RESIDUE 001 87 CONECT C01 3 C02 C06 C10 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 O03 CONECT C04 3 C03 C05 O04 CONECT C05 3 C04 C06 O05 CONECT C06 3 C01 C05 H061 CONECT O03 2 C03 C07 CONECT C07 4 O03 H071 H072 H073 CONECT O04 2 C04 C08 CONECT C08 4 O04 H081 H082 H083 CONECT O05 2 C05 C09 CONECT C09 4 O05 H091 H092 H093 CONECT C10 4 C01 F10 F11 C11 CONECT F10 1 C10 CONECT F11 1 C10 CONECT C11 3 C10 O11 N12 CONECT O11 1 C11 CONECT N12 3 C11 C12 C16 CONECT C12 4 N12 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N12 C15 C17 H161 CONECT C17 3 C16 O17 O18 CONECT O17 1 C17 CONECT O18 2 C17 C18 CONECT C18 4 O18 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 N23 H231 CONECT N23 2 C23 C24 CONECT C24 3 N23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C22 C25 H261 CONECT C27 4 C18 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C30 C34 H351 CONECT H021 1 C02 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 END HET 001 87 HETSYN 001 FKB-001 HETNAM 001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIP HETNAM 2 001 ERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PR HETNAM 3 001 OPYL)-BUTYL ESTER FORMUL 001 C35 H42 F2 N2 O6 RESIDUE 002 67 CONECT C1 4 C2 C6 N3 H1 CONECT C2 4 C1 C3 C12 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 N3 C22 O4 CONECT C6 3 C1 O6 N2 CONECT C7 4 C8 C11 N2 H7 CONECT C8 4 C7 C13 H81 H82 CONECT C9 3 C10 N1 O3 CONECT C10 4 C9 C22 H101 H102 CONECT C11 3 C7 O1 O5 CONECT C12 4 C2 H121 H122 H123 CONECT N3 3 C1 C5 HN3 CONECT O6 1 C6 CONECT O1 1 C11 CONECT O2 2 N1 HO2 CONECT C13 4 C8 C20 C21 H13 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT N1 3 C9 O2 HN1 CONECT O3 1 C9 CONECT C22 4 C5 C10 C23 H22 CONECT C23 4 C22 C14 H231 H232 CONECT O4 1 C5 CONECT N2 3 C6 C7 HN2 CONECT O5 2 C11 HO5 CONECT C14 3 C23 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT HO2 1 O2 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN1 1 N1 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN2 1 N2 CONECT HO5 1 O5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 002 67 HETNAM 002 N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOL HETNAM 2 002 EUCYL-L-LEUCINE FORMUL 002 C23 H35 N3 O6 RESIDUE 003 58 CONECT C2 3 O11 N3 N1 CONECT O11 1 C2 CONECT N3 3 C2 C7 C4 CONECT C7 4 N3 C8 H7C1 H7C2 CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C4 3 N3 N16 C5 CONECT N16 2 C4 N15 CONECT N15 3 N16 C23 C14 CONECT C23 4 N15 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C30 C28 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C28 H33 CONECT C28 3 C29 C33 C27 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C14 3 N15 C17 C5 CONECT C17 3 C14 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 N20 H21 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C5 3 C4 C14 C6 CONECT C6 3 C5 O13 N1 CONECT O13 1 C6 CONECT N1 3 C2 C6 C12 CONECT C12 4 N1 H121 H122 H123 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 003 58 HETNAM 003 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3 HETNAM 2 003 -PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-D HETNAM 3 003 IONE FORMUL 003 C26 H25 N5 O2 RESIDUE 007 30 CONECT C1 4 C2 C3 H1C1 H1C2 CONECT C2 4 C1 C4 H2C1 H2C2 CONECT C3 4 C1 C5 C6 C12 CONECT C4 4 C2 C5 H4C1 H4C2 CONECT C5 4 C3 C4 H5C1 H5C2 CONECT C6 3 C3 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 H11 CONECT C12 4 C3 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET 007 30 HETSYN 007 1-(1-PHENYLCYCLOPENTYL)METHANAMINE HETNAM 007 1-METHYLAMINE-1-BENZYL-CYCLOPENTANE FORMUL 007 C12 H17 N1 RESIDUE 008 48 CONECT F7 1 C1 CONECT C1 3 F7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT C8 4 C6 C9 H8C1 H8C2 CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 H101 H102 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C19 C15 CONECT C19 4 N14 C18 H191 H192 CONECT C18 3 C19 C20 C17 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C17 3 C18 C23 C16 CONECT C23 3 C22 C17 H23 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 N14 C16 C24 H15 CONECT C24 3 C15 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 H261 H262 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H261 1 N26 CONECT H262 1 N26 END HET 008 48 HETNAM 008 (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4 HETNAM 2 008 -TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE FORMUL 008 C20 H22 F1 N3 O2 RESIDUE 017 75 CONECT N1 3 C2 H11 H12 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H321 H322 CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H20 1 N20 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 017 75 HETSYN 017 TMC114; UIC-94017 HETNAM 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[ HETNAM 2 017 (4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYD HETNAM 3 017 ROXYPROPYLCARBAMATE FORMUL 017 C27 H37 N3 O7 S1 RESIDUE 033 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 C9 C41 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C4 C12 CONECT C14 3 C12 N15 O17 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C18 C22 CONECT O17 1 C14 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C27 3 C20 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 S37 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT S37 4 C30 N38 O39 O40 CONECT N38 3 S37 C41 H38 CONECT O39 1 S37 CONECT O40 1 S37 CONECT C41 4 C7 N38 C42 H41 CONECT C42 3 C41 O45 O50 CONECT O45 1 C42 CONECT O50 2 C42 H50 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H38 1 N38 CONECT H41 1 C41 CONECT H50 1 O50 END HET 033 59 HETSYN 033 WAY033 HETNAM 033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL HETNAM 2 033 -4-YL}SULFONYL)-L-VALINE FORMUL 033 C26 H24 N2 O6 S1 RESIDUE 039 46 CONECT CAU 4 OAT HAU1 HAU2 HAU3 CONECT OAT 2 CAU CAP CONECT CAP 3 OAT CAQ CAH CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAJ HAR CONECT CAJ 3 CAR CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAP CAI NAG CONECT NAG 3 CAH CAF CAO CONECT CAF 3 NAG OAB CAE CONECT OAB 1 CAF CONECT CAE 3 CAF CAD CAM CONECT CAD 3 CAE CL CAC CONECT CL 1 CAD CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAC CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAE CAL NAN CONECT NAN 2 CAM CAO CONECT CAO 3 NAG NAN CAS CONECT CAS 4 CAO S6 HAS1 HAS2 CONECT S6 2 CAS C6 CONECT C6 3 S6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2 1 C2 END HET 039 46 HETSYN 039 PIK-39 HETNAM 039 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHEN HETNAM 2 039 YL)QUINAZOLIN-4(3H)-ONE FORMUL 039 C21 H15 Cl1 N6 O2 S1 RESIDUE 03R 65 CONECT C1 3 N2 C3 O4 CONECT N2 2 C1 C5 CONECT C3 3 C1 C6 F7 CONECT O4 2 C1 C8 CONECT C5 3 N2 C9 O10 CONECT C6 3 C3 C9 N11 CONECT F7 1 C3 CONECT C8 3 O4 C12 C13 CONECT C9 3 C5 C6 F14 CONECT O10 2 C5 C15 CONECT N11 3 C6 C16 H11 CONECT C12 3 C8 C17 C18 CONECT C13 3 C8 C19 H13 CONECT F14 1 C9 CONECT C15 3 O10 C20 C21 CONECT C16 4 N11 C22 C23 H16 CONECT C17 3 C12 C24 H17 CONECT C18 3 C12 O25 O26 CONECT C19 3 C13 C24 H19 CONECT C20 3 C15 C27 H20 CONECT C21 3 C15 C28 H21 CONECT C22 4 C16 C29 H221 H222 CONECT C23 4 C16 H231 H232 H233 CONECT C24 3 C17 C19 H24 CONECT O25 1 C18 CONECT O26 2 C18 H26 CONECT C27 3 C20 C30 C31 CONECT C28 3 C21 C30 H28 CONECT C29 4 C22 C32 H291 H292 CONECT C30 3 C27 C28 H30 CONECT C31 3 C27 N33 N34 CONECT C32 3 C29 C35 C36 CONECT N33 2 C31 H33 CONECT N34 3 C31 H341 H342 CONECT C35 3 C32 C37 H35 CONECT C36 3 C32 C38 H36 CONECT C37 3 C35 C39 H37 CONECT C38 3 C36 C39 H38 CONECT C39 3 C37 C38 H39 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H26 1 O26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H33 1 N33 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 END HET 03R 65 HETNAM 03R 2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[( HETNAM 2 03R 1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC HETNAM 3 03R ACID FORMUL 03R C29 H26 F2 N4 O4 RESIDUE 041 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C24 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O21 CONECT O9 2 C3 C10 CONECT C10 3 O9 N11 C12 CONECT N11 2 C4 C10 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O23 CONECT C16 3 C15 C17 F22 CONECT C17 3 C12 C16 H17 CONECT O21 2 C6 H21 CONECT F22 1 C16 CONECT O23 2 C15 H23 CONECT C24 3 C2 C25 H24 CONECT C25 3 C24 H251 H252 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H21 1 O21 CONECT H23 1 O23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 END HET 041 30 HETNAM 041 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-O HETNAM 2 041 L FORMUL 041 C15 H10 F1 N1 O3 RESIDUE 042 52 CONECT C10 4 C11 O3 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C3 4 C2 O1 C4 H3 CONECT C2 4 C3 O1 C9 H2 CONECT O1 2 C3 C2 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C12 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C12 4 C5 O8 C13 H12 CONECT O8 2 C12 HO8 CONECT C13 4 C12 H131 H132 H133 CONECT N2 3 C6 C7 HN2 CONECT C7 4 N2 C8 C14 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C8 HO7 CONECT C14 4 C7 C16 C15 H14 CONECT C16 4 C14 C17 H161 H162 CONECT C15 4 C14 H151 H152 H153 CONECT C17 4 C16 H171 H172 H173 CONECT O6 1 C8 CONECT C9 3 C2 O2 O3 CONECT O2 1 C9 CONECT O3 2 C10 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT HO8 1 O8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 042 52 HETSYN 042 CA042, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 042 -THREONYL-L-ISOLEUCINE HETNAM 042 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-T HETNAM 2 042 HREONYL-L-ISOLEUCINE FORMUL 042 C16 H26 N2 O8 RESIDUE 047 53 CONECT N1 3 C2 C5 C40 CONECT C2 3 N1 C3 C38 CONECT C3 3 C2 C4 C32 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 H5 CONECT C7 4 C4 N10 H71 H72 CONECT N10 3 C7 C12 HN10 CONECT C12 4 N10 C15 H121 H122 CONECT C15 4 C12 C17 C29 H15 CONECT C17 4 C15 C20 H171 H172 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 C26 H231 H232 CONECT C26 4 C23 C29 H261 H262 CONECT C29 4 C15 C26 H291 H292 CONECT C32 3 C3 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C34 C38 H36 CONECT C38 3 C2 C36 H38 CONECT C40 3 N1 C41 C48 CONECT C41 3 C40 C43 H41 CONECT C43 3 C41 C45 H43 CONECT C45 3 C43 C46 C50 CONECT C46 3 C45 C48 H46 CONECT C48 3 C40 C46 H48 CONECT C50 4 C45 H501 H502 H503 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET 047 53 HETNAM 047 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHY HETNAM 2 047 L}METHANAMINE FORMUL 047 C23 H28 N2 RESIDUE 061 58 CONECT N1 2 N2 C5 CONECT N2 2 N1 N3 CONECT N3 2 N2 N4 CONECT N4 3 N3 C5 HN4 CONECT C5 3 N1 N4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C7 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 C15 N19 H181 H182 CONECT N19 3 C18 C20 C33 CONECT C20 3 N19 C21 N25 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT N25 2 C20 C26 CONECT C26 3 N25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 O30 C31 CONECT O30 2 C29 HOU CONECT C31 3 C29 C32 H31 CONECT C32 3 C26 C31 C33 CONECT C33 3 N19 C32 O34 CONECT O34 1 C33 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HOU 1 O30 CONECT H31 1 C31 END HET 061 58 HETSYN 061 L-159,061 HETNAM 061 2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-Y HETNAM 2 061 LMETHYL]-3H-QUINAZOLIN-4-ONE FORMUL 061 C26 H24 N6 O2 RESIDUE 062 60 CONECT N1 3 C2 C6 O60 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C10 3 C3 C11 C13 CONECT C11 3 C10 C12 C16 CONECT C12 4 C4 C11 O21 C22 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O21 2 C12 H21 CONECT C22 3 C12 N23 O63 CONECT N23 3 C22 C24 C27 CONECT C24 4 N23 C25 C34 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 N23 C26 H271 H272 CONECT C34 3 C24 N36 O64 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 3 C37 C41 C45 CONECT C41 3 C38 C42 H41 CONECT C42 3 C41 C43 CL1 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C38 C44 C53 CONECT CL1 1 C42 CONECT C53 4 C45 N54 H531 H532 CONECT N54 3 C53 H541 H542 CONECT O60 1 N1 CONECT O63 1 C22 CONECT O64 1 C34 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 N54 CONECT H542 1 N54 END HET 062 60 HETNAM 062 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMET HETNAM 2 062 HYL-5-CHLOROBENZYLAMIDE, N-OXIDE FORMUL 062 C26 H25 Cl1 N4 O4 RESIDUE 072 90 CONECT S1B 2 C1B C2A CONECT C1A 3 C1B O1A N3A CONECT C1B 4 S1B C1A C1C H1B CONECT O1A 1 C1A CONECT C1C 4 C1B C1D H1C1 H1C2 CONECT C1D 3 C1C O1D N4A CONECT O1D 1 C1D CONECT C2A 4 S1B C2B N3A H2A CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G H2H1 H2H2 H2H3 CONECT N3A 3 C1A C2A C3B CONECT C3B 4 N3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 3 C3E C3G C3H CONECT C3G 3 C3F C3I H3G CONECT C3H 3 C3F C3J H3H CONECT C3I 3 C3G C3K H3I CONECT C3J 3 C3H C3K H3J CONECT C3K 3 C3I C3J C3L CONECT C3L 3 C3K O3M O3N CONECT O3M 2 C3L HOM3 CONECT O3N 1 C3L CONECT N4A 3 C1D C4B C5B CONECT C4B 4 N4A C4C H4B1 H4B2 CONECT C4C 3 C4B C4E C4D CONECT C4E 3 C4C C4G H4E CONECT C4D 3 C4C C4F H4D CONECT C4G 3 C4E C4H H4G CONECT C4F 3 C4D C4H H4F CONECT C4H 3 C4G C4F H4H CONECT C5B 4 N4A C5C H5B1 H5B2 CONECT C5C 3 C5B C5D C5E CONECT C5D 3 C5C C5F H5D CONECT C5E 3 C5C C5G H5E CONECT C5F 3 C5D C5H H5F CONECT C5G 3 C5E C5H H5G CONECT C5H 3 C5F C5G H5H CONECT H1B 1 C1B CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2A 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2H3 1 C2H CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3G 1 C3G CONECT H3H 1 C3H CONECT H3I 1 C3I CONECT H3J 1 C3J CONECT HOM3 1 O3M CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4E 1 C4E CONECT H4D 1 C4D CONECT H4G 1 C4G CONECT H4F 1 C4F CONECT H4H 1 C4H CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5D 1 C5D CONECT H5E 1 C5E CONECT H5F 1 C5F CONECT H5G 1 C5G CONECT H5H 1 C5H END HET 072 90 HETSYN 072 THIAZOLIDINONE; GW0072 HETNAM 072 (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OX HETNAM 2 072 O-5-THIAZOLIDINE FORMUL 072 C37 H46 N2 O4 S1 RESIDUE 073 71 CONECT O71 1 C65 CONECT C65 3 O71 O66 C58 CONECT O66 2 C65 C67 CONECT C67 4 O66 H671 H672 H673 CONECT C58 3 C65 C57 C59 CONECT C57 3 C58 C56 H57 CONECT C56 3 C57 C55 H56 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C55 H60 CONECT C55 3 C56 C60 C11 CONECT C11 4 C55 N12 C13 C37 CONECT N12 3 C11 N23 C19 CONECT N23 2 N12 N22 CONECT N22 2 N23 C18 CONECT C18 3 N22 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C19 3 N12 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 H16 CONECT C13 4 C11 C2 H131 H132 CONECT C2 3 C13 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C28 C6 CONECT C28 4 C5 F30 P31 F29 CONECT F30 1 C28 CONECT P31 4 C28 O34 O33 O32 CONECT O34 2 P31 H34 CONECT O33 1 P31 CONECT O32 2 P31 H32 CONECT F29 1 C28 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C37 4 C11 C38 H371 H372 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 C43 H41 CONECT C43 3 C41 C49 C45 CONECT C49 3 C43 C48 H49 CONECT C48 3 C49 C47 H48 CONECT C47 3 C48 C46 H47 CONECT C46 3 C47 C45 H46 CONECT C45 3 C43 C46 H45 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H34 1 O34 CONECT H32 1 O32 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H45 1 C45 END HET 073 71 HETNAM 073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOX HETNAM 2 073 YCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO) HETNAM 3 073 METHYLPHOSPHONIC ACID FORMUL 073 C32 H28 F2 N3 O5 P1 RESIDUE 074 58 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 HN11 CONECT C4 3 N1 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 C6 O2 H51 CONECT C6 4 C5 C7 H61 H62 CONECT O2 2 C5 HO21 CONECT C7 3 C6 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN21 CONECT C8 4 N2 C9 C13 H81 CONECT C9 4 C8 C10 C11 H91 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 3 C8 O4 N3 CONECT O4 1 C13 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 N3 C16 C18 H171 CONECT C18 3 C17 O OT CONECT O 1 C18 CONECT OT 2 C18 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN11 1 N1 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO21 1 O2 CONECT HN21 1 N2 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT HXT 1 OT END HET 074 58 HETSYN 074 CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONY HETSYN 2 074 L)-L-ISOLEUCYL-L-PROLINE] HETNAM 074 [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROL HETNAM 2 074 INE FORMUL 074 C18 H31 N3 O6 RESIDUE 075 101 CONECT O4 1 C20 CONECT C20 3 O4 N4 C17 CONECT N4 3 C20 C31 HN4 CONECT C31 4 N4 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C38 3 C34 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C32 C37 C39 CONECT C39 4 C36 C35 H391 H392 CONECT C35 4 C31 C39 O7 H35 CONECT O7 2 C35 HO7 CONECT C17 4 C20 C18 N3 H17 CONECT C18 4 C17 C29 C30 S1 CONECT C29 4 C18 H291 H292 H293 CONECT C30 4 C18 H301 H302 H303 CONECT S1 2 C18 C19 CONECT C19 4 S1 N3 H191 H192 CONECT N3 3 C17 C19 C16 CONECT C16 3 N3 O3 C14 CONECT O3 1 C16 CONECT C14 4 C16 O1 C13 H14 CONECT O1 2 C14 HO1 CONECT C13 4 C14 C15 N2 H13 CONECT C15 4 C13 C22 H151 H152 CONECT C22 3 C15 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N2 3 C13 C12 HN2 CONECT C12 3 N2 O5 C21 CONECT O5 1 C12 CONECT C21 4 C12 C11 N1 H21 CONECT C11 4 C21 S H111 H112 CONECT S 4 C11 O8 C28 O6 CONECT O8 1 S CONECT C28 4 S H281 H282 H283 CONECT O6 1 S CONECT N1 3 C21 C10 HN1 CONECT C10 3 N1 O2 C9 CONECT O2 1 C10 CONECT C9 4 C10 O H91 H92 CONECT O 2 C9 C5 CONECT C5 3 O C2 C6 CONECT C2 3 C5 C1 C3 CONECT C1 3 C2 C H1 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 N H4 CONECT N 2 C4 C CONECT C 3 C1 N H CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT HN4 1 N4 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H35 1 C35 CONECT HO7 1 O7 CONECT H17 1 C17 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H14 1 C14 CONECT HO1 1 O1 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN2 1 N2 CONECT H21 1 C21 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H 1 C CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET 075 101 HETNAM 075 (4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-3- HETNAM 2 075 [(2S,3S)-2-HYDROXY-3-{[(2R)-2-{[(ISOQUINOLIN-5-YLOXY)AC HETNAM 3 075 ETYL]AMINO}-3-(METHYLSULFONYL)PROPANOYL]AMINO}-4-PHENYL HETNAM 4 075 BUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE FORMUL 075 C40 H45 N5 O9 S2 RESIDUE 084 66 CONECT C50 4 C49 H501 H502 H503 CONECT C49 4 C50 N48 C54 H49 CONECT N48 3 C49 C40 H48 CONECT C40 3 N48 N39 N41 CONECT N39 2 C40 C38 CONECT C38 3 N39 C37 H38 CONECT C37 3 C38 C12 H37 CONECT C12 3 C37 N41 C1 CONECT N41 2 C40 C12 CONECT C1 3 C12 C5 N2 CONECT C5 3 C1 N4 C11 CONECT N4 2 C5 C3 CONECT C3 3 N4 C10 N2 CONECT C10 4 C3 C13 C17 H10 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C10 C16 H171 H172 CONECT N2 3 C1 C3 C6 CONECT C6 4 N2 H61 H62 H63 CONECT C11 3 C5 C28 C32 CONECT C28 3 C11 C29 H28 CONECT C29 3 C28 C30 C44 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C11 C31 H32 CONECT C44 4 C29 F45 F46 F47 CONECT F45 1 C44 CONECT F46 1 C44 CONECT F47 1 C44 CONECT C54 3 C49 C60 C56 CONECT C60 3 C54 C59 H60 CONECT C59 3 C60 C58 H59 CONECT C58 3 C59 C57 H58 CONECT C57 3 C58 C56 H57 CONECT C56 3 C54 C57 H56 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H49 1 C49 CONECT H48 1 N48 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H57 1 C57 CONECT H56 1 C56 END HET 084 66 HETNAM 084 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL- HETNAM 2 084 4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDIN HETNAM 3 084 E FORMUL 084 C28 H29 F3 N6 RESIDUE 090 42 CONECT OAU 1 CAO CONECT CAO 3 OAU CAP NAN CONECT CAP 3 CAO CAQ CAV CONECT CAQ 3 CAP NAR HAQ CONECT NAR 2 CAQ CAX CONECT CAX 3 NAR CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAP CAW HAV CONECT NAN 3 CAO CAM HAN CONECT CAM 3 NAN NAL NAG CONECT NAL 2 CAM CAK CONECT CAK 3 NAL CAJ CAE CONECT CAJ 3 CAK OAT CAI CONECT OAT 2 CAJ CAZ CONECT CAZ 4 OAT HAZ1 HAZ2 HAZ3 CONECT CAE 3 CAK CAF CAD CONECT CAF 3 CAE NAG NAA CONECT NAG 3 CAM CAF CAH CONECT CAH 3 NAG CAB HAH CONECT CAB 3 CAH NAA HAB CONECT NAA 3 CAF CAB HAA CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAI HAC CONECT CAI 3 CAJ CAC OAS CONECT OAS 2 CAI CAY CONECT CAY 4 OAS HAY1 HAY2 HAY3 CONECT HAQ 1 CAQ CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAN 1 NAN CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAH 1 CAH CONECT HAB 1 CAB CONECT HAA 1 NAA CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET 090 42 HETSYN 090 N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5- HETSYN 2 090 YL)NICOTINAMIDE;PIK-90 HETNAM 090 N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5 HETNAM 2 090 -YL)NICOTINAMIDE FORMUL 090 C18 H16 N5 O3 1+ RESIDUE 093 40 CONECT OAM 1 SAN CONECT SAN 4 OAM OAO NAU CAF CONECT OAO 1 SAN CONECT NAU 3 SAN CAV HAU CONECT CAV 4 NAU CAW HAV1 HAV2 CONECT CAW 4 CAV OAX HAW1 HAW2 CONECT OAX 2 CAW HAX CONECT CAF 3 SAN CAB CAG CONECT CAB 3 CAF CL CAC CONECT CL 1 CAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAH HAD CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAD CAG CAI CONECT CAI 3 CAH CAJ SAP CONECT CAJ 3 CAI CAE NAK CONECT CAE 4 CAJ HAE1 HAE2 HAE3 CONECT NAK 3 CAJ CAQ HAK CONECT SAP 2 CAI CAQ CONECT CAQ 3 NAK SAP NAR CONECT NAR 2 CAQ CAS CONECT CAS 3 NAR OAL CAT CONECT OAL 1 CAS CONECT CAT 4 CAS HAT1 HAT2 HAT3 CONECT HAU 1 NAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX 1 OAX CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAK 1 NAK CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT END HET 093 40 HETSYN 093 PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]S HETSYN 2 093 ULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACET HETSYN 3 093 AMIDE HETNAM 093 N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIA HETNAM 2 093 ZOLE-2-YL)-ACETAMIDE FORMUL 093 C14 H16 Cl1 N3 O4 S2 RESIDUE 094 52 CONECT F1 1 C1 CONECT C1 3 F1 C2 C24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S1 C23 CONECT S1 2 C4 C5 CONECT C5 3 S1 C6 N3 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N1 C11 CONECT N1 3 C8 C9 C12 CONECT C9 3 N1 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 HN2 CONECT C10 4 N2 C11 H101 H102 CONECT C11 3 C8 C10 N3 CONECT N3 2 C5 C11 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 CL1 C14 CONECT CL1 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 CL2 CONECT CL2 1 C17 CONECT C18 3 C6 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 N4 H201 H202 CONECT N4 3 C20 C21 HN4 CONECT C21 4 N4 C22 H211 H212 CONECT C22 4 C18 C21 H221 H222 CONECT C23 3 C4 F2 C24 CONECT F2 1 C23 CONECT C24 3 C1 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN4 1 N4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 END HET 094 52 HETNAM 094 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL] HETNAM 2 094 -7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3 HETNAM 3 094 ,2-D]PYRIMIDIN-2(1H)-ONE FORMUL 094 C24 H18 Cl2 F2 N4 O1 S1 RESIDUE 097 50 CONECT N1 3 C4 C5 HN1 CONECT C2 4 C1 H21 H22 H23 CONECT O2 1 C10 CONECT C4 3 N1 C14 O1 CONECT O3 2 N3 HO3 CONECT C5 4 N1 C6 C10 H5 CONECT C6 4 C5 C8 C9 C7 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT C10 3 O2 C5 N2 CONECT C11 4 N2 H111 H112 H113 CONECT N3 3 O3 C12 HN3 CONECT C12 3 N3 O4 C13 CONECT O4 1 C12 CONECT C13 3 C12 O5 C14 CONECT O5 2 C13 HO5 CONECT C14 3 C4 C13 C15 CONECT C15 4 C14 C1 H151 H152 CONECT C1 4 C2 C15 C3 H1 CONECT C3 4 C1 H31 H32 H33 CONECT O1 1 C4 CONECT C7 4 C6 H71 H72 H73 CONECT N2 3 C10 C11 HN2 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN2 1 N2 END HET 097 50 HETSYN 097 MARIMASTAT HETNAM 097 N4-(2,2-DIMETHYL-1-METHYLCARBAMOYL-PROPYL)-2,N1-DIHYDRO HETNAM 2 097 XY-3-ISOBUTYL-SUCCINAMIDE FORMUL 097 C15 H27 N3 O5 RESIDUE 0A0 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB CM CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG H8 CONECT OXT 2 C HXT CONECT CM 4 CA HMC1 HMC2 HMC3 CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H8 1 OD2 CONECT HXT 1 OXT END HET 0A0 19 HETNAM 0A0 2-methyl-L-aspartic acid FORMUL 0A0 C5 H9 N1 O4 RESIDUE 0A1 27 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ CM CONECT CM 4 OH HMC1 HMC2 HMC3 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0A1 27 HETNAM 0A1 O-methyl-L-tyrosine FORMUL 0A1 C10 H13 N1 O3 RESIDUE 0A2 39 CONECT C01 4 C02 O11 H011 H012 CONECT C02 4 C01 H021 H022 H023 CONECT N03 3 C04 H031 H032 CONECT C04 4 N03 C05 B10 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 H091 H092 CONECT B10 4 C04 O11 O12 OXT CONECT O11 2 C01 B10 CONECT O12 2 B10 C18 CONECT C18 4 O12 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT OXT 2 B10 HXT CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 CONECT H031 1 N03 CONECT H032 1 N03 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 N09 CONECT H092 1 N09 CONECT HXT 1 OXT CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 0A2 39 HETNAM 0A2 [(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate( HETNAM 2 0A2 1-) FORMUL 0A2 C9 H24 B1 N2 O3 1- RESIDUE 0A3 44 CONECT OG 2 C8 H17 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' H4B CONECT N5 3 C4 C6 H5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 HA1 HB2 CONECT N19 2 C14 C17 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H5 1 N5 CONECT H4B 1 O4B CONECT H7 1 C7 CONECT H10 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT HA1 1 N18 CONECT HB2 1 N18 CONECT H17 1 OG END HET 0A3 44 HETNAM 0A3 (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(meth HETNAM 2 0A3 oxyimino)acetyl]amino}(carboxy)methyl]-5-methyl-3,6-dih HETNAM 3 0A3 ydro-2H-1,3-thiazine-4-carboxylic acid FORMUL 0A3 C14 H17 N5 O6 S2 RESIDUE 0A4 37 CONECT OG 2 C8 H14 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 H3'1 H3'2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4A 1 O4A CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H14 1 OG END HET 0A4 37 HETNAM 0A4 (2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}- HETNAM 2 0A4 5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic HETNAM 3 0A4 acid FORMUL 0A4 C14 H14 N2 O5 S2 RESIDUE 0A5 25 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT OXT 2 C HXT CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H 1 N CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD21 1 ND2 CONECT HD22 1 ND2 END HET 0A5 25 HETNAM 0A5 N~2~-propanoyl-L-asparagine FORMUL 0A5 C7 H12 N2 O4 RESIDUE 0A6 21 CONECT O01 1 C02 CONECT C02 3 O01 C03 O10 CONECT C03 4 C02 O04 C05 H03 CONECT O04 2 C03 H04 CONECT C05 4 C03 C06 H051 H052 CONECT C06 3 C05 O07 OXT CONECT O07 1 C06 CONECT C08 4 C09 O10 H081 H082 CONECT C09 4 C08 H091 H092 H093 CONECT O10 2 C02 C08 CONECT OXT 2 C06 HOT CONECT H03 1 C03 CONECT H04 1 O04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT HOT 1 OXT CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 END HET 0A6 21 HETNAM 0A6 (3R)-4-ethoxy-3-hydroxy-4-oxobutanoic acid FORMUL 0A6 C6 H10 O5 RESIDUE 0A7 21 CONECT O01 1 C11 CONECT C02 3 C03 C07 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C10 CONECT C05 3 C04 C06 C08 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 H07 CONECT C08 3 C05 O09 OXT CONECT O09 1 C08 CONECT C10 4 C04 C11 H101 H102 CONECT C11 3 O01 C10 O12 CONECT O12 2 C11 H12 CONECT OXT 2 C08 HOT CONECT H02 1 C02 CONECT H03 1 C03 CONECT H07 1 C07 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H06 1 C06 CONECT HOT 1 OXT CONECT H12 1 O12 END HET 0A7 21 HETNAM 0A7 2-(carboxymethyl)benzoic acid FORMUL 0A7 C9 H8 O4 RESIDUE 0A8 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HBC1 HBC2 CONECT SG 2 CB C1 CONECT C1 3 SG O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C2 H1 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 CL1 H3C1 H3C2 CONECT CL1 1 C3 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H1 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET 0A8 24 HETNAM 0A8 S-[(2-chloroethyl)carbamoyl]-L-cysteine FORMUL 0A8 C6 H11 Cl1 N2 O3 S1 RESIDUE 0A9 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O 1 C CONECT CM 4 OXT HMC1 HMC2 HMC3 CONECT OXT 2 C CM CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0A9 26 HETNAM 0A9 methyl L-phenylalaninate FORMUL 0A9 C10 H13 N1 O2 RESIDUE 0AA 22 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HB CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HA CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT O1 2 C C1 CONECT C1 4 O1 H1C1 H1C2 H1C3 CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET 0AA 22 HETNAM 0AA methyl L-valinate FORMUL 0AA C6 H13 N1 O2 RESIDUE 0AB 18 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HB CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HA CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 3 CB C1 HG2 CONECT O1 2 C C1 CONECT C1 3 CG2 O1 H1 CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG2 1 CG2 CONECT H1 1 C1 END HET 0AB 18 HETNAM 0AB (3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one FORMUL 0AB C6 H9 N1 O2 RESIDUE 0AC 33 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C2 HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 4 C2 CA1 H1C1 H1C2 CONECT C2 4 CA C1 O H2 CONECT O 2 C2 H CONECT CA1 4 C1 C HA11 HA12 CONECT C 3 CA1 O1 OXT CONECT O1 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H2 1 C2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H 1 O CONECT HXT 1 OXT END HET 0AC 33 HETNAM 0AC (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid FORMUL 0AC C12 H17 N1 O3 RESIDUE 0AD 46 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C4A H2 CONECT C4A 4 N2 C5A H4A1 H4A2 CONECT C5A 4 C4A C6A H5A1 H5A2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 4 C5A H17 H18 H19 CONECT OP3 2 P H20 CONECT HP1 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H17 1 C6A CONECT H18 1 C6A CONECT H19 1 C6A CONECT H20 1 OP3 END HET 0AD 46 HETNAM 0AD 2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate) FORMUL 0AD C13 H20 N5 O7 P1 RESIDUE 0AF 28 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 O1 CH2 CONECT O1 2 CZ2 H1 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT H1 1 O1 CONECT HH2 1 CH2 END HET 0AF 28 HETNAM 0AF 7-hydroxy-L-tryptophan FORMUL 0AF C11 H12 N2 O3 RESIDUE 0AG 31 CONECT C3 4 C4 H31 H32 H33 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C1 CONECT C1 3 O2 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET 0AG 31 HETNAM 0AG N-(ethoxycarbonyl)-L-leucine FORMUL 0AG C9 H17 N1 O4 RESIDUE 0AH 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA O2 HBC1 HBC2 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 CB C1 CONECT C2 4 C1 BR2 H2C1 H2C2 CONECT BR2 1 C2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H2C1 1 C2 CONECT H2C2 1 C2 END HET 0AH 19 HETNAM 0AH O-(bromoacetyl)-L-serine FORMUL 0AH C5 H8 Br1 N1 O4 RESIDUE 0AI 32 CONECT O6 1 C6 CONECT C6 3 O6 C5 O71 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H1 CONECT C5 4 C6 O5 C4 H5 CONECT O1 2 C1 CM CONECT CM 4 O1 HMC1 HMC2 HMC3 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HA CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HC CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 N2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT O71 2 C6 H15 CONECT H15 1 O71 END HET 0AI 32 HETNAM 0AI methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosid HETNAM 2 0AI uronic acid FORMUL 0AI C9 H15 N1 O7 RESIDUE 0AJ 19 CONECT CA 4 CB HAC1 HAC2 HAC3 CONECT CB 4 CA SG S HB CONECT SG 2 CB CD CONECT CD 4 SG HDC1 HDC2 HDC3 CONECT S 2 CB C1 CONECT C1 4 S C2 H1C1 H1C2 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HAC3 1 CA CONECT HB 1 CB CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HDC3 1 CD CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 END HET 0AJ 19 HETNAM 0AJ (1R)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane FORMUL 0AJ C5 H12 S2 RESIDUE 0AK 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG C1 CONECT C1 4 OD2 C2 H1C1 H1C2 CONECT C2 4 C1 CL H2C1 H2C2 CONECT CL 1 C2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 END HET 0AK 22 HETNAM 0AK (2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid FORMUL 0AK C6 H10 Cl1 N1 O4 RESIDUE 0AL 33 CONECT C1 4 C2 O5 OXT H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7C1 H7C2 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 P CONECT O5 2 C1 C5 CONECT O6 2 C6 HC CONECT O7 2 C7 H7 CONECT P 4 O4 O2P O3P O4P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O4P 2 P H4P CONECT OXT 2 C1 HOT CONECT H1 1 C1 CONECT H2 1 C2 CONECT HOT 1 OXT CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HC 1 O6 CONECT H7 1 O7 CONECT H2P 1 O2P CONECT H4P 1 O4P END HET 0AL 33 HETNAM 0AL 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose FORMUL 0AL C7 H15 O10 P1 RESIDUE 0AM 56 CONECT P1 4 O1 O2 O3 O6 CONECT O1 1 P1 CONECT O2 2 P1 H1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H3 H4 CONECT C2 4 C1 O4 C3 H5 CONECT O4 2 C2 C5 CONECT C3 4 C2 O5 C4 H6 CONECT O5 2 C3 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 O4 C4 N1 H7 CONECT N1 3 C5 C6 C16 CONECT C6 3 N1 N2 H11 CONECT N2 2 C6 C7 CONECT C7 3 N2 C8 C16 CONECT C8 3 C7 N3 N4 CONECT N3 3 C8 C9 H26 CONECT S1 2 S2 C11 CONECT S2 2 S1 C14 CONECT C9 4 N3 C10 H12 H13 CONECT C10 4 C9 C11 H18 H19 CONECT C11 4 S1 C10 H14 H15 CONECT C12 4 C13 H20 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 S2 C13 H16 H17 CONECT N4 2 C8 C15 CONECT C15 3 N4 N5 H25 CONECT C16 3 N1 C7 N5 CONECT N5 2 C15 C16 CONECT O6 2 P1 H2 CONECT H1 1 O2 CONECT H2 1 O6 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 O5 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C6 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C15 CONECT H26 1 N3 END HET 0AM 56 HETNAM 0AM 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(di HETNAM 2 0AM hydrogen phosphate) FORMUL 0AM C16 H26 N5 O6 P1 S2 RESIDUE 0AO 28 CONECT N1 3 C1 HN1 HN2 CONECT C1 4 N1 C2 C3 H8 CONECT C2 3 C1 O1 H10 CONECT C3 4 C1 C4 H11 H12 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 HXT CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H13 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C4 C8 C12 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HXT 1 C5 CONECT H2 1 C6 CONECT H3 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT O1 1 C2 CONECT H8 1 C1 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C7 END HET 0AO 28 HETNAM 0AO (2S)-2-amino-3-naphthalen-1-ylpropanal FORMUL 0AO C13 H13 N1 O1 RESIDUE 0AP 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H10 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT P1 4 O3' O11 O21 O31 CONECT O11 1 P1 CONECT O21 2 P1 H11 CONECT O31 2 P1 H12 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H13 CONECT C6 3 N1 C5 H14 CONECT OP3 2 P H15 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H10 1 OP2 CONECT H11 1 O21 CONECT H12 1 O31 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 OP3 END HET 0AP 39 HETNAM 0AP 2'-deoxycytidine 3',5'-bis(dihydrogen phosphate) FORMUL 0AP C9 H15 N3 O10 P2 RESIDUE 0AQ 33 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 1 P CONECT OP2 2 P H11 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 CONECT OXT 2 P H12 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H11 1 OP2 CONECT H12 1 OXT END HET 0AQ 33 HETNAM 0AQ 5-bromo-2'-deoxyuridine 5'-(dihydrogen phosphate) FORMUL 0AQ C9 H12 Br1 N2 O8 P1 RESIDUE 0AT 35 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 O71 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N2 3 C2 C7 HB CONECT O1 2 C1 HA CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O71 1 C7 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H15 CONECT O3P 2 P H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 N2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 CONECT HD 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H15 1 O2P CONECT H16 1 O3P END HET 0AT 35 HETNAM 0AT 2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyra HETNAM 2 0AT nose FORMUL 0AT C8 H16 N1 O9 P1 RESIDUE 0AU 34 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 1 P CONECT OP2 2 P H11 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 I CONECT C6 3 N1 C5 H6 CONECT I 1 C5 CONECT OXT 2 P H12 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H11 1 OP2 CONECT H12 1 OXT END HET 0AU 34 HETNAM 0AU 5-iodouridine 5'-(dihydrogen phosphate) FORMUL 0AU C9 H12 I1 N2 O9 P1 RESIDUE 0AV 40 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 1 P CONECT OP2 2 P H15 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 HA2 CONECT C4' 4 C5' O4' C3' HA CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HB CONECT O3' 2 C3' H3' CONECT C2' 4 C3' O2' C1' HD CONECT O2' 2 C2' CM CONECT C1' 4 O4' C2' N9 HC CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM 4 O2' HMC1 HMC2 HMC3 CONECT OXT 2 P H16 CONECT H5'1 1 C5' CONECT HA2 1 C5' CONECT HA 1 C4' CONECT HB 1 C3' CONECT HC 1 C1' CONECT H3' 1 O3' CONECT HD 1 C2' CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H15 1 OP2 CONECT H16 1 OXT END HET 0AV 40 HETNAM 0AV 2'-O-methyladenosine 5'-(dihydrogen phosphate) FORMUL 0AV C11 H16 N5 O7 P1 RESIDUE 0AY 33 CONECT C01 4 C02 O11 H011 H012 CONECT C02 4 C01 H021 H022 H023 CONECT N03 3 C04 H031 H032 CONECT C04 4 N03 C05 B10 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 H091 H092 CONECT B10 4 C04 O11 O12 OXT CONECT O11 2 C01 B10 CONECT O12 2 B10 H20 CONECT OXT 2 B10 HXT CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 CONECT H031 1 N03 CONECT H032 1 N03 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 N09 CONECT H092 1 N09 CONECT HXT 1 OXT CONECT H20 1 O12 END HET 0AY 33 HETNAM 0AY [(1R)-1,5-diaminopentyl](ethanolato)dihydroxyborate(1-) FORMUL 0AY C7 H20 B1 N2 O3 1- RESIDUE 0AZ 18 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD OD1 HG CONECT CD 4 N CG HD22 HD23 CONECT OD1 2 CG HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD22 1 CD CONECT HD23 1 CD CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET 0AZ 18 HETSYN 0AZ HYDROXYPROLINE HETNAM 0AZ (4R)-4-hydroxy-L-proline FORMUL 0AZ C5 H9 N1 O3 RESIDUE 0CS 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT SG 3 CB OD1 OD2 CONECT OD1 1 SG CONECT OD2 2 SG OD3 CONECT OD3 2 OD2 HD3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD3 1 OD3 CONECT HXT 1 OXT END HET 0CS 17 HETNAM 0CS 3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE FORMUL 0CS C3 H7 N1 O5 S1 RESIDUE 100 28 CONECT N1 3 N3 N2 HN1 CONECT N3 2 N1 C3 CONECT C3 3 N3 N4 C8 CONECT N4 2 C3 N2 CONECT N2 2 N1 N4 CONECT C8 3 C3 C9 O1 CONECT C9 3 C8 C11 H9 CONECT O1 2 C8 HO1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C10 CL1 CONECT C10 3 C2 C4 H10 CONECT C4 3 C10 C5 C7 CONECT C5 3 C4 C6 N9 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C12 C11 CONECT C12 3 C7 N9 H12 CONECT N9 3 C5 C12 HN9 CONECT C11 3 C9 C7 O2 CONECT O2 1 C11 CONECT CL1 1 C2 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H12 1 C12 CONECT HN9 1 N9 END HET 100 28 HETNAM 100 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-P HETNAM 2 100 ROPENONE FORMUL 100 C12 H8 Cl1 N5 O2 RESIDUE 101 36 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 101 36 HETNAM 101 2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE FORMUL 101 C10 H14 N5 O6 P1 RESIDUE 102 48 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 102 48 HETNAM 102 GAMMA-DEOXY-GAMMA-SULFO-GUANOSINE-5'-TRIPHOSPHATE FORMUL 102 C10 H16 N5 O13 P3 S1 RESIDUE 103 35 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 103 35 HETNAM 103 2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE FORMUL 103 C10 H14 N5 O5 P1 RESIDUE 104 28 CONECT N1 3 C2 H11 H12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 104 28 HETSYN 104 TRIENTINE HETNAM 104 N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE FORMUL 104 C6 H18 N4 RESIDUE 105 32 CONECT B 3 O1 O2 C3 CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT C3 4 B N4 H31 H32 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C12 CONECT N11 2 O10 C12 CONECT O10 2 N11 C8 CONECT C8 3 C7 O10 C9 CONECT C12 3 C7 N11 C13 CONECT C9 4 C8 H91 H92 H93 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 CL1 C15 CONECT CL1 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 N4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET 105 32 HETSYN 105 CLOXACILLIN DERIVATIVE HETNAM 105 N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE HETNAM 2 105 ] BORONIC ACID FORMUL 105 C12 H12 B1 Cl1 N2 O4 RESIDUE 106 32 CONECT N1 2 C2 C8 CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 N12 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 BR4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT N12 2 C3 N17 CONECT BR4 1 C5 CONECT N17 2 N12 C19 CONECT C19 3 N17 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 S27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT S27 4 C22 O28 O29 N30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT N30 3 S27 H301 H302 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H301 1 N30 CONECT H302 1 N30 END HET 106 32 HETNAM 106 4-(5-BROMO-2-OXO-2H-INDOL-3-YLAZO)-BENZENESULFONAMIDE FORMUL 106 C14 H9 Br1 N4 O3 S1 RESIDUE 107 46 CONECT O1 1 C2 CONECT C2 3 O1 N3 C13 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C11 CONECT N8 2 C7 C9 CONECT C9 3 N8 S10 H9 CONECT S10 2 C9 C11 CONECT C11 3 C7 S10 C12 CONECT C12 3 C4 C11 C13 CONECT C13 3 C2 C12 C14 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 S22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT S22 4 C19 O23 O24 N25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT N25 3 S22 C31 H25 CONECT C27 3 C28 C32 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 2 C29 C31 CONECT C31 3 N25 N30 C32 CONECT C32 3 C27 C31 H32 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 N25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 END HET 107 46 HETNAM 107 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N- HETNAM 2 107 PYRIDIN-2-YL-BENZENESULFONAMIDE FORMUL 107 C21 H15 N5 O3 S2 RESIDUE 108 32 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 N H71 H72 CONECT C8 3 C1 N1 N2 CONECT O1 2 C4 HO1 CONECT N1 3 C8 HN11 HN12 CONECT N2 2 C8 HN2 CONECT N 3 C7 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET 108 32 HETNAM 108 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI HETNAM 2 108 D FORMUL 108 C11 H15 N3 O3 RESIDUE 109 32 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N H71 H72 CONECT C8 3 C1 N1 N2 CONECT O1 2 C3 HO1 CONECT N1 3 C8 HN11 HN12 CONECT N2 2 C8 HN2 CONECT N 3 C7 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET 109 32 HETNAM 109 2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI HETNAM 2 109 D FORMUL 109 C11 H15 N3 O3 RESIDUE 10A 71 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N1 H101 H102 CONECT N1 4 C10 C11 C12 C13 CONECT C11 4 N1 H111 H112 H113 CONECT C12 4 N1 H121 H122 H123 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 10A 71 HETNAM 10A DIDECYL-DIMETHYL-AMMONIUM FORMUL 10A C22 H48 N1 1+ RESIDUE 10C 36 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' O2' H2'1 CONECT O2' 2 C2' C6' CONECT O3' 2 C3' H3T CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT O3P 1 P CONECT P 4 O5' O3P O1P O2P CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT HOP1 1 O1P CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3' 1 C3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H2'1 1 C2' CONECT H3T 1 O3' END HET 10C 36 HETNAM 10C 4-AMINO-1-{2,5-ANHYDRO-4-[(PHOSPHONOOXY)METHYL]-ALPHA-L HETNAM 2 10C -LYXOFURANOSYL}PYRIMIDIN-2(1H)-ONE FORMUL 10C C10 H14 N3 O8 P1 RESIDUE 10U 56 CONECT N1 3 C14 C5 C2 CONECT C14 3 N1 O32 C15 CONECT O32 1 C14 CONECT C15 4 C14 N16 H15 H15A CONECT C5 4 N1 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 N1 C3 C7 H2 CONECT C7 3 C2 N23 O22 CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C31 C27 CONECT C31 3 C28 N49 N48 CONECT N49 2 C31 HN49 CONECT N48 3 C31 HN48 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT O22 1 C7 CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C21 C18 H17 CONECT C21 4 C17 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN49 1 N49 CONECT HN48 1 N48 CONECT HN4A 1 N48 CONECT H27 1 C27 CONECT H26 1 C26 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 END HET 10U 56 HETSYN 10U (2S)-1-[cyclopentylamino)acetyl-N-{4-[amino(imino)methy HETSYN 2 10U l]benzyl}pyrrolidine-2-carboxamide HETNAM 10U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)et HETNAM 2 10U hanoyl)pyrrolidine-2-carboxamide FORMUL 10U C20 H29 N5 O2 RESIDUE 110 78 CONECT N1 3 C1 C14 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT O3 2 C10 C9 CONECT C10 4 O3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C9 3 O3 O2 C3 CONECT O2 1 C9 CONECT C14 3 N1 O4 C15 CONECT O4 1 C14 CONECT C17 3 C18 C16 H17 CONECT C18 3 C17 N3 C19 CONECT N3 3 C18 C15 C20 CONECT C15 3 C14 N3 C16 CONECT C16 3 C17 C15 H16 CONECT C21 4 C20 N4 H211 H212 CONECT C20 3 N3 C21 O5 CONECT S1 4 O6 O7 C22 N4 CONECT O6 1 S1 CONECT O7 1 S1 CONECT C24 3 C23 C29 H24 CONECT C23 3 C24 C22 C26 CONECT C22 4 S1 C23 H221 H222 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O5 1 C20 CONECT C19 4 C18 N4 H191 H192 CONECT N4 3 C21 S1 C19 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C2 4 C1 C4 C8 H2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N2 C7 H6 CONECT N2 3 C6 HD21 HD22 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C2 C7 H81 H82 CONECT C3 4 C1 C9 O1 H3 CONECT O1 2 C3 HO1 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HD21 1 N2 CONECT HD22 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT HO1 1 O1 END HET 110 78 HETSYN 110 BCH-10556 HETNAM 110 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETH HETNAM 2 110 ANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6 HETNAM 3 110 -CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER FORMUL 110 C28 H38 N4 O7 S1 RESIDUE 111 53 CONECT O5 1 S2 CONECT S2 4 O5 O4 C13 N2 CONECT O4 1 S2 CONECT C13 4 S2 H131 H132 H133 CONECT N2 3 S2 C17 HN2 CONECT C17 4 N2 C11 C9 H17 CONECT C11 4 C17 N1 H111 H112 CONECT C9 4 C17 C8 H91 H92 CONECT C8 4 C9 C20 N1 H8 CONECT C20 3 C8 OB NA CONECT OB 1 C20 CONECT NA 3 C20 OA HNA CONECT OA 2 NA HOA CONECT N1 3 C11 C8 S1 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3 2 C4 C7 CONECT C7 4 O3 C10 H71 H72 CONECT C10 4 C7 C12 H101 H102 CONECT C12 4 C10 C14 H121 H122 CONECT C14 4 C12 H141 H142 H143 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H17 1 C17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HNA 1 NA CONECT HOA 1 OA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET 111 53 HETNAM 111 (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO HETNAM 2 111 -(4S)-METHANESULFONYLAMINO-PYRROLIDINE FORMUL 111 C16 H25 N3 O7 S2 RESIDUE 112 54 CONECT NS 3 C2S HNS1 HNS2 CONECT C2S 3 NS O2S C1S CONECT O2S 1 C2S CONECT C1S 4 C2S S1G H1S1 H1S2 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 2 C1S PG CONECT O2G 2 PG HOG2 CONECT O3G 1 PG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HNS1 1 NS CONECT HNS2 1 NS CONECT H1S1 1 C1S CONECT H1S2 1 C1S CONECT HOG2 1 O2G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 112 54 HETNAM 112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACE HETNAM 2 112 TAMIDYL-DIESTER FORMUL 112 C12 H19 N6 O13 P3 S1 RESIDUE 113 37 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 O16 CONECT O8 2 C3 C9 CONECT C9 3 O8 C10 C12 CONECT C10 3 C9 C11 C15 CONECT C11 3 C4 C10 O31 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 O14 C26 H13 CONECT O14 2 C13 C15 CONECT C15 4 C10 O14 O20 H15 CONECT O16 2 C6 H16 CONECT O17 2 C1 H17 CONECT C18 3 C5 O19 O30 CONECT O19 2 C18 H19 CONECT O20 2 C15 C22 CONECT C22 4 O20 H221 H222 H223 CONECT C26 4 C13 H261 H262 H263 CONECT O30 1 C18 CONECT O31 1 C11 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H17 1 O17 CONECT H19 1 O19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET 113 37 HETNAM 113 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H HETNAM 2 113 ,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID FORMUL 113 C15 H14 O8 RESIDUE 114 65 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT O3 2 C3 HO3 CONECT O5 2 C5 HO5 CONECT O14 2 C14 C18 CONECT O18 1 C18 CONECT C1 3 O1A O1B C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C13 H8 CONECT C9 4 C8 C10 C9A H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 O14 C15 C13 H14 CONECT C13 4 C8 C12 C14 H13 CONECT C9A 4 C9 H9A1 H9A2 H9A3 CONECT C18 3 O14 O18 C19 CONECT C19 4 C18 C20 C22 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A3 1 C9A CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 114 65 HETSYN 114 MEVASTATIN HETNAM 114 COMPACTIN FORMUL 114 C23 H36 O6 RESIDUE 115 58 CONECT C10 3 C15 C11 C8 CONECT C15 3 C10 C14 N1 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C8 3 C10 C9 C81 CONECT C9 3 C8 N1 C7 CONECT N1 3 C15 C9 C91 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C8 C82 C86 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT O1B 2 C1 H1B CONECT O1A 1 C1 CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C9 C6 H71 H72 CONECT C91 4 N1 C92 C93 H91 CONECT C92 4 C91 H921 H922 H923 CONECT C93 4 C91 H931 H932 H933 CONECT O5 2 C5 HO5 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT HO5 1 O5 END HET 115 58 HETSYN 115 FLUVASTATIN HETNAM 115 7-[3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOL-2-YL]-3,5-D HETNAM 2 115 IHYDROXY-HEPTANOIC ACID FORMUL 115 C24 H28 F1 N1 O4 RESIDUE 116 69 CONECT C14 4 O13 H141 H142 H143 CONECT O13 2 C14 C13 CONECT C13 4 O13 C11 H131 H132 CONECT C15 4 C17 C16 C12 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT C8 3 C10 C11 C81 CONECT C10 3 C8 C9 C7 CONECT C9 3 C10 N1 C91 CONECT N1 2 C9 C12 CONECT C12 3 C15 N1 C11 CONECT C11 3 C13 C8 C12 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C8 C82 C86 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT O1B 1 C1 CONECT O1A 2 C1 H1A CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C10 C6 H71 H72 CONECT C91 4 C9 C92 C93 H91 CONECT C92 4 C91 H921 H922 H923 CONECT C93 4 C91 H931 H932 H933 CONECT O5 2 C5 HO5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H1A 1 O1A CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT HO5 1 O5 END HET 116 69 HETSYN 116 CERIVASTATIN HETNAM 116 7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL- HETNAM 2 116 PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID FORMUL 116 C26 H36 F1 N1 O5 RESIDUE 117 76 CONECT C17 3 C12 C16 H17 CONECT C12 3 C17 C13 C10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C82 C86 C8 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT C8 3 C81 N1 C10 CONECT C19 3 C20 C24 N2 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1B 2 C1 H1B CONECT O1A 1 C1 CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N1 H71 H72 CONECT N1 3 C8 C7 C9 CONECT C10 3 C12 C8 C11 CONECT C11 3 C10 C18 C9 CONECT C18 3 C11 N2 O18 CONECT N2 3 C19 C18 HN2 CONECT O18 1 C18 CONECT C9 3 N1 C11 C91 CONECT C91 4 C9 C93 C92 H91 CONECT C93 4 C91 H931 H932 H933 CONECT C92 4 C91 H921 H922 H923 CONECT O5 2 C5 HO5 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H91 1 C91 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT HO5 1 O5 END HET 117 76 HETSYN 117 ATORVASTATIN HETNAM 117 7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCAR HETNAM 2 117 BAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID FORMUL 117 C33 H35 F1 N2 O5 RESIDUE 118 45 CONECT SB 4 C1A C1C C1D C1B CONECT C1A 3 SB C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1C 3 SB C6C C2C CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3C H4C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C1C C3C H2C CONECT C1D 3 SB C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D H4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C6B 3 C5B C1B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 SB C6B C2B CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET 118 45 HETNAM 118 TETRAPHENYLANTIMONIUM ION FORMUL 118 C24 H20 Sb1 1+ RESIDUE 119 45 CONECT P 4 C1A C1C C1D C1B CONECT C1A 3 P C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1C 3 P C6C C2C CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3C H4C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C1C C3C H2C CONECT C1D 3 P C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D H4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C6B 3 C5B C1B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 P C6B C2B CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET 119 45 HETNAM 119 TETRAPHENYLPHOSPHONIUM ION FORMUL 119 C24 H20 P1 1+ RESIDUE 11O 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 4 C10 C12 O21 H111 CONECT C12 4 C11 C13 O22 H121 CONECT C13 4 C12 C14 O22 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H2O1 CONECT O21 2 C11 H211 CONECT O22 2 C12 C13 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2O1 1 O20 CONECT H211 1 O21 END HET 11O 54 HETNAM 11O (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID FORMUL 11O C18 H32 O4 RESIDUE 11P 32 CONECT O5 2 P4 HO5 CONECT O6 1 P4 CONECT O7 2 P4 HO7 CONECT O8 2 P1 HO8 CONECT P4 4 O5 O6 O7 C1 CONECT C1 4 P4 O2 P1 C3 CONECT O2 2 C1 HO2 CONECT P1 4 O8 C1 O10 O9 CONECT O10 1 P1 CONECT O9 2 P1 HO9 CONECT C3 4 C1 C16 C27 H3 CONECT C16 4 C3 C17 H161 H162 CONECT C17 4 C16 C23 H171 H172 CONECT C23 3 C17 C26 C27 CONECT C26 3 C23 C29 H26 CONECT C29 3 C26 N25 H29 CONECT N25 2 C29 C28 CONECT C28 3 N25 C27 H28 CONECT C27 3 C3 C23 C28 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H28 1 C28 END HET 11P 32 HETNAM 11P [(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy) HETNAM 2 11P methylene]bis(phosphonic acid) FORMUL 11P C9 H13 N1 O7 P2 RESIDUE 11R 135 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CX6 CONECT CX6 4 OL5 CX5 HX61 HX62 CONECT CX5 4 CX6 CX4 HX51 HX52 CONECT CX4 4 CX5 CX3 HX41 HX42 CONECT CX3 4 CX4 CX2 HX31 HX32 CONECT CX2 4 CX3 CL6 HX21 HX22 CONECT CL6 4 CX2 CL5 HL61 HL62 CONECT CL5 4 CL6 CL4 HL51 HL52 CONECT CL4 4 CL5 CL3 HL41 HL42 CONECT CL3 4 CL4 CL2 HL31 HL32 CONECT CL2 4 CL3 CL1 HL21 HL22 CONECT CL1 4 CL2 CAL HL11 HL12 CONECT CAL 3 CL1 CAK CAM CONECT CAK 4 CAL CAJ CAB HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 4 NAA CAM HAN HAN1 CONECT CAM 3 CAL CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCK HCK1 CONECT CCJ 4 CCK CCI HCJ HCJ1 CONECT CCI 3 CCJ CCH HCI CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCH CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCE HCE1 CONECT CCD 4 CCE CCC HCD HCD1 CONECT CCC 4 CCD CCB HCC HCC1 CONECT CCB 4 CCC NCA HCB HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBK HBK1 CONECT CBJ 4 CBK CBI HBJ HBJ1 CONECT CBI 4 CBJ CBH HBI HBI1 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HBH HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBE HBE1 CONECT CBD 4 CBE CBC HBD HBD1 CONECT CBC 4 CBD CBB HBC HBC1 CONECT CBB 4 CBC NBA HBB HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HX61 1 CX6 CONECT HX62 1 CX6 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HX41 1 CX4 CONECT HX42 1 CX4 CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HX21 1 CX2 CONECT HX22 1 CX2 CONECT HL61 1 CL6 CONECT HL62 1 CL6 CONECT HL51 1 CL5 CONECT HL52 1 CL5 CONECT HL41 1 CL4 CONECT HL42 1 CL4 CONECT HL31 1 CL3 CONECT HL32 1 CL3 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HL11 1 CL1 CONECT HL12 1 CL1 CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAN1 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCK1 1 CCK CONECT HCJ 1 CCJ CONECT HCJ1 1 CCJ CONECT HCI 1 CCI CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCE1 1 CCE CONECT HCD 1 CCD CONECT HCD1 1 CCD CONECT HCC 1 CCC CONECT HCC1 1 CCC CONECT HCB 1 CCB CONECT HCB1 1 CCB CONECT HBK 1 CBK CONECT HBK1 1 CBK CONECT HBJ 1 CBJ CONECT HBJ1 1 CBJ CONECT HBI 1 CBI CONECT HBI1 1 CBI CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBE1 1 CBE CONECT HBD 1 CBD CONECT HBD1 1 CBD CONECT HBC 1 CBC CONECT HBC1 1 CBC CONECT HBB 1 CBB CONECT HBB1 1 CBB END HET 11R 135 HETSYN 11R BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 11R {[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~ HETSYN 3 11R ,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM 11R RUTHENIUM WIRE, 11 CARBON LINKER FORMUL 11R C51 H75 N7 O1 Ru1 RESIDUE 11U 59 CONECT N1 3 C14 C5 C2 CONECT C14 3 N1 O32 C15 CONECT O32 1 C14 CONECT C15 4 C14 N5 H15 H15A CONECT C5 4 N1 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 N1 C3 C7 H2 CONECT C7 3 C2 N23 O22 CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C31 C27 CONECT C31 3 C28 N49 N48 CONECT N49 2 C31 HN49 CONECT N48 3 C31 HN48 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT O22 1 C7 CONECT N5 3 C15 C16 H20 CONECT C16 4 N5 C17 C21 H21 CONECT C17 4 C16 C18 H22 H23 CONECT C18 4 C17 C19 H241 H25 CONECT C19 4 C18 C20 H261 H271 CONECT C20 4 C19 C21 H28 H291 CONECT C21 4 C16 C20 H301 H31 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN49 1 N49 CONECT HN48 1 N48 CONECT HN4A 1 N48 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H20 1 N5 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H241 1 C18 CONECT H25 1 C18 CONECT H261 1 C19 CONECT H271 1 C19 CONECT H28 1 C20 CONECT H291 1 C20 CONECT H301 1 C21 CONECT H31 1 C21 END HET 11U 59 HETSYN 11U (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl HETSYN 2 11U ]benzyl}pyrrolidine-2-carboxamide HETNAM 11U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)eth HETNAM 2 11U anoyl)pyrrolidine-2-carboxamide FORMUL 11U C21 H31 N5 O2 RESIDUE 120 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' N5' HC4' CONECT N5' 3 C4' C6' HN5' CONECT C6' 3 C1' N5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HN5' 1 N5' END HET 120 31 HETNAM 120 2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5- HETNAM 2 120 CARBOXAMIDINE FORMUL 120 C13 H12 N5 O1 1+ RESIDUE 121 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 N2' C6' CONECT N2' 2 C1' C3' CONECT C3' 3 N2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 121 31 HETNAM 121 2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAM HETNAM 2 121 IDINE FORMUL 121 C13 H12 N5 O1 1+ RESIDUE 122 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN4 1 N4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 122 32 HETNAM 122 2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXAMIDINE FORMUL 122 C14 H13 N4 O1 1+ RESIDUE 123 36 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' CM3 CONECT CM3 4 O3' H3'1 H3'2 H3'3 CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H3'1 1 CM3 CONECT H3'2 1 CM3 CONECT H3'3 1 CM3 CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 123 36 HETNAM 123 2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARB HETNAM 2 123 OXAMIDINE FORMUL 123 C15 H15 N4 O2 1+ RESIDUE 124 33 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT C9 3 C5 C8 HC9 CONECT C8 3 N3 C9 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 124 33 HETNAM 124 2-(2-HYDROXY-PHENYL)-1H-INDOLE-5-CARBOXAMIDINE FORMUL 124 C15 H14 N3 O1 1+ RESIDUE 125 43 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' FC' HB'1 HB'2 CONECT FC' 1 CB' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' END HET 125 43 HETNAM 125 2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE FORMUL 125 C12 H18 F1 N2 O9 P1 RESIDUE 126 61 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' CE' HD'1 HD'2 CONECT CE' 4 CD' OF' HE'1 HE'2 CONECT OF' 2 CE' CG' CONECT CG' 4 OF' CH' HG'1 HG'2 CONECT CH' 4 CG' OI' HH'1 HH'2 CONECT OI' 2 CH' CK' CONECT CK' 4 OI' HK'1 HK'2 HK'3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HH'1 1 CH' CONECT HH'2 1 CH' CONECT HK'1 1 CK' CONECT HK'2 1 CK' CONECT HK'3 1 CK' END HET 126 61 HETNAM 126 2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'-MONOPHO HETNAM 2 126 SPHATE FORMUL 126 C17 H29 N2 O12 P1 RESIDUE 127 46 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' ND' CONECT ND' 3 OC' HD'1 HD'2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 ND' CONECT HD'2 1 ND' END HET 127 46 HETNAM 127 2'-O-AMINOOXY-ETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE FORMUL 127 C12 H20 N3 O10 P1 RESIDUE 128 63 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' C1F CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C1F CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1F 4 O3' O2' C2F C6F CONECT C2F 3 C1F C3F N2F CONECT C3F 3 C2F C4F H3F CONECT C4F 4 C3F C5F N4F H4F CONECT C5F 3 C4F C6F H5F CONECT C6F 3 C1F C5F N6F CONECT N2F 3 C2F O2F O3F CONECT N4F 3 C4F O4F O5F CONECT N6F 3 C6F O6F O7F CONECT O2F 1 N2F CONECT O3F 1 N2F CONECT O4F 1 N4F CONECT O5F 1 N4F CONECT O6F 1 N6F CONECT O7F 1 N6F CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F END HET 128 63 HETNAM 128 SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADE HETNAM 2 128 NINE-TRIPHOSPHATE FORMUL 128 C16 H17 N8 O19 P3 RESIDUE 129 18 CONECT P 4 O1P O2P O3P C4 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C4 4 P C3 H41 H42 CONECT C3 4 C4 N2 H31 H32 CONECT N2 3 C3 C1 O2 CONECT C1 3 N2 O1 H1 CONECT O1 1 C1 CONECT O2 2 N2 HO2 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT HO2 1 O2 END HET 129 18 HETNAM 129 [2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID FORMUL 129 C3 H8 N1 O5 P1 RESIDUE 12A 58 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CC HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 S2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT S2 2 C2 C2M CONECT C2M 4 S2 H2M1 H2M2 H2M3 CONECT CC 3 N6 OO N CONECT OO 1 CC CONECT N 3 CC CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 END HET 12A 58 HETNAM 12A 2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-5' HETNAM 2 12A -MONOPHOSPHATE FORMUL 12A C16 H23 N6 O11 P1 S1 RESIDUE 12B 20 CONECT CAA 3 CAB CAD CAC CONECT CAB 3 CAA CAF NAE CONECT CAF 3 CAB CAK HAF CONECT CAK 3 CAF CAJ HAK CONECT CAJ 3 CAK CAD HAJ CONECT CAD 3 CAA CAJ CAI CONECT CAI 3 CAD CAM HAI CONECT CAM 3 CAI CAH HAM CONECT CAH 3 CAM CAC HAH CONECT CAC 3 CAA CAH CAG CONECT CAG 3 CAC OAL NAE CONECT OAL 1 CAG CONECT NAE 3 CAB CAG HAE CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAE 1 NAE END HET 12B 20 HETNAM 12B BENZO[CD]INDOL-2(1H)-ONE FORMUL 12B C11 H7 N1 O1 RESIDUE 12C 52 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 CL C4 CONECT CL 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 C7 HN1 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 N3 N4 CONECT C10 3 C1 C8 N2 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C18 C23 H11 CONECT N3 3 C9 C12 HN3 CONECT C12 3 N3 C13 C14 CONECT C13 3 C12 N4 C17 CONECT N4 2 C9 C13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT C18 4 C11 N5 H181 H182 CONECT N5 3 C18 C19 C21 CONECT C19 4 N5 C20 H191 H192 CONECT C20 4 C19 C23 H201 H202 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C11 C20 C22 H23 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 END HET 12C 52 HETNAM 12C 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMI HETNAM 2 12C DAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE FORMUL 12C C23 H22 Cl1 N5 O1 RESIDUE 12H 39 CONECT C1 4 C2 O13 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O14 O15 CONECT O13 2 C1 H13 CONECT O14 1 C12 CONECT O15 2 C12 H15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 O13 CONECT H15 1 O15 END HET 12H 39 HETNAM 12H 12-HYDROXYDODECANOIC ACID FORMUL 12H C12 H24 O3 RESIDUE 12M 22 CONECT CAH 4 CAD HAH1 HAH2 HAH3 CONECT CAD 4 CAH CAA HAD1 HAD2 CONECT CAA 3 CAD CAC CAB CONECT CAC 3 CAA CAG HAC CONECT CAG 3 CAC CAI HAG CONECT CAI 3 CAG CAE HAI CONECT CAE 3 CAI CAB HAE CONECT CAB 3 CAA CAE CAF CONECT CAF 4 CAB OAJ HAF1 HAF2 CONECT OAJ 2 CAF HAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAJ 1 OAJ END HET 12M 22 HETNAM 12M (2-ETHYLPHENYL)METHANOL FORMUL 12M C9 H12 O1 RESIDUE 12P 87 CONECT O37 2 C36 H37 CONECT C36 4 O37 C35 H361 H362 CONECT C35 4 C36 O34 H351 H352 CONECT O34 2 C35 C33 CONECT C33 4 O34 C32 H331 H332 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C30 CONECT C30 4 O31 C29 H301 H302 CONECT C29 4 C30 O28 H291 H292 CONECT O28 2 C29 C27 CONECT C27 4 O28 C26 H271 H272 CONECT C26 4 C27 O25 H261 H262 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 H241 H242 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C21 CONECT C21 4 O22 C20 H211 H212 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H121 H122 CONECT C11 4 C12 O10 H111 H112 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H91 H92 CONECT C8 4 C9 O7 H81 H82 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H61 H62 CONECT C5 4 C6 O4 H51 H52 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT H37 1 O37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET 12P 87 HETSYN 12P POLYETHYLENE GLYCOL PEG400 HETNAM 12P DODECAETHYLENE GLYCOL FORMUL 12P C24 H50 O13 RESIDUE 12Q 21 CONECT CAH 4 NAC HAH1 HAH2 HAH3 CONECT NAC 3 CAH CAA CAG CONECT CAA 3 NAC CAD CAB CONECT CAD 3 CAA CAI HAD CONECT CAI 3 CAD CAK HAI CONECT CAK 3 CAI CAF HAK CONECT CAF 3 CAK CAB HAF CONECT CAB 3 CAA CAF CAE CONECT CAE 3 CAB CAJ HAE CONECT CAJ 3 CAE CAG HAJ CONECT CAG 3 NAC CAJ OAL CONECT OAL 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAJ 1 CAJ END HET 12Q 21 HETSYN 12Q 1-METHYL-2-QUINOLONE HETNAM 12Q 1-METHYLQUINOLIN-2(1H)-ONE FORMUL 12Q C10 H9 N1 O1 RESIDUE 130 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3' CONECT C4B 3 C3B C5B H4' CONECT C5B 3 C4B C6B H5' CONECT C6B 3 C1B C5B H6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO6 1 O6' CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT H4' 1 C4B CONECT H5' 1 C5B CONECT H6' 1 C6B END HET 130 41 HETNAM 130 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDIN HETNAM 2 130 E FORMUL 130 C20 H16 N4 O1 RESIDUE 132 43 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT C9 3 C5 C8 HC9 CONECT C8 3 N3 C9 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3' CONECT C4B 3 C3B C5B H4' CONECT C5B 3 C4B C6B H5' CONECT C6B 3 C1B C5B H6' CONECT CL2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO6 1 O6' CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT H4' 1 C4B CONECT H5' 1 C5B CONECT H6' 1 C6B END HET 132 43 HETNAM 132 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOX HETNAM 2 132 AMIDINE FORMUL 132 C21 H17 Cl1 N3 O1 1+ RESIDUE 133 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO'6 CONECT O5' 2 C5' C10 CONECT C10 4 O5' C20 H101 H102 CONECT C20 4 C10 C30 C40 H20 CONECT C30 4 C20 H301 H302 H303 CONECT C40 4 C20 H401 H402 H403 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO'6 1 O6' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H20 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET 133 44 HETNAM 133 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDA HETNAM 2 133 ZOLE-5-CARBOXAMIDINE FORMUL 133 C18 H19 F1 N4 O2 RESIDUE 134 52 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO'6 CONECT O5' 2 C5' C6B CONECT C1B 4 C2B C6B CM H1' CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B C4B H3'1 H3'2 CONECT C4B 4 C3B C5B H4'1 H4'2 CONECT C5B 4 C4B C6B H5'1 H5'2 CONECT C6B 4 O5' C1B C5B H6' CONECT CM 4 C1B HM1 HM2 HM3 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO'6 1 O6' CONECT H1' 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H4'1 1 C4B CONECT H4'2 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H6' 1 C6B CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 134 52 HETNAM 134 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL HETNAM 2 134 ]-1H-INDOLE-5-CARBOXAMIDINE FORMUL 134 C22 H24 F1 N3 O2 RESIDUE 135 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT C8 3 N3 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 O14 CONECT O14 2 C14 H14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 END HET 135 32 HETNAM 135 N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE FORMUL 135 C14 H13 N3 O2 RESIDUE 136 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT C8 3 N3 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C21 C12 CONECT C21 4 C11 H211 H212 H213 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 I13 C14 CONECT I13 1 C13 CONECT C14 3 C9 C13 O14 CONECT O14 2 C14 H14 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H12 1 C12 CONECT H14 1 O14 END HET 136 35 HETNAM 136 N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-M HETNAM 2 136 ETHYL-BENZAMIDE FORMUL 136 C15 H13 Cl1 I1 N3 O2 RESIDUE 137 41 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HO'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 C2' NH H1'1 H1'2 CONECT NH 3 C1' C2 HNH CONECT C1 3 C2 C6 C7 CONECT C2 3 NH C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O71 O72 CONECT O71 2 C7 HO7 CONECT O72 1 C7 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HO'4 1 O4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HNH 1 NH CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O71 END HET 137 41 HETNAM 137 1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHAT HETNAM 2 137 E FORMUL 137 C12 H18 N1 O9 P1 RESIDUE 138 89 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA21 HA22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 2 C4 HO4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 N1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C9 C5 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 OA2 CA1 C14 CONECT OA2 2 C10 HA2 CONECT CA1 4 C10 N18 HA11 HA12 CONECT C5 3 C4A C6 H5 CONECT C13 3 C12 C14 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C17 C16 CONECT C17 3 C11 O17 N CONECT O17 1 C17 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C10 C13 C15 CONECT N 3 C17 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OT CONECT O 2 C HO CONECT OT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD HE1 CONECT C24 4 O24 C23 C25 H24 CONECT O24 2 C24 HO5 CONECT C23 4 C24 O23 C22 H23 CONECT O23 2 C23 HO3 CONECT C22 4 C23 O26 N21 H22 CONECT O26 2 C22 C25 CONECT C25 4 C24 O26 C27 H25 CONECT C27 4 C25 O28 H271 H272 CONECT O28 2 C27 P29 CONECT N21 3 C22 C20 H21 CONECT C20 3 N21 O20 C19 CONECT O20 1 C20 CONECT C19 4 C20 N18 H191 H192 CONECT N18 3 CA1 C19 H18 CONECT P29 4 O28 O30 O31 O32 CONECT O30 2 P29 HO0 CONECT O31 2 P29 HO1 CONECT O32 1 P29 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT HO4 1 O4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA2 1 OA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT H24 1 C24 CONECT HO5 1 O24 CONECT H23 1 C23 CONECT HO3 1 O23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H21 1 N21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 N18 CONECT HO0 1 O30 CONECT HO1 1 O31 END HET 138 89 HETNAM 138 N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLU HETNAM 2 138 TAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUIN HETNAM 3 138 AZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE FORMUL 138 C30 H37 N6 O15 P1 RESIDUE 139 67 CONECT PA 4 O1A O2A O5D O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5D 2 PA C5D CONECT PB 4 O1B O2B O3A O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PA PB CONECT N9A 3 C4A C8A C1D CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5D 4 O5D C4D HA51 HA52 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C1D 4 N9A O4D C2D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HD2 CONECT C3D 4 C4D C2D O3D H3D CONECT O3D 2 C3D HD3 CONECT O5B 2 C5B HB5 CONECT C5B 4 O5B C4B HU51 HU52 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N1U H1B CONECT C2B 4 C1B C3B HU21 HU22 CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 PB C3B CONECT N1U 3 C1B C6U C2U CONECT C6U 3 N1U C5U H6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U HN3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C6U C4U H5U CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT HA51 1 C5D CONECT HA52 1 C5D CONECT H4D 1 C4D CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HD2 1 O2D CONECT H3D 1 C3D CONECT HD3 1 O3D CONECT HB5 1 O5B CONECT HU51 1 C5B CONECT HU52 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT HU21 1 C2B CONECT HU22 1 C2B CONECT H3B 1 C3B CONECT H6U 1 C6U CONECT HN3U 1 N3U CONECT H5U 1 C5U END HET 139 67 HETNAM 139 ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER WITH HETNAM 2 139 2'-DEOXYURIDINE FORMUL 139 C19 H25 N7 O14 P2 RESIDUE 13A 33 CONECT O21 1 S16 CONECT S16 4 O21 O20 N17 N15 CONECT O20 1 S16 CONECT N17 3 S16 C18 H17 CONECT C18 3 N17 O19 C13 CONECT O19 1 C18 CONECT C13 3 C18 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N10 H11 CONECT N15 3 S16 C14 H15 CONECT C14 3 C13 N15 N10 CONECT N10 3 C11 C14 C5 CONECT C5 4 N10 O1 C4 H5 CONECT O1 2 C5 C2 CONECT C4 4 C5 O7 C3 H4 CONECT O7 2 C4 HO7 CONECT C3 4 C4 O6 C2 H3 CONECT O6 2 C3 HO6 CONECT C2 4 O1 C3 C8 H2 CONECT C8 4 C2 O9 H81 H82 CONECT O9 2 C8 HO9 CONECT H17 1 N17 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 END HET 13A 33 HETNAM 13A 7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)- HETNAM 2 13A 2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6 HETNAM 3 13A ]THIADIAZIN-4S-ONE FORMUL 13A C9 H12 N4 O7 S1 RESIDUE 13D 15 CONECT CA 4 CB NAA HAC1 HAC2 CONECT CB 4 CA CC HBC1 HBC2 CONECT CC 4 CB ND HCC1 HCC2 CONECT ND 3 CC HDN1 HDN2 CONECT NAA 3 CA HAA1 HAA2 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HDN1 1 ND CONECT HDN2 1 ND CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET 13D 15 HETNAM 13D 1,3-DIAMINOPROPANE FORMUL 13D C3 H10 N2 RESIDUE 13P 17 CONECT P 4 O1P O2P O3P O1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O1 2 P C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET 13P 17 HETNAM 13P 1,3-DIHYDROXYACETONEPHOSPHATE FORMUL 13P C3 H7 O6 P1 RESIDUE 13R 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 4 C12 C14 O21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H201 CONECT O21 2 C13 O22 CONECT O22 2 O21 H221 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 O20 CONECT H221 1 O22 END HET 13R 54 HETNAM 13R 13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID FORMUL 13R C18 H32 O4 RESIDUE 13S 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 4 C12 C14 O21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H201 CONECT O21 2 C13 O22 CONECT O22 2 O21 H221 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 O20 CONECT H221 1 O22 END HET 13S 54 HETNAM 13S 13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID FORMUL 13S C18 H32 O4 RESIDUE 13T 92 CONECT O1 2 C1 C29 CONECT O2 1 C1 CONECT O3 2 C2 HO3 CONECT O4 2 C3 C32 CONECT O5 1 C5 CONECT O6 2 C7 HO6 CONECT O7 1 C11 CONECT O9 1 C15 CONECT O10 2 C17 HO10 CONECT C1 3 O1 O2 C2 CONECT C2 4 O3 C1 C3 H2 CONECT C3 4 O4 C2 C4 H3 CONECT C4 4 C3 C5 C24 H4 CONECT C5 3 O5 C4 C6 CONECT C6 4 C5 C7 C25 H6 CONECT C7 4 O6 C6 C8 H7 CONECT C8 3 C7 C9 C26 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 C27 H10 CONECT C11 3 O7 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C28 H14 CONECT C15 3 O9 C14 C16 CONECT C16 4 C15 C17 C29 H16 CONECT C17 4 O10 C16 C18 H17 CONECT C18 4 C17 C19 C30 O11 CONECT C19 4 C18 C20 O11 H19 CONECT C20 4 C19 C21 C31 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C4 H241 H242 H243 CONECT C25 4 C6 H251 H252 H253 CONECT C26 4 C8 H261 H262 H263 CONECT C27 4 C10 H271 H272 H273 CONECT C28 4 C14 H281 H282 H283 CONECT C29 4 O1 C16 H291 H292 CONECT C30 4 C18 H301 H302 H303 CONECT C31 4 C20 H311 H312 H313 CONECT C32 4 O4 H321 H322 H323 CONECT O11 2 C18 C19 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET 13T 92 HETNAM 13T 13-DEOXYTEDANOLIDE FORMUL 13T C32 H50 O10 RESIDUE 140 57 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N H21 H22 CONECT N 3 C2 C3 HN CONECT C3 3 N O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN 1 N CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 140 57 HETSYN 140 N-HEXADECANOYLGLYCINE HETNAM 140 N-PALMITOYLGLYCINE FORMUL 140 C18 H35 N1 O3 RESIDUE 141 13 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 N8 H7 CONECT N8 2 C7 N9 CONECT N9 2 N8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT O2 1 C2 CONECT C2 3 N3 O2 N1 CONECT N1 3 C6 C2 H1 CONECT H7 1 C7 CONECT H1 1 N1 END HET 141 13 HETNAM 141 PYRAZOLO[3,4-D]PYRIMIDINE-4,6-DIONE FORMUL 141 C5 H2 N4 O2 RESIDUE 142 30 CONECT NN 3 N CA HNN CONECT N 3 NN HN1 HN2 CONECT CA 4 NN CB CB1 C CONECT CB 4 CA CG HB1 HB2 CONECT CB1 4 CA HB11 HB12 HB13 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ OE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OE1 2 CE1 HE1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOX CONECT HNN 1 NN CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HE1 1 OE1 CONECT HOX 1 OXT END HET 142 30 HETSYN 142 KINSON, 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-P HETSYN 2 142 ROPIONIC ACID HETNAM 142 CARBIDOPA FORMUL 142 C10 H14 N2 O4 RESIDUE 143 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT C 3 CA O OXT CONECT O 1 C CONECT CI 4 NI CJ CF HI CONECT NI 3 CI HI1 HI2 CONECT CJ 3 CI OJ1 OJ2 CONECT OJ1 2 CJ HJ1 CONECT OJ2 1 CJ CONECT CF 3 CI OF CE CONECT OF 2 CF NX CONECT NX 3 OF CD HX CONECT CD 4 SG NX CE HD CONECT CE 3 CF CD HE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HI 1 CI CONECT HI1 1 NI CONECT HI2 1 NI CONECT HJ1 1 OJ1 CONECT HX 1 NX CONECT HD 1 CD CONECT HE 1 CE CONECT HXT 1 OXT END HET 143 30 HETSYN 143 2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZO HETSYN 2 143 L-3-YLSULFANYL]-PROPIONIC ACID HETNAM 143 S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE FORMUL 143 C8 H13 N3 O5 S1 RESIDUE 144 20 CONECT C1 4 N H11 H12 H13 CONECT N 4 C1 C2 C3 C4 CONECT C2 4 N O2 H21 H22 CONECT O2 2 C2 HO2 CONECT C3 4 N O3 H31 H32 CONECT O3 2 C3 HO3 CONECT C4 4 N O4 H41 H42 CONECT O4 2 C4 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 END HET 144 20 HETNAM 144 TRIS-HYDROXYMETHYL-METHYL-AMMONIUM FORMUL 144 C4 H12 N1 O3 1+ RESIDUE 145 36 CONECT C1 4 C2 O5 O1' H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT O1' 2 C1 C1' CONECT C1' 3 O1' C2' C6' CONECT C2' 3 C1' C3' N1' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N1' 3 C2' O2' O3' CONECT O2' 1 N1' CONECT O3' 1 N1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 145 36 HETNAM 145 1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE FORMUL 145 C12 H15 N1 O8 RESIDUE 146 106 CONECT C1 3 N2 N7 O1 CONECT C2 4 C20 N2 H21A H22 CONECT C3 4 C4 C31 N2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C61 N7 H6 CONECT C7 4 C70 N7 H71A H72 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 N26 O26 CONECT C27 3 N26 N3 N27 CONECT C9 3 C11 C29 H9 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C28 H14 CONECT C28 3 C14 C29 N27 CONECT C29 3 C9 C28 N3 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 C76 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C70 C74 H75 CONECT C76 3 C72 N76 O76 CONECT C77 3 N76 N1 N77 CONECT C15 3 C8 C79 H15 CONECT C8 3 C15 C10 H8 CONECT C10 3 C8 C12 H10 CONECT C12 3 C10 C78 H12 CONECT C78 3 C12 C79 N77 CONECT C79 3 C15 C78 N1 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT N26 3 C26 C27 HN6 CONECT N3 3 C27 C29 HN3 CONECT N27 2 C27 C28 CONECT N76 3 C76 C77 HN7 CONECT N1 2 C77 C79 CONECT N77 3 C77 C78 HN77 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O26 1 C26 CONECT O76 1 C76 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN6 1 N26 CONECT HN3 1 N3 CONECT HN7 1 N76 CONECT HN77 1 N77 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 146 106 HETSYN 146 SD146 HETNAM 146 [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5, HETNAM 2 146 6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN HETNAM 3 146 E-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-Y HETNAM 4 146 LBENZAMIDE] FORMUL 146 C49 H44 N8 O5 RESIDUE 147 36 CONECT C1 4 C2 O5 O1' H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT O1' 2 C1 C1' CONECT C1' 3 O1' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N1' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N1' 3 C4' O2' O3' CONECT O2' 1 N1' CONECT O3' 1 N1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 147 36 HETNAM 147 1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE FORMUL 147 C12 H15 N1 O8 RESIDUE 148 33 CONECT O1 2 C2 HO1 CONECT O2 2 C3 HO2 CONECT O3 2 C4 HO3 CONECT O4 2 C6 HO4 CONECT O5 2 C8 HO5 CONECT N1 3 C1 C5 C7 CONECT C1 4 N1 C2 C3 C4 CONECT C2 4 O1 C1 H21 H22 CONECT C3 4 O2 C1 H31 H32 CONECT C4 4 O3 C1 H41 H42 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 O4 C5 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 O5 C7 H81 H82 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET 148 33 HETNAM 148 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE HETNAM 2 148 -1,3-DIOL FORMUL 148 C8 H19 N1 O5 RESIDUE 149 22 CONECT C1 3 C2 O1 O5 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 149 22 HETNAM 149 D-GALCTOPYRANOSYL-1-ON FORMUL 149 C6 H10 O6 RESIDUE 14A 54 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 HN31 HN32 CONECT N4 3 C2 O5 HN4 CONECT O5 2 N4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 O9 H81 H82 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 CL16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C10 C14 H15 CONECT CL16 1 C12 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C23 CONECT C20 4 N19 C21 H201 H202 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 H221 H222 CONECT C23 4 N19 C24 C27 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C23 C26 H271 H272 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 END HET 14A 54 HETNAM 14A N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPEN HETNAM 2 14A TYLBENZAMIDE FORMUL 14A C19 H27 Cl1 N4 O3 RESIDUE 14W 28 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 N8 H71 H72 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 N11 CONECT C10 4 C9 H101 H102 H103 CONECT N11 2 C9 H11 CONECT C12 4 C3 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET 14W 28 HETNAM 14W N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE FORMUL 14W C10 H15 N3 RESIDUE 150 22 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C2 HN21 HN22 CONECT C1 3 N1 C2 C6 CONECT C2 3 N2 C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C5 H81 H82 H83 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 150 22 HETNAM 150 4,5-DIMETHYL-1,2-PHENYLENEDIAMINE FORMUL 150 C8 H12 N2 RESIDUE 151 60 CONECT O3 1 C2 CONECT C2 3 O3 N1 C4 CONECT N1 3 C2 C26 C8 CONECT C26 4 N1 C28 H261 H262 CONECT C28 4 C26 C29 H281 H282 CONECT C29 4 C28 N2 C8 H29 CONECT N2 3 C29 S1 H2 CONECT S1 4 N2 C3 O1 O2 CONECT C3 4 S1 H3C1 H3C2 H3C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C8 4 N1 C29 C7 H8 CONECT C7 4 C8 C27 C30 H7 CONECT C27 4 C7 C1 C17 H27 CONECT C1 4 C27 H1C1 H1C2 H1C3 CONECT C17 4 C27 H171 H172 H173 CONECT C30 3 C7 O5 O51 CONECT O5 1 C30 CONECT C4 3 C2 N3 C6 CONECT N3 2 C4 C5 CONECT C5 3 N3 O4 C9 CONECT O4 2 C5 C6 CONECT C6 3 C4 O4 H6 CONECT C9 4 C5 N4 H9C1 H9C2 CONECT N4 3 C9 C11 C12 CONECT C11 4 N4 C13 H111 H112 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C12 H141 H142 CONECT C12 4 N4 C14 H121 H122 CONECT O51 2 C30 HO' CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H2 1 N2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H27 1 C27 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO' 1 O51 END HET 151 60 HETNAM 151 (2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[ HETNAM 2 151 2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRR HETNAM 3 151 OLIDIN-2-YL)BUTANOIC ACID FORMUL 151 C19 H30 N4 O6 S1 RESIDUE 152 27 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N5 H41 H42 CONECT N5 4 C4 C5A C5B C5C CONECT C5A 4 N5 H5A1 H5A2 H5A3 CONECT C5B 4 N5 H5B1 H5B2 H5B3 CONECT C5C 4 N5 H5C1 H5C2 H5C3 CONECT H1B 1 O1B CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C END HET 152 27 HETSYN 152 (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM HETNAM 152 CARNITINE FORMUL 152 C7 H16 N1 O3 1+ RESIDUE 153 51 CONECT N1 3 C2 C6 C23 CONECT C2 4 N1 C3 C16 H2 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C6 3 N1 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 CL15 CONECT CL14 1 C11 CONECT CL15 1 C13 CONECT C16 4 C2 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N1 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 3 C24 C28 H29 CONECT C30 4 C28 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H2 1 C2 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET 153 51 HETNAM 153 (2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZY HETNAM 2 153 L)-AMINO]-3-PHENYL-PROPIONIC ACID FORMUL 153 C24 H18 Cl2 F3 N1 O3 RESIDUE 154 58 CONECT N1 3 C2 C6 C23 CONECT C2 4 N1 C3 C16 H2 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C6 3 N1 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 CL15 CONECT CL14 1 C11 CONECT CL15 1 C13 CONECT C16 4 C2 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N1 C24 H231 H232 CONECT C24 3 C23 C25 S28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 S28 C29 CONECT S28 2 C24 C27 CONECT C29 3 C27 C30 O37 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 O37 CONECT O37 2 C29 C36 CONECT H2 1 C2 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 154 58 HETNAM 154 (2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DI HETNAM 2 154 CHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID FORMUL 154 C29 H21 Cl2 N1 O4 S1 RESIDUE 155 53 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 H191 H192 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C4 H13 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C20 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C10 CONECT C10 3 C3 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C20 3 C1 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 H22 CONECT C23 3 N22 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 C35 CONECT C26 3 C27 C25 C32 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 CONECT C32 4 C26 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 2 C33 C35 CONECT C35 3 C27 N34 C40 CONECT C40 4 C35 C41 C45 H40 CONECT C41 4 C40 H411 H412 H413 CONECT C45 4 C40 H451 H452 H453 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H22 1 N22 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET 155 53 HETSYN 155 6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)CARBAMYL] HETSYN 2 155 -2-NAPHTHALENECARBOXAMIDINE HETNAM 155 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROIS HETNAM 2 155 OQUINOLIN-7-YL)-2-NAPHTHAMIDE FORMUL 155 C24 H24 N4 O1 RESIDUE 156 53 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 C6 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C10 3 C9 C11 O3 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 C15 C21 C22 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C23 C24 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 H20 CONECT C21 4 C14 H211 H212 H213 CONECT C22 4 C14 H221 H222 H223 CONECT C23 4 C17 H231 H232 H233 CONECT C24 4 C17 H241 H242 H243 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HO2 1 O2 END HET 156 53 HETNAM 156 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH HETNAM 2 156 THALEN-2-YL)-PROPENYL]-BENZOIC ACID FORMUL 156 C24 H26 O3 RESIDUE 157 38 CONECT C1 4 C2 C16 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 HN61 HN62 CONECT N7 2 C5 HN7 CONECT O8 1 C15 CONECT O9 2 C13 HO9 CONECT C10 4 C12 C13 C16 H10 CONECT C11 4 C12 C14 H111 H112 CONECT C12 4 C10 C11 H121 H122 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 H141 H142 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 C16 H15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H15 1 C15 END HET 157 38 HETSYN 157 GR157368 HETNAM 157 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE FORMUL 157 C12 H22 N2 O2 RESIDUE 158 24 CONECT O13 1 C5 CONECT C5 3 O13 C6 N4 CONECT C6 4 C5 S7 H61 H62 CONECT S7 2 C6 H7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 C2 C9 H3 CONECT C2 3 C3 O8 C1 CONECT O8 1 C2 CONECT C1 4 C2 H11 H12A H13 CONECT C9 4 C3 C10 H91 H92 CONECT C10 3 C9 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 S7 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 O12 END HET 158 24 HETNAM 158 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID FORMUL 158 C7 H11 N1 O4 S1 RESIDUE 159 28 CONECT O5 2 C12 HO5 CONECT C12 3 O5 O4 C8 CONECT O4 1 C12 CONECT C8 3 C12 C9 C7 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT O3 2 C9 HO3 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 S2 CONECT S2 4 C6 O1 O2 N1 CONECT O1 1 S2 CONECT O2 1 S2 CONECT N1 3 S2 C5 H1 CONECT C5 4 N1 C4 H51 H52 CONECT C4 4 C5 S1 H41 H42 CONECT S1 2 C4 HS1 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HS1 1 S1 END HET 159 28 HETNAM 159 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID FORMUL 159 C9 H11 N1 O5 S2 RESIDUE 15B 74 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N14 C10 CONECT N14 3 C9 O15 O16 CONECT O15 1 N14 CONECT O16 1 N14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 N18 O17 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C28 C26 CONECT C28 4 N25 C35 H281 H282 CONECT C35 4 C28 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 C36 H371 H372 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT O17 1 C13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 N37 CONECT H372 1 N37 END HET 15B 74 HETNAM 15B N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITR HETNAM 2 15B O-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE FORMUL 15B C23 H37 N5 O9 RESIDUE 15M 67 CONECT C1 3 C2 N O1 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C8 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C25 H241 H242 H243 CONECT C25 4 C24 N H251 H252 CONECT N 3 C1 C25 HN CONECT O1 1 C1 CONECT O9 2 C9 HO9 CONECT O11 2 C11 H1 CONECT O15 2 C15 H2 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN 1 N CONECT HO9 1 O9 CONECT H1 1 O11 CONECT H2 1 O15 END HET 15M 67 HETSYN 15M BIMATOPROST HETNAM 15M (5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROX HETNAM 2 15M Y-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMID HETNAM 3 15M E FORMUL 15M C25 H37 N1 O4 RESIDUE 15P 244 CONECT OXT 2 C1 HXT CONECT C1 4 OXT C2 H11 H21 CONECT C2 4 C1 O1 H12 H22 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H13 H23 CONECT C4 4 C3 O2 H14 H24 CONECT O2 2 C4 C5 CONECT C5 4 O2 C6 H15 H25 CONECT C6 4 C5 O3 H16 H26 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H17 H27 CONECT C8 4 C7 O4 H18 H28 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H19 H29 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 H121 H122 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 O7 H141 H142 CONECT O7 2 C14 C15 CONECT C15 4 O7 C16 H151 H152 CONECT C16 4 C15 O8 H161 H162 CONECT O8 2 C16 C17 CONECT C17 4 O8 C18 H171 H172 CONECT C18 4 C17 O9 H181 H182 CONECT O9 2 C18 C19 CONECT C19 4 O9 C20 H191 H192 CONECT C20 4 C19 O10 H201 H202 CONECT O10 2 C20 C21 CONECT C21 4 O10 C22 H211 H212 CONECT C22 4 C21 O11 H221 H222 CONECT O11 2 C22 C23 CONECT C23 4 O11 C24 H231 H232 CONECT C24 4 C23 O12 H241 H242 CONECT O12 2 C24 C25 CONECT C25 4 O12 C26 H251 H252 CONECT C26 4 C25 O13 H261 H262 CONECT O13 2 C26 C27 CONECT C27 4 O13 C28 H271 H272 CONECT C28 4 C27 O14 H281 H282 CONECT O14 2 C28 C29 CONECT C29 4 O14 C30 H291 H292 CONECT C30 4 C29 O15 H301 H302 CONECT O15 2 C30 C31 CONECT C31 4 O15 C32 H311 H312 CONECT C32 4 C31 O16 H321 H322 CONECT O16 2 C32 C33 CONECT C33 4 O16 C34 H331 H332 CONECT C34 4 C33 O17 H341 H342 CONECT O17 2 C34 C35 CONECT C35 4 O17 C36 H351 H352 CONECT C36 4 C35 O18 H361 H362 CONECT O18 2 C36 C37 CONECT C37 4 O18 C38 H371 H372 CONECT C38 4 C37 O19 H381 H382 CONECT O19 2 C38 C39 CONECT C39 4 O19 C40 H391 H392 CONECT C40 4 C39 O20 H401 H402 CONECT O20 2 C40 C41 CONECT C41 4 O20 C42 H411 H412 CONECT C42 4 C41 O21 H421 H422 CONECT O21 2 C42 C43 CONECT C43 4 O21 C44 H431 H432 CONECT C44 4 C43 O22 H441 H442 CONECT O22 2 C44 C45 CONECT C45 4 O22 C46 H451 H452 CONECT C46 4 C45 O23 H461 H462 CONECT O23 2 C46 C47 CONECT C47 4 O23 C48 H471 H472 CONECT C48 4 C47 O24 H481 H482 CONECT O24 2 C48 C49 CONECT C49 4 O24 C50 H491 H492 CONECT C50 4 C49 O25 H501 H502 CONECT O25 2 C50 C51 CONECT C51 4 O25 C52 H511 H512 CONECT C52 4 C51 O26 H521 H522 CONECT O26 2 C52 C53 CONECT C53 4 O26 C54 H531 H532 CONECT C54 4 C53 O27 H541 H542 CONECT O27 2 C54 C55 CONECT C55 4 O27 C56 H551 H552 CONECT C56 4 C55 O28 H561 H562 CONECT O28 2 C56 C57 CONECT C57 4 O28 C58 H571 H572 CONECT C58 4 C57 O29 H581 H582 CONECT O29 2 C58 C59 CONECT C59 4 O29 C60 H591 H592 CONECT C60 4 C59 O30 H601 H602 CONECT O30 2 C60 C61 CONECT C61 4 O30 C62 H611 H612 CONECT C62 4 C61 O31 H621 H622 CONECT O31 2 C62 C63 CONECT C63 4 O31 C64 H631 H632 CONECT C64 4 C63 O32 H641 H642 CONECT O32 2 C64 C65 CONECT C65 4 O32 C66 H651 H652 CONECT C66 4 C65 O33 H661 H662 CONECT O33 2 C66 C67 CONECT C67 4 O33 C68 H671 H672 CONECT C68 4 C67 O34 H681 H682 CONECT O34 2 C68 CM CONECT CM 4 O34 HCM1 HCM2 HCM3 CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCM3 1 CM END HET 15P 244 HETSYN 15P PEG 1500 HETNAM 15P POLYETHYLENE GLYCOL (N=34) FORMUL 15P C69 H140 O35 RESIDUE 160 59 CONECT O35 1 C18 CONECT C18 3 O35 C19 N17 CONECT C19 3 C18 S20 C23 CONECT S20 2 C19 C21 CONECT C21 3 S20 S24 C22 CONECT S24 4 C21 O33 O34 C25 CONECT O33 1 S24 CONECT O34 1 S24 CONECT C25 4 S24 H251 H252 H253 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT N17 3 C18 C16 H17 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 S14 H151 H152 CONECT S14 2 C15 S13 CONECT S13 2 S14 C12 CONECT C12 4 S13 C8 H121 H122 CONECT C8 3 C12 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 S5 CONECT S5 4 C6 O27 O28 N4 CONECT O27 1 S5 CONECT O28 1 S5 CONECT N4 3 S5 C3 H4 CONECT C3 4 N4 C2 C29 H3 CONECT C2 3 C3 O26 C1 CONECT O26 1 C2 CONECT C1 4 C2 H11A H12 H13 CONECT C29 4 C3 C30 H291 H292 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 O31 END HET 160 59 HETNAM 160 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO HETNAM 2 160 ]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-P HETNAM 3 160 ENTANOIC ACID FORMUL 160 C20 H24 N2 O8 S5 RESIDUE 161 52 CONECT C1 4 C2 H11A H12 H13A CONECT C2 3 C1 O24 C3 CONECT O24 1 C2 CONECT C3 4 C2 C25 N4 H3 CONECT C25 4 C3 C26 H251 H252 CONECT C26 3 C25 O28 O27 CONECT O28 2 C26 H28 CONECT O27 1 C26 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O29 C6 CONECT O29 1 C5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C12 CONECT C12 4 C9 N13 H121 H122 CONECT N13 3 C12 S14 H13 CONECT S14 4 N13 O30 O31 C15 CONECT O30 1 S14 CONECT O31 1 S14 CONECT C15 3 S14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 O23 C17 CONECT O23 2 C18 H23 CONECT C17 3 C16 C18 C21 CONECT C21 3 C17 O32 O22 CONECT O32 2 C21 H32 CONECT O22 1 C21 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H23 1 O23 CONECT H32 1 O32 END HET 161 52 HETNAM 161 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULF HETNAM 2 161 AMOYL]-2-HYDROXY-BENZOIC ACID FORMUL 161 C20 H20 N2 O9 S1 RESIDUE 162 65 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C4 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 N2 C5 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C3 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C6 C7 HN3 CONECT C7 3 N3 O C8 CONECT O 1 C7 CONECT C8 3 C7 C9 N4 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 3 C8 C11 C12 CONECT C12 3 N4 O1 C13 CONECT O1 1 C12 CONECT C13 4 C12 C14 N5 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C15 C19 H201 H202 CONECT N5 3 C13 C21 H5 CONECT C21 4 N5 C22 H211 H212 CONECT C22 3 C21 O2 O3 CONECT O2 2 C22 HO2 CONECT O3 1 C22 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H5 1 N5 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O2 END HET 162 65 HETNAM 162 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)- HETNAM 2 162 CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYL HETNAM 3 162 AMINO)-ACETIC ACID FORMUL 162 C23 H32 N6 O4 RESIDUE 163 65 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C3 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C6 C7 HN3 CONECT C7 3 N3 O C8 CONECT O 1 C7 CONECT C8 3 C7 C9 N4 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 3 C8 C11 C12 CONECT C12 3 N4 O1 C13 CONECT O1 1 C12 CONECT C13 4 C12 C14 N5 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C15 C19 H201 H202 CONECT N5 3 C13 C21 H5 CONECT C21 4 N5 C22 H211 H212 CONECT C22 3 C21 O2 O3 CONECT O2 2 C22 HO2 CONECT O3 1 C22 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H5 1 N5 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O2 END HET 163 65 HETNAM 163 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)- HETNAM 2 163 CARBAMOYL]-PYRROL-1-YL}- 1-CYCLOHEXYLMETHYL-2-OXO-ETHYL HETNAM 3 163 AMINO)-ACETIC ACID FORMUL 163 C23 H32 N6 O4 RESIDUE 164 29 CONECT O1 1 C7 CONECT C7 3 O1 O2 C2 CONECT O2 2 C7 HO2 CONECT C2 4 C7 C3 C1 H2 CONECT C3 4 C2 C4 O9 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O9 2 C3 HO9 CONECT C1 3 C2 C6 C8 CONECT C8 3 C1 O3 C9 CONECT O3 1 C8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O5 O4 CONECT O5 2 C11 HO5 CONECT O4 1 C11 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO5 1 O5 END HET 164 29 HETNAM 164 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CA HETNAM 2 164 RBOXYLIC ACID FORMUL 164 C11 H12 O6 RESIDUE 165 74 CONECT N19 3 C23 C20 C18 CONECT C23 4 N19 C22 C24 H23 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 N19 C21 H201 H202 CONECT C24 3 C23 O39 N25 CONECT O39 1 C24 CONECT N25 3 C24 C26 H25 CONECT C26 3 N25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 S34 C29 CONECT S34 2 C30 C33 CONECT C33 3 S34 N35 N32 CONECT N35 3 C33 H351 H352 CONECT N32 2 C33 C29 CONECT C29 3 C30 N32 C28 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT C18 3 N19 O38 C10 CONECT O38 1 C18 CONECT C10 4 C18 N9 C11 H10 CONECT N9 3 C10 S8 HN9 CONECT S8 4 N9 O36 O37 C7 CONECT O36 1 S8 CONECT O37 1 S8 CONECT C7 4 S8 C5 H71 H72 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 N25 CONECT H31 1 C31 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H10 1 C10 CONECT HN9 1 N9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 END HET 165 74 HETNAM 165 N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BE HETNAM 2 165 NZOTHIAZOL-6-YL)PROLINAMIDE FORMUL 165 C28 H35 N5 O4 S2 RESIDUE 166 54 CONECT C1 4 C2 C16 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 H62 H61 CONECT N7 2 C5 HN7 CONECT O8 1 C15 CONECT O8A 2 C15 H8A CONECT O9 2 C13 H9 CONECT C10 4 C12 C13 C16 H10 CONECT C11 3 C12 C14 C39 CONECT C12 3 C10 C11 C36 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 H142 H141 CONECT C36 3 C12 C37 H36 CONECT C37 3 C36 C38 C43 CONECT C38 3 C37 C39 H38 CONECT C39 3 C11 C38 H39 CONECT C43 3 C37 C44 C8 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C6 H45 CONECT C6 3 C45 C7 O54 CONECT C7 3 C6 C8 H7 CONECT C8 3 C43 C7 H8 CONECT O54 2 C6 H54 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 O8A C16 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H62 1 N6 CONECT H61 1 N6 CONECT HN7 1 N7 CONECT H8A 1 O8A CONECT H9 1 O9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H54 1 O54 CONECT H16 1 C16 END HET 166 54 HETSYN 166 GR166081 HETNAM 166 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN HETNAM 2 166 -1-YL]-HEXANOIC ACID FORMUL 166 C22 H26 N2 O4 RESIDUE 167 57 CONECT C1 4 C2 C16 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 H62 H61 CONECT N7 2 C5 HN7 CONECT O8 1 C15 CONECT O8A 2 C15 H8 CONECT O9 2 C13 H9 CONECT C10 4 C12 C13 C16 H10 CONECT C11 3 C12 C14 C39 CONECT C12 3 C10 C11 C36 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 H142 H141 CONECT C36 3 C12 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C43 CONECT C39 3 C11 C38 H39 CONECT C43 3 C38 C44 C6 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C24 O54 CONECT C24 3 C45 C25 H24 CONECT C25 3 C24 C6 H25 CONECT C6 3 C43 C25 H6 CONECT C53 4 O54 H533 H532 H531 CONECT O54 2 C45 C53 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 O8A C16 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H62 1 N6 CONECT H61 1 N6 CONECT HN7 1 N7 CONECT H8 1 O8A CONECT H9 1 O9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H44 1 C44 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H6 1 C6 CONECT H533 1 C53 CONECT H532 1 C53 CONECT H531 1 C53 CONECT H16 1 C16 END HET 167 57 HETSYN 167 GR167088 HETNAM 167 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN HETNAM 2 167 -1-YL]-HEXANOIC ACID FORMUL 167 C23 H28 N2 O4 RESIDUE 168 59 CONECT C2 4 C1 H21 H22 H23 CONECT C1 3 C2 O1 OP1 CONECT O1 1 C1 CONECT OP1 2 C1 CP2 CONECT CP2 4 OP1 CP3 HP21 HP22 CONECT CP3 4 CP2 NP4 HP31 HP32 CONECT NP4 3 CP3 CP5 HP4 CONECT CP5 3 NP4 OP5 CP6 CONECT OP5 1 CP5 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 NP8 HP71 HP72 CONECT NP8 3 CP7 CP9 HP8 CONECT CP9 3 NP8 OP9 CPA CONECT OP9 1 CP9 CONECT CPA 4 CP9 OPA CPB HPA CONECT OPA 2 CPA HPA0 CONECT CPB 4 CPA CPD CPE CPC CONECT CPD 4 CPB HPD1 HPD2 HPD3 CONECT CPE 4 CPB HPE1 HPE2 HPE3 CONECT CPC 4 CPB OA6 HPC1 HPC2 CONECT OA6 2 CPC CT1 CONECT CT1 3 OA6 OT1 CT2 CONECT OT1 1 CT1 CONECT CT2 4 CT1 CT3 CT4 CT5 CONECT CT3 4 CT2 HT31 HT32 HT33 CONECT CT4 4 CT2 HT41 HT42 HT43 CONECT CT5 4 CT2 HT51 HT52 HT53 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP4 1 NP4 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP8 1 NP8 CONECT HPA 1 CPA CONECT HPA0 1 OPA CONECT HPD1 1 CPD CONECT HPD2 1 CPD CONECT HPD3 1 CPD CONECT HPE1 1 CPE CONECT HPE2 1 CPE CONECT HPE3 1 CPE CONECT HPC1 1 CPC CONECT HPC2 1 CPC CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT HT51 1 CT5 CONECT HT52 1 CT5 CONECT HT53 1 CT5 END HET 168 59 HETNAM 168 PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID FORMUL 168 C18 H32 N2 O7 RESIDUE 169 63 CONECT C1 4 C2 H11A H12A H13 CONECT C2 4 C1 C3 C4 N7 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT N1 3 C5 C7 C18 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 N2 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 O1 N2 N3 CONECT O1 1 C9 CONECT N2 3 C6 C8 C9 CONECT C10 4 C11 C12 C13 H10 CONECT C11 3 C10 O2 H11 CONECT N3 3 C9 C12 HN3 CONECT C12 4 C10 N3 C17 H12 CONECT O2 1 C11 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 C16 HN4 CONECT C16 3 N4 N5 N6 CONECT N5 3 C16 HN51 HN55 CONECT N6 2 C16 HN6 CONECT C17 3 C12 O3 O4 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT C18 3 N1 O5 N7 CONECT O5 1 C18 CONECT N7 3 C2 C18 HN7 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN55 1 N5 CONECT HN6 1 N6 CONECT HO3 1 O3 CONECT HN7 1 N7 END HET 169 63 HETNAM 169 1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-GU HETNAM 2 169 ANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID FORMUL 169 C18 H33 N7 O5 RESIDUE 16A 62 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N1 H161 H162 CONECT N1 4 C16 C17 C18 C19 CONECT C17 4 N1 H171 H172 H173 CONECT C18 4 N1 H181 H182 H183 CONECT C19 4 N1 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 16A 62 HETNAM 16A CETYL-TRIMETHYL-AMMONIUM FORMUL 16A C19 H42 N1 1+ RESIDUE 16C 105 CONECT O19 1 C19 CONECT C19 3 O19 N2 C20 CONECT N2 3 C19 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O3 2 C3 HO3 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO3 1 O3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET 16C 105 HETSYN 16C C16-CERAMIDE, N-PALMITOYL-D-ERYTHRO-SPHINGOSINE, (2S,3R HETSYN 2 16C ,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,4E) HETSYN 3 16C -2-PALMITOYLAMINO-1,3-OCTADEC-4-ENEDIOL HETNAM 16C N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE FORMUL 16C C34 H67 N1 O3 RESIDUE 16D 24 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N2 H61 H62 CONECT N2 3 C6 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 16D 24 HETSYN 16D 1,6-DIAMINOHEXANE HETNAM 16D HEXANE-1,6-DIAMINE FORMUL 16D C6 H16 N2 RESIDUE 16G 35 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O7 1 C7 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET 16G 35 HETSYN 16G 16G HETNAM 16G N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE FORMUL 16G C8 H16 N1 O9 P1 RESIDUE 16P 50 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H31 H32 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C5 CONECT C5 4 O2 C6 H51 H52 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H71 H72 CONECT C8 4 C7 O4 H81 H82 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H91 H92 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 H121 H122 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET 16P 50 HETNAM 16P 3,6,9,12,15,18-HEXAOXAICOSANE FORMUL 16P C14 H30 O6 RESIDUE 170 54 CONECT C8 3 C2 C6 H8 CONECT C2 3 C8 N1 C11 CONECT N1 3 C2 C4 O1 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C5 H6 CONECT C11 4 C2 C1 F1 F2 CONECT C1 4 C11 N18 H11 H12 CONECT N18 3 C1 C21 HN1 CONECT C21 3 N18 C22 N3 CONECT C22 3 C21 N23 O28 CONECT N23 3 C22 C24 C33 CONECT C24 3 N23 C25 CL2 CONECT C25 3 C24 N3 H25 CONECT N3 2 C21 C25 CONECT O28 1 C22 CONECT CL2 1 C24 CONECT C33 4 N23 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 H391 H392 CONECT C40 3 C39 C43 C50 CONECT C43 3 C40 C44 H43 CONECT C44 3 C43 C45 CL1 CONECT C45 3 C44 C47 H45 CONECT C50 3 C40 C47 N11 CONECT C47 3 C45 C50 H47 CONECT F1 1 C11 CONECT F2 1 C11 CONECT CL1 1 C44 CONECT O1 1 N1 CONECT N14 2 N13 C46 CONECT N13 2 N14 N12 CONECT N12 2 N13 N11 CONECT N11 3 C50 N12 C46 CONECT C46 3 N14 N11 H46 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N18 CONECT H25 1 C25 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H46 1 C46 END HET 170 54 HETNAM 170 (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ET HETNAM 2 170 HYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TET HETNAM 3 170 RAZOL-1-YL)BENZYL]ACETAMIDE FORMUL 170 C21 H17 Cl2 F2 N9 O3 RESIDUE 171 24 CONECT C3' 3 C2' C4' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' N CONECT C6' 3 C1' C5' H6' CONECT N 3 C1' C1 HN CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 S H21 H22 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' H4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HN 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO 1 O3 CONECT H5' 1 C5' CONECT H4' 1 C4' END HET 171 24 HETNAM 171 2-PHENYLAMINO-ETHANESULFONIC ACID FORMUL 171 C8 H11 N1 O3 S1 RESIDUE 172 18 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N10 2 C3 C11 CONECT C11 3 N10 N12 N14 CONECT N12 3 C4 C11 H12 CONECT N14 3 C11 H141 H142 CONECT O17 2 C1 H17 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H12 1 N12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H17 1 O17 END HET 172 18 HETNAM 172 2-AMINO-5-HYDROXY-BENZIMIDAZOLE FORMUL 172 C7 H7 N3 O1 RESIDUE 173 17 CONECT O1B 2 C1 HOX CONECT C1 3 O1B O1A C2 CONECT O1A 1 C1 CONECT C2 3 C1 O2 C1G CONECT O2 1 C2 CONECT C1G 3 C2 C2D C1D CONECT C2D 3 C1G C2E H2D CONECT C2E 3 C2D C3 H2E CONECT C3 3 C2E C1E H3 CONECT C1E 3 C3 C1D H1E CONECT C1D 3 C1G C1E H1D CONECT HOX 1 O1B CONECT H2D 1 C2D CONECT H2E 1 C2E CONECT H3 1 C3 CONECT H1E 1 C1E CONECT H1D 1 C1D END HET 173 17 HETSYN 173 OXO(PHENYL)ACETIC ACID HETNAM 173 BENZOYL-FORMIC ACID FORMUL 173 C8 H6 O3 RESIDUE 174 15 CONECT CL4 1 C4 CONECT C4 3 CL4 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C CONECT C 3 C1 O1 O2 CONECT O1 2 C HO1 CONECT O2 1 C CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO1 1 O1 END HET 174 15 HETNAM 174 4-CHLORO-BENZOIC ACID FORMUL 174 C7 H5 Cl1 O2 RESIDUE 175 31 CONECT N 3 C0 H H2 CONECT C0 4 N C2 CB HC0 CONECT C2 4 C0 N2 N0 HC2 CONECT CB 4 C0 HB1 HB2 HB3 CONECT N2 3 C2 C3 HN2A CONECT C3 4 N2 C5 C4 H3 CONECT C5 3 C3 O6 N0 CONECT O6 1 C5 CONECT C4 4 C3 N5 H41 H42 CONECT N0 3 C2 C5 CA CONECT CA 4 N0 C HA1 HA2 CONECT N5 3 C4 HN51 HN52 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HC0 1 C0 CONECT HC2 1 C2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HXT 1 OXT END HET 175 31 HETNAM 175 3,5-DIHYDRO-5-METHYLIDENE-4H-IMIDAZOL-4-ON FORMUL 175 C8 H16 N4 O3 RESIDUE 176 61 CONECT N0 3 CA0 HN01 HN02 CONECT CA0 4 N0 CB0 C0 HA0 CONECT CB0 4 CA0 CG1 CG2 HB0 CONECT CG1 3 CB0 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CE1 3 CD1 CZ1 HE1 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CE2 3 CZ1 CD2 HE2 CONECT CD2 3 CG1 CE2 HD2 CONECT CG2 3 CB0 CD3 CD4 CONECT CD3 3 CG2 CE3 HD3 CONECT CE3 3 CD3 CZ2 HE3 CONECT CZ2 3 CE3 CE4 HZ2 CONECT CE4 3 CZ2 CD4 HE4 CONECT CD4 3 CG2 CE4 HD4 CONECT C0 3 CA0 O0 N CONECT O0 1 C0 CONECT N 3 C0 CD CA CONECT CD 4 N CG HD1A HD2A CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CD CB HG1 HG2 CONECT C 3 CA O N' CONECT O 1 C CONECT N' 3 C CA' HN' CONECT CA' 4 N' CB' HA11 HA12 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' CL1 CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL2 CONECT CGB 3 CB' CDB HG' CONECT CL1 1 CG' CONECT CL2 1 CDB CONECT HN01 1 N0 CONECT HN02 1 N0 CONECT HA0 1 CA0 CONECT HB0 1 CB0 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HE4 1 CE4 CONECT HD4 1 CD4 CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN' 1 N' CONECT HA11 1 CA' CONECT HA12 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB END HET 176 61 HETNAM 176 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOX HETNAM 2 176 YLIC ACID 2,5-DICHLORO-BENZYLAMIDE FORMUL 176 C27 H27 Cl2 N3 O2 RESIDUE 177 68 CONECT CB0 4 CG1 CG2 CA0 HB0 CONECT CG1 4 CB0 CD1 HG11 HG12 CONECT CG2 4 CB0 CD2 HG21 HG22 CONECT CD1 4 CG1 CE0 HD11 HD12 CONECT CD2 4 CG2 CE0 HD21 HD22 CONECT CE0 4 CD1 CD2 HE01 HE02 CONECT C0 3 O0 CA0 N CONECT O0 1 C0 CONECT N0 3 CA0 H01 H02 CONECT CA0 4 CB0 C0 N0 HA0 CONECT N 3 C0 CD CA CONECT CD 4 N CG HD1 HD2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CD CB HG1 HG2 CONECT C 3 CA O N' CONECT O 1 C CONECT N' 3 C CA' H' CONECT CA' 4 N' CB' HA'1 HA'2 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' OL CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL CONECT CGB 3 CB' CDB HG' CONECT CL 1 CDB CONECT OL 2 CG' CF CONECT CF 4 OL CH HF1 HF2 CONECT CH 3 CF OH N2 CONECT OH 1 CH CONECT N2 3 CH CM HN2 CONECT CM 4 N2 CN HM1 HM2 CONECT CN 4 CM HN1 HN2A HN3 CONECT HB0 1 CB0 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE01 1 CE0 CONECT HE02 1 CE0 CONECT H01 1 N0 CONECT H02 1 N0 CONECT HA0 1 CA0 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H' 1 N' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN2 1 N2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN1 1 CN CONECT HN2A 1 CN CONECT HN3 1 CN END HET 177 68 HETNAM 177 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLI HETNAM 2 177 C ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE FORMUL 177 C24 H35 Cl1 N4 O4 RESIDUE 178 43 CONECT O 2 C1 HO CONECT C1 3 O C2 C6 CONECT C2 3 C1 C2A C3 CONECT C2A 4 C2 C2B C2G H2A CONECT C2B 4 C2A H2B1 H2B2 H2B3 CONECT C2G 4 C2A H2G1 H2G2 H2G3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 2 C4 C4' CONECT O' 2 C1' HO' CONECT C1' 3 O' C2' C6' CONECT C2' 3 C1' C2X C3' CONECT C2X 4 C2' C2Y C2Z H2X CONECT C2Y 4 C2X H2Y1 H2Y2 H2Y3 CONECT C2Z 4 C2X H2Z1 H2Z2 H2Z3 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 S C3' C5' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO 1 O CONECT H2A 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2G3 1 C2G CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO' 1 O' CONECT H2X 1 C2X CONECT H2Y1 1 C2Y CONECT H2Y2 1 C2Y CONECT H2Y3 1 C2Y CONECT H2Z1 1 C2Z CONECT H2Z2 1 C2Z CONECT H2Z3 1 C2Z CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 178 43 HETNAM 178 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL FORMUL 178 C18 H22 O2 S1 RESIDUE 17H 51 CONECT C2 4 C1 C3 H21 H22 CONECT C4 3 C3 C5 H4 CONECT C7 4 C6 C8 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C9 3 C11 C8 C10 CONECT C11 3 C9 C12 H11 CONECT C1 4 C2 C10 H11A H12A CONECT C3 3 C2 C4 O3 CONECT C5 3 C4 C6 C10 CONECT C8 4 C7 C9 C14 H8 CONECT C10 3 C9 C1 C5 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O17 CONECT C18 4 C13 C22 H181 H182 CONECT C22 4 C18 H221 H222 H223 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C17 C21 H201 H202 CONECT O3 1 C3 CONECT O17 2 C17 H17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 O17 END HET 17H 51 HETNAM 17H 17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN- HETNAM 2 17H 3-ONE FORMUL 17H C21 H28 O2 RESIDUE 17M 43 CONECT CAR 4 CAB HAR1 HAR2 HAR3 CONECT CAB 4 CAR CAP CAD CAA CONECT CAP 4 CAB CAJ HAP1 HAP2 CONECT CAJ 4 CAP CAF HAJ1 HAJ2 CONECT CAF 3 CAJ CAG CAE CONECT CAG 3 CAF CAK CAH CONECT CAK 3 CAG CAN HAK CONECT CAN 3 CAK CAO HAN CONECT CAO 3 CAN OAT CAL CONECT OAT 2 CAO HAT CONECT CAL 3 CAO CAH HAL CONECT CAH 3 CAG CAL CAM CONECT CAM 3 CAH CAI HAM CONECT CAI 3 CAM CAE HAI CONECT CAE 3 CAF CAI CAD CONECT CAD 4 CAB CAE CAQ HAD CONECT CAQ 4 CAD CAC HAQ1 HAQ2 CONECT CAC 4 CAQ CAA HAC1 HAC2 CONECT CAA 4 CAB CAC CAS OAU CONECT CAS 4 CAA HAS1 HAS2 HAS3 CONECT OAU 2 CAA HAU CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAT 1 OAT CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAU 1 OAU END HET 17M 43 HETNAM 17M 17-METHYL-17-ALPHA-DIHYDROEQUILENIN FORMUL 17M C19 H22 O2 RESIDUE 180 60 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 N3 H2 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 HN1 CONECT C4 3 N1 O3 C5 CONECT O3 1 C4 CONECT C5 3 C4 C6 S2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 S1 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C16 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT N2 3 C14 C15 HN2 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT S1 2 C9 C17 CONECT C17 3 C7 S1 S2 CONECT S2 2 C5 C17 CONECT N3 3 C2 S3 HN3 CONECT S3 4 N3 O4 O5 C18 CONECT O4 1 S3 CONECT O5 1 S3 CONECT C18 3 S3 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N4 H21 CONECT N4 2 C21 C22 CONECT C22 3 C18 N4 H22 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 180 60 HETSYN 180 MERCK L739758 HETNAM 180 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2- HETNAM 2 180 (PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]- HETNAM 3 180 PROPIONIC ACID FORMUL 180 C22 H26 N4 O5 S3 RESIDUE 181 34 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAN HAK1 HAK2 CONECT OAN 2 CAK CAL CONECT CAL 4 OAN NAT HAL1 HAL2 CONECT NAT 3 CAL CAS CAI CONECT CAS 3 NAT OAB NAM CONECT OAB 1 CAS CONECT NAM 3 CAS CAR HAM CONECT CAR 3 NAM OAA CAQ CONECT OAA 1 CAR CONECT CAI 3 NAT CAQ HAI CONECT CAQ 3 CAR CAI SAO CONECT SAO 2 CAQ CAP CONECT CAP 3 SAO CAH CAG CONECT CAH 3 CAP CAF HAH CONECT CAF 3 CAH CAD HAF CONECT CAD 3 CAF CAE HAD CONECT CAE 3 CAD CAG HAE CONECT CAG 3 CAP CAE HAG CONECT HAC 1 OAC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM 1 NAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG END HET 181 34 HETNAM 181 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2, HETNAM 2 181 4(1H,3H)-DIONE FORMUL 181 C13 H14 N2 O4 S1 RESIDUE 182 34 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAN HAK1 HAK2 CONECT OAN 2 CAK CAL CONECT CAL 4 OAN NAT HAL1 HAL2 CONECT NAT 3 CAL CAS CAI CONECT CAS 3 NAT OAB NAM CONECT OAB 1 CAS CONECT NAM 3 CAS CAR HAM CONECT CAR 3 NAM OAA CAQ CONECT OAA 1 CAR CONECT CAI 3 NAT CAQ HAI CONECT CAQ 3 CAR CAI SE CONECT SE 2 CAQ CAP CONECT CAP 3 SE CAH CAG CONECT CAH 3 CAP CAF HAH CONECT CAF 3 CAH CAD HAF CONECT CAD 3 CAF CAE HAD CONECT CAE 3 CAD CAG HAE CONECT CAG 3 CAP CAE HAG CONECT HAC 1 OAC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM 1 NAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG END HET 182 34 HETNAM 182 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)PYRIMIDINE HETNAM 2 182 -2,4(1H,3H)-DIONE FORMUL 182 C13 H14 N2 O4 Se1 RESIDUE 183 50 CONECT OAC 2 CAN HAC CONECT CAN 4 OAC CAO HAN1 HAN2 CONECT CAO 4 CAN OAT HAO1 HAO2 CONECT OAT 2 CAO CAR CONECT CAR 4 OAT NBC HAR1 HAR2 CONECT NBC 3 CAR CBB CAY CONECT CBB 3 NBC OAB NAS CONECT OAB 1 CBB CONECT NAS 3 CBB CBA HAS CONECT CBA 3 NAS OAA CAZ CONECT OAA 1 CBA CONECT CAY 3 NBC CAZ HAY CONECT CAZ 3 CBA CAY CAQ CONECT CAQ 4 CAZ CAW HAQ1 HAQ2 CONECT CAW 3 CAQ CAK CAM CONECT CAK 3 CAW CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAX HAL CONECT CAM 3 CAW CAX HAM CONECT CAX 3 CAL CAM OAU CONECT OAU 2 CAX CAP CONECT CAP 4 OAU CAV HAP1 HAP2 CONECT CAV 3 CAP CAJ CAI CONECT CAJ 3 CAV CAG HAJ CONECT CAG 3 CAJ CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE CAI HAF CONECT CAI 3 CAV CAF HAI CONECT HAC 1 OAC CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS 1 NAS CONECT HAY 1 CAY CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAI 1 CAI END HET 183 50 HETNAM 183 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRI HETNAM 2 183 MIDINE-2,4(1H,3H)-DIONE FORMUL 183 C21 H22 N2 O5 RESIDUE 184 57 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C11 C9 CONECT C11 3 C2 C10 H11 CONECT C15 3 C16 C20 C14 CONECT C16 4 C15 C17 C23 C24 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C19 H251 H252 H253 CONECT C26 4 C19 H261 H262 H263 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C22 C12 CONECT C14 3 C15 C13 H14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C13 C21 H22 CONECT C12 4 C7 C13 O3 H12 CONECT O3 2 C12 HO3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H12 1 C12 CONECT HO3 1 O3 END HET 184 57 HETSYN 184 BMS184394 HETNAM 184 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH HETNAM 2 184 TALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 184 C26 H28 O3 RESIDUE 185 45 CONECT C1 3 O17 C2 C6 CONECT O17 2 C1 C13 CONECT C2 3 C1 C2' C3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C6' CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C13 3 O17 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N5 N16 CONECT N5 3 C11 C21 HN5 CONECT N16 2 C11 C15 CONECT C15 3 N16 C18 C14 CONECT C18 4 C15 O18 H181 H182 CONECT C14 3 C13 C15 BR CONECT C21 3 N5 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 2 C24 N27 CONECT N27 1 C27 CONECT C4' 2 C4 N4' CONECT N4' 1 C4' CONECT O18 2 C18 H18 CONECT BR 1 C14 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HN5 1 N5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H18 1 O18 END HET 185 45 HETNAM 185 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOME HETNAM 2 185 THYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL FORMUL 185 C21 H16 Br1 N5 O2 RESIDUE 186 54 CONECT O34 1 C18 CONECT C18 3 O34 O26 N17 CONECT O26 2 C18 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 3 C27 C33 C29 CONECT C33 3 C28 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT N17 3 C18 C13 H17 CONECT C13 4 N17 C16 C12 H13 CONECT C16 4 C13 C20 H161 H162 CONECT C20 3 C16 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT C12 3 C13 O19 N11 CONECT O19 1 C12 CONECT N11 3 C12 C8 H11 CONECT C8 4 N11 C14 C7 H8 CONECT C14 4 C8 H141 H142 H143 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 O10 C4 CONECT O10 1 C5 CONECT C4 3 C5 O9 H4 CONECT O9 1 C4 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H17 1 N17 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H11 1 N11 CONECT H8 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 END HET 186 54 HETNAM 186 [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-E HETNAM 2 186 THYL]-CARBAMIC ACID BENZYL ESTER FORMUL 186 C23 H24 N2 O5 RESIDUE 187 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C20 CONECT C20 3 C6 N3 N4 CONECT N3 2 C20 HN3 CONECT N4 3 C20 HN41 HN42 CONECT N1 3 C4 N6 C13 CONECT N6 2 N1 C10 CONECT N5 3 C7 C8 HN5 CONECT C7 3 N5 C44 C22 CONECT C44 3 C7 C14 F4 CONECT C14 3 C44 C16 H14 CONECT C16 3 C14 N7 C18 CONECT N7 3 C16 C9 C15 CONECT C18 3 C16 C22 H18 CONECT C22 3 C7 C18 H22 CONECT C9 3 N7 C23 C27 CONECT C15 3 N7 N2 H15 CONECT C23 3 C9 N2 C17 CONECT N2 2 C15 C23 CONECT C13 3 N1 C12 C8 CONECT C12 3 C13 C10 H12 CONECT C8 3 N5 C13 O3 CONECT C10 3 N6 C12 C11 CONECT O3 1 C8 CONECT C11 4 C10 F1 F3 F2 CONECT F1 1 C11 CONECT F3 1 C11 CONECT F2 1 C11 CONECT C17 3 C23 C21 H17 CONECT C21 3 C17 C25 H21 CONECT C25 3 C21 C27 H25 CONECT C27 3 C9 C25 H27 CONECT F4 1 C44 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H27 1 C27 END HET 187 54 HETNAM 187 1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL- HETNAM 2 187 1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5 HETNAM 3 187 -CARBOXAMIDE FORMUL 187 C25 H17 F4 N7 O1 RESIDUE 188 36 CONECT S1 2 C12 C13 CONECT S2 2 C15 C16 CONECT O1 2 C1 FE3 CONECT N1 3 C12 C14 FE3 CONECT N2 4 C15 C17 C18 FE3 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C12 CONECT C12 3 S1 N1 C6 CONECT C13 4 S1 C14 H131 H132 CONECT C14 4 N1 C13 C15 H14 CONECT C15 4 S2 N2 C14 H15 CONECT C16 4 S2 C17 H161 H162 CONECT C17 4 N2 C16 C19 H17 CONECT C18 4 N2 H181 H182 H183 CONECT C19 3 C17 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 FE3 CONECT FE3 4 O1 N1 N2 O21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 188 36 HETNAM 188 PYOCHELIN FE(III) FORMUL 188 C14 H14 Fe1 N2 O3 S2 RESIDUE 189 84 CONECT C1 3 C6 C2 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 S10 C3 CONECT S10 4 C4 O15 O14 N13 CONECT O15 1 S10 CONECT O14 1 S10 CONECT N13 3 S10 C20 C19 CONECT C20 4 N13 C21 H201 H202 CONECT C21 4 C20 C25 C22 H21 CONECT C25 4 C21 C26 C24 H25 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C35 C28 CONECT C35 3 N27 O46 C36 CONECT O46 1 C35 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C36 C38 CONECT C38 3 O37 C43 C39 CONECT C43 3 C38 C45 C42 CONECT C45 4 C43 H451 H452 H453 CONECT C42 3 C43 C41 H42 CONECT C41 3 C42 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C38 C40 C44 CONECT C44 4 C39 H441 H442 H443 CONECT C24 4 C25 N23 H241 H242 CONECT N23 3 C24 C22 H23 CONECT C22 4 C21 N23 H221 H222 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C16 4 C17 H161 H162 H163 CONECT C17 4 C16 C19 C18 H17 CONECT C19 4 N13 C17 H191 H192 CONECT C18 4 C17 H181 H182 H183 CONECT C28 4 N27 C29 H281 H282 CONECT C29 3 C28 C34 C30 CONECT C34 3 C29 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C29 C31 H30 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 N23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 END HET 189 84 HETNAM 189 N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUT HETNAM 2 189 YL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]A HETNAM 3 189 CETAMIDE FORMUL 189 C33 H43 N3 O4 S1 RESIDUE 190 77 CONECT C4 3 C3 C5 O9 CONECT C3 3 C4 C8 C2 CONECT C8 4 C3 H81 H82 H83 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 4 C5 H71 H72 H73 CONECT O9 2 C4 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C16 C23 H14 CONECT C16 4 C14 C15 H161 H162 CONECT C15 3 C16 C42 C46 CONECT C42 3 C15 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT BR17 1 C45 CONECT C45 3 C44 BR17 C46 CONECT C46 3 C15 C45 H46 CONECT C23 4 C14 O38 C24 H23 CONECT O38 2 C23 H38 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 S30 C26 H25 CONECT S30 4 C25 O39 O40 C31 CONECT O39 1 S30 CONECT O40 1 S30 CONECT C31 3 S30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 F37 C35 CONECT F37 1 C34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H23 1 C23 CONECT H38 1 O38 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET 190 77 HETNAM 190 N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6 HETNAM 2 190 -METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE FORMUL 190 C31 H37 Br1 F1 N1 O5 S1 RESIDUE 191 93 CONECT C3 4 C2 H31 H32A H33A CONECT C2 4 C3 C1 H21 H22A CONECT C1 3 C2 O1 S4 CONECT O1 1 C1 CONECT S4 2 C1 C5 CONECT C5 4 S4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 O15 C16 H14 CONECT O15 2 C14 H15 CONECT C16 4 C14 C17 C18 C19 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 O20 H191 H192 CONECT O20 2 C19 P21 CONECT P21 4 O20 O22 O23 O24 CONECT O22 2 P21 H22 CONECT O23 1 P21 CONECT O24 2 P21 P25 CONECT O27 2 P25 H27 CONECT P25 4 O24 O27 O26 O5' CONECT O26 1 P25 CONECT O5' 2 P25 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P28 CONECT P28 4 O3' O32 O31 O33 CONECT O32 2 P28 H32 CONECT O31 1 P28 CONECT O33 2 P28 H33 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N29 H1' CONECT N29 3 C1' C30 C36 CONECT C30 3 N29 N34 H30 CONECT N34 2 C30 C35 CONECT C35 3 N34 C36 C40 CONECT C36 3 N29 C35 N37 CONECT N37 2 C36 C38 CONECT C38 3 N37 N39 H38 CONECT N39 3 C38 C40 H39 CONECT C40 3 C35 N39 N41 CONECT N41 3 C40 H411 H412 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33A 1 C3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 O15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 O22 CONECT H27 1 O27 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H32 1 O32 CONECT H33 1 O33 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H30 1 C30 CONECT H38 1 C38 CONECT H39 1 N39 CONECT H411 1 N41 CONECT H412 1 N41 END HET 191 93 HETNAM 191 PROPIONYL COENZYME A FORMUL 191 C24 H41 N7 O17 P3 S1 1+ RESIDUE 192 17 CONECT N 3 CA H HN2 CONECT O 1 C CONECT CA 4 N C CB1 CB2 CONECT C 3 O CA OXT CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CB2 HG1 HG2 CONECT CB2 4 CA CG HB21 HB22 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HXT 1 OXT END HET 192 17 HETNAM 192 1-AMINOCYCLOBUTANECARBOXLIC ACID FORMUL 192 C5 H9 N1 O2 RESIDUE 193 28 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB ND HG2 HG1 CONECT ND 3 CG CE HD CONECT CE 3 ND OE CZ CONECT OE 1 CE CONECT CZ 4 CE CT HZ2 HZ1 CONECT CT 4 CZ NH HT2 HT1 CONECT NH 3 CT HH HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HD 1 ND CONECT HZ2 1 CZ CONECT HZ1 1 CZ CONECT HT2 1 CT CONECT HT1 1 CT CONECT HH 1 NH CONECT HH2 1 NH CONECT HXT 1 OXT END HET 193 28 HETNAM 193 (2S)-4-(BETA-ALANYLAMINO)-2-AMINOBUTANOIC ACID FORMUL 193 C7 H15 N3 O3 RESIDUE 194 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 C10 CONECT C10 3 C6 O1 O2 CONECT O1 2 C10 HO1 CONECT O2 1 C10 CONECT C20 3 C5 O5 O4 CONECT O5 2 C20 HO5 CONECT O4 1 C20 CONECT O3 2 C3 C31 CONECT C31 3 O3 C34 C38 CONECT C34 3 C31 C35 N1 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C31 C37 H38 CONECT N1 3 C34 C44 HN1 CONECT C44 3 N1 O6 C51 CONECT O6 1 C44 CONECT C51 3 C44 C53 C57 CONECT C53 3 C51 C54 H53 CONECT C54 3 C53 C55 N2 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C51 C56 H57 CONECT N2 3 C54 O7 O8 CONECT O7 1 N2 CONECT O8 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN1 1 N1 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 END HET 194 45 HETNAM 194 4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID FORMUL 194 C21 H14 N2 O8 RESIDUE 195 61 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C10 O2 O3 CONECT O2 1 C13 CONECT O3 2 C13 HO3 CONECT C14 3 C9 O4 O5 CONECT O4 1 C14 CONECT O5 2 C14 HO5 CONECT N1 3 C2 C15 HN1 CONECT C15 3 N1 C16 O6 CONECT C16 3 C15 C17 C21 CONECT O6 1 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N4 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N4 3 C18 O7 O8 CONECT O7 1 N4 CONECT O8 1 N4 CONECT N2 3 C4 C22 HN2 CONECT C22 3 N2 O9 C23 CONECT O9 1 C22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N3 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N3 3 C25 O10 O11 CONECT O10 1 N3 CONECT O11 1 N3 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN2 1 N2 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 195 61 HETNAM 195 4-{2,4-BIS[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID FORMUL 195 C28 H18 N4 O11 RESIDUE 196 31 CONECT C1 3 C2 C6 O10 CONECT C2 3 C1 C3 F11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O10 2 C1 H10 CONECT F11 1 C2 CONECT C12 3 C4 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C17 C27 CONECT C17 3 C12 C16 H17 CONECT C20 3 C14 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O29 CONECT C23 3 C15 C22 H23 CONECT C27 2 C16 N28 CONECT N28 1 C27 CONECT O29 2 C22 H29 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 O10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H29 1 O29 END HET 196 31 HETNAM 196 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE FORMUL 196 C17 H10 F1 N1 O2 RESIDUE 197 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C68 CONECT C4 3 C3 C5 C71 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H71A H72 CONECT C8 4 C7 C9 N11 H8 CONECT C9 3 C8 N10 O15 CONECT N10 3 C9 C16 H10 CONECT N11 3 C8 C12 H11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 H131 H132 H133 CONECT O14 1 C12 CONECT O15 1 C9 CONECT C16 4 N10 C17 C22 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C23 CONECT C22 3 C16 N21 O25 CONECT C23 4 N21 C24 H231 H232 CONECT C24 3 C23 C46 C50 CONECT O25 1 C22 CONECT C46 3 C24 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 C55 CONECT C49 3 C48 C50 H49 CONECT C50 3 C24 C49 H50 CONECT C55 3 C48 C56 C60 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C55 C59 H60 CONECT C68 3 C3 O69 O70 CONECT O69 2 C68 H69 CONECT O70 1 C68 CONECT C71 3 C4 O72 H71 CONECT O72 1 C71 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H69 1 O69 CONECT H71 1 C71 END HET 197 74 HETSYN 197 RU82197 HETNAM 197 4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN- HETNAM 2 197 3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID FORMUL 197 C32 H33 N3 O6 RESIDUE 198 43 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 F18 C19 CONECT F18 1 C18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C15 H20 CONECT C15 3 C16 C20 S14 CONECT S14 4 C15 O14 O15 C13 CONECT O14 1 S14 CONECT O15 1 S14 CONECT C13 4 S14 C11 H131 H132 CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N9 3 C10 C1 HN9 CONECT C1 3 N9 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C8 C3 CONECT C8 2 C4 N8 CONECT N8 1 C8 CONECT C3 3 C2 C4 C7 CONECT C7 4 C3 F7B F7C F7A CONECT F7B 1 C7 CONECT F7C 1 C7 CONECT F7A 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN9 1 N9 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 END HET 198 43 HETSYN 198 (2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUORO HETSYN 2 198 PHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE HETNAM 198 R-BICALUTAMIDE FORMUL 198 C18 H14 F4 N2 O4 S1 RESIDUE 199 55 CONECT C01 3 C02 C09 H01 CONECT C02 3 C01 C03 C15 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 C09 CONECT N06 3 C05 C07 H06 CONECT C07 3 N06 C08 H07 CONECT C08 3 C07 C09 N10 CONECT C09 3 C01 C05 C08 CONECT N10 3 C08 C17 H10 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 N30 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C02 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C17 3 N10 O18 C23 CONECT O18 1 C17 CONECT C19 3 C20 C24 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C17 C22 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 C26 N30 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C31 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C12 C25 C29 CONECT C31 4 N27 H311 H312 H313 CONECT H01 1 C01 CONECT H03 1 C03 CONECT H06 1 N06 CONECT H07 1 C07 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 199 55 HETNAM 199 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3- HETNAM 2 199 B]PYRIDIN-3-YL}NICOTINAMIDE FORMUL 199 C24 H24 N6 O1 RESIDUE 19A 37 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H31 H32 H33 CONECT C4 3 N2 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 N10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 N10 H9 CONECT N10 3 C6 C9 HN10 CONECT C12 3 C8 N13 C17 CONECT N13 2 C12 N14 CONECT N14 3 N13 C16 HN14 CONECT C16 3 N14 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 19A 37 HETNAM 19A N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2- HETNAM 2 19A CARBOXAMIDE FORMUL 19A C16 H16 N4 O1 RESIDUE 1AA 61 CONECT O1 1 C1 CONECT C1 3 O1 N4 N2 CONECT N4 2 C1 C9' CONECT C9' 3 N4 N3 C8' CONECT N3 3 C9' HN31 HN32 CONECT C8' 3 C9' C7' H8' CONECT C7' 3 C8' N2 H7' CONECT N2 3 C1 C7' C2 CONECT C2 4 N2 O2' C3 H2 CONECT O2' 2 C2 C5 CONECT C3 4 C2 O4' C4 H3 CONECT O4' 2 C3 H4' CONECT C4 4 C3 O3' C5 H4 CONECT O3' 2 C4 H6 CONECT C5 4 O2' C4 C6 H5 CONECT C6 4 C5 O2 H61 H62 CONECT O2 2 C6 P1 CONECT P1 4 O2 O1' O9 O3 CONECT O1' 1 P1 CONECT O9 2 P1 HO9 CONECT O3 2 P1 P2 CONECT P2 4 O3 O8 O7 O4 CONECT O8 1 P2 CONECT O7 2 P2 HO7 CONECT O4 2 P2 C7 CONECT C7 4 O4 C8 H71 H72 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C1' CONECT O6 1 C9 CONECT C1' 3 C9 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H1 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' N1 CONECT N1 3 C6' HN11 HN12 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H8' 1 C8' CONECT H7' 1 C7' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4' 1 O4' CONECT H4 1 C4 CONECT H6 1 O3' CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO9 1 O9 CONECT HO7 1 O7 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H1 1 C4' CONECT H5' 1 C5' CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 1AA 61 HETNAM 1AA 5'-O-[({[(2-{[(2-AMINOPHENYL)CARBONYL]OXY}ETHYL)OXY]PHO HETNAM 2 1AA SPHINATO}OXY)PHOSPHINATO]CYTIDINE FORMUL 1AA C18 H24 N4 O13 P2 RESIDUE 1AB 20 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C3 C5 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 N1 H21 H22 CONECT N1 3 C2 C5 HN1 CONECT C5 4 C4 N1 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 1AB 20 HETNAM 1AB 1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL FORMUL 1AB C5 H11 N1 O3 RESIDUE 1AC 14 CONECT C3 4 C4 C1 H31 H32 CONECT C4 4 C3 C1 H41 H42 CONECT C1 4 C3 C4 C2 N1 CONECT C2 3 C1 O2 O1 CONECT O2 2 C2 H2 CONECT O1 1 C2 CONECT N1 3 C1 H11 H12 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2 1 O2 CONECT H11 1 N1 CONECT H12 1 N1 END HET 1AC 14 HETNAM 1AC 1-AMINOCYCLOPROPANECARBOXYLIC ACID FORMUL 1AC C4 H7 N1 O2 RESIDUE 1AD 44 CONECT C2 4 C5 C6 N1 H2 CONECT C3 4 C7 C8 N1 H3 CONECT C4 3 C9 N1 O10 CONECT C5 4 C2 C7 H51 H52 CONECT C6 2 C2 C11 CONECT C7 4 C3 C5 H71 H72 CONECT C8 4 C3 N12 H81 H82 CONECT C9 4 C4 C13 N14 H9 CONECT N1 3 C2 C3 C4 CONECT O10 1 C4 CONECT C11 2 C6 C15 CONECT N12 3 C8 H121 H122 CONECT C13 4 C9 C16 C17 H13 CONECT N14 3 C9 H141 H142 CONECT C15 4 C11 H151 H152 H153 CONECT C16 4 C13 C18 H161 H162 CONECT C17 4 C13 C19 H171 H172 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C17 C18 H191 H192 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 C13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 1AD 44 HETNAM 1AD (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLI HETNAM 2 1AD DIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE FORMUL 1AD C15 H25 N3 O1 RESIDUE 1AE 24 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C5 O7 H62 CONECT O7 2 C6 P CONECT P 4 O7 O8 O9 O10 CONECT O8 2 P HO8 CONECT O9 1 P CONECT O10 2 P HO10 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5 1 O5 CONECT H62 1 C6 CONECT HO10 1 O10 CONECT HO8 1 O8 END HET 1AE 24 HETSYN 1AE 2,3-DIKETOHEXANE 1-PHOSPHATE HETNAM 1AE (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE FORMUL 1AE C6 H11 O6 P1 RESIDUE 1AF 69 CONECT C1 4 C2 C5 H34 H35 CONECT C2 4 C1 C3 H37 H36 CONECT C3 4 C2 C4 H39 H38 CONECT C4 4 C3 C5 H41 H40 CONECT C5 4 C1 C4 N6 H42 CONECT N6 3 C5 C7 H43 CONECT C7 4 N6 N8 C9 H7 CONECT N8 3 C7 H44 H45 CONECT C9 3 C7 C12 C10 CONECT C12 3 C9 C13 H48 CONECT C13 3 C12 C14 H49 CONECT C10 3 C9 C11 H46 CONECT C11 3 C10 C14 H47 CONECT C14 3 C13 C11 C15 CONECT C15 3 C14 C17 C16 CONECT C17 3 C15 O18 H51 CONECT O18 2 C17 C19 CONECT C16 3 C15 C19 H50 CONECT C19 3 O18 C16 C20 CONECT C20 3 C19 C23 C21 CONECT C23 3 C20 C24 H54 CONECT C24 3 C23 C25 H55 CONECT C21 3 C20 C22 H52 CONECT C22 3 C21 C25 H53 CONECT C25 3 C24 C22 C26 CONECT C26 4 C25 N27 N28 H26 CONECT N27 3 C26 H56 H57 CONECT N28 3 C26 C29 H58 CONECT C29 4 N28 C30 C33 H59 CONECT C30 4 C29 C31 H60 H61 CONECT C31 4 C30 C32 H62 H63 CONECT C32 4 C31 C33 H64 H65 CONECT C33 4 C29 C32 H67 H66 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H37 1 C2 CONECT H36 1 C2 CONECT H39 1 C3 CONECT H38 1 C3 CONECT H41 1 C4 CONECT H40 1 C4 CONECT H42 1 C5 CONECT H43 1 N6 CONECT H7 1 C7 CONECT H44 1 N8 CONECT H45 1 N8 CONECT H48 1 C12 CONECT H49 1 C13 CONECT H46 1 C10 CONECT H47 1 C11 CONECT H51 1 C17 CONECT H50 1 C16 CONECT H54 1 C23 CONECT H55 1 C24 CONECT H52 1 C21 CONECT H53 1 C22 CONECT H26 1 C26 CONECT H56 1 N27 CONECT H57 1 N27 CONECT H58 1 N28 CONECT H59 1 C29 CONECT H60 1 C30 CONECT H61 1 C30 CONECT H62 1 C31 CONECT H63 1 C31 CONECT H64 1 C32 CONECT H65 1 C32 CONECT H67 1 C33 CONECT H66 1 C33 END HET 1AF 69 HETNAM 1AF 2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL 1AF C28 H36 N4 O1 RESIDUE 1AH 86 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 BR CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 N24 H321 H322 CONECT C7 4 O8 H7C1 H7C2 H7C3 CONECT C4 4 C1 N24 H4C1 H4C2 CONECT O3 1 C30 CONECT N1 3 C30 C41 H1 CONECT C22 4 C23 C1 H221 H222 CONECT O6 2 C1 H6 CONECT O8 2 C7 C30 CONECT C10 3 O11 N12 C1 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C30 3 O3 N1 O8 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 C86 CONECT C43 4 C42 H431 H432 H433 CONECT C1 4 C4 C22 O6 C10 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O46 N47 CONECT N24 3 C32 C4 N47 CONECT O46 1 C45 CONECT N47 3 C45 N24 H47 CONECT BR 1 C36 CONECT C86 4 C42 H861 H862 H863 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 O6 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H47 1 N47 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 END HET 1AH 86 HETNAM 1AH 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE FORMUL 1AH C34 H41 Br1 N4 O6 RESIDUE 1AL 19 CONECT C1 3 O2 N3 N4 CONECT O2 1 C1 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C1 C8 HN4 CONECT C5 3 O6 O7 C8 CONECT O6 1 C5 CONECT O7 1 C5 CONECT C8 4 N4 C5 N12 H8 CONECT C9 3 O10 N11 N12 CONECT O10 1 C9 CONECT N11 3 C9 H111 H112 CONECT N12 3 C8 C9 H12 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 N12 END HET 1AL 19 HETSYN 1AL DIUREIDO-ACETATE HETNAM 1AL ALLANTOATE ION FORMUL 1AL C4 H7 N4 O4 1- RESIDUE 1AN 14 CONECT C4 3 C5 C3 HC4 CONECT C5 3 C4 C6 HC5 CONECT C3 3 C4 C2 HC3 CONECT C6 3 C5 C1 HC6 CONECT C2 3 C3 C1 F2 CONECT C1 3 C6 C2 N CONECT N 3 C1 HN1 HN2 CONECT F2 1 C2 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HN1 1 N CONECT HN2 1 N END HET 1AN 14 HETNAM 1AN 2-FLUOROANILINE FORMUL 1AN C6 H6 F1 N1 RESIDUE 1AP 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 N9 N7 H81 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 HN61 HN62 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P H1P CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H52 H51 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H11 CONECT C2' 4 C1' C3' H21 H22 CONECT C3' 4 C4' C2' O3' H31 CONECT O3' 2 C3' HO31 CONECT OP3 2 P H3P CONECT H81 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1P 1 OP1 CONECT H52 1 C5' CONECT H51 1 C5' CONECT H4 1 C4' CONECT H11 1 C1' CONECT H21 1 C2' CONECT H22 1 C2' CONECT H31 1 C3' CONECT HO31 1 O3' CONECT H3P 1 OP3 END HET 1AP 38 HETNAM 1AP 2,6-DIAMINOPURINE NUCLEOTIDE FORMUL 1AP C10 H15 N6 O6 P1 RESIDUE 1AR 30 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 CC3 C4 CONECT O3 2 C3 HO3 CONECT CC3 4 C3 HM31 HM32 HM33 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 HM41 HM42 HM43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT HM31 1 CC3 CONECT HM32 1 CC3 CONECT HM33 1 CC3 CONECT H4 1 C4 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 1AR 30 HETNAM 1AR 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO-HEXOP HETNAM 2 1AR YRANOSE FORMUL 1AR C9 H16 O5 RESIDUE 1BA 41 CONECT N1 3 C8 N2 HN1 CONECT C4 3 C5 C17 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C16 CONECT C8 4 N1 C7 H81 H82 CONECT C10 3 C15 C9 C11 CONECT C13 3 C12 O2 C14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C4 C16 H17 CONECT C1 4 C2 H11A H12A H13 CONECT C2 4 C4 C1 C3 H2 CONECT C3 4 C2 H31 H32 H33 CONECT N2 3 N1 C9 HN2 CONECT C9 3 C10 N2 O1 CONECT O1 1 C9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT O2 2 C13 HO2 CONECT C14 3 C13 C15 H14 CONECT C16 3 C7 C17 H16 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT H14 1 C14 CONECT H16 1 C16 END HET 1BA 41 HETNAM 1BA 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE FORMUL 1BA C17 H20 N2 O2 RESIDUE 1BH 67 CONECT C1 4 C21 O1 H11 H12 CONECT C3 3 N1 O1 O2 CONECT O4 1 C7 CONECT O5 2 C9 HO5 CONECT C7 3 O4 C6 N3 CONECT C8 4 C9 N3 C81 H8 CONECT C9 4 O5 C8 CC H9 CONECT C21 3 C1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C41 C5 H4 CONECT C41 4 C4 H411 H412 H413 CONECT C5 3 C4 O3 N2 CONECT O3 1 C5 CONECT N2 3 C5 CD C6 CONECT CD 4 N2 CG HD1 HD2 CONECT C6 4 C7 N2 C61 H6 CONECT C61 4 C6 CG H611 H612 CONECT CG 4 CD C61 HG1 HG2 CONECT N3 3 C7 C8 HN3 CONECT C81 4 C8 C82 H811 H812 CONECT C82 3 C81 C83 C87 CONECT C83 3 C82 C84 H83 CONECT C87 3 C82 C86 H87 CONECT C84 3 C83 C85 H84 CONECT C86 3 C87 C85 H86 CONECT C85 3 C84 C86 H85 CONECT CC 4 C9 HC1 HC2 HC3 CONECT O1 2 C1 C3 CONECT C26 3 C21 C25 H26 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT O2 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT HD1 1 CD CONECT HD2 1 CD CONECT H6 1 C6 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN3 1 N3 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H83 1 C83 CONECT H87 1 C87 CONECT H84 1 C84 CONECT H86 1 C86 CONECT H85 1 C85 CONECT HC1 1 CC CONECT HC2 1 CC CONECT HC3 1 CC CONECT H26 1 C26 CONECT H23 1 C23 CONECT H25 1 C25 END HET 1BH 67 HETNAM 1BH N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL FORMUL 1BH C26 H33 N3 O5 RESIDUE 1BM 61 CONECT O21 2 C17 HO21 CONECT C17 3 O21 C13 C14 CONECT C13 3 C17 C16 H13 CONECT C16 3 C13 C15 H16 CONECT C15 3 C16 C19 C11 CONECT C19 4 C15 H191 H192 H193 CONECT C14 3 C17 C11 H14 CONECT C11 3 C15 C14 N3 CONECT N3 3 C11 C2 HN3 CONECT C2 3 N3 N1 C9 CONECT N1 2 C2 C5 CONECT C9 3 C2 C8 H9 CONECT C8 3 C9 N10 N6 CONECT N10 3 C8 C27 HN10 CONECT C27 4 N10 C30 H271 H272 CONECT C30 4 C27 N34 H301 H302 CONECT N34 3 C30 C36 C35 CONECT C36 4 N34 C42 H361 H362 CONECT C42 4 C36 H421 H422 H423 CONECT C35 4 N34 C38 H351 H352 CONECT C38 4 C35 H381 H382 H383 CONECT N6 2 C8 C5 CONECT C5 3 N1 N6 N7 CONECT N7 3 C5 C49 C50 CONECT C49 3 N7 C54 C53 CONECT C54 3 C49 C58 H54 CONECT C53 3 C49 N51 C55 CONECT N51 2 C53 C50 CONECT C50 3 N7 N51 H50 CONECT C55 3 C53 C56 H55 CONECT C56 3 C55 C58 H56 CONECT C58 3 C54 C56 H58 CONECT HO21 1 O21 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H54 1 C54 CONECT H50 1 C50 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H58 1 C58 END HET 1BM 61 HETNAM 1BM 3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL] HETNAM 2 1BM AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL FORMUL 1BM C24 H29 N7 O1 RESIDUE 1BN 22 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 N2 H2 CONECT N1 3 C1 C3 C4 CONECT C3 3 N1 N2 H3 CONECT N2 2 C2 C3 CONECT C4 4 N1 C5 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C8 H6 CONECT C7 3 C5 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C8 C9 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 1BN 22 HETSYN 1BN 1-BENZYLIMIDAZOLE HETNAM 1BN 1-BENZYL-1H-IMIDAZOLE FORMUL 1BN C10 H10 N2 RESIDUE 1BO 15 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 OH H41 H42 CONECT OH 2 C4 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO 1 OH END HET 1BO 15 HETSYN 1BO BUTAN-1-OL HETNAM 1BO 1-BUTANOL FORMUL 1BO C4 H10 O1 RESIDUE 1BP 12 CONECT BR 1 C1 CONECT C1 4 BR C2 H11 H12 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 H31 H32 H33 CONECT O2 2 C2 HO21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO21 1 O2 END HET 1BP 12 HETNAM 1BP 1-BROMOPROPANE-2-OL FORMUL 1BP C3 H7 Br1 O1 RESIDUE 1BY 29 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N2 H7 CONECT N2 2 C7 C3 CONECT C3 3 C4 N2 N1 CONECT N1 3 C3 C2 HN1 CONECT C2 4 N1 C1 H21 H22 CONECT C1 4 C2 P1 P2 H1 CONECT P1 4 C1 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT P2 4 C1 O4 O5 O6 CONECT O4 2 P2 HO4 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 1BY 29 HETNAM 1BY [2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC AC HETNAM 2 1BY ID) FORMUL 1BY C7 H12 N2 O6 P2 RESIDUE 1C2 49 CONECT O6 2 S1 HO6 CONECT S1 4 O6 O4 O5 N3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N3 3 S1 C15 HN3 CONECT C15 3 N3 C16 C14 CONECT C16 3 C15 C1 H16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C2 CONECT C12 4 C13 N2 H121 H122 CONECT N2 3 C12 C7 C4 CONECT C7 3 N2 O3 O2 CONECT O3 1 C7 CONECT O2 2 C7 C8 CONECT C8 4 O2 C11 C10 C9 CONECT C11 4 C8 H111 H112 H113 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT C4 4 N2 C5 C3 H4 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT C6 4 N1 H61 H62 H63 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C13 C3 C1 CONECT C1 3 C16 C2 H1 CONECT HO6 1 O6 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 END HET 1C2 49 HETNAM 1C2 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI HETNAM 2 1C2 NOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER FORMUL 1C2 C16 H23 N3 O6 S1 RESIDUE 1C5 80 CONECT C1 4 C2 C6 H11 H12A CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 N2 H9 CONECT C10 3 C9 N1 O1 CONECT C11 3 C12 N2 O2 CONECT C12 4 C11 C13 N3 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O3 O4 CONECT C16 3 C17 N3 O5 CONECT C17 4 C16 C18 N4 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O4P CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 C26 N4 O6 CONECT C26 4 C25 H261 H262 H263 CONECT N1 3 C10 HN11 HN12 CONECT N2 3 C9 C11 HN2 CONECT N3 3 C12 C16 HN3 CONECT N4 3 C17 C25 HN4 CONECT O1 1 C10 CONECT O2 1 C11 CONECT O3 1 C15 CONECT O4 2 C15 HO4 CONECT O5 1 C16 CONECT O6 1 C25 CONECT O4P 2 C22 P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT P 4 O4P O1P O2P O3P CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET 1C5 80 HETNAM 1C5 [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYL HETNAM 2 1C5 METHYL]ALANINYL]-AMINE FORMUL 1C5 C26 H39 N4 O10 P1 RESIDUE 1CA 54 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O20 CONECT C21 4 C20 O21 H211 H212 CONECT O3 1 C3 CONECT O20 1 C20 CONECT O21 2 C21 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO 1 O21 END HET 1CA 54 HETSYN 1CA 4-PREGNEN-21-OL-3,20-DIONE; DOC; 21-HYDROXYPROGESTERONE HETNAM 1CA DESOXYCORTICOSTERONE FORMUL 1CA C21 H30 O3 RESIDUE 1CB 17 CONECT C2 4 C1 C3 H21 H22 CONECT C1 4 C2 C4 N2 H1 CONECT C4 4 C1 C5 H41 H42 CONECT C5 4 C4 C3 H51 H52 CONECT C3 4 C2 C5 H31 H32 CONECT N2 3 C1 HN21 HN22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 1CB 17 HETNAM 1CB CYCLOPENTANAMINE FORMUL 1CB C5 H11 N1 RESIDUE 1CD 51 CONECT C1 4 C6 H11A H12 H13A CONECT N2 3 C3 C6 C30 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 O12 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 N2 C5 H6 CONECT C7 3 C8 C9 N10 CONECT C8 3 C7 C11 O12 CONECT C9 3 C7 C13 N14 CONECT N10 2 C7 C15 CONECT C11 3 C8 C16 H11 CONECT O12 2 C4 C8 CONECT C13 3 C9 C16 H13 CONECT N14 3 C9 C17 H14 CONECT C15 3 N10 C17 C18 CONECT C16 3 C11 C13 H16 CONECT C17 3 N14 C15 O19 CONECT C18 3 C15 C20 C21 CONECT O19 1 C17 CONECT C20 3 C18 C22 N23 CONECT C21 3 C18 C24 H21 CONECT C22 3 C20 C25 C26 CONECT N23 3 C20 N27 H23 CONECT C24 3 C21 C26 H24 CONECT C25 3 C22 N27 O29 CONECT C26 3 C22 C24 H26 CONECT N27 3 N23 C25 C28 CONECT C28 4 N27 C30 H281 H282 CONECT O29 1 C25 CONECT C30 4 N2 C28 H301 H302 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H23 1 N23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 END HET 1CD 51 HETSYN 1CD 5H,10H-17,19-(IMINOMETHANO)-4,6:9,12-DIMETHANODIBENZ[B, HETSYN 2 1CD F][1,4,8,9,12]OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7 HETSYN 3 1CD ,8,11,12-TETRAHYDRO-10-METHYL-,(10R,12S) HETNAM 1CD (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYC HETNAM 2 1CD LO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2, HETNAM 3 1CD 4,6,17(25),18,20-HEPTAENE-23,26-DIONE FORMUL 1CD C22 H21 N5 O3 RESIDUE 1CI 19 CONECT C11 3 C10 C6 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 CL C8 CONECT CL 1 C9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 N1 CONECT N1 3 C6 C5 C2 CONECT C5 3 N1 C4 H5 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET 1CI 19 HETNAM 1CI 1-(4-CHLOROPHENYL)-1H-IMIDAZOLE FORMUL 1CI C9 H7 Cl1 N2 RESIDUE 1CM 34 CONECT O23 1 C22 CONECT C22 3 O23 C31 N21 CONECT C31 4 C22 C36 C32 H31 CONECT C36 4 C31 C35 H361 H362 CONECT C35 4 C36 H351 H352 H353 CONECT C33 3 C32 C11 H33 CONECT C32 3 C31 C33 C10 CONECT C41 3 C42 C10 H41 CONECT C42 3 C41 C11 H42 CONECT N21 3 C22 C14 H21 CONECT C14 3 N21 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C11 3 C33 C42 H11 CONECT C16 3 C15 N11 H16 CONECT N11 2 C16 C12 CONECT C12 3 N11 C13 H12 CONECT C10 3 C32 C41 H10 CONECT C13 3 C14 C12 H13 CONECT H31 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H33 1 C33 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H21 1 N21 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H13 1 C13 END HET 1CM 34 HETNAM 1CM (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE FORMUL 1CM C15 H16 N2 O1 RESIDUE 1CN 29 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT N2 2 N3 C1 CONECT N3 2 N2 C2 CONECT S2 2 C1 C2 CONECT C1 3 S1 N2 S2 CONECT C2 3 N3 S2 N4 CONECT N4 3 C2 S3 HN4 CONECT S3 4 N4 O3 O4 C3 CONECT O3 1 S3 CONECT O4 1 S3 CONECT C4 3 C5 C3 H4 CONECT C8 3 C6 C3 H8 CONECT C5 3 C4 C7 F CONECT C7 3 C5 C6 N5 CONECT C6 3 C8 C7 CL CONECT C3 3 S3 C4 C8 CONECT F 1 C5 CONECT CL 1 C6 CONECT N5 3 C7 HN51 HN52 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN4 1 N4 CONECT H4 1 C4 CONECT H8 1 C8 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET 1CN 29 HETNAM 1CN 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1, HETNAM 2 1CN 3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL 1CN C8 H7 Cl1 F1 N5 O4 S3 RESIDUE 1CP 92 CONECT O18 2 C43 H18 CONECT C43 3 O18 O28 C42 CONECT O28 1 C43 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C8 H411 H412 CONECT C8 3 C41 C7 C9 CONECT C7 3 C8 C7A C6 CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT C9 3 C8 C10 N22 CONECT C10 4 C9 C11 H101 H102 CONECT N22 3 C9 C6 H22 CONECT C6 3 C7 N22 C5 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 N21 C3 CONECT N21 3 C4 C1 H21 CONECT C3 3 C4 C31 C2 CONECT C31 4 C3 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 O23 O13 CONECT O23 1 C33 CONECT O13 2 C33 H13 CONECT C2 3 C3 C2A C1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C1 3 N21 C2 C20 CONECT C20 4 C1 C19 H201 H202 CONECT C19 3 C20 N24 C18 CONECT N24 3 C19 C16 H24 CONECT C18 3 C19 C61 C17 CONECT C61 4 C18 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 3 C62 O1R O2R CONECT O1R 2 C63 H1R CONECT O2R 1 C63 CONECT C17 3 C18 C86 C16 CONECT C86 4 C17 H861 H862 H863 CONECT C16 3 N24 C17 C15 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 N23 C13 CONECT N23 3 C14 C11 H23 CONECT C11 3 C10 N23 C12 CONECT C12 3 C11 C81 C13 CONECT C81 4 C12 H811 H812 H813 CONECT C13 3 C14 C12 C91 CONECT C91 4 C13 C92 H911 H912 CONECT C92 4 C91 C53 H921 H922 CONECT C53 3 C92 O2M O1M CONECT O2M 1 C53 CONECT O1M 2 C53 H1M CONECT H18 1 O18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H101 1 C10 CONECT H102 1 C10 CONECT H22 1 N22 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H21 1 N21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H13 1 O13 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H201 1 C20 CONECT H202 1 C20 CONECT H24 1 N24 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H1R 1 O1R CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H23 1 N23 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H1M 1 O1M END HET 1CP 92 HETNAM 1CP COPROPORPHYRIN I FORMUL 1CP C36 H44 N4 O8 RESIDUE 1CS 35 CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT O4' 2 C5' C4' CONECT C4' 3 O4' N5' N3' CONECT N5' 2 C4' C6' CONECT C6' 3 N5' C7' N1' CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT N1' 2 C6' C2' CONECT C2' 3 N1' N10 N3' CONECT N10 3 C2' C9 H10 CONECT C9 3 N10 O9 N8 CONECT O9 1 C9 CONECT N8 3 C9 S7 HN8 CONECT S7 4 N8 O7A O7B C2 CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT C2 3 S7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 CL11 CONECT N3' 2 C4' C2' CONECT CL11 1 C1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H10 1 N10 CONECT HN8 1 N8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 1CS 35 HETNAM 1CS 1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5- HETNAM 2 1CS TRIAZIN-2-YL)UREA FORMUL 1CS C12 H12 Cl1 N5 O4 S1 RESIDUE 1CU 4 CONECT CU 1 O1 CONECT O1 3 CU HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET 1CU 4 HETNAM 1CU COPPER ION, 1 WATER COORDINATED FORMUL 1CU Cu1 H2 O1 2+ RESIDUE 1DA 33 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 C1 CONECT N6 3 C6 HN61 HN62 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1 1 C1 CONECT H2 1 C2 END HET 1DA 33 HETNAM 1DA 1-DEAZA-ADENOSINE FORMUL 1DA C11 H14 N4 O4 RESIDUE 1DB 36 CONECT O3 1 S CONECT S 4 O3 O1 O2 C1 CONECT O1 2 S H1 CONECT O2 1 S CONECT C1 4 S C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 H101 H102 H103 CONECT H1 1 O1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 1DB 36 HETSYN 1DB DECANE-1-SULFONIC ACID HETNAM 1DB 1-DECANE-SULFONIC-ACID FORMUL 1DB C10 H22 O3 S1 RESIDUE 1DG 89 CONECT CAT 3 CAR CBN HAT CONECT CAR 3 CAT NAZ HAR CONECT NAZ 2 CAR CAS CONECT CAS 3 NAZ CAU HAS CONECT CAU 3 CAS CBN HAU CONECT CBN 3 CAT CAU CBK CONECT CBK 3 CBN OAD CBT CONECT OAD 1 CBK CONECT CBT 4 CBK CBL CAO HBT CONECT CBL 3 CBT CAQ CBJ CONECT CAQ 3 CBL NBZ HAQ CONECT CBJ 3 CBL OAC NAA CONECT OAC 1 CBJ CONECT NAA 3 CBJ HAA1 HAA2 CONECT CAO 3 CBT CAP HAO CONECT CAP 3 CAO NBZ HAP CONECT NBZ 3 CAQ CAP C1' CONECT C1' 4 NBZ O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PCC CONECT PCC 4 O5' OAM OAF OBI CONECT OAM 2 PCC HAM CONECT OAF 1 PCC CONECT OBI 2 PCC PCD CONECT PCD 4 OBI OAN OAG OBE CONECT OAN 2 PCD HAN CONECT OAG 1 PCD CONECT OBE 2 PCD CAY CONECT CAY 4 OBE CBV HAY1 HAY2 CONECT CBV 4 CAY OBG CBS HBV CONECT OBG 2 CBV CBY CONECT CBS 4 CBV OAJ CBW HBS CONECT OAJ 2 CBS HAJ CONECT CBW 4 CBS OBH CBY HBW CONECT OBH 2 CBW PCB CONECT PCB 4 OBH OAK OAL OAE CONECT OAK 2 PCB HAK CONECT OAL 2 PCB HAL CONECT OAE 1 PCB CONECT CBY 4 OBG CBW N9 HBY CONECT N9 3 CBY C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HBT 1 CBT CONECT HAQ 1 CAQ CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HAM 1 OAM CONECT HAN 1 OAN CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBV 1 CBV CONECT HBS 1 CBS CONECT HAJ 1 OAJ CONECT HBW 1 CBW CONECT HAK 1 OAK CONECT HAL 1 OAL CONECT HBY 1 CBY CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET 1DG 89 HETNAM 1DG (4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOT HETNAM 2 1DG IDE FORMUL 1DG C27 H33 N8 O18 P3 RESIDUE 1DM 75 CONECT C21 4 C22 N20 H211 H212 CONECT C22 4 C21 O22 H221 H222 CONECT O22 2 C22 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 N20 H241 H242 CONECT N20 3 C21 C24 C20 CONECT C20 4 N20 C19 H201 H202 CONECT C19 4 C20 C30 N18 H19 CONECT C30 4 C19 N19 H301 H302 CONECT N19 3 C30 C25 C28 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 O23 H261 H262 CONECT O23 2 C26 C27 CONECT C27 4 O23 C28 H271 H272 CONECT C28 4 N19 C27 H281 H282 CONECT N18 3 C19 C13 H18 CONECT C13 3 N18 O17 C11 CONECT O17 1 C13 CONECT C11 3 C13 C12 C10 CONECT C12 3 C11 C7 H12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N14 C8 CONECT N14 3 C9 O15 O16 CONECT O15 1 N14 CONECT O16 1 N14 CONECT C8 3 C9 C7 H8 CONECT C7 3 C12 C8 O1 CONECT O1 2 C7 C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H18 1 N18 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 1DM 75 HETNAM 1DM N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NIT HETNAM 2 1DM RO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN HETNAM 3 1DM -2-YLOXY)-BENZAMIDE FORMUL 1DM C24 H36 N4 O11 RESIDUE 1DO 39 CONECT O2S 2 C1 H2S CONECT C1 4 O2S C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT H2S 1 O2S CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 1DO 39 HETNAM 1DO 1-DODECANOL FORMUL 1DO C12 H26 O1 RESIDUE 1EM 81 CONECT O11 1 C11 CONECT C11 3 O11 C12 O41 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O21 1 C21 CONECT C21 3 O21 C22 O42 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT C41 4 O41 C42 H411 H412 CONECT O41 2 C11 C41 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C21 C42 CONECT C43 4 C42 O43 H431 H432 CONECT O43 2 C43 HO43 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HO43 1 O43 END HET 1EM 81 HETNAM 1EM (1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE FORMUL 1EM C26 H50 O5 RESIDUE 1FH 87 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B CG CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C2C 4 C1C CMC C3C H2C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 4 C4C C2C CAC H3C CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CG 3 CHC CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H2C 1 C2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT H3C 1 C3C CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 1FH 87 HETNAM 1FH 12-PHENYLHEME FORMUL 1FH C40 H38 Fe1 N4 O4 2+ RESIDUE 1FL 26 CONECT FAT 1 CAN CONECT CAN 3 FAT CAM CAO CONECT CAM 3 CAN CAF HAM CONECT CAF 3 CAM FAE CAG CONECT FAE 1 CAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAO HAH CONECT CAO 3 CAN CAH CAP CONECT CAP 3 CAO CAI CAQ CONECT CAI 3 CAP CAJ HAI CONECT CAJ 3 CAI CAC CAK CONECT CAC 3 CAJ OAD OAB CONECT OAD 2 CAC HAD CONECT OAB 1 CAC CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAK HAR CONECT CAK 3 CAJ CAR OAL CONECT OAL 2 CAK HAL CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAD 1 OAD CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAL 1 OAL END HET 1FL 26 HETNAM 1FL 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID FORMUL 1FL C13 H8 F2 O3 RESIDUE 1GL 25 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CME CONECT CME 4 O4 HM41 HM42 HM43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 1GL 25 HETNAM 1GL 4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE FORMUL 1GL C7 H14 O4 RESIDUE 1GN 25 CONECT C2 4 C3 C1 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O5 2 C1 C5 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 HO1 CONECT N2 3 C2 HN21 HN22 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 1GN 25 HETNAM 1GN 2-DEOXY-2-AMINOGALACTOSE FORMUL 1GN C6 H13 N1 O5 RESIDUE 1GP 19 CONECT C3 4 C2 O2 H31 H32 CONECT O3 2 C2 HO3 CONECT C2 4 C3 O3 C1 H2 CONECT O2 2 C3 HO2 CONECT C1 4 C2 O1P H11 H12 CONECT O1P 2 C1 P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O4P 2 P HO4P CONECT P 4 O1P O2P O3P O4P CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO3P 1 O3P CONECT HO4P 1 O4P END HET 1GP 19 HETNAM 1GP SN-GLYCEROL-1-PHOSPHATE FORMUL 1GP C3 H9 O6 P1 RESIDUE 1IG 55 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 S1 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT S1 2 C9 C14 CONECT C14 4 S1 C15 C21 C20 CONECT C15 3 C14 N5 O4 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 N6 H171 H172 CONECT N6 3 C17 C13 HN6 CONECT C13 3 N6 C19 O1 CONECT C19 4 C13 H191 H192 H193 CONECT C21 4 C14 H211 H212 H213 CONECT C20 4 C14 H201 H202 H203 CONECT O4 1 C15 CONECT O1 1 C13 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN6 1 N6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 1IG 55 HETNAM 1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHY HETNAM 2 1IG L-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACET HETNAM 3 1IG AMIDE FORMUL 1IG C20 H26 N6 O2 S1 RESIDUE 1IN 96 CONECT C1 4 C2 N1 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O4 2 C23 HO4 CONECT O5 1 C31 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C9 N3 H81 H82 CONECT C9 4 C8 N1 H91 H92 CONECT C10 4 C11 N3 H101 H102 CONECT C11 4 C10 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT C22 4 C30 N4 C23 H22 CONECT C24 4 C23 C25 H241 H242 CONECT C27 4 C26 C28 H271 H272 CONECT C30 4 C22 C25 C29 H30 CONECT C31 3 O5 N1 C26 CONECT C32 3 C33 C28 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 N5 H34 CONECT C35 3 C28 N5 H35 CONECT N1 3 C1 C9 C31 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C7 N2 C5 C6 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT N3 3 C2 C8 C10 CONECT O2 2 C11 HO2 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 H18 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C23 4 O4 C22 C24 H23 CONECT C25 4 C24 C30 H251 H252 CONECT C29 4 C30 H291 H292 H293 CONECT C26 4 C27 C31 H261 H262 CONECT C28 3 C27 C32 C35 CONECT N5 2 C34 C35 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H261 1 C26 CONECT H262 1 C26 END HET 1IN 96 HETSYN 1IN L-738,317 HETNAM 1IN 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL HETNAM 2 1IN )5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZI HETNAM 3 1IN NE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE FORMUL 1IN C35 H51 N5 O5 RESIDUE 1IP 27 CONECT OAG 1 PAP CONECT PAP 4 OAG OAH OAE CAJ CONECT OAH 2 PAP HOAH CONECT OAE 2 PAP HOAE CONECT CAJ 4 PAP CAM HAJ1 HAJ2 CONECT CAM 3 CAJ OAC N CONECT OAC 1 CAM CONECT N 3 CAM CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O1 O CONECT O1 1 C CONECT O 2 C HO CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT HOAH 1 OAH CONECT HOAE 1 OAE CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HN 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 END HET 1IP 27 HETNAM 1IP N~2~-(PHOSPHONOACETYL)-L-ASPARAGINE FORMUL 1IP C6 H11 N2 O7 P1 RESIDUE 1IQ 40 CONECT C5' 3 C6' CA' C4' CONECT C6' 3 C5' C7' N1' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' C9' H8' CONECT C9' 3 C8' CA' H9' CONECT CA' 3 C5' C9' H10' CONECT N1' 2 C6' C2' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' CB' CONECT C2' 3 N1' C3' C2 CONECT CB' 3 C3' OC' OD' CONECT OC' 2 CB' H12' CONECT OD' 1 CB' CONECT N3 2 C2 C4 CONECT C2 3 C2' N3 N1 CONECT N1 3 C2 C5 HN1 CONECT C5 3 N1 C4 O6 CONECT C4 4 N3 C5 C8 C7 CONECT O6 1 C5 CONECT C8 4 C4 C10 C9 H8 CONECT C7 4 C4 H71 H72 H73 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H10' 1 CA' CONECT H4' 1 C4' CONECT H12' 1 OC' CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 1IQ 40 HETSYN 1IQ IMAZAQUIN HETNAM 1IQ 2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2 HETNAM 2 1IQ -YL)QUINOLINE-3-CARBOXYLIC ACID FORMUL 1IQ C17 H17 N3 O3 RESIDUE 1LG 50 CONECT C4 4 C1 C9 H41 H42 CONECT C5 3 C2 S7 N10 CONECT C6 2 C2 N11 CONECT C8 4 C3 C12 H81 H82 CONECT C13 3 N10 C14 O15 CONECT C17 3 C14 C19 CL20 CONECT C22 3 C18 C19 CL26 CONECT C28 4 N23 C30 H281 H282 CONECT C1 3 C4 C2 C3 CONECT C2 3 C5 C6 C1 CONECT C3 3 C8 C1 S7 CONECT S7 2 C5 C3 CONECT C9 4 C4 C12 H91 H92 CONECT N10 3 C5 C13 H10 CONECT N11 1 C6 CONECT C12 4 C8 C9 H121 H122 CONECT C14 3 C13 C17 C16 CONECT O15 1 C13 CONECT C16 3 C14 C18 H16 CONECT C18 3 C22 C16 S21 CONECT C19 3 C17 C22 H19 CONECT CL20 1 C17 CONECT S21 4 C18 N23 O24 O25 CONECT N23 3 C28 S21 C27 CONECT O24 1 S21 CONECT O25 1 S21 CONECT CL26 1 C22 CONECT C27 4 N23 C29 H271 H272 CONECT C29 4 C27 O31 H291 H292 CONECT C30 4 C28 O31 H301 H302 CONECT O31 2 C29 C30 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET 1LG 50 HETNAM 1LG 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHE HETNAM 2 1LG N-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE FORMUL 1LG C20 H19 Cl2 N3 O4 S2 RESIDUE 1LP 20 CONECT O2 1 C1 CONECT C1 3 O2 C2 H1C1 CONECT C2 4 C1 C3 C1' H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C1' 3 C2 C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT H1C1 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' END HET 1LP 20 HETSYN 1LP (2S)-2-PHENYLPROPANAL HETNAM 1LP TRANYLCYPROMINE FORMUL 1LP C9 H10 O1 RESIDUE 1LU 21 CONECT OS 2 CA HOS CONECT CA 4 OS C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT HOS 1 OS CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET 1LU 21 HETSYN 1LU LEUCINE - ESTER MODIFICATION AT N TERMINUS HETNAM 1LU 4-METHYL-PENTANOIC ACID-2-OXYL GROUP FORMUL 1LU C6 H12 O3 RESIDUE 1MA 42 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 4 C5 N6 N1 H6 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H2 1 C2 END HET 1MA 42 HETNAM 1MA 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 1MA C11 H18 N5 O7 P1 RESIDUE 1MC 16 CONECT N3 2 C4 C2 CONECT C4 3 N3 N4 C5 CONECT N1 3 CN1 C2 C6 CONECT CN1 4 N1 H11 H12 H13 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H11 1 CN1 CONECT H12 1 CN1 CONECT H13 1 CN1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 1MC 16 HETNAM 1MC 1-METHYLCYTOSINE FORMUL 1MC C5 H7 N3 O1 RESIDUE 1MG 41 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 1MG 41 HETNAM 1MG 1N-METHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL 1MG C11 H16 N5 O8 P1 RESIDUE 1MM 41 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C11 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT S7 4 C2 N8 O7A O7B CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 N10 O9 CONECT N10 3 C9 C2' H10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' N5' C7' CONECT N5' 2 C6' C4' CONECT C4' 3 N5' N3' O4' CONECT N3' 2 C2' C4' CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT O9 1 C9 CONECT C11 3 C1 O12 O11 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT O11 1 C11 CONECT O4' 2 C4' C5' CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET 1MM 41 HETSYN 1MM METSULFURON METHYL HETNAM 1MM METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMI HETNAM 2 1MM NO]CARBONYL}AMINO)SULFONYL]BENZOATE FORMUL 1MM C14 H15 N5 O6 S1 RESIDUE 1MR 17 CONECT CAA 4 NAG HAA1 HAA2 HAA3 CONECT NAG 3 CAA CAH HNAG CONECT CAH 3 NAG CAE CAF CONECT CAE 3 CAH CAC HAE CONECT CAC 3 CAE CAB HAC CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAH CAD HAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HNAG 1 NAG CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAF 1 CAF END HET 1MR 17 HETNAM 1MR N-METHYLANILINE FORMUL 1MR C7 H9 N1 RESIDUE 1MZ 13 CONECT N1 3 C2 C5 CM1 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 END HET 1MZ 13 HETNAM 1MZ 1-METHYLIMIDAZOLE FORMUL 1MZ C4 H7 N2 1+ RESIDUE 1N1 59 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 S CONECT C3 3 C2 N2 O CONECT N6 3 C20 C17 C18 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C4 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C12 N N4 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N3 N5 CONECT C14 3 C15 N3 N4 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 N5 C17 H161 H162 CONECT C19 4 N5 C18 H191 H192 CONECT C20 4 N6 C21 H201 H202 CONECT C21 4 C20 O1 H211 H212 CONECT N 3 C11 C HN CONECT C 3 N N1 S CONECT N1 2 C1 C CONECT S 2 C2 C CONECT N2 3 C3 C4 HN2 CONECT C4 3 C9 N2 C5 CONECT C5 3 C4 C6 CL CONECT C6 3 C7 C5 H6 CONECT CL 1 C5 CONECT O 1 C3 CONECT N3 2 C13 C14 CONECT N4 2 C11 C14 CONECT N5 3 C13 C16 C19 CONECT C17 4 N6 C16 H171 H172 CONECT C18 4 N6 C19 H181 H182 CONECT O1 2 C21 HO1 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN 1 N CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO1 1 O1 END HET 1N1 59 HETNAM 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PI HETNAM 2 1N1 PERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOL HETNAM 3 1N1 E-5-CARBOXAMIDE FORMUL 1N1 C22 H26 Cl1 N7 O2 S1 RESIDUE 1N8 72 CONECT C22 3 C23 C24 H22 CONECT C23 3 C22 C11 H23 CONECT C11 3 C23 C14 C12 CONECT C14 3 C11 N3 O1 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 C20 C16 CONECT C20 3 C15 C19 N4 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C21 4 C17 F1 F2 F3 CONECT F1 1 C21 CONECT F2 1 C21 CONECT F3 1 C21 CONECT O1 1 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C24 C8 CONECT C24 3 C22 C13 C25 CONECT C25 4 C24 H251 H252 H253 CONECT N4 3 C20 C26 HN4 CONECT C26 3 N4 C27 O2 CONECT C27 4 C26 N6 H271 H272 CONECT N6 3 C27 C28 C29 CONECT C28 4 N6 C30 H281 H282 CONECT C29 4 N6 C5 H291 H292 CONECT C30 4 C28 H301 H302 H303 CONECT C5 4 C29 H51 H52 H53 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 N5 C10 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N2 CONECT C7 3 C3 C8 H7 CONECT C8 3 C13 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 H10 CONECT N2 3 C6 C1 HN2 CONECT C1 4 N2 H11 H12A H13 CONECT O2 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN4 1 N4 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 END HET 1N8 72 HETSYN 1N8 AMINOQUINAZOLINE 36 HETNAM 1N8 N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHEN HETNAM 2 1N8 YL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMID HETNAM 3 1N8 E FORMUL 1N8 C30 H31 F3 N6 O2 RESIDUE 1N9 96 CONECT C13 3 N1 N3 N4 CONECT N1 2 C13 C19 CONECT C19 3 N1 C20 N6 CONECT C20 3 C19 C5 H20 CONECT C5 3 C20 N3 H5 CONECT N3 2 C13 C5 CONECT N4 3 C13 C9 HN4 CONECT C9 3 N4 C18 C24 CONECT N6 3 C19 C10 C12 CONECT C10 3 N6 C11 C14 CONECT C11 3 C10 C17 O4 CONECT C12 3 N6 O1 O2 CONECT C14 3 C10 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O3 CONECT C17 3 C11 C16 H17 CONECT C18 3 C9 C21 H18 CONECT C21 3 C18 C22 O7 CONECT C22 3 C21 C23 O5 CONECT C23 3 C22 C24 O6 CONECT C24 3 C9 C23 H24 CONECT O1 2 C12 C25 CONECT C25 3 O1 C26 C30 CONECT C26 3 C25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 C31 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C26 H321 H322 H323 CONECT O6 2 C23 C33 CONECT C33 4 O6 H331 H332 H333 CONECT O2 1 C12 CONECT O3 2 C16 C37 CONECT O4 2 C11 C36 CONECT C36 4 O4 H361 H362 H363 CONECT C37 4 O3 H371 H372 H373 CONECT O5 2 C22 C7 CONECT C7 4 O5 C8 H71 H72 CONECT C8 4 C7 C35 H81 H82 CONECT C35 4 C8 N5 H351 H352 CONECT O7 2 C21 C34 CONECT C34 4 O7 H341 H342 H343 CONECT C1 4 N2 C6 H11 H12 CONECT N2 3 C1 C3 C2 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C35 C4 C6 CONECT C6 4 C1 N5 H61 H62 CONECT C2 4 N2 H21 H22 H23 CONECT H20 1 C20 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET 1N9 96 HETNAM 1N9 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPER HETNAM 2 1N9 AZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMET HETNAM 3 1N9 HOXYPHENYL)CARBAMATE FORMUL 1N9 C37 H46 N6 O7 RESIDUE 1NA 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT CM 4 O1 HM1 HM2 HM3 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 CM CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 1NA 33 HETSYN 1NA 1NA HETNAM 1NA N-ACETYL-O-METHYL-D-GLUCOSAMINE FORMUL 1NA C9 H17 N1 O6 RESIDUE 1NB 28 CONECT C7 4 C8 C27 C30 H7 CONECT C8 4 C7 C9 C29 H8 CONECT C9 4 C8 C26 H91 H92 CONECT C17 3 C27 C19 H17 CONECT O5 1 C30 CONECT O4 2 C29 HO4 CONECT C26 4 C9 C28 H261 H262 CONECT C29 4 C8 O4 C28 H29 CONECT C27 4 C7 C17 H271 H272 CONECT C28 4 C26 C29 H281 H282 CONECT C19 3 C17 H191 H192 CONECT C30 3 C7 O5 H30 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H17 1 C17 CONECT HO4 1 O4 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H30 1 C30 END HET 1NB 28 HETSYN 1NB GR143783 HETNAM 1NB 2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL FORMUL 1NB C10 H16 O2 RESIDUE 1NH 65 CONECT C4 4 C1 H41 H42 H43 CONECT C1 3 C4 C3 C2 CONECT C3 4 C1 C5 H31 H32 CONECT C5 4 C3 C7 H51 H52 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C8 C9 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 O8 H91 H92 CONECT O8 2 C9 C11 CONECT C11 4 O8 C17 H111 H112 CONECT C17 3 C11 C18 C16 CONECT C18 3 C17 C12 H18 CONECT C12 3 C18 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C16 C15 CONECT C16 3 C17 C14 H16 CONECT C15 3 C14 O9 C19 CONECT O9 1 C15 CONECT C19 3 C15 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C2 3 C1 C10 H2 CONECT C10 4 C2 O3 H101 H102 CONECT O3 2 C10 P2 CONECT P2 4 O3 O7 O1 O2 CONECT O7 1 P2 CONECT O1 2 P2 HO1 CONECT O2 2 P2 P1 CONECT P1 4 O2 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 HO6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET 1NH 65 HETNAM 1NH (2E,6E)-8-[(3-BENZOYLBENZYL)OXY]-3,7-DIMETHYLOCTA-2,6-D HETNAM 2 1NH IENYL TRIHYDROGEN DIPHOSPHATE FORMUL 1NH C24 H30 O9 P2 RESIDUE 1NI 116 CONECT C1 4 C2 H11 H12 H13A CONECT C2 3 C1 O3 N4 CONECT C7 3 C8 C11 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C10 C11 C14 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 H16 CONECT C20 4 C21 N19 C23 H20 CONECT C21 3 C20 N26 O22 CONECT C24 4 C23 H241 H242 H243 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C32 C28 H27 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 H331 H332 CONECT C35 3 C33 O36 N37 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C17 H5 CONECT C6 4 C7 C5 H61 H62 CONECT C17 3 C5 O18 N19 CONECT O18 1 C17 CONECT N19 3 C20 C17 HNJ CONECT O22 1 C21 CONECT C23 4 C20 C24 C25 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C30 C31 C28 H29 CONECT O34 2 C32 HOY CONECT O36 1 C35 CONECT N37 3 C35 C38 HN3 CONECT C38 4 N37 C39 C41 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT C41 3 C38 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 HN' CONECT C44 4 N43 C45 C56 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 C45 C47 C50 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C51 H49 CONECT C50 3 C46 C51 C52 CONECT C51 3 C49 C50 C53 CONECT C52 3 C50 C54 H52 CONECT C53 3 C51 C55 H53 CONECT C54 3 C52 C55 H54 CONECT C55 3 C53 C54 H55 CONECT C56 3 C44 O57 N58 CONECT O57 1 C56 CONECT N58 3 C56 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HNJ 1 N19 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT HOY 1 O34 CONECT HN3 1 N37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HN' 1 N43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN1 1 N58 CONECT HN2 1 N58 END HET 1NI 116 HETSYN 1NI LP-130 HETNAM 1NI 4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)-3 HETNAM 2 1NI -METHYL-BUTYRYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACID HETNAM 3 1NI [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PROP HETNAM 4 1NI YL]-AMIDE FORMUL 1NI C45 H58 N6 O7 RESIDUE 1NT 43 CONECT O2P 2 P HO2P CONECT P 4 O2P O3P O1P O2 CONECT O3P 1 P CONECT O1P 2 P HO1P CONECT O2 2 P C2 CONECT C2 4 O2 C1 O3 CI3 CONECT C1 3 C2 O1 O2' CONECT O1 2 C1 HO1 CONECT O2' 1 C1 CONECT O3 2 C2 HO3 CONECT CI3 4 C2 CA1 HI31 HI32 CONECT CA1 4 CI3 OA1 CA2 HA1 CONECT OA1 2 CA1 HOA1 CONECT CA2 4 CA1 OA2 CA3 HA2 CONECT OA2 2 CA2 HOA2 CONECT CA3 4 CA2 OA3 CA4 HA3 CONECT OA3 2 CA3 HOA3 CONECT CA4 4 CA3 OA4 CA5 HA4 CONECT OA4 2 CA4 HOA4 CONECT CA5 4 CA4 OP4 HA51 HA52 CONECT OP4 2 CA5 PA CONECT PA 4 OP4 OP3 OP1 OP2 CONECT OP3 2 PA HOP3 CONECT OP1 2 PA HOP1 CONECT OP2 1 PA CONECT HO2P 1 O2P CONECT HO1P 1 O1P CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HI31 1 CI3 CONECT HI32 1 CI3 CONECT HA1 1 CA1 CONECT HOA1 1 OA1 CONECT HA2 1 CA2 CONECT HOA2 1 OA2 CONECT HA3 1 CA3 CONECT HOA3 1 OA3 CONECT HA4 1 CA4 CONECT HOA4 1 OA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HOP3 1 OP3 CONECT HOP1 1 OP1 END HET 1NT 43 HETNAM 1NT (2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHO HETNAM 2 1NT NOOXY)OCTANOIC ACID FORMUL 1NT C8 H18 O15 P2 RESIDUE 1P3 25 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C3 4 C2 C20 C4 H3 CONECT C20 4 C3 N1 H201 H202 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT N1 3 C20 C6 C10 CONECT C6 4 C5 N1 H6C1 H6C2 CONECT C7 4 C10 H7C1 H7C2 H7C3 CONECT C10 3 N1 C7 O11 CONECT O11 1 C10 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3 1 C3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET 1P3 25 HETNAM 1P3 (3R)-1-ACETYL-3-METHYLPIPERIDINE FORMUL 1P3 C8 H15 N1 O1 RESIDUE 1PA 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 4 CZ CO HH2 HH3 CONECT CO 3 CH O1 O2 CONECT O1 2 CO HO1 CONECT O2 1 CO CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH2 1 CH CONECT HH3 1 CH CONECT HO1 1 O1 CONECT HXT 1 OXT END HET 1PA 29 HETNAM 1PA PHENYLMETHYLACETIC ACID ALANINE FORMUL 1PA C11 H13 N1 O4 RESIDUE 1PB 32 CONECT CP 3 CO CQ HP CONECT CA 3 CB CG HA CONECT CB 3 CA CC HB CONECT CC 4 CB CD HCC1 HCC2 CONECT CD 4 CC C1 HDC1 HDC2 CONECT CG 3 CA CH CL CONECT CH 3 CG CI HH CONECT CI 3 CH CJ HI CONECT C1 3 CD CN CR CONECT CJ 3 CI CK HJ CONECT CK 3 CJ CL HK CONECT CL 3 CG CK HL CONECT CN 3 C1 CO HN CONECT CO 3 CP CN HO CONECT CQ 3 CP CR HQ CONECT CR 3 C1 CQ HR CONECT HP 1 CP CONECT HA 1 CA CONECT HB 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HH 1 CH CONECT HI 1 CI CONECT HJ 1 CJ CONECT HK 1 CK CONECT HL 1 CL CONECT HN 1 CN CONECT HO 1 CO CONECT HQ 1 CQ CONECT HR 1 CR END HET 1PB 32 HETSYN 1PB [(1E)-4-PHENYLBUT-1-ENYL]BENZENE HETNAM 1PB 1,4-DIPHENYL-2-BUTENE FORMUL 1PB C16 H16 RESIDUE 1PC 43 CONECT CP 4 CO CQ HP1 HP2 CONECT CA 3 CB CF CG CONECT CB 3 CA CC HB CONECT CC 3 CB CD HC CONECT CD 3 CC CE HD CONECT CE 3 CD CF HE CONECT CF 3 CA CE HF CONECT CG 4 CA CH CL NM CONECT CH 4 CG CI HH1 HH2 CONECT CI 4 CH CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CG CK HL1 HL2 CONECT NM 3 CG CN CR CONECT CN 4 NM CO HN1 HN2 CONECT CO 4 CP CN HO1 HO2 CONECT CQ 4 CP CR HQ1 HQ2 CONECT CR 4 NM CQ HR1 HR2 CONECT HP1 1 CP CONECT HP2 1 CP CONECT HB 1 CB CONECT HC 1 CC CONECT HD 1 CD CONECT HE 1 CE CONECT HF 1 CF CONECT HH1 1 CH CONECT HH2 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HN1 1 CN CONECT HN2 1 CN CONECT HO1 1 CO CONECT HO2 1 CO CONECT HQ1 1 CQ CONECT HQ2 1 CQ CONECT HR1 1 CR CONECT HR2 1 CR END HET 1PC 43 HETSYN 1PC PHENCYCLIDINE HETNAM 1PC 1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE FORMUL 1PC C17 H25 N1 RESIDUE 1PE 38 CONECT OH2 2 C12 HO2 CONECT C12 4 OH2 C22 H121 H122 CONECT C22 4 C12 OH3 H221 H222 CONECT OH3 2 C22 C23 CONECT C13 4 C23 OH4 H131 H132 CONECT C23 4 OH3 C13 H231 H232 CONECT OH4 2 C13 C24 CONECT C14 4 C24 OH5 H141 H142 CONECT C24 4 OH4 C14 H241 H242 CONECT OH5 2 C14 C25 CONECT C15 4 C25 OH6 H151 H152 CONECT C25 4 OH5 C15 H251 H252 CONECT OH6 2 C15 C26 CONECT C16 4 C26 OH7 H161 H162 CONECT C26 4 OH6 C16 H261 H262 CONECT OH7 2 C16 HO7 CONECT HO2 1 OH2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO7 1 OH7 END HET 1PE 38 HETSYN 1PE PEG400 HETNAM 1PE PENTAETHYLENE GLYCOL FORMUL 1PE C10 H22 O6 RESIDUE 1PG 41 CONECT C2 4 O1 C3 H21 H22 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C2 C1 CONECT O2 2 C3 C4 CONECT C3 4 C2 O2 H31 H32 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 C4 O3 H51 H52 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 H61 H62 CONECT C7 4 C6 O4 H71 H72 CONECT O4 2 C7 C8 CONECT C8 4 O4 C9 H81 H82 CONECT C9 4 C8 O5 H91 H92 CONECT O5 2 C9 C10 CONECT C10 4 O5 C11 H101 H102 CONECT C11 4 C10 O6 H111 H112 CONECT O6 2 C11 HO6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO6 1 O6 END HET 1PG 41 HETNAM 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-E HETNAM 2 1PG THANOL FORMUL 1PG C11 H24 O6 RESIDUE 1PI 33 CONECT C2 4 C3 C17 C1 H2 CONECT C3 4 C2 NE H31 H32 CONECT N 3 C15 HN1A HN2 CONECT C15 4 N C16 C17 H15 CONECT C16 3 C15 O5 O6 CONECT O5 1 C16 CONECT O6 2 C16 HO6 CONECT C17 4 C2 C15 H171 H172 CONECT CZ 3 NE NH1 NH2 CONECT NE 3 C3 CZ CD CONECT CD 4 NE CG HD1 HD2 CONECT CG 4 CD C1 HG1 HG2 CONECT C1 4 C2 CG H11 H12 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1A 1 N CONECT HN2 1 N CONECT H15 1 C15 CONECT HO6 1 O6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HG1 1 CG CONECT HG2 1 CG CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET 1PI 33 HETNAM 1PI 3-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-L-ALANINE FORMUL 1PI C9 H18 N4 O2 RESIDUE 1PL 39 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C11 C4 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C5 H121 H122 CONECT C5 4 C12 C4 C6 H5 CONECT C4 4 C9 C5 C3 C8 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C14 C15 C1 CONECT C14 4 C2 H141 H142 H143 CONECT C15 4 C2 H151 H152 H153 CONECT C1 4 C2 C8 H11 H12 CONECT C8 4 C4 C1 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 C13 CONECT C13 3 C6 O1 O2 CONECT O1 2 C13 HO1 CONECT O2 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO1 1 O1 END HET 1PL 39 HETNAM 1PL (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octa HETNAM 2 1PL hydrocyclopenta[c]pentalene-4-carboxylic acid FORMUL 1PL C15 H22 O2 RESIDUE 1PM 56 CONECT N3 3 C4 C2 C11 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT C11 3 N3 N12 N16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 N21 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C11 C15 CONECT N21 3 C13 C22 C26 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 C25 C27 CONECT C25 3 N24 C26 H25 CONECT C26 3 N21 C25 C31 CONECT C27 3 N24 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 C30 CONECT C30 4 O29 H301 H302 H303 CONECT C31 4 C26 C32 H311 H312 CONECT C32 3 C31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C36 H35 CONECT C36 4 N34 C41 H361 H362 CONECT C41 3 C36 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 O47 CONECT C45 3 C44 C46 O49 CONECT C46 3 C41 C45 H46 CONECT O47 2 C44 C48 CONECT C48 4 O47 O49 H481 H482 CONECT O49 2 C45 C48 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H35 1 N34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 END HET 1PM 56 HETNAM 1PM N-[(1,3-BENZODIOXOL-5-YL)METHYL]-1-[2-(1H-IMIDAZOL-1-YL HETNAM 2 1PM )PYRIMIDIN-4-YL]- 4-(METHOXYCARBONYL)-PIPERAZINE-2-ACET HETNAM 3 1PM AMIDE FORMUL 1PM C23 H21 N7 O5 RESIDUE 1PN 37 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 H2 CONECT C3 3 C2 N4 C9 CONECT C5 4 S1 C6 N4 H5 CONECT C7 3 O8 C6 N4 CONECT O8 1 C7 CONECT C6 4 C5 C7 C15 H6 CONECT N4 3 C3 C5 C7 CONECT C9 3 C3 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C6 C16 O17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT O17 2 C15 C18 CONECT C18 3 O17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 H201 H202 H203 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 1PN 37 HETNAM 1PN (5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPA HETNAM 2 1PN NE FORMUL 1PN C13 H17 N1 O5 S1 RESIDUE 1PP 51 CONECT O27 2 C17 H27 CONECT C17 4 O27 N18 N16 H17 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 CL25 C21 CONECT CL25 1 C20 CONECT C21 3 C20 CL26 C22 CONECT CL26 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N16 3 C17 C11 H16 CONECT C11 4 N16 C10 N7 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C12 N8 CONECT C12 4 C9 C15 C14 C13 CONECT C15 4 C12 H151 H152 H153 CONECT C14 4 C12 H141 H142 H143 CONECT C13 4 C12 H131 H132 H133 CONECT N8 3 C9 N7 HN8 CONECT N7 3 C11 N8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H27 1 O27 CONECT H17 1 C17 CONECT H18 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H16 1 N16 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN8 1 N8 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 1PP 51 HETNAM 1PP (S)-{[(3R)-5-TERT-BUTYL-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL HETNAM 2 1PP -3-YL]AMINO}[(2,3-DICHLOROPHENYL)AMINO]METHANOL FORMUL 1PP C20 H24 Cl2 N4 O1 RESIDUE 1PR 66 CONECT O9' 2 P7' H9' CONECT O8' 2 P7' H8' CONECT O'1 1 P7' CONECT O6' 2 C5' P7' CONECT C5' 4 O6' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C9 C5 CONECT C9 3 C4 O9 N9 CONECT O9 1 C9 CONECT N9 3 C9 HN91 HN92 CONECT N6 3 C5 C7 HN6 CONECT C5 3 N1 C4 N6 CONECT C7 4 N6 N8 H71 H72 CONECT C1B 4 C2B N8 H'1 H'2 CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B O6B H5A1 H5A2 CONECT N8 3 C7 C1B HN8 CONECT O2B 2 C2B HO2 CONECT O3B 2 C3B HO3 CONECT O4B 2 C4B HO4 CONECT O6B 2 C5B P7B CONECT P7B 4 O6B O'L O8B O9B CONECT O'L 1 P7B CONECT O8B 2 P7B H8B CONECT O9B 2 P7B H9B CONECT P7' 4 O9' O8' O'1 O6' CONECT H9' 1 O9' CONECT H8' 1 O8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H'1 1 C1B CONECT H'2 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT HN8 1 N8 CONECT HO2 1 O2B CONECT HO3 1 O3B CONECT HO4 1 O4B CONECT H8B 1 O8B CONECT H9B 1 O9B END HET 1PR 66 HETNAM 1PR PHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOX HETNAM 2 1PR Y-5-DEOXY-RIBOFURANOSYL)- 3H-IMIDAZOL-4-YLAMINO]-METHYL HETNAM 3 1PR }-AMINO)-2,3,4-TRIHYDROXY-PENTYL] ESTER FORMUL 1PR C15 H29 N5 O15 P2 RESIDUE 1PS 24 CONECT N1 3 C1 C3 C6 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 N1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 4 N1 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S1 H81 H82 CONECT S1 4 C8 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET 1PS 24 HETSYN 1PS 1-(3-SULFOPROPYL) PYRIDINIUM, PPS HETNAM 1PS 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE FORMUL 1PS C8 H11 N1 O3 S1 RESIDUE 1PT 23 CONECT PT 2 N1 N2 CONECT N1 4 PT C1 H11 H12 CONECT N2 4 PT C2 H21 H22 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 N2 C1 C3 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 1PT 23 HETSYN 1PT OXALIPLATIN HETNAM 1PT CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II) FORMUL 1PT C6 H14 N2 Pt1 2+ RESIDUE 1PU 39 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 C6 N5 H2 CONECT C3 3 C1 C7 C8 CONECT C7 3 C3 N5 O13 CONECT C6 4 C2 C12 H61 H62 CONECT C4 3 C1 C9 N10 CONECT N5 3 C2 C7 C11 CONECT C8 3 C3 C14 H8 CONECT C9 3 C4 C14 H9 CONECT N10 3 C4 C15 H10 CONECT C11 4 N5 C12 H111 H112 CONECT C12 4 C6 C11 H121 H122 CONECT O13 1 C7 CONECT C14 3 C8 C9 H14 CONECT C15 3 N10 N16 O17 CONECT N16 3 C15 C18 H16 CONECT O17 1 C15 CONECT C18 3 N16 C19 N20 CONECT C19 3 C18 C21 H19 CONECT N20 2 C18 C22 CONECT C21 3 C19 C23 H21 CONECT C22 3 N20 C23 H22 CONECT C23 3 C21 C22 H23 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 1PU 39 HETSYN 1PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(PYRIDIN- HETSYN 2 1PU 2-YL)UREA HETNAM 1PU 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL- HETNAM 2 1PU 9-YL)-3-PYRIDIN-2-YL-UREA FORMUL 1PU C17 H16 N4 O2 RESIDUE 1PY 20 CONECT O1 1 C CONECT O2 2 C HO2 CONECT O 1 CA CONECT CA 3 O CB C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 O1 O2 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET 1PY 20 HETNAM 1PY 2-OXO-3-PHENYLPROPIONIC ACID FORMUL 1PY C9 H8 O3 RESIDUE 1RB 37 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1' CONECT C2 3 N3 N1 H2 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C7A C6 H7 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO23 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO22 CONECT C1' 4 N1 O4' C2' H1' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO23 1 O3' CONECT H2' 1 C2' CONECT HO22 1 O2' CONECT H1' 1 C1' END HET 1RB 37 HETSYN 1RB ALPHA-RIBAZOLE-5'-PHOSPHATE DERIVATIVE HETNAM 1RB 1-ALPHA-D-RIBOFURANOSYL-BENZIMIAZOLE-5'-PHOSPHATE FORMUL 1RB C12 H15 N2 O7 P1 RESIDUE 1SA 14 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT N2 2 N3 C1 CONECT N3 2 N2 C2 CONECT S2 2 C1 C2 CONECT C1 3 S1 N2 S2 CONECT C2 3 N3 S2 N4 CONECT N4 3 C2 HN41 HN42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 1SA 14 HETNAM 1SA 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL 1SA C2 H4 N4 O2 S2 RESIDUE 1SC 35 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O5' S CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S 2 P HS CONECT HO3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS 1 S END HET 1SC 35 HETNAM 1SC 5'-O-THIOPHOSPHONOCYTIDINE FORMUL 1SC C9 H14 N3 O7 P1 S1 RESIDUE 1SM 41 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C11 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT S7 4 C2 N8 O7A O7B CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 N10 O9 CONECT N10 3 C9 C2' H10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' C5' C7' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' N3' C8' CONECT N3' 2 C2' C4' CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT O9 1 C9 CONECT C11 3 C1 O12 O11 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT O11 1 C11 CONECT C8' 4 C4' H8'1 H8'2 H8'3 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H5' 1 C5' CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET 1SM 41 HETSYN 1SM SULFOMETURON METHYL HETNAM 1SM METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL HETNAM 2 1SM }AMINO)SULFONYL]BENZOATE FORMUL 1SM C15 H16 N4 O5 S1 RESIDUE 1SQ 19 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C6 C10 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 1SQ 19 HETSYN 1SQ 1-AMINO-ISOQUINOLINE HETNAM 1SQ ISOQUINOLIN-1-AMINE FORMUL 1SQ C9 H8 N2 RESIDUE 1ST 60 CONECT C1 3 C2 C23 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C23 CONECT N6 3 C5 C7 C24 CONECT C7 3 N6 C8 C22 CONECT C8 3 C7 N9 C16 CONECT N9 3 C8 C10 C28 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O36 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 3 C8 C15 C17 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 O30 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C17 C20 C22 CONECT C22 3 C7 C21 C23 CONECT C23 3 C1 C5 C22 CONECT C24 4 N6 C25 O29 C35 CONECT C25 4 C24 C26 O33 H25 CONECT C26 4 C25 C27 N31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 N9 C27 O29 H28 CONECT O29 2 C24 C28 CONECT O30 1 C18 CONECT N31 3 C26 C32 HN31 CONECT C32 4 N31 H321 H322 H323 CONECT O33 2 C25 C34 CONECT C34 4 O33 H341 H342 H343 CONECT C35 4 C24 H351 H352 H353 CONECT O36 2 C13 HO36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT HN31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HO36 1 O36 END HET 1ST 60 HETSYN 1ST 3-HYDROXYSTAUROSPORINE HETNAM 1ST (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAM HETNAM 2 1ST INO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZ HETNAM 3 1ST ADIBENZO[B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-IND HETNAM 4 1ST ACEN-14-ONE FORMUL 1ST C28 H24 N4 O4 RESIDUE 1TB 44 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C11 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT C11 3 C1 O12 O11 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT O11 1 C11 CONECT S7 4 C2 N8 O7A O7B CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 O9 N10 CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT O9 1 C9 CONECT N10 3 C9 C2' C10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' N5' C7' CONECT N5' 2 C6' C4' CONECT C4' 3 N5' N3' O4' CONECT N3' 2 C2' C4' CONECT C10 4 N10 H101 H102 H103 CONECT O4' 2 C4' C5' CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET 1TB 44 HETSYN 1TB TRIBENURON METHYL HETNAM 1TB METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)C HETNAM 2 1TB ARBAMOYLSULFAMOYL]BENZOATE FORMUL 1TB C15 H17 N5 O6 S1 RESIDUE 1TP 58 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 4 N3 S1 C15 H2 CONECT S1 2 C2 C5 CONECT C5 4 S1 C4 C5A H5 CONECT C4 4 N3 C5 C4A H4 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 2 P1 HO13 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 H6B1 CONECT O23 2 P2 HO23 CONECT C15 4 C2 O25 C35 C25 CONECT O25 2 C15 H25 CONECT C35 4 C15 H351 H352 H353 CONECT C25 3 C15 O35 O45 CONECT O35 1 C25 CONECT O45 2 C25 H45 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HO13 1 O13 CONECT H6B1 1 O22 CONECT HO23 1 O23 CONECT H25 1 O25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H45 1 O45 END HET 1TP 58 HETNAM 1TP 1-(2-{(2S,4R,5R)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)MET HETNAM 2 1TP HYL]-2-[(1S)-1-CARBOXY-1-HYDROXYETHYL]-4-METHYL-1,3-THI HETNAM 3 1TP AZOLIDIN-5-YL}ETHOXY)-1,1,3,3-TETRAHYDROXY-1LAMBDA~5~-D HETNAM 4 1TP IPHOSPHOX-1-EN-2-IUM 3-OXIDE FORMUL 1TP C15 H26 N4 O10 P2 S1 RESIDUE 1TQ 32 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 O2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 N2 CONECT OXT 2 C HXT CONECT O2 2 CZ2 HO2 CONECT CH3 3 N2 O1 HH3 CONECT N2 3 CH2 CH3 HN2 CONECT O1 1 CH3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT CONECT HO2 1 O2 CONECT HH3 1 CH3 CONECT HN2 1 N2 END HET 1TQ 32 HETNAM 1TQ 6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN FORMUL 1TQ C12 H13 N3 O4 RESIDUE 1TY 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OX1 CE1 CONECT OX1 1 CD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 NX1 CZ CONECT NX1 2 CE2 C1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C3' 3 C2' C4' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' C2 CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' H4' CONECT C2 4 C1' C1 H21 H22 CONECT C1 4 NX1 C2 H11 H12 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HXT 1 OXT END HET 1TY 41 HETNAM 1TY 3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO]CYCLOHE HETNAM 2 1TY XA-1,4-DIEN-1-YL}ALANINE FORMUL 1TY C17 H18 N2 O4 RESIDUE 1UN 85 CONECT C1 4 C2 C6 C10 H1 CONECT C2 4 C1 C3 C9 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N7 3 C8 C10 C18 CONECT C8 4 N7 C9 C11 H8 CONECT C9 4 C2 C8 H91 H92 CONECT C10 4 C1 N7 H101 H102 CONECT C11 3 C8 N12 O17 CONECT N12 3 C11 C13 HNC CONECT C13 4 N12 C14 C15 C16 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 C13 H161 H162 H163 CONECT O17 1 C11 CONECT C18 4 N7 C19 H181 H182 CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 N22 C23 H20 CONECT O21 2 C19 HOL CONECT N22 3 C20 C24 HNM CONECT C23 4 C20 S74 H231 H232 CONECT C24 3 N22 O25 C29 CONECT O25 1 C24 CONECT C29 3 C24 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 O38 CONECT C34 3 C29 C33 C39 CONECT O38 2 C33 HO CONECT C39 4 C34 H391 H392 H393 CONECT S74 2 C23 C77 CONECT C77 3 S74 C78 C82 CONECT C78 3 C77 C79 H78 CONECT C79 3 C78 C80 H79 CONECT C80 3 C79 C81 H80 CONECT C81 3 C80 C82 H81 CONECT C82 3 C77 C81 H82 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNC 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HOL 1 O21 CONECT HNM 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HO 1 O38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H80 1 C80 CONECT H81 1 C81 CONECT H82 1 C82 END HET 1UN 85 HETSYN 1UN NELFINAVIR MESYLATE AG1343 HETNAM 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN HETNAM 2 1UN YL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC HETNAM 3 1UN ACID TERT-BUTYLAMIDE FORMUL 1UN C32 H45 N3 O4 S1 RESIDUE 200 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CL CONECT CL 1 CZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET 200 23 HETNAM 200 4-CHLORO-L-PHENYLALANINE FORMUL 200 C9 H10 Cl1 N1 O2 RESIDUE 201 39 CONECT C4 3 C2 C6 C5 CONECT C2 3 C4 C3 H2 CONECT C3 3 C2 C1 C23 CONECT C1 3 C3 C7 H1 CONECT C7 3 C1 C6 C11 CONECT C6 3 C4 C7 H6 CONECT C23 3 C3 C8 C9 CONECT C8 3 C23 C12 H8 CONECT C12 3 C8 C16 H12 CONECT C16 3 C12 C13 C17 CONECT C13 3 C16 C9 H13 CONECT C9 3 C23 C13 H9 CONECT C17 3 C16 C19 C18 CONECT C19 3 C17 C22 H19 CONECT C22 3 C19 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C18 H20 CONECT C18 3 C17 C20 H18 CONECT C5 3 C4 O1 O2 CONECT C11 3 C7 O3 N1 CONECT O3 1 C11 CONECT N1 3 C11 HN11 HN12 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO1 1 O1 END HET 201 39 HETSYN 201 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLIC AC HETSYN 2 201 ID HETNAM 201 3-AMIDO-5-BIPHENYL-BENZOIC ACID FORMUL 201 C20 H15 N1 O3 RESIDUE 202 5 CONECT BR 3 O1 O2 O3 CONECT O1 2 BR H1 CONECT O2 1 BR CONECT O3 1 BR CONECT H1 1 O1 END HET 202 5 HETNAM 202 BROMIC ACID FORMUL 202 Br1 H1 O3 RESIDUE 203 16 CONECT O19 1 C18 CONECT C18 3 O19 N17 C13 CONECT N17 3 C18 S16 H17 CONECT C13 3 C18 C14 N12 CONECT C14 3 C13 N15 N10 CONECT N15 3 C14 S16 H15 CONECT S16 4 N17 N15 O20 O21 CONECT O20 1 S16 CONECT O21 1 S16 CONECT N10 2 C14 C11 CONECT C11 3 N10 N12 H11 CONECT N12 3 C13 C11 H12 CONECT H17 1 N17 CONECT H15 1 N15 CONECT H11 1 C11 CONECT H12 1 N12 END HET 203 16 HETNAM 203 1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2, HETNAM 2 203 2-DIOXIDE FORMUL 203 C4 H4 N4 O3 S1 RESIDUE 204 22 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 O3 H21 H22 CONECT O3 2 C2 C4 CONECT C4 3 O3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 C12 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 N11 CONECT N10 3 C9 H101 H102 CONECT N11 2 C9 C12 CONECT C12 3 C6 N11 O13 CONECT O13 2 C12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 O13 END HET 204 22 HETNAM 204 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL EST HETNAM 2 204 ER FORMUL 204 C7 H9 N3 O3 RESIDUE 205 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N17 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 C18 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 O17 CONECT C11 3 C10 C12 CL17 CONECT C10 3 C11 C8 C15 CONECT C8 3 C10 O17 N17 CONECT C12 3 C11 C13 H12 CONECT C14 3 C13 C15 H14 CONECT C13 3 C12 C14 H13 CONECT C15 3 C10 C14 CL16 CONECT C18 3 C5 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT O17 2 C3 C8 CONECT N17 2 C2 C8 CONECT CL16 1 C15 CONECT CL17 1 C11 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H19 1 O19 END HET 205 27 HETNAM 205 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACI HETNAM 2 205 D FORMUL 205 C14 H7 Cl2 N1 O3 RESIDUE 207 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 C9 CONECT C9 4 O6 C10 H9C1 H9C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT N2 3 C2 H2N1 H2N2 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT H3 1 C3 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET 207 36 HETNAM 207 1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE FORMUL 207 C13 H18 N4 O1 RESIDUE 208 54 CONECT C30 4 C28 H301 H302 H303 CONECT C28 4 C30 O25 H281 H282 CONECT O25 2 C28 C15 CONECT C15 4 O25 C13 C19 H15 CONECT C13 3 C15 O22 O20 CONECT O22 2 C13 HO22 CONECT O20 1 C13 CONECT C19 4 C15 C18 H191 H192 CONECT C18 3 C19 C21 C17 CONECT C21 3 C18 C14 H21 CONECT C17 3 C18 C11 H17 CONECT C11 3 C17 C12 C8 CONECT C12 3 C11 C10 H12 CONECT C10 3 C12 N4 H10 CONECT C8 3 C11 C14 N4 CONECT C14 3 C21 C8 H14 CONECT N4 3 C10 C8 C9 CONECT C9 4 N4 C3 H91 H92 CONECT C3 3 C9 C7 N2 CONECT C7 3 C3 C26 O5 CONECT C26 4 C7 H261 H262 H263 CONECT O5 2 C7 C1 CONECT N2 2 C3 C1 CONECT C1 3 O5 N2 C6 CONECT C6 3 C1 C16 C24 CONECT C16 3 C6 CL23 C27 CONECT CL23 1 C16 CONECT C27 3 C16 C31 H27 CONECT C31 3 C27 C29 H31 CONECT C29 3 C31 C24 H29 CONECT C24 3 C6 C29 H24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H15 1 C15 CONECT HO22 1 O22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H24 1 C24 END HET 208 54 HETNAM 208 (2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL HETNAM 2 208 ]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID FORMUL 208 C24 H23 Cl1 N2 O4 RESIDUE 209 23 CONECT N1 3 C2 C6 C15 CONECT C2 3 N1 C3 O20 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 N5 N9 CONECT N5 3 C4 C6 C11 CONECT C6 3 N1 N5 O19 CONECT N7 2 C3 C8 CONECT C8 3 N7 N9 N10 CONECT N9 3 C4 C8 HN9 CONECT N10 3 C8 H101 H102 CONECT C11 4 N5 H111 H112 H113 CONECT C15 4 N1 H151 H152 H153 CONECT O19 1 C6 CONECT O20 1 C2 CONECT HN9 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 209 23 HETNAM 209 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE FORMUL 209 C7 H9 N5 O2 RESIDUE 20E 78 CONECT C19 4 C10 H191 H192 H193 CONECT C10 4 C19 C1 C5 C9 CONECT C1 4 C10 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C10 C4 C6 H5 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C10 C8 C11 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C18 C14 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C8 C13 O14 C15 CONECT O14 2 C14 HO14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 O20 C21 C22 CONECT O20 2 C20 HO20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 O25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O25 2 C25 HO25 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO25 1 O25 END HET 20E 78 HETSYN 20E 2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-e HETSYN 2 20E n-6- one HETNAM 20E (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxychol HETNAM 2 20E est-7-en-6-one FORMUL 20E C27 H44 O7 RESIDUE 20S 68 CONECT C4 3 C7 O17 O7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H4 H11 CONECT C12 4 C11 C31 H5 H12 CONECT C1 4 C2 O2 C17 H1 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 C13 O5 H3 CONECT C13 4 C3 O2 C18 O6 CONECT O2 2 C1 C13 CONECT O4 2 C2 HO4 CONECT C17 4 C1 O1 H171 H172 CONECT O1 2 C17 HO1 CONECT C18 4 C13 O3 H181 H182 CONECT O3 2 C18 HO3 CONECT O5 2 C3 HO5 CONECT C21 4 C24 O15 O6 H21 CONECT C24 4 C21 C27 O9 H24 CONECT C27 4 C24 C16 O11 H27 CONECT C16 4 C27 C29 O13 H16 CONECT C29 4 C16 O15 C32 H29 CONECT O9 2 C24 HO9 CONECT O11 2 C27 HO11 CONECT O13 2 C16 HO13 CONECT O15 2 C21 C29 CONECT O6 2 C13 C21 CONECT C32 4 C29 O17 H321 H322 CONECT O17 2 C4 C32 CONECT C31 4 C12 H311 H312 H313 CONECT O7 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H4 1 C11 CONECT H11 1 C11 CONECT H5 1 C12 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO1 1 O1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H16 1 C16 CONECT H29 1 C29 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO13 1 O13 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 20S 68 HETNAM 20S BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D-GLUCOPYRANO HETNAM 2 20S SIDE FORMUL 20S C20 H36 O12 RESIDUE 210 24 CONECT P1 4 O2 O3 O5 C7 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 P1 CONECT C7 4 P1 P8 O14 C16 CONECT P8 4 C7 O9 O10 O12 CONECT O9 1 P8 CONECT O10 2 P8 HO10 CONECT O12 2 P8 HO12 CONECT O14 2 C7 HO14 CONECT C16 4 C7 C19 H161 H162 CONECT C19 4 C16 N22 H191 H192 CONECT N22 3 C19 H221 H222 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 N22 CONECT H222 1 N22 END HET 210 24 HETSYN 210 (3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID HETNAM 210 PAMIDRONATE FORMUL 210 C3 H11 N1 O7 P2 RESIDUE 211 25 CONECT O1 2 C2 HO1 CONECT O2 2 C4 HO2 CONECT C1 4 C2 N1 H11 H12 CONECT C2 4 O1 C1 H21 H22 CONECT O3 2 C6 HO3 CONECT C3 4 C4 N1 H31 H32 CONECT C4 4 O2 C3 H41 H42 CONECT C5 4 C6 N1 H51 H52 CONECT C6 4 O3 C5 H61 H62 CONECT N1 3 C1 C3 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 211 25 HETNAM 211 2,2',2''-NITRILOTRIETHANOL FORMUL 211 C6 H15 N1 O3 RESIDUE 213 76 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C52 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 C32 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C61 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 N31 C32 C35 CONECT N31 3 C30 C43 N47 CONECT C32 4 C21 C30 H321 H322 CONECT C35 4 C11 C30 H351 H352 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N46 CONECT C43 3 N31 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT N46 2 C42 N47 CONECT N47 2 N31 N46 CONECT C52 4 C14 F53 F54 P55 CONECT F53 1 C52 CONECT F54 1 C52 CONECT P55 4 C52 O56 O57 O58 CONECT O56 2 P55 H56 CONECT O57 1 P55 CONECT O58 2 P55 H58 CONECT C61 3 C24 C62 C66 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 P71 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT P71 4 C63 O72 O73 O74 CONECT O72 1 P71 CONECT O73 2 P71 H73 CONECT O74 2 P71 H74 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H56 1 O56 CONECT H58 1 O58 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H73 1 O73 CONECT H74 1 O74 END HET 213 76 HETNAM 213 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO( HETNAM 2 213 PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL- HETNAM 3 213 3-YLPHOSPHONIC ACID FORMUL 213 C34 H29 F2 N3 O6 P2 RESIDUE 214 84 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C52 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 C32 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C68 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 N31 C32 C35 CONECT N31 3 C30 C43 N47 CONECT C32 4 C21 C30 H321 H322 CONECT C35 4 C11 C30 H351 H352 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N46 CONECT C43 3 N31 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT N46 2 C42 N47 CONECT N47 2 N31 N46 CONECT C52 4 C14 F53 F54 P55 CONECT F53 1 C52 CONECT F54 1 C52 CONECT P55 4 C52 O56 O57 O58 CONECT O56 2 P55 H56 CONECT O57 2 P55 H57 CONECT O58 1 P55 CONECT C61 3 C64 C68 H61 CONECT C62 3 C63 C67 H62 CONECT C71 4 C67 H711 H712 H713 CONECT C63 3 C62 C64 H63 CONECT C64 3 C61 C63 C65 CONECT C65 3 C64 N66 C70 CONECT N66 2 C65 C67 CONECT C67 3 C62 C71 N66 CONECT C68 3 C24 C61 C69 CONECT C69 3 C68 C70 H69 CONECT C70 3 C65 C69 P79 CONECT P79 4 C70 O80 O81 O82 CONECT O80 2 P79 H80 CONECT O81 2 P79 H81 CONECT O82 1 P79 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H56 1 O56 CONECT H57 1 O57 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H63 1 C63 CONECT H69 1 C69 CONECT H80 1 O80 CONECT H81 1 O81 END HET 214 84 HETNAM 214 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUOR HETNAM 2 214 O(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-MET HETNAM 3 214 HYLQUINOLIN-8-YLPHOSPHONIC ACID FORMUL 214 C38 H32 F2 N4 O6 P2 RESIDUE 215 61 CONECT C3 3 C8 C2 N4 CONECT C5 3 C6 N4 N1 CONECT C6 3 C5 C21 C17 CONECT C21 3 C6 C20 H21 CONECT C23 4 O22 C24 H231 H232 CONECT C31 4 C32 C30 H311 H312 CONECT C32 3 C31 N33 C28 CONECT O34 2 N33 H34 CONECT N33 2 C32 O34 CONECT C30 4 C31 C29 H301 H302 CONECT C29 3 C30 C9 C28 CONECT C9 3 C29 C8 H9 CONECT C28 3 C32 C29 C10 CONECT C10 3 C28 C11 H10 CONECT C11 3 C10 C8 H11 CONECT C8 3 C3 C9 C11 CONECT C2 3 C3 C7 N1 CONECT C7 3 C2 C16 C12 CONECT C16 3 C7 C15 H16 CONECT C15 3 C16 N14 H15 CONECT N14 2 C15 C13 CONECT C13 3 N14 C12 H13 CONECT C12 3 C7 C13 H12 CONECT N4 2 C3 C5 CONECT N1 3 C5 C2 HN1 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 O22 CONECT C18 3 C19 C17 H18 CONECT C17 3 C6 C18 H17 CONECT O22 2 C23 C19 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C27 C26 CONECT C27 4 N25 H271 H272 H273 CONECT C26 4 N25 H261 H262 H263 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H34 1 O34 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET 215 61 HETNAM 215 (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN HETNAM 2 215 -4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME FORMUL 215 C27 H27 N5 O2 RESIDUE 216 60 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT N2 3 C1 C3 C21 CONECT N7 3 C1 C6 C71 CONECT C1 3 O1 N2 N7 CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 N7 C5 C61 H6 CONECT C21 4 N2 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 H231 H232 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C71 4 N7 C72 H711 H712 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 H731 H732 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H72 1 C72 CONECT H731 1 C73 CONECT H732 1 C73 END HET 216 60 HETSYN 216 XK216 HETNAM 216 [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)- HETNAM 2 216 1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE FORMUL 216 C25 H30 N2 O3 RESIDUE 217 20 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET 217 20 HETNAM 217 (2S)-HEX-5-ENE-1,2-DIOL FORMUL 217 C6 H12 O2 RESIDUE 218 38 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT C2A 3 CM2 N1A N3A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H6A CONECT C5A 3 C6A C7A C4A CONECT C7A 4 C5A N3 H7A1 H7A2 CONECT N3 3 C7A C2 C4 CONECT C2 3 N3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 CM6 C4 CONECT CM6 4 C5 CM7 HM61 HM62 CONECT CM7 4 CM6 OM7 HM71 HM72 CONECT OM7 2 CM7 HOM7 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4A 3 C5A N4A N3A CONECT N4A 3 C4A H4A1 H4A2 CONECT N3A 2 C2A C4A CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6A 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HOM7 1 OM7 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H4A1 1 N4A CONECT H4A2 1 N4A END HET 218 38 HETNAM 218 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXY HETNAM 2 218 ETHYL)-2-METHYLPYRIDINIUM FORMUL 218 C14 H19 N4 O1 1+ RESIDUE 219 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O17 H7 CONECT O8 2 C5 P9 CONECT P9 4 O8 O10 O11 O19 CONECT O10 2 P9 C12 CONECT O11 1 P9 CONECT C12 4 O10 C21 H121 H122 CONECT O17 1 C7 CONECT O19 2 P9 H19 CONECT C21 4 C12 C24 C28 H21 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C21 C27 H281 H282 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H19 1 O19 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 END HET 219 39 HETSYN 219 PAS219 HETNAM 219 CYCLOHEXYLMETHYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE FORMUL 219 C14 H19 O5 P1 RESIDUE 220 39 CONECT O1 1 C1 CONECT C1 3 O1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C15 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O2 H13 CONECT O2 1 C13 CONECT C14 3 C10 O3 H14 CONECT O3 1 C14 CONECT C15 3 C6 O4 H15 CONECT O4 1 C15 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 220 39 HETNAM 220 UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE FORMUL 220 C15 H20 O4 RESIDUE 221 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT C7 4 C2 F18 F19 F20 CONECT C8 4 C6 F21 F22 F23 CONECT N9 3 C4 C10 HN9 CONECT C10 4 N9 C11 S14 H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 3 C11 N13 O15 CONECT N13 3 C12 H131 H132 CONECT S14 2 C10 HS CONECT O15 1 C12 CONECT C16 2 C11 N17 CONECT N17 1 C16 CONECT F18 1 C7 CONECT F19 1 C7 CONECT F20 1 C7 CONECT F21 1 C8 CONECT F22 1 C8 CONECT F23 1 C8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H131 1 N13 CONECT H132 1 N13 CONECT HS 1 S14 CONECT H10 1 C10 END HET 221 32 HETNAM 221 (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYA HETNAM 2 221 NO-3-THIOXOPROPANAMIDE FORMUL 221 C12 H9 F6 N3 O1 S1 RESIDUE 222 56 CONECT C13 3 C14 N11 O18 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N11 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C14 3 C13 C15 H14 CONECT N11 3 C13 C2 N17 CONECT CL1 1 C3 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 N21 CONECT N17 2 N11 C16 CONECT O18 1 C13 CONECT N21 3 C16 C22 C23 CONECT C22 4 N21 C24 H221 H222 CONECT C23 3 N21 C33 C37 CONECT C33 3 C23 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 F42 CONECT C36 3 C35 C37 H36 CONECT C37 3 C23 C36 CL2 CONECT CL2 1 C37 CONECT F42 1 C35 CONECT C24 4 C22 C27 H241 H242 CONECT C27 4 C24 N30 H271 H272 CONECT N30 3 C27 C43 C46 CONECT C43 3 N30 C44 O55 CONECT C44 3 C43 C45 C47 CONECT C45 3 C44 C46 C50 CONECT C46 3 N30 C45 O56 CONECT C47 3 C44 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C45 C49 H50 CONECT O55 1 C43 CONECT O56 1 C46 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 END HET 222 56 HETNAM 222 2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OX HETNAM 2 222 O-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE- HETNAM 3 222 1,3(2H)-DIONE FORMUL 222 C27 H19 Cl2 F1 N4 O3 RESIDUE 223 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 N3 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 C9 N7 H8 CONECT N6 3 C6 HN61 HN62 CONECT N3 2 C2 C4 CONECT C9 3 C4 C8 C10 CONECT N7 3 C5 C8 HN7 CONECT C10 4 C9 N1' H101 H102 CONECT N1' 3 C10 C6' C2' CONECT C6' 4 N1' C4' H6'1 H6'2 CONECT C4' 4 C6' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET 223 36 HETSYN 223 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A HETNAM 223 (3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)MET HETNAM 2 223 HYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL FORMUL 223 C12 H17 N5 O2 RESIDUE 224 37 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C3 C4 CONECT C2 3 C1 N2 H2 CONECT N2 2 C2 C3 CONECT C3 3 N1 N2 H3 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 O1 O2 C8 CONECT O1 2 C5 C7 CONECT O2 2 C5 C6 CONECT C6 4 O2 C7 H61 H62 CONECT C7 4 O1 C6 H71 H72 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C14 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C15 H13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C13 C14 CL CONECT CL 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 224 37 HETSYN 224 2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL HETSYN 2 224 ]-1,3-DIOXOLANE HETNAM 224 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHY HETNAM 2 224 L)-1H-IMIDAZOLE FORMUL 224 C15 H17 Cl1 N2 O2 RESIDUE 225 42 CONECT C15 4 C14 H151 H152 H153 CONECT C14 4 C15 O2 H141 H142 CONECT O2 2 C14 C13 CONECT C13 3 O2 O1 C2 CONECT O1 1 C13 CONECT C2 3 C13 C1 C3 CONECT C1 3 C2 C12 N1 CONECT C12 4 C1 H121 H122 H123 CONECT N1 2 C1 C5 CONECT C5 3 N1 C18 C4 CONECT C18 4 C5 H181 H182 H183 CONECT C4 3 C5 C16 C3 CONECT C16 3 C4 O3 O4 CONECT O3 1 C16 CONECT O4 2 C16 C17 CONECT C17 4 O4 H171 H172 H173 CONECT C3 3 C2 C4 C6 CONECT C6 3 C3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C6 C10 CL2 CONECT CL2 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET 225 42 HETSYN 225 ETHYL METHYL 4-(2,3-DICHLOROPHENYL)-2,6-DIMETHYLPYRIDIN HETSYN 2 225 E-3,5-DICARBOXYLATE HETNAM 225 FELODIPINE FORMUL 225 C18 H17 Cl2 N1 O4 RESIDUE 226 23 CONECT OAB 2 CAM HOAB CONECT CAM 3 OAB CAN CAJ CONECT CAN 3 CAM CAH CAO CONECT CAH 3 CAN CAI HAH CONECT CAI 3 CAH OAC CAF CONECT OAC 2 CAI HOAC CONECT CAF 3 CAI CAK HAF CONECT CAK 3 CAF OAE CAO CONECT OAE 2 CAK HOAE CONECT CAO 3 CAN CAK CAL CONECT CAL 3 CAO OAA CAG CONECT OAA 2 CAL HOAA CONECT CAG 3 CAL CAJ HAG CONECT CAJ 3 CAM CAG OAD CONECT OAD 2 CAJ HOAD CONECT HOAB 1 OAB CONECT HAH 1 CAH CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HOAE 1 OAE CONECT HOAA 1 OAA CONECT HAG 1 CAG CONECT HOAD 1 OAD END HET 226 23 HETNAM 226 naphthalene-1,2,4,5,7-pentol FORMUL 226 C10 H8 O5 RESIDUE 227 63 CONECT C34 4 N33 H341 H342 H343 CONECT C32 4 C30 N33 H321 H322 CONECT C4 3 C9 C1 H4 CONECT C7 3 C13 C3 H7 CONECT C9 3 C4 C13 O14 CONECT C13 3 C7 C9 O17 CONECT C20 3 C16 C15 C24 CONECT C21 4 O17 H211 H212 H213 CONECT N5 3 C10 C11 C2 CONECT C18 4 O14 H181 H182 H183 CONECT C16 4 C20 C11 H161 H162 CONECT O17 2 C13 C21 CONECT C19 3 S22 C23 C15 CONECT O26 1 S22 CONECT S22 4 C19 O26 O27 N25 CONECT O27 1 S22 CONECT N25 3 S22 C30 C29 CONECT C30 4 C32 N25 H301 H302 CONECT N33 3 C34 C32 C31 CONECT C31 4 N33 C29 H311 H312 CONECT C29 4 N25 C31 H291 H292 CONECT C23 3 C19 C28 H23 CONECT C28 3 C23 C24 H28 CONECT C15 3 C20 C19 C10 CONECT C10 4 N5 C15 H101 H102 CONECT C24 3 C20 C28 H24 CONECT C11 4 N5 C16 H111 H112 CONECT C2 3 N5 C1 N6 CONECT C1 3 C4 C2 C3 CONECT N6 2 C2 C12 CONECT C12 3 N6 N8 H12 CONECT N8 2 C12 C3 CONECT C3 3 C7 C1 N8 CONECT O14 2 C9 C18 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H24 1 C24 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 END HET 227 63 HETNAM 227 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3 HETNAM 2 227 ,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE FORMUL 227 C24 H29 N5 O4 S1 RESIDUE 228 55 CONECT C28 3 C27 C23 H28 CONECT C27 3 C28 O31 C26 CONECT O31 2 C27 C30 CONECT C30 4 O31 O29 H301 H302 CONECT O29 2 C30 C26 CONECT C26 3 C27 O29 C25 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 C22 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N20 H211 H212 CONECT N20 3 C21 C18 HN20 CONECT C18 3 N20 O19 C17 CONECT O19 1 C18 CONECT C17 4 C18 C16 N13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 N13 H141 H142 CONECT N13 3 C17 C14 C1 CONECT C1 3 N13 N1 C6 CONECT N1 2 C1 C3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C12 N4 CONECT C12 4 C5 H121 H122 H123 CONECT N4 2 C5 C3 CONECT C3 3 N1 N4 N7 CONECT N7 3 C3 C8 C11 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 NFE H9 CONECT NFE 2 C9 C11 CONECT C11 3 N7 NFE H11 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN20 1 N20 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 END HET 228 55 HETNAM 228 N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-Y HETNAM 2 228 L)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE FORMUL 228 C22 H24 N6 O3 RESIDUE 22B 130 CONECT C1 4 C2 C16 C17 O26 CONECT C2 4 C1 C3 C21 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C18 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C45 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C2 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 O27 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT O26 2 C1 H26 CONECT O27 2 C23 H27 CONECT C38 3 C39 C27 H38 CONECT C39 3 C38 C40 C26 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C50 CONECT C44 3 C43 C45 H44 CONECT C45 3 C15 C44 H45 CONECT C50 4 C43 H501 H502 H503 CONECT C26 4 C39 H261 H262 H263 CONECT C27 3 C38 C28 H1 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 4 C32 C34 C47 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 C46 O1 CONECT C37 4 C36 H371 H372 H373 CONECT C46 4 C36 H461 H462 H463 CONECT O1 2 C36 HO1 CONECT C47 4 C33 C48 C49 O2 CONECT C48 4 C47 H481 H482 H483 CONECT C49 4 C47 H491 H492 H493 CONECT O2 2 C47 HO2 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 O27 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H26 1 O26 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H38 1 C38 CONECT H1 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HO1 1 O1 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT HO2 1 O2 END HET 22B 130 HETNAM 22B BACTERIORUBERIN FORMUL 22B C50 H76 O4 RESIDUE 22M 34 CONECT C1 3 C2 C9 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 N4 N5 CONECT N4 2 C3 HN4 CONECT N5 3 C3 HN51 HN52 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C8 N19 CONECT C8 3 C7 C9 C10 CONECT C9 3 C1 C8 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 N19 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 4 C17 H181 H182 H183 CONECT N19 3 C7 C11 HN19 CONECT H1 1 C1 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN19 1 N19 END HET 22M 34 HETNAM 22M 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE FORMUL 22M C16 H15 N3 RESIDUE 232 113 CONECT C1 3 N2 C17 H1 CONECT N2 3 C1 C3 C19 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C13 H6 CONECT N7 3 C13 C14 H7 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C10 H9 CONECT C11 3 C15 C10 H11 CONECT C12 3 C4 C5 C17 CONECT C13 3 C6 N7 C16 CONECT C14 3 N7 C8 C15 CONECT C15 3 C11 C14 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C1 C12 C16 CONECT C19 4 N2 C20 H191 H192 CONECT C10 3 C9 C11 O10 CONECT O10 2 C10 C18 CONECT C18 4 O10 H181 H182 H183 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 C27 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 N21 C25 H261 H262 CONECT C27 4 C24 C28 H271 H272 CONECT C28 4 C27 CR' H281 H282 CONECT C1' 3 N2' CH' H1' CONECT N2' 3 C1' C3' CJ' CONECT C3' 3 N2' C4' H3' CONECT C4' 3 C3' CC' H4' CONECT C5' 3 C6' CC' H5' CONECT C6' 3 C5' CD' H6' CONECT N7' 3 CD' CE' H7' CONECT C8' 3 C9' CE' H8' CONECT C9' 3 C8' CA' H9' CONECT CB' 3 CF' CA' H11' CONECT CC' 3 C4' C5' CH' CONECT CD' 3 C6' N7' CG' CONECT CE' 3 N7' C8' CF' CONECT CF' 3 CB' CE' CG' CONECT CG' 3 CD' CF' CH' CONECT CH' 3 C1' CC' CG' CONECT CJ' 4 N2' CK' H193 H194 CONECT CA' 3 C9' CB' OA' CONECT OA' 2 CA' CI' CONECT CI' 4 OA' H184 H185 H186 CONECT CK' 4 CJ' NL' H203 H204 CONECT NL' 3 CK' CM' CQ' CONECT CM' 4 NL' CN' H223 H224 CONECT CN' 4 CM' CO' H233 H234 CONECT CO' 4 CN' CP' CR' H24' CONECT CP' 4 CO' CQ' H253 H254 CONECT CQ' 4 NL' CP' H263 H264 CONECT CR' 4 C28 CO' H273 H274 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 N7' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H11' 1 CB' CONECT H193 1 CJ' CONECT H194 1 CJ' CONECT H184 1 CI' CONECT H185 1 CI' CONECT H186 1 CI' CONECT H203 1 CK' CONECT H204 1 CK' CONECT H223 1 CM' CONECT H224 1 CM' CONECT H233 1 CN' CONECT H234 1 CN' CONECT H24' 1 CO' CONECT H253 1 CP' CONECT H254 1 CP' CONECT H263 1 CQ' CONECT H264 1 CQ' CONECT H273 1 CR' CONECT H274 1 CR' END HET 232 113 HETSYN 232 BIS INTERCALATOR D232 HETNAM 232 1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]-E HETNAM 2 232 THYL]-PIPERIDIN-4-YL]-PROPANE FORMUL 232 C49 H56 N6 O2 2+ RESIDUE 233 50 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H9 H10 CONECT O2 2 C2 H6 CONECT O3 2 C3 H7 CONECT O4 2 C4 H8 CONECT O5 2 C1 C5 CONECT O6 2 C6 H11 CONECT N1 3 C1 C7 H12 CONECT O7 1 C7 CONECT C7 3 N1 O7 C8 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 N13 H21 H22 CONECT N13 3 C12 C14 H23 CONECT C14 3 N13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 C17 CONECT C17 4 O16 H24 H25 H26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H6 1 O2 CONECT H7 1 O3 CONECT H8 1 O4 CONECT H11 1 O6 CONECT H12 1 N1 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 N13 CONECT H24 1 C17 CONECT H25 1 C17 CONECT H26 1 C17 END HET 233 50 HETSYN 233 BMSC-0013 HETNAM 233 [5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2 HETNAM 2 233 -YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER FORMUL 233 C14 H26 N2 O8 RESIDUE 234 46 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O12 C15 CONECT O12 2 C7 N13 CONECT N13 2 O12 C14 CONECT C14 3 N13 C15 C16 CONECT C15 3 C7 C14 H15 CONECT C16 3 C14 O1 O2 CONECT O1 2 C16 HO1 CONECT O2 1 C16 CONECT C8 3 C4 C41 H8 CONECT C32 3 C33 C37 O3 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O14 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O4 CONECT O11 1 C38 CONECT O4 2 C38 C39 CONECT C39 4 O4 H391 H392 H393 CONECT O14 2 C36 H14 CONECT O3 2 C32 C40 CONECT C40 4 O3 C41 H401 H402 CONECT C41 3 C8 C40 H41 CONECT F1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H14 1 O14 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 END HET 234 46 HETSYN 234 COMPOUND 9 HETNAM 234 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)- HETNAM 2 234 PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID FORMUL 234 C21 H16 F1 N1 O7 RESIDUE 237 62 CONECT N1 3 C1 C23 HN1 CONECT N3 3 C2 C12 HN3 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C8 4 C9 C11 O3 H8 CONECT C10 4 C1 C9 N2 H10 CONECT C13 3 C26 C14 C18 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C18 H17 CONECT C20 4 S1 H201 H202 H203 CONECT C22 3 C23 C27 H22 CONECT C24 3 C23 C25 F1 CONECT C26 3 C13 C25 C27 CONECT C1 3 N1 C10 O1 CONECT O1 1 C1 CONECT C2 3 N3 C7 C3 CONECT C3 3 C4 C2 H3 CONECT C9 4 C8 C10 H91 H92 CONECT N2 3 C10 C11 C12 CONECT C11 4 C8 N2 H111 H112 CONECT C12 3 N3 N2 O2 CONECT O2 1 C12 CONECT CL1 1 C5 CONECT O3 2 C8 C19 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C13 C17 S1 CONECT S1 4 C20 C18 O4 O5 CONECT C19 4 O3 H191 H192 H193 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C23 3 N1 C22 C24 CONECT C25 3 C24 C26 H25 CONECT C27 3 C22 C26 H27 CONECT F1 1 C24 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H25 1 C25 CONECT H27 1 C27 END HET 237 62 HETNAM 237 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[3-FLUORO-2'-(METHYL HETNAM 2 237 SULFONYL)BIPHENYL-4-YL]-4-METHOXYPYRROLIDINE-1,2-DICARB HETNAM 3 237 OXAMIDE FORMUL 237 C26 H25 Cl1 F1 N3 O5 S1 RESIDUE 239 42 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 H191 H192 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C3 H13 CONECT C3 3 C13 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C23 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 C10 CONECT C10 3 C2 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C23 3 C6 O35 N24 CONECT O35 1 C23 CONECT N24 3 C23 C25 H24 CONECT C25 3 N24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 C37 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT C37 4 C28 N38 H371 H372 CONECT N38 3 C37 H381 H382 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H13 1 C13 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H24 1 N24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 N38 CONECT H382 1 N38 END HET 239 42 HETSYN 239 6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-NAPHTHALENECARB HETSYN 2 239 OXAMIDINE HETNAM 239 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2- HETNAM 2 239 NAPHTHAMIDE FORMUL 239 C19 H18 N4 O1 RESIDUE 23A 16 CONECT C7 3 O8 C1 H7 CONECT O8 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C5 C3 H4 CONECT O3 2 C3 HO3 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT HO3 1 O3 END HET 23A 16 HETNAM 23A 2,3-DIHYDROXYBENZALDEHYDE FORMUL 23A C7 H6 O3 RESIDUE 23D 51 CONECT CAS 3 CAQ CAM HAS CONECT CAQ 3 CAS CL1 CAP CONECT CL1 1 CAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAS CAN N6 CONECT N6 3 CAM C6 HN6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 CAZ C4 CONECT CAZ 4 N9 CBA HAZ1 HAZ2 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 CAG HN2 CONECT CAG 4 N2 CAF CAA HAG CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 4 CAE CAC HAD1 HAD2 CONECT CAC 4 CAD CAA HAC1 HAC2 CONECT CAA 4 CAG CAC NAB HAA CONECT NAB 3 CAA HAB1 HAB2 CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HN2 1 N2 CONECT HAG 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAA 1 CAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET 23D 51 HETNAM 23D N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ET HETNAM 2 23D HYL-9H-PURINE-2,6-DIAMINE FORMUL 23D C19 H24 Cl1 N7 RESIDUE 23F 21 CONECT N 3 CA H H2 CONECT CA 3 N C CB CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT CB 3 CA CG HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HO 1 OXT CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 23F 21 HETSYN 23F DEHYDROPHENYLALANINE HETNAM 23F (2Z)-2-AMINO-3-PHENYLACRYLIC ACID FORMUL 23F C9 H9 N1 O2 RESIDUE 23I 104 CONECT O4 1 C45 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C20 4 S2 H201 H202 H203 CONECT C21 3 N21 O21 C23 CONECT C22 3 C27 O22 N3 CONECT C24 3 C23 C25 H24 CONECT C27 3 C22 C26 C28 CONECT C30 3 C38 O32 N4 CONECT C31 4 C32 C33 N3 H31 CONECT C32 4 C31 C37 O31 H32 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C17 4 C16 C18 N21 H17 CONECT C18 4 C17 H181 H182 H183 CONECT N21 3 C21 C17 HN21 CONECT O21 1 C21 CONECT C23 3 C21 C24 C28 CONECT C25 3 C24 C26 N22 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C23 H28 CONECT N22 3 C25 C29 S2 CONECT C29 4 N22 H291 H292 H293 CONECT S2 4 C20 N22 O23 O24 CONECT O23 1 S2 CONECT O24 1 S2 CONECT O22 1 C22 CONECT N3 3 C22 C31 HN3 CONECT C36 4 C34 H361 H362 H363 CONECT C37 4 C32 C38 H371 H372 CONECT C38 4 C30 C37 C39 H38 CONECT C39 4 C38 H391 H392 H393 CONECT O31 2 C32 HO31 CONECT O32 1 C30 CONECT N4 3 C30 C41 HN4 CONECT C41 4 N4 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 O4 C41 N5 CONECT N5 3 C45 C51 HN5 CONECT C51 4 N5 C53 C52 H51 CONECT C53 4 C51 H531 H532 H533 CONECT C52 4 C51 H521 H522 H523 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN21 1 N21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN3 1 N3 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HO31 1 O31 CONECT HN4 1 N4 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HN5 1 N5 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET 23I 104 HETNAM 23I N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROP HETNAM 2 23I YLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOP HETNAM 3 23I ENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENY HETNAM 4 23I LETHYL]ISOPHTHALAMIDE FORMUL 23I C36 H55 N5 O7 S1 RESIDUE 23M 34 CONECT C1 3 C2 C5 C16 CONECT C2 3 C1 N3 C13 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C6 C10 H11 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C1 C15 H16 CONECT C17 3 C15 N18 N19 CONECT N18 2 C17 HN18 CONECT N19 3 C17 H191 H192 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 END HET 23M 34 HETNAM 23M 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE FORMUL 23M C16 H15 N3 RESIDUE 23S 24 CONECT CD2 3 CE2 CG CZ3 CONECT CE2 3 CD2 NE1 SEL CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT SEL 2 CE2 CZ2 CONECT CZ2 3 SEL CZ3 HZ2 CONECT CZ3 3 CD2 CZ2 HZ3 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE1 1 NE1 CONECT HD1 1 CD1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET 23S 24 HETNAM 23S (S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PYRROL-4-YL)-PROPIONI HETNAM 2 23S C ACID FORMUL 23S C9 H10 N2 O2 Se1 RESIDUE 23T 45 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG HO1G CONECT O2G 1 PG CONECT O3G 2 PG HO3G CONECT HO2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO2B 1 O2B CONECT HO1G 1 O1G CONECT HO3G 1 O3G END HET 23T 45 HETNAM 23T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE FORMUL 23T C10 H17 N2 O13 P3 RESIDUE 240 62 CONECT OAD 2 CAY HOAD CONECT CAY 3 OAD OAF CBJ CONECT OAF 1 CAY CONECT CBJ 4 CAY CAC OAW HBJ CONECT CAC 4 CBJ HAC1 HAC2 HAC3 CONECT OAW 2 CBJ CBF CONECT CBF 3 OAW CAO CBE CONECT CAO 3 CBF CAK HAO CONECT CAK 3 CAO CAJ HAK CONECT CAJ 3 CAK CAN HAJ CONECT CAN 3 CAJ CBE HAN CONECT CBE 3 CBF CAN CAU CONECT CAU 4 CBE CBG HAU1 HAU2 CONECT CBG 3 CAU CBA CBH CONECT CBA 3 CBG CAB NBK CONECT CAB 4 CBA HAB1 HAB2 HAB3 CONECT CBH 3 CBG CAT CBI CONECT CAT 3 CBH CBC HAT CONECT CBC 3 CAT OAX CAR CONECT OAX 2 CBC CBL CONECT CBL 4 OAX FAG FAI FAH CONECT FAG 1 CBL CONECT FAI 1 CBL CONECT FAH 1 CBL CONECT CAR 3 CBC CAS HAR CONECT CAS 3 CAR CBI HAS CONECT CBI 3 CBH CAS NBK CONECT NBK 3 CBA CBI CAZ CONECT CAZ 3 NBK OAE CBD CONECT OAE 1 CAZ CONECT CBD 3 CAZ CAQ CAP CONECT CAQ 3 CBD CAM HAQ CONECT CAM 3 CAQ CBB HAM CONECT CAP 3 CBD CAL HAP CONECT CAL 3 CAP CBB HAL CONECT CBB 3 CAM CAL OAV CONECT OAV 2 CBB CAA CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT HOAD 1 OAD CONECT HBJ 1 CBJ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAL 1 CAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 240 62 HETSYN 240 MRL20 HETNAM 240 (2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROM HETNAM 2 240 ETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID FORMUL 240 C28 H24 F3 N1 O6 RESIDUE 241 62 CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT OAV 2 CAA CBC CONECT CBC 3 OAV CAM CAN CONECT CAM 3 CBC CAO HAM CONECT CAO 3 CAM CBF HAO CONECT CAN 3 CBC CAP HAN CONECT CAP 3 CAN CBF HAP CONECT CBF 3 CAO CAP CAZ CONECT CAZ 3 CBF OAE NBK CONECT OAE 1 CAZ CONECT NBK 3 CAZ CBB CBI CONECT CBB 3 NBK CAB CBG CONECT CAB 4 CBB HAB1 HAB2 HAB3 CONECT CBI 3 NBK CAR CBH CONECT CAR 3 CBI CAQ HAR CONECT CAQ 3 CAR CBE HAQ CONECT CBE 3 CAQ OAX CAT CONECT OAX 2 CBE CBL CONECT CBL 4 OAX FAI FAG FAH CONECT FAI 1 CBL CONECT FAG 1 CBL CONECT FAH 1 CBL CONECT CAT 3 CBE CBH HAT CONECT CBH 3 CBI CAT CBG CONECT CBG 3 CBB CBH CAU CONECT CAU 4 CBG CBA HAU1 HAU2 CONECT CBA 3 CAU CAS CAK CONECT CAS 3 CBA CBD HAS CONECT CAK 3 CBA CAJ HAK CONECT CAJ 3 CAK CAL HAJ CONECT CAL 3 CAJ CBD HAL CONECT CBD 3 CAS CAL OAW CONECT OAW 2 CBD CBJ CONECT CBJ 4 OAW CAC CAY HBJ CONECT CAC 4 CBJ HAC1 HAC2 HAC3 CONECT CAY 3 CBJ OAD OAF CONECT OAD 2 CAY HOAD CONECT OAF 1 CAY CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS 1 CAS CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HBJ 1 CBJ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HOAD 1 OAD END HET 241 62 HETSYN 241 MRL24 HETNAM 241 (2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROM HETNAM 2 241 ETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID FORMUL 241 C28 H24 F3 N1 O6 RESIDUE 242 48 CONECT C4 3 C2 N3 H4 CONECT C2 3 C4 C3 C8 CONECT C3 3 C2 N2 C11 CONECT N2 2 C3 C1 CONECT C1 3 N2 N3 N15 CONECT N3 2 C4 C1 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 C16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C3 C10 H11 CONECT N15 3 C1 H151 H152 CONECT C16 3 C9 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C29 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C25 CONECT C25 4 C21 H251 H252 H253 CONECT C29 3 C18 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 HN31 CONECT C32 3 N31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C5 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C5 4 C34 F3 F1 F2 CONECT F3 1 C5 CONECT F1 1 C5 CONECT F2 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN31 1 N31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 242 48 HETSYN 242 AMINOQUINAZOLINE 1 HETNAM 242 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETH HETNAM 2 242 YL)PHENYL]BENZAMIDE FORMUL 242 C23 H17 F3 N4 O1 RESIDUE 244 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O12 CONECT O9 2 C3 C10 CONECT C10 3 O9 C11 C18 CONECT C11 3 C4 C10 H11 CONECT O12 2 C6 H12 CONECT C13 4 C2 C14 H131 H132 CONECT C14 2 C13 N17 CONECT N17 1 C14 CONECT C18 3 C10 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O28 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O28 2 C21 H28 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H28 1 O28 END HET 244 31 HETNAM 244 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETON HETNAM 2 244 ITRILE FORMUL 244 C16 H11 N1 O3 RESIDUE 24A 61 CONECT C0A 4 C1A H0A1 H0A2 H0A3 CONECT C1A 4 C0A N9A H1A1 H1A2 CONECT N9A 3 C1A C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A CS4 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N6A 3 C6A CR1 H6A CONECT CR1 3 N6A CR2 CR6 CONECT CR2 3 CR1 CR3 HR2 CONECT CR3 3 CR2 CR4 HR3 CONECT CR4 3 CR3 CR5 PA CONECT CR5 3 CR4 CR6 HR5 CONECT CR6 3 CR1 CR5 HR6 CONECT PA 4 CR4 OA1 OA2 CAB CONECT OA1 2 PA HA1 CONECT OA2 1 PA CONECT CAB 4 PA PB HAB1 HAB2 CONECT PB 4 CAB OB1 OB2 OB3 CONECT OB1 2 PB HB1 CONECT OB2 2 PB HB2 CONECT OB3 1 PB CONECT NS1 3 CS1 HS11 HS12 CONECT CS1 4 NS1 CS2 CS6 HS1 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 4 C2A CS3 CS5 HS4 CONECT CS5 4 CS4 CS6 HS51 HS52 CONECT CS6 4 CS1 CS5 HS61 HS62 CONECT H0A1 1 C0A CONECT H0A2 1 C0A CONECT H0A3 1 C0A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR5 1 CR5 CONECT HR6 1 CR6 CONECT HA1 1 OA1 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HB1 1 OB1 CONECT HB2 1 OB2 CONECT HS11 1 NS1 CONECT HS12 1 NS1 CONECT HS1 1 CS1 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS4 1 CS4 CONECT HS51 1 CS5 CONECT HS52 1 CS5 CONECT HS61 1 CS6 CONECT HS62 1 CS6 END HET 24A 61 HETNAM 24A {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMIN HETNAM 2 24A O}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID FORMUL 24A C20 H28 N6 O5 P2 RESIDUE 24B 16 CONECT F2 1 C2 CONECT F4 1 C4 CONECT O1 2 C7 HO1 CONECT C1 3 C2 C6 C7 CONECT C2 3 F2 C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 F4 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O1 C1 H71 H72 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET 24B 16 HETSYN 24B 2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHY HETSYN 2 24B L)BENZENE HETNAM 24B (2,4-DIFLUOROPHENYL)METHANOL FORMUL 24B C7 H6 F2 O1 RESIDUE 24I 37 CONECT O5 1 C14 CONECT C14 3 O5 O6 C13 CONECT O6 2 C14 H6 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C10 H121 H122 CONECT C10 4 C12 C9 C7 H10 CONECT C9 3 C10 O4 O3 CONECT O4 2 C9 H4 CONECT O3 1 C9 CONECT C7 4 C10 P1 H7C1 H7C2 CONECT P1 4 C7 O1 O2 C6 CONECT O1 1 P1 CONECT O2 2 P1 H20 CONECT C6 4 P1 C8 H6C1 H6C2 CONECT C8 3 C6 C5 C4 CONECT C5 3 C8 C3 H5 CONECT C3 3 C5 C1 H3 CONECT C4 3 C8 C2 HA CONECT C2 3 C4 C1 H2 CONECT C1 3 C3 C2 I CONECT I 1 C1 CONECT H6 1 O6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H10 1 C10 CONECT H4 1 O4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H20 1 O2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HA 1 C4 CONECT H2 1 C2 END HET 24I 37 HETNAM 24I (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANE HETNAM 2 24I DIOIC ACID FORMUL 24I C13 H16 I1 O6 P1 RESIDUE 24T 13 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 N CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CM CONECT C5 3 S1 C4 H5 CONECT N 3 C2 HN1 HN2 CONECT CM 4 C4 HM1 HM2 HM3 CONECT H5 1 C5 CONECT HN1 1 N CONECT HN2 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 24T 13 HETNAM 24T 2-AMINO-4-METHYLTHIAZOLE FORMUL 24T C4 H6 N2 S1 RESIDUE 254 57 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C11 C9 CONECT C11 3 C2 C10 H11 CONECT C15 3 C16 C20 C14 CONECT C16 4 C15 C17 C23 C24 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C19 H251 H252 H253 CONECT C26 4 C19 H261 H262 H263 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C22 C12 CONECT C14 3 C15 C13 H14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C13 C21 H22 CONECT C12 3 C7 C13 N1 CONECT N1 2 C12 O3 CONECT O3 2 N1 HO3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO3 1 O3 END HET 254 57 HETSYN 254 SR11254 HETNAM 254 6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO HETNAM 2 254 -NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 254 C26 H27 N1 O3 RESIDUE 255 55 CONECT O25 1 S31 CONECT S31 4 O25 O26 N24 C20 CONECT O26 1 S31 CONECT N24 3 S31 C30 HN24 CONECT C30 4 N24 C01 C02 C03 CONECT C01 4 C30 H011 H012 H013 CONECT C02 4 C30 H021 H022 H023 CONECT C03 4 C30 H031 H032 H033 CONECT C20 3 S31 C13 C12 CONECT C13 3 C20 C11 H13 CONECT C11 3 C13 C17 H11 CONECT C17 3 C11 C10 C18 CONECT C10 3 C17 C12 H10 CONECT C12 3 C20 C10 H12 CONECT C18 3 C17 C15 C16 CONECT C15 3 C18 N22 H15 CONECT N22 2 C15 C28 CONECT C28 3 N22 C14 C29 CONECT C14 3 C28 C06 H14 CONECT C06 3 C14 C09 H06 CONECT C09 3 C06 C27 H09 CONECT C27 3 C09 C29 N23 CONECT C29 3 C28 C27 C16 CONECT C16 3 C18 C29 H16 CONECT N23 3 C27 C19 HN23 CONECT C19 3 N23 N21 C08 CONECT N21 2 C19 C07 CONECT C07 3 N21 C04 H07 CONECT C04 3 C07 C05 H04 CONECT C05 3 C04 C08 H05 CONECT C08 3 C19 C05 H08 CONECT HN24 1 N24 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H033 1 C03 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H16 1 C16 CONECT HN23 1 N23 CONECT H07 1 C07 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H08 1 C08 END HET 255 55 HETNAM 255 N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]be HETNAM 2 255 nzenesulfonamide FORMUL 255 C24 H24 N4 O2 S1 RESIDUE 256 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 S10 H7 CONECT C8 3 C7 O9 O13 CONECT O9 2 C8 H9 CONECT S10 4 C7 O12 O14 O15 CONECT O12 2 S10 H12 CONECT O13 1 C8 CONECT O14 1 S10 CONECT O15 1 S10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 O9 CONECT H12 1 O12 END HET 256 22 HETSYN 256 RU79256 HETNAM 256 PHENYL(SULFO)ACETIC ACID FORMUL 256 C8 H8 O5 S1 RESIDUE 25A 105 CONECT O1P 2 P H1P CONECT P 4 O1P O2P O3P O5' CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' P1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C6 C2 CONECT P1 4 O2' OBP OCP OF' CONECT OBP 2 P1 H11P CONECT OCP 1 P1 CONECT OF' 2 P1 CF' CONECT CF' 4 OF' CE' H151 H152 CONECT CE' 4 CF' OE' CD' H14' CONECT OE' 2 CE' CB' CONECT CB' 4 OE' N19 CC' H11' CONECT N19 3 CB' C18 C14 CONECT C18 3 N19 N17 H18 CONECT N17 2 C18 C15 CONECT C15 3 N17 C14 C16 CONECT C14 3 N19 C15 N13 CONECT N13 2 C14 C12 CONECT C12 3 N13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 C15 N11 N16 CONECT N16 3 C16 H161 H162 CONECT CC' 4 CB' OC' CD' H12' CONECT OC' 2 CC' P2 CONECT CD' 4 CE' CC' OD' H13' CONECT OD' 2 CD' H1 CONECT P2 4 OC' OLP OMP OP' CONECT OLP 2 P2 H21P CONECT OMP 1 P2 CONECT OP' 2 P2 CP' CONECT CP' 4 OP' CO' H251 H252 CONECT CO' 4 CP' OO' CN' H24' CONECT OO' 2 CO' CL' CONECT CL' 4 OO' N29 CM' H21' CONECT N29 3 CL' C28 C24 CONECT C28 3 N29 N27 H28 CONECT N27 2 C28 C25 CONECT C25 3 N27 C24 C26 CONECT C24 3 N29 C25 N23 CONECT N23 2 C24 C22 CONECT C22 3 N23 N21 H22 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 N26 CONECT N26 3 C26 H261 H262 CONECT CM' 4 CL' OM' CN' H22' CONECT OM' 2 CM' H5 CONECT CN' 4 CO' CM' ON' H23' CONECT ON' 2 CN' H4 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 CONECT H11P 1 OBP CONECT H151 1 CF' CONECT H152 1 CF' CONECT H14' 1 CE' CONECT H11' 1 CB' CONECT H18 1 C18 CONECT H12 1 C12 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H12' 1 CC' CONECT H13' 1 CD' CONECT H1 1 OD' CONECT H21P 1 OLP CONECT H251 1 CP' CONECT H252 1 CP' CONECT H24' 1 CO' CONECT H21' 1 CL' CONECT H28 1 C28 CONECT H22 1 C22 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H22' 1 CM' CONECT H5 1 OM' CONECT H23' 1 CN' CONECT H4 1 ON' END HET 25A 105 HETNAM 25A 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADEN HETNAM 2 25A OSINE FORMUL 25A C30 H38 N15 O19 P3 RESIDUE 25T 14 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 N CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 CM CONECT N 3 C2 HN1 HN2 CONECT CM 4 C5 HM1 HM2 HM3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN1 1 N CONECT HN2 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 25T 14 HETNAM 25T 2-AMINO-5-METHYLTHIAZOLE FORMUL 25T C4 H7 N2 S1 1+ RESIDUE 262 20 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O12 H7 CONECT O8 2 C5 P9 CONECT P9 4 O8 O10 O11 O14 CONECT O10 2 P9 H10 CONECT O11 2 P9 H11 CONECT O14 1 P9 CONECT O12 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 O10 CONECT H11 1 O11 END HET 262 20 HETSYN 262 RU78262 HETNAM 262 2-FORMYLPHENYL DIHYDROGEN PHOSPHATE FORMUL 262 C7 H7 O5 P1 RESIDUE 26A 38 CONECT C10 4 N6 H101 H102 H103 CONECT N6 3 C10 C9 C6 CONECT C9 4 N6 H91 H92 H93 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET 26A 38 HETNAM 26A 6N-DIMETHYLADENOSINE FORMUL 26A C12 H17 N5 O4 RESIDUE 26C 25 CONECT O17 1 C15 CONECT C15 3 O17 O16 C6 CONECT O16 2 C15 H16 CONECT C6 3 C15 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C7 3 C3 C12 C8 CONECT C12 3 C7 F2 C11 CONECT F2 1 C12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 F1 CONECT F1 1 C8 CONECT H16 1 O16 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET 26C 25 HETNAM 26C 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID FORMUL 26C C13 H8 F2 O2 RESIDUE 26D 15 CONECT N1 3 C3 HN11 HN12 CONECT C3 3 N1 N3 C5 CONECT N3 2 C3 C2 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 C2 H4 CONECT C2 3 N3 C4 N2 CONECT N2 3 C2 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 26D 15 HETNAM 26D PYRIDINE-2,6-DIAMINE FORMUL 26D C5 H7 N3 RESIDUE 26P 24 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 HOC CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO CONECT HOC 1 O12 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO 1 O72 END HET 26P 24 HETNAM 26P 2-AMINO-6-OXOPIMELIC ACID FORMUL 26P C7 H11 N1 O5 RESIDUE 270 17 CONECT N1 2 C1 C2 CONECT C1 4 N1 N3 N2 H1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N3 CONECT N3 2 C1 C7 CONECT N2 3 C1 H21 H22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H21 1 N2 CONECT H22 1 N2 END HET 270 17 HETSYN 270 ZK-800270 HETNAM 270 2H-BENZOIMIDAZOL-2-YLAMINE FORMUL 270 C7 H7 N3 RESIDUE 272 27 CONECT C1 3 C2 C6 O24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O10 2 C3 N11 CONECT N11 2 O10 C12 CONECT C12 3 C4 N11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O23 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O22 2 C16 H22 CONECT O23 2 C14 H23 CONECT O24 2 C1 H24 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 O22 CONECT H23 1 O23 CONECT H24 1 O24 END HET 272 27 HETNAM 272 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL FORMUL 272 C13 H9 N1 O4 RESIDUE 274 69 CONECT C22 3 O4 C19 N4 CONECT O4 1 C22 CONECT C19 3 C22 C18 C20 CONECT C18 3 C19 C21 C17 CONECT C21 4 C18 H211 H212 H213 CONECT C20 3 C19 C23 N3 CONECT C23 4 C20 H231 H232 H233 CONECT N3 3 C20 C17 H3 CONECT C17 3 C18 N3 C16 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 C12 C15 CONECT C12 3 C14 C9 C13 CONECT C9 3 C12 C8 H9 CONECT C15 3 C14 O3 N2 CONECT O3 1 C15 CONECT N2 3 C15 C13 H2 CONECT C13 3 C12 N2 C11 CONECT C11 3 C13 C10 H11 CONECT C10 3 C11 C8 H10 CONECT C8 3 C9 C10 S1 CONECT S1 4 C8 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C7 C3 CONECT C7 4 N1 H7C1 H7C2 H7C3 CONECT C3 3 N1 C1 C6 CONECT C1 3 C3 C2 H1 CONECT C2 3 C1 CL1 C4 CONECT CL1 1 C2 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C3 C5 H6 CONECT C24 4 C27 N4 H241 H242 CONECT C27 4 C24 N5 H271 H272 CONECT N5 3 C27 C28 C26 CONECT C28 4 N5 H281 H282 H283 CONECT C26 4 N5 C25 H261 H262 CONECT C25 4 C26 N4 H251 H252 CONECT N4 3 C22 C24 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H3 1 N3 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 END HET 274 69 HETSYN 274 MET KINASE INHIBITOR HETNAM 274 (3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4-METHYLPI HETNAM 2 274 PERAZIN-1-YL)CARBONYL]-1H-PYRROL-2-YL}METHYLENE)-N-METH HETNAM 3 274 YL-2-OXOINDOLINE-5-SULFONAMIDE FORMUL 274 C28 H30 Cl1 N5 O4 S1 RESIDUE 276 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O17 CONECT C10 3 C4 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 H131 H132 H133 CONECT O17 2 C6 C18 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N27 CONECT C21 3 C20 C22 N29 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT N27 3 C20 C28 HN27 CONECT C28 3 N27 N29 N32 CONECT N29 2 C21 C28 CONECT N32 3 C28 C33 HN32 CONECT C33 3 N32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C43 CONECT C36 3 C35 C37 CL44 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C43 4 C35 F45 F46 F47 CONECT CL44 1 C36 CONECT F45 1 C43 CONECT F46 1 C43 CONECT F47 1 C43 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 END HET 276 47 HETNAM 276 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-be HETNAM 2 276 nzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide FORMUL 276 C21 H15 Cl1 F3 N5 O2 RESIDUE 277 53 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C15 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 N20 H6 CONECT C15 4 C3 C17 C35 H15 CONECT C17 4 C15 C18 N33 H17 CONECT C18 3 C17 N19 O32 CONECT N19 3 C18 C42 C45 CONECT N20 3 C6 C22 C23 CONECT C22 3 N20 C27 O31 CONECT C23 4 N20 H231 H232 H233 CONECT C27 4 C22 H271 H272 H273 CONECT O31 1 C22 CONECT O32 1 C18 CONECT N33 3 C17 H331 H332 CONECT C35 4 C15 H351 H352 H353 CONECT C42 4 N19 C43 H421 H422 CONECT C43 4 C42 C44 F52 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 N19 C44 H451 H452 CONECT F52 1 C43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 END HET 277 53 HETNAM 277 N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN- HETNAM 2 277 1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMID HETNAM 3 277 E FORMUL 277 C17 H30 F1 N3 O2 RESIDUE 283 37 CONECT C 3 C1 C4 H CONECT C1 3 C C9 H1 CONECT C2 3 C3 C9 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C C3 O CONECT O 2 C4 C5 CONECT C5 4 O C8 H51 H52 CONECT C6 4 C7 H61 H62 H63 CONECT C7 2 C6 C8 CONECT C8 2 C5 C7 CONECT C9 3 C1 C2 S CONECT O1 1 S CONECT O2 1 S CONECT S 4 C9 O1 O2 N CONECT C10 4 N C13 H101 H102 CONECT N 3 S C10 C11 CONECT C11 4 N C12 H111 H112 CONECT C12 4 C11 S1 C13 H12 CONECT S1 2 C12 HS1 CONECT C13 4 C10 C12 H131 H132 CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HS1 1 S1 CONECT H131 1 C13 CONECT H132 1 C13 END HET 283 37 HETNAM 283 (3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDIN HETNAM 2 283 E-3-THIOL FORMUL 283 C14 H17 N1 O3 S2 RESIDUE 288 49 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 N5 C6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT N5 3 C2 C7 HN5 CONECT C6 3 C2 C9 H6 CONECT C7 3 C3 N5 C10 CONECT C8 3 C4 C9 CL11 CONECT C9 3 C6 C8 H9 CONECT C10 3 C7 N12 O13 CONECT CL11 1 C8 CONECT N12 3 C10 C14 H12 CONECT O13 1 C10 CONECT C14 4 N12 C15 H141 H142 CONECT C15 4 C14 N16 O17 H15 CONECT N16 3 C15 C18 C19 CONECT O17 2 C15 H17 CONECT C18 4 N16 C20 C21 H18 CONECT C19 4 N16 C22 H191 H192 CONECT C20 4 C18 C23 H201 H202 CONECT C21 4 C18 C24 H211 H212 CONECT C22 4 C19 O25 H221 H222 CONECT C23 4 C20 C24 H231 H232 CONECT C24 4 C21 C23 H241 H242 CONECT O25 2 C22 H25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H17 1 O17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 END HET 288 49 HETNAM 288 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HY HETNAM 2 288 DROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE FORMUL 288 C18 H24 Cl1 N3 O3 RESIDUE 290 17 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 C61 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 3 C4 C2 HN3 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT C61 4 C6 H61 H61A H61B CONECT N9 3 C4 C8 HN9 CONECT N7 2 C5 C8 CONECT H8 1 C8 CONECT HN3 1 N3 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H61B 1 C61 CONECT HN9 1 N9 END HET 290 17 HETNAM 290 6-methyl-3,9-dihydro-2H-purin-2-one FORMUL 290 C6 H6 N4 O1 RESIDUE 292 39 CONECT C1 4 C2 C3 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C1 C2 C4 H3 CONECT C4 3 C3 C5 N8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 N9 CONECT N7 3 C6 N8 H7 CONECT N8 2 C4 N7 CONECT N9 3 C6 C10 H9 CONECT C10 3 N9 C11 O22 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 C21 H18 CONECT C19 3 C14 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 H21 CONECT O22 1 C10 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 N7 CONECT H9 1 N9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 292 39 HETSYN 292 PNU-292137 INHIBITOR HETNAM 292 N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMI HETNAM 2 292 DE FORMUL 292 C18 H17 N3 O1 RESIDUE 294 48 CONECT C10 4 C5 C9 H10 H10A CONECT C14 3 C15 C19 S11 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C21 3 C22 C26 O20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C24 F28 F29 F30 CONECT O1 2 N2 HO1 CONECT N2 3 O1 C3 HN2 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C10 C3 C6 S11 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 4 C10 O8 H9 H9A CONECT S11 4 C14 C5 O12 O13 CONECT O12 1 S11 CONECT O13 1 S11 CONECT O20 2 C17 C21 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 END HET 294 48 HETNAM 294 N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulf HETNAM 2 294 onyl)tetrahydro-2H-pyran-4-carboxamide FORMUL 294 C19 H18 F3 N1 O6 S1 RESIDUE 297 42 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 HN14 HN1B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT HN1B 1 N14 END HET 297 42 HETNAM 297 dodecane-1,12-diamine FORMUL 297 C12 H28 N2 RESIDUE 298 34 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 N10 H9 H9A CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 H14 H14A H14B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET 298 34 HETNAM 298 N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylid HETNAM 2 298 ene]butane-1,4-diamine FORMUL 298 C12 H20 N2 RESIDUE 299 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 O13 CONECT C6 3 C1 C5 C12 CONECT C7 4 C2 H71 H72 H73 CONECT C11 3 C4 O20 H11 CONECT C12 3 C6 O22 H12 CONECT O13 2 C5 P14 CONECT P14 4 O13 O15 O16 O17 CONECT O15 2 P14 H15 CONECT O16 2 P14 H16 CONECT O17 1 P14 CONECT O20 1 C11 CONECT O22 1 C12 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 O15 CONECT H16 1 O16 END HET 299 25 HETSYN 299 RU78299 HETNAM 299 2,6-DIFORMYL-4-METHYLPHENYL DIHYDROGEN PHOSPHATE FORMUL 299 C9 H9 O6 P1 RESIDUE 2A6 45 CONECT C2 3 N1 N3 N2 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 3 C8 C5 H7 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H7 1 N7 CONECT H2 1 N2 CONECT H18 1 C18 END HET 2A6 45 HETNAM 2A6 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE FORMUL 2A6 C18 H21 N5 O1 RESIDUE 2AA 75 CONECT C13 4 N5 H131 H132 H133 CONECT N5 3 C13 C12 C11 CONECT C12 4 N5 H121 H122 H123 CONECT C11 3 N5 C10 C6' CONECT C10 3 C11 C9' H10 CONECT C9' 3 C10 C8' H9' CONECT C8' 3 C9' C7' H8' CONECT C7' 3 C8' C6' C2' CONECT C6' 3 C11 C7' C5' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C7' C3' S1 CONECT S1 4 C2' O3' O4' N4 CONECT O3' 1 S1 CONECT O4' 1 S1 CONECT N4 3 S1 C1' HN4 CONECT C1' 4 N4 C9 H1'1 H1'2 CONECT C9 4 C1' O2' H91 H92 CONECT O2' 2 C9 P2 CONECT P2 4 O2' O1' O9 O8 CONECT O1' 1 P2 CONECT O9 2 P2 HO9 CONECT O8 2 P2 P1 CONECT P1 4 O8 O7 O6 O5 CONECT O7 1 P1 CONECT O6 2 P1 HO6 CONECT O5 2 P1 C14 CONECT C14 4 O5 C8 H141 H142 CONECT C8 4 C14 O2 C7 H8 CONECT O2 2 C8 C5 CONECT C7 4 C8 O4 C6 H7 CONECT O4 2 C7 HO4 CONECT C6 4 C7 O3 C5 H6 CONECT O3 2 C6 HO3 CONECT C5 4 O2 C6 N3 H5 CONECT N3 3 C5 C4 C1 CONECT C4 3 N3 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C1 CONECT C1 3 N3 N1 O1 CONECT O1 1 C1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H10 1 C10 CONECT H9' 1 C9' CONECT H8' 1 C8' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HN4 1 N4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HO6 1 O6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 2AA 75 HETNAM 2AA 5'-O-{[({[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONY HETNAM 2 2AA L}AMINO)ETHYL]OXY}PHOSPHINATO)OXY]PHOSPHINATO}CYT FORMUL 2AA C23 H31 N5 O13 P2 S1 RESIDUE 2AB 23 CONECT C1 4 C2 N9 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S10 C7 CONECT N9 3 C1 HN91 HN92 CONECT S10 3 C6 O12 O11 CONECT O12 2 S10 H12 CONECT O11 1 S10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H12 1 O12 CONECT H7 1 C7 CONECT H8 1 C8 END HET 2AB 23 HETNAM 2AB 4-(2-AMINOETHYL)BENZENESULFONIC ACID FORMUL 2AB C8 H11 N1 O2 S1 RESIDUE 2AC 18 CONECT N 3 C1 HN1 HN2 CONECT O 2 C2 HO CONECT C1 3 N C2 C6 CONECT C2 3 O C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C8 4 C5 H81 H82 H83 CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 2AC 18 HETNAM 2AC 2-AMINO-P-CRESOL FORMUL 2AC C7 H9 N1 O1 RESIDUE 2AD 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' N H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 C2' HN1 HN2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT HN1 1 N CONECT HN2 1 N END HET 2AD 33 HETNAM 2AD 2'-AMINO-2'-DEOXYADENOSINE FORMUL 2AD C10 H14 N6 O3 RESIDUE 2AF 15 CONECT N 3 C1 HN1 HN2 CONECT O 2 C2 HO CONECT C1 3 N C2 C6 CONECT C2 3 O C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2AF 15 HETNAM 2AF 2-AMINOPHENOL FORMUL 2AF C6 H7 N1 O1 RESIDUE 2AH 95 CONECT C1 4 C2 C24 O36 C41 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 C13 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT C24 4 C1 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O36 2 C1 H36 CONECT C41 4 C1 N42 H411 H412 CONECT N42 3 C41 N43 C44 CONECT N43 3 N42 C45 H43 CONECT C44 4 N42 C78 H441 H442 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 C48 N51 H47 CONECT C48 4 C47 C49 C50 C92 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT N51 3 C47 C54 H51 CONECT C54 3 N51 O55 O56 CONECT O55 1 C54 CONECT O56 2 C54 C91 CONECT C78 3 C44 C79 C82 CONECT C79 3 C78 C80 H79 CONECT C80 3 C79 C81 H80 CONECT C81 3 C80 C83 C96 CONECT C82 3 C78 C83 H82 CONECT C83 3 C81 C82 H83 CONECT C91 4 O56 H911 H912 H913 CONECT C92 4 C48 H921 H922 H923 CONECT C93 3 C94 C98 H93 CONECT C94 3 C93 C95 H94 CONECT C95 3 C94 C96 H95 CONECT C96 3 C81 C95 N97 CONECT N97 2 C96 C98 CONECT C98 3 C93 N97 H98 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H36 1 O36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H47 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H51 1 N51 CONECT H79 1 C79 CONECT H80 1 C80 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H95 1 C95 CONECT H98 1 C98 END HET 2AH 95 HETNAM 2AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN- HETNAM 2 2AH 1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-B HETNAM 3 2AH ENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC HETNAM 4 2AH ACID METHYL ESTER FORMUL 2AH C39 H45 N5 O6 RESIDUE 2AL 15 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 O5 N7 CONECT O5 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 2 C4 C8 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 HN11 HN12 CONECT O2 1 C2 CONECT HN7 1 N7 CONECT HN3 1 N3 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 2AL 15 HETSYN 2AL ALLANTOIN HETNAM 2AL 1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA FORMUL 2AL C4 H4 N4 O3 RESIDUE 2AM 37 CONECT P 4 O1P O2P O3P O2' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 2AM 37 HETNAM 2AM ADENOSINE-2'-MONOPHOSPHATE FORMUL 2AM C10 H14 N5 O7 P1 RESIDUE 2AN 34 CONECT C1 3 C2 N C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT N 3 C1 C11 HN CONECT S 4 C9 O1 O2 O3 CONECT C9 3 C8 S C10 CONECT C10 3 C1 C5 C9 CONECT C11 3 N C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN 1 N CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO3 1 O3 END HET 2AN 34 HETNAM 2AN 1-ANILINO-8-NAPHTHALENE SULFONATE FORMUL 2AN C16 H13 N1 O3 S1 RESIDUE 2AO 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 4 CA OXT HC1 HC2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET 2AO 23 HETNAM 2AO (2S)-2-AMINOHEXAN-1-OL FORMUL 2AO C6 H15 N1 O1 RESIDUE 2AP 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 N CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N 3 C2 HN1A HN2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1A 1 N CONECT HN2 1 N END HET 2AP 14 HETNAM 2AP 2-AMINOPYRIDINE FORMUL 2AP C5 H7 N2 1+ RESIDUE 2AQ 19 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 N11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 N11 CONECT N11 2 C2 C10 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET 2AQ 19 HETSYN 2AQ 2-AMINOQUINOLINE HETNAM 2AQ QUINOLIN-2-AMINE FORMUL 2AQ C9 H8 N2 RESIDUE 2AR 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' CX' C3' H4' CONECT CX' 4 C4' C1' HX'1 HX'2 CONECT C1' 4 CX' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT HX'1 1 CX' CONECT HX'2 1 CX' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2AR 38 HETSYN 2AR [ADENIN-9-YL-3-HYDROXY-CYCLOPENTAN-5-YL]-METHYL-5'-PHOS HETSYN 2 2AR PHATE HETNAM 2AR 2'-DEOXYARISTEROMYCIN-5'-PHOSPHATE FORMUL 2AR C11 H16 N5 O5 P1 RESIDUE 2AS 19 CONECT N 3 CA H HN CONECT CB 4 CG CA CBB HB CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD2 CONECT CA 4 N CB C HA CONECT CBB 4 CB HBB1 HBB2 HBB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN 1 N CONECT HB 1 CB CONECT HOD2 1 OD2 CONECT HA 1 CA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HXT 1 OXT END HET 2AS 19 HETNAM 2AS BETA-METHYL-ASPARTIC ACID FORMUL 2AS C5 H9 N1 O4 RESIDUE 2AT 44 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 3 CB' CD' HC' CONECT CD' 3 CC' HD'1 HD'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC' 1 CC' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET 2AT 44 HETNAM 2AT 2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 2AT C13 H19 N2 O9 P1 RESIDUE 2AU 35 CONECT OP3 1 P CONECT P 4 OP3 OP1 O5' OP2 CONECT OP1 2 P H1P1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' N2' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N2' 3 C2' HA1 H2'' CONECT H1P1 1 OP1 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA1 1 N2' CONECT H2'' 1 N2' CONECT OP2 2 P H2P1 CONECT H2P1 1 OP2 END HET 2AU 35 HETNAM 2AU 2'-AMINOURIDINE FORMUL 2AU C9 H14 N3 O8 P1 RESIDUE 2AZ 66 CONECT C1 4 C4 C6 H11 H12 CONECT C9 4 C11 C4 N38 H9 CONECT C11 3 C9 N12 N22 CONECT C14 3 C15 C21 N13 CONECT C15 3 C14 C16 CL2 CONECT C16 3 C15 C18 H16 CONECT C21 3 C14 N22 O37 CONECT C27 3 C26 C29 H27 CONECT C31 3 C33 C29 H31 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C26 H35 CONECT C4 4 C1 C9 C6 H4 CONECT C6 4 C1 C4 H61A H62 CONECT N12 2 C11 N13 CONECT N13 3 C14 N12 C18 CONECT C18 3 C16 N13 H18 CONECT CL2 1 C15 CONECT N22 3 C11 C21 C23 CONECT C23 4 N22 C26 H231 H232 CONECT C26 3 C27 C35 C23 CONECT C29 3 C27 C31 H29 CONECT O37 1 C21 CONECT N38 3 C9 C39 C51 CONECT C39 4 N38 C42 H391 H392 CONECT C42 4 C39 C45 H421 H422 CONECT C45 4 C42 N48 H451 H452 CONECT N48 3 C45 H481 H482 CONECT C51 3 N38 O52 C53 CONECT O52 1 C51 CONECT C53 3 C51 C54 C61 CONECT C54 3 C53 C56 H54 CONECT C56 3 C54 C58 H56 CONECT C58 3 C56 C59 C63 CONECT C59 3 C58 C61 H59 CONECT C61 3 C53 C59 H61 CONECT C63 4 C58 H631 H632 H633 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H4 1 C4 CONECT H61A 1 C6 CONECT H62 1 C6 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 N48 CONECT H482 1 N48 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H633 1 C63 END HET 2AZ 66 HETNAM 2AZ N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-D HETNAM 2 2AZ IHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)ME HETNAM 3 2AZ THYL]-4-METHYLBENZAMIDE FORMUL 2AZ C28 H30 Cl1 N5 O2 RESIDUE 2BD 46 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C6 C2 CAN CONECT CAN 4 N1 CAL CAO HAN CONECT CAL 3 CAN CAM HAL2 CONECT CAM 3 CAL HAM1 HAM2 CONECT CAO 4 CAN OAP HAO1 HAO2 CONECT OAP 2 CAO HAP CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HAN 1 CAN CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP 1 OAP CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2BD 46 HETNAM 2BD N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO PHO HETNAM 2 2BD SPHORIC ACID FORMUL 2BD C14 H19 N4 O8 P1 RESIDUE 2BF 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 P N H7 CONECT C8 3 C9 C13 C19 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT P 4 C7 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C7 C19 HN CONECT C19 4 C8 N H191 H192 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT H191 1 C19 CONECT H192 1 C19 END HET 2BF 35 HETNAM 2BF ALPHA-BENZYL-AMINOBENZYL-PHOSPHONIC ACID FORMUL 2BF C14 H16 N1 O3 P1 RESIDUE 2BH 26 CONECT NP1 3 C02 HP12 HP11 CONECT C02 4 NP1 C03 C06 H02 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H04 CONECT O05 1 C03 CONECT C06 4 C02 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 B H09 CONECT B 4 C09 O11 O12 O13 CONECT O11 2 B H11 CONECT O12 2 B H12 CONECT O13 2 B H13 CONECT HP12 1 NP1 CONECT HP11 1 NP1 CONECT H02 1 C02 CONECT H04 1 O04 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H13 1 O13 END HET 2BH 26 HETSYN 2BH DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID HETNAM 2BH [(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY)BORAT HETNAM 2 2BH E(1-) FORMUL 2BH C6 H13 B1 N1 O5 1- RESIDUE 2BL 35 CONECT C 3 CA O N CONECT CA 4 C CB CD HA CONECT CB 4 CA CC N HB CONECT CC 3 CB OA OB CONECT CD 4 CA CE HD1 HD2 CONECT CE 4 CD HE1 HE2 HE3 CONECT CF 3 CG1 CG2 S CONECT CG1 3 CF CH1 HG1 CONECT CG2 3 CF CH2 HG2 CONECT CH1 3 CG1 CI HH1 CONECT CH2 3 CG2 CI HH2 CONECT CI 3 CH1 CH2 CJ CONECT CJ 4 CI HJ1 HJ2 HJ3 CONECT O 1 C CONECT OA 1 CC CONECT OB 2 CC HOB CONECT OC 1 S CONECT OD 1 S CONECT S 4 CF OC OD N CONECT N 3 C CB S CONECT HA 1 CA CONECT HB 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HH1 1 CH1 CONECT HH2 1 CH2 CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HJ3 1 CJ CONECT HOB 1 OB END HET 2BL 35 HETNAM 2BL (3S, 4R)-1-TOLUENESULPHONYL-3-ETHYL-AZETIDIN-2-ONE-4-CA HETNAM 2 2BL RBOXYLIC ACID FORMUL 2BL C13 H15 N1 O5 S1 RESIDUE 2BM 5 CONECT C 4 BR1 BR2 H1 H2 CONECT BR1 1 C CONECT BR2 1 C CONECT H1 1 C CONECT H2 1 C END HET 2BM 5 HETNAM 2BM DIBROMOMETHANE FORMUL 2BM C1 H2 Br2 RESIDUE 2BN 27 CONECT C2 4 N3 C7 C8 C11 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 HC41 HC42 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C2 C6 HC71 HC72 CONECT C8 4 C2 C5 C9 C10 CONECT C9 4 C8 HC91 HC92 HC93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT HN3 1 N3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 2BN 27 HETNAM 2BN (1R,4S)-2-AZABORNANE FORMUL 2BN C9 H17 N1 RESIDUE 2BR 13 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O3 2 C16 HO3 CONECT BR1 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO3 1 O3 END HET 2BR 13 HETSYN 2BR BROMOPHENOL HETNAM 2BR 2-BROMOPHENOL FORMUL 2BR C6 H5 Br1 O1 RESIDUE 2BT 49 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' CC' HB'1 HB'2 CONECT CC' 4 CB' CD' HC'1 HC'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT CD' 4 CC' HD'1 HD'2 HD'3 CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT H2' 1 C2' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET 2BT 49 HETSYN 2BT 2'-O-BUTYL-5-METHYLURIDINE HETNAM 2BT 2'-O-BUTYL-THYMIDINE FORMUL 2BT C14 H23 N2 O9 P1 RESIDUE 2BU 51 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 CB1 H6 CONECT CB1 4 N6 CB2 HB12 HB11 CONECT CB2 4 CB1 OH2 CB3 HB2 CONECT OH2 2 CB2 HO2 CONECT CB3 4 CB2 OH3 CB4 HB3 CONECT OH3 2 CB3 HO3 CONECT CB4 4 CB3 OH4 HB41 HB42 CONECT OH4 2 CB4 HO4 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6 1 N6 CONECT HB12 1 CB1 CONECT HB11 1 CB1 CONECT HB2 1 CB2 CONECT HO2 1 OH2 CONECT HB3 1 CB3 CONECT HO3 1 OH3 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HO4 1 OH4 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2BU 51 HETNAM 2BU (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE MO HETNAM 2 2BU NO PHOSPHORIC ACID FORMUL 2BU C14 H22 N5 O9 P1 RESIDUE 2C2 22 CONECT O10 2 C10 HO10 CONECT C10 3 O10 O11 C9 CONECT O11 1 C10 CONECT C9 4 C10 O8 O2 C8 CONECT O8 2 C9 HO8 CONECT O2 2 C9 C2 CONECT C2 3 O2 C1 C3 CONECT C1 3 C2 C7 C6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO10 1 O10 CONECT HO8 1 O8 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2C2 22 HETNAM 2C2 (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID FORMUL 2C2 C10 H8 O4 RESIDUE 2C5 50 CONECT O2 2 C38 C1 CONECT C38 4 O2 C40 C12 HC38 CONECT C40 3 C38 C43 C47 CONECT C43 3 C40 C44 HC43 CONECT C44 3 C43 C45 HC44 CONECT C45 3 C44 C46 C65 CONECT C46 3 C45 C47 HC46 CONECT C47 3 C40 C46 HC47 CONECT C52 3 C53 C2 HC52 CONECT C53 3 C52 CL1 C7 CONECT CL1 1 C53 CONECT C65 2 C45 N1 CONECT C7 3 C53 C3 HC7 CONECT N1 1 C65 CONECT C2 3 C52 C4 HC2 CONECT C3 3 C7 C4 C13 CONECT C4 3 C2 C3 HC4 CONECT C1 4 O2 C11 HC11 HC12 CONECT N3 2 C10 C5 CONECT C10 3 N3 C12 HC10 CONECT C12 3 C38 C10 N4 CONECT N4 3 C12 C5 C15 CONECT C5 3 N3 N4 HC5 CONECT C15 4 N4 H151 H152 H153 CONECT N2 2 C11 C6 CONECT C11 3 C1 N2 C13 CONECT C13 3 C3 C11 C14 CONECT C14 3 C13 C17 HC14 CONECT C17 3 C14 C6 C9 CONECT C6 3 N2 C17 CL2 CONECT C9 2 C17 N5 CONECT N5 1 C9 CONECT CL2 1 C6 CONECT HC38 1 C38 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT HC46 1 C46 CONECT HC47 1 C47 CONECT HC52 1 C52 CONECT HC7 1 C7 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC10 1 C10 CONECT HC5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HC14 1 C14 END HET 2C5 50 HETNAM 2C5 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-MET HETNAM 2 2C5 HYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE FORMUL 2C5 C25 H17 Cl2 N5 O1 RESIDUE 2CA 67 CONECT S1 4 O1 O2 C23 N05 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O4 1 C8 CONECT O5 1 C14 CONECT O6 2 C15 C21 CONECT N2 3 C8 C01 HN2 CONECT N3 3 C9 C14 HN3 CONECT N4 2 C23 C27 CONECT C8 3 O4 N2 C9 CONECT C9 4 N3 C8 C10 HC9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 3 O5 N3 C15 CONECT C15 3 O6 C14 C16 CONECT C16 3 C15 C22 H16 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 O6 C20 C22 CONECT C22 3 C16 C17 C21 CONECT C23 3 S1 N4 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N4 C26 H27 CONECT C01 4 N2 C02 C07 H01 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 N05 H041 H042 CONECT N05 3 S1 C04 C06 CONECT C06 4 N05 C07 H061 H062 CONECT O08 1 C07 CONECT C07 3 C01 C06 O08 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H01 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H061 1 C06 CONECT H062 1 C06 END HET 2CA 67 HETNAM 2CA BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-( HETNAM 2 2CA PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE FORMUL 2CA C26 H30 N4 O6 S1 RESIDUE 2CE 68 CONECT C1 3 C2 C6 CL7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C1 CONECT S8 2 C4 C9 CONECT C9 4 S8 C10 H9C1 H9C2 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C25 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C18 C22 H21 CONECT C22 3 N21 N23 N24 CONECT N23 2 C22 H23 CONECT N24 3 C22 H241 H242 CONECT C25 3 C13 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H27 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 4 C31 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 H341 H342 CONECT C35 3 C34 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 H371 H372 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 N21 CONECT H23 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 N37 CONECT H372 1 N37 END HET 2CE 68 HETNAM 2CE N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO- HETNAM 2 2CE PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PRO HETNAM 3 2CE PIONAMIDE FORMUL 2CE C24 H31 Cl1 N6 O5 S1 RESIDUE 2CG 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 CG2 HG1 CONECT CD1 3 CG1 O11 O12 CONECT O11 1 CD1 CONECT O12 2 CD1 HO12 CONECT CG2 4 CB CG1 CD2 HG2 CONECT CD2 3 CG2 O21 O22 CONECT O21 2 CD2 HO21 CONECT O22 1 CD2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HOXT 1 OXT CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HO12 1 O12 CONECT HG2 1 CG2 CONECT HO21 1 O21 END HET 2CG 23 HETSYN 2CG (2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine, DCG HETSYN 2 2CG IV HETNAM 2CG (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-di HETNAM 2 2CG carboxylic acid FORMUL 2CG C7 H9 N1 O6 RESIDUE 2CH 13 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL8 CONECT O 2 C1 H CONECT CL8 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H 1 O END HET 2CH 13 HETNAM 2CH 2-CHLOROPHENOL FORMUL 2CH C6 H5 Cl1 O1 RESIDUE 2CL 18 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL2 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O1 O2 CONECT CL1 1 C2 CONECT CL2 1 C6 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 END HET 2CL 18 HETNAM 2CL (2,6-DICHLOROPHENYL)ACETIC ACID FORMUL 2CL C8 H6 Cl2 O2 RESIDUE 2CM 17 CONECT C1 3 C2 C3 N4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 CL8 CONECT N4 3 C1 HN41 HN42 CONECT C5 3 C2 C9 HC5 CONECT C6 4 C2 HC61 HC62 HC63 CONECT C7 3 C3 C9 HC7 CONECT CL8 1 C3 CONECT C9 3 C5 C7 HC9 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 END HET 2CM 17 HETNAM 2CM 2-CHLORO-6-METHYL-ANILINE FORMUL 2CM C7 H8 Cl1 N1 RESIDUE 2CP 96 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HB1 HB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT S 2 CP1 CS1 CONECT CS1 4 S CS2 HS11 HS12 CONECT CS2 4 CS1 CS3 CS4 HS2 CONECT CS3 4 CS2 HS31 HS32 HS33 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 HOS5 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HB1 1 CPB CONECT HB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HOP3 1 OP3 CONECT HN2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HN1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS2 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS33 1 CS3 CONECT HOS5 1 OS5 END HET 2CP 96 HETNAM 2CP 2-CARBOXYPROPYL-COENZYME A FORMUL 2CP C25 H42 N7 O18 P3 S1 RESIDUE 2CS 76 CONECT C1 4 C2 H11 H12A H13A CONECT C2 4 C1 C3 C7 C6 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C7 4 C2 C8 H71 H72 CONECT C8 3 C7 C36 N9 CONECT C10 4 C11 N9 H101 H102 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C13 C15 CL17 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C23 H20 CONECT C21 3 C22 C18 C36 CONECT C22 3 C21 C23 H22 CONECT C27 3 C28 C26 H27 CONECT C30 3 C31 C29 N35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C29 H34 CONECT C28 3 C27 C29 H28 CONECT C29 3 C30 C34 C28 CONECT N35 2 C30 C26 CONECT C26 3 C27 N35 C25 CONECT C25 4 C26 O24 H251 H252 CONECT O24 2 C25 C23 CONECT C23 3 C20 C22 O24 CONECT C18 3 C19 C21 N9 CONECT C36 3 C8 C21 S37 CONECT S37 2 C36 C38 CONECT C38 4 S37 C41 C39 C40 CONECT C41 4 C38 H411 H412 H413 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT C6 4 C2 H61 H62 H63 CONECT N9 3 C8 C10 C18 CONECT CL17 1 C16 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT HO5 1 O5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H28 1 C28 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 2CS 76 HETNAM 2CS 3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2- HETNAM 2 2CS YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID FORMUL 2CS C34 H35 Cl1 N2 O3 S1 RESIDUE 2D7 40 CONECT O6 1 C17 CONECT C17 3 O6 C18 C14 CONECT C18 4 C17 H181 H182 H183 CONECT C14 3 C17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 C10 H3 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 3 C10 C9 C7 CONECT C9 3 C8 N1 H9 CONECT N1 2 C9 N2 CONECT N2 3 N1 C7 H2 CONECT C7 3 C8 N2 C5 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HA CONECT C3 3 C2 C4 HB CONECT C4 3 C5 C3 O4 CONECT O4 2 C4 H4 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H3 1 N3 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H6 1 C6 CONECT HA 1 O2 CONECT HB 1 C3 CONECT H4 1 O4 END HET 2D7 40 HETNAM 2D7 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H- HETNAM 2 2D7 PYRAZOLE-4-CARBOXAMIDE FORMUL 2D7 C18 H14 Cl1 N3 O4 RESIDUE 2D9 54 CONECT C31 4 S28 H311 H312 H313 CONECT S28 4 C31 O29 O30 C25 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C25 3 S28 C26 C24 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C19 H27 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C19 H23 CONECT C19 3 C27 C23 C18 CONECT C18 4 C19 N15 H181 H182 CONECT N15 3 C18 C16 C14 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 N12 H171 H172 CONECT C14 4 N15 C13 H141 H142 CONECT C13 4 C14 N12 H131 H132 CONECT N12 3 C17 C13 C3 CONECT C3 3 N12 C2 C4 CONECT C2 3 C3 N1 H2 CONECT N1 2 C2 N5 CONECT N5 3 N1 C4 H5 CONECT C4 3 C3 N5 C6 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 CL20 C9 CONECT CL20 1 C8 CONECT C9 3 C8 O21 C10 CONECT O21 2 C9 H21 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 O22 CONECT O22 2 C11 H22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H2 1 C2 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H21 1 O21 CONECT H10 1 C10 CONECT H22 1 O22 END HET 2D9 54 HETNAM 2D9 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1- HETNAM 2 2D9 YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL FORMUL 2D9 C21 H23 Cl1 N4 O4 S1 RESIDUE 2DA 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 2DA 35 HETNAM 2DA 2',3'-DIDEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL 2DA C10 H14 N5 O5 P1 RESIDUE 2DB 20 CONECT B 4 O6 O4 O5 O1 CONECT O6 2 B HO6 CONECT O4 2 B HO4 CONECT O5 2 B HO5 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 B C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET 2DB 20 HETNAM 2DB (S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE FORMUL 2DB C3 H10 B1 O6 1- RESIDUE 2DD 43 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H4 CONECT O2 2 C2 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 N2 C8 CONECT N2 3 C7 N1 HA CONECT N1 2 N2 C9 CONECT C9 3 N1 C8 H9 CONECT C8 3 C7 C9 C10 CONECT C10 3 C8 O5 N3 CONECT O5 1 C10 CONECT N3 3 C10 C17 HB CONECT C17 4 N3 C11 H171 H172 CONECT C11 3 C17 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 S1 CONECT S1 4 C14 O6 O7 N4 CONECT O6 1 S1 CONECT O7 1 S1 CONECT N4 3 S1 H4N1 H4N2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H2 1 O2 CONECT H6 1 C6 CONECT HA 1 N2 CONECT H9 1 C9 CONECT HB 1 N3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H4N1 1 N4 CONECT H4N2 1 N4 END HET 2DD 43 HETSYN 2DD N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPH HETSYN 2 2DD ENYL)-1H-PYRAZOLE-4-CARBOXAMIDE HETNAM 2DD 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXY HETNAM 2 2DD LIC ACID 4-SULFAMOYL-BENZYLAMIDE FORMUL 2DD C17 H15 Cl1 N4 O5 S1 RESIDUE 2DF 27 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 H1 CONECT C2 3 N1 O2 H2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT O3' 2 C3' H3T CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3T 1 O3' END HET 2DF 27 HETNAM 2DF N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE) FO HETNAM 2 2DF RMAMIDE FORMUL 2DF C6 H12 N1 O7 P1 RESIDUE 2DG 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2DG 23 HETNAM 2DG 2-DEOXY-BETA-D-GALACTOSE FORMUL 2DG C6 H12 O5 RESIDUE 2DI 29 CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET 2DI 29 HETSYN 2DI 2'3'-DIDEOXYINOSINE HETNAM 2DI 9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-D HETNAM 2 2DI IHYDRO-6H-PURIN-6-ONE FORMUL 2DI C10 H12 N4 O3 RESIDUE 2DM 46 CONECT P 4 OP1 OP2 O1' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O1' 2 P C1' CONECT O3' 2 C2' HO3' CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT C2' 4 O3' C1' C3' H2' CONECT C3' 4 C2' O4' H3'1 H3'2 CONECT O4' 2 C3' C4' CONECT C4' 4 O4' C1 H4'1 H4'2 CONECT C1 3 C4' C2 C11 CONECT C2 3 C1 C3 H2 CONECT C11 3 C1 C15 C10 CONECT C15 3 C11 C12 C16 CONECT C3 3 C2 C12 H3 CONECT C12 3 C15 C3 C4 CONECT C16 3 C15 C14 C13 CONECT C5 3 C4 C13 H5 CONECT C4 3 C12 C5 H4 CONECT C10 3 C11 C9 H10 CONECT C14 3 C16 C9 C8 CONECT C9 3 C10 C14 H9 CONECT C8 3 C14 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C13 H6 CONECT C13 3 C16 C5 C6 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HOP3 1 OP3 END HET 2DM 46 HETNAM 2DM 2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN PHOSPH HETNAM 2 2DM ATE FORMUL 2DM C20 H19 O6 P1 RESIDUE 2DO 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 4 CA O OXT HC CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT O 2 C HO CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO 1 O CONECT HXT 1 OXT END HET 2DO 24 HETNAM 2DO (2S)-2-AMINOHEXANE-1,1-DIOL FORMUL 2DO C6 H15 N1 O2 RESIDUE 2DP 158 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O6 H41 H42 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 O8 H61 H62 CONECT C11 4 C12 O1 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT C41 4 C42 O2 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H541 H542 H543 CONECT C55 4 C53 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H591 H592 H593 CONECT C60 4 C58 H601 H602 H603 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 P1 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 C4 P1 CONECT O7 2 C5 HO7 CONECT O8 2 C6 P2 CONECT O9 1 P2 CONECT O10 2 P2 HOA CONECT O11 2 P2 CM CONECT P1 4 O3 O4 O5 O6 CONECT P2 4 O8 O9 O10 O11 CONECT CM 4 O11 HM1 HM2 HM3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H58 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HOA 1 O10 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 2DP 158 HETNAM 2DP 3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2-DI[2, HETNAM 2 2DP 6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL FORMUL 2DP C47 H98 O11 P2 RESIDUE 2DT 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET 2DT 35 HETSYN 2DT 2',3'-DIDEOXYTHYMIDINE-5'-MONOPHOSPHATE HETNAM 2DT 3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE FORMUL 2DT C10 H15 N2 O7 P1 RESIDUE 2E1 45 CONECT C19 4 C20 N24 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT C17 4 C16 N21 H171 H172 CONECT C16 4 C17 N24 H161 H162 CONECT N21 3 C20 C17 C3 CONECT C3 3 N21 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT N24 3 C19 C16 H24 CONECT O9 1 C8 CONECT N10 3 C8 C26 H10 CONECT C26 4 N10 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT N1 2 C2 N5 CONECT N5 3 N1 C4 H5 CONECT C4 3 C3 N5 C6 CONECT C6 3 C4 C11 C15 CONECT C11 3 C6 C12 H11 CONECT C12 3 C11 CL25 C13 CONECT CL25 1 C12 CONECT C13 3 C12 O24 C14 CONECT O24 2 C13 HA CONECT C14 3 C13 C15 H14 CONECT C15 3 C6 C14 O23 CONECT O23 2 C15 H23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 N24 CONECT H10 1 N10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H5 1 N5 CONECT H11 1 C11 CONECT HA 1 O24 CONECT H14 1 C14 CONECT H23 1 O23 END HET 2E1 45 HETNAM 2E1 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1- HETNAM 2 2E1 YL-1H-PYRAZOLE-3-CARBOXAMIDE FORMUL 2E1 C16 H20 Cl1 N5 O3 RESIDUE 2EA 52 CONECT C1 3 C2 C6 C20 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 N1 H8 CONECT N1 2 C8 C9 CONECT C9 3 C4 N1 H9 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N2 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N2 2 C12 C16 CONECT C16 3 N2 C17 H16 CONECT C17 4 C13 C16 C25 H17 CONECT C18 3 N3 C22 H18 CONECT N3 2 C18 C19 CONECT C19 3 N3 C20 H19 CONECT C20 3 C1 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 O1 CONECT O1 2 C22 C24 CONECT C24 4 O1 C23 H241 H242 CONECT C23 4 C24 C25 N4 H23 CONECT C25 4 C17 C23 H251 H252 CONECT N4 3 C23 HN41 HN42 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 2EA 52 HETNAM 2EA (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3 HETNAM 2 2EA -YL)OXY]METHYL}ETHYLAMINE FORMUL 2EA C25 H22 N4 O1 RESIDUE 2EG 43 CONECT OP3 1 P CONECT OP1 2 P HO3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP2 2 P HO2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO1 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N3 N1 N2 CONECT N2 3 C2 C21 H21 CONECT C21 4 N2 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HO1 1 O3' CONECT HO2 1 OP2 CONECT HO3 1 OP1 END HET 2EG 43 HETNAM 2EG 2'-DEOXY-N-ETHYLGUANOSINE 5'-PHOSPHATE FORMUL 2EG C12 H18 N5 O7 P1 RESIDUE 2EP 23 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 C1' H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C1' 4 C2 C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET 2EP 23 HETNAM 2EP 2-ETHYLPIPERIDINE FORMUL 2EP C7 H15 N1 RESIDUE 2EZ 15 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 4 C2 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET 2EZ 15 HETNAM 2EZ 2-ETHYLIMIDAZOLE FORMUL 2EZ C5 H8 N2 RESIDUE 2FA 32 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 F N1 CONECT F 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' END HET 2FA 32 HETSYN 2FA 2-FLUOROADENOSINE HETNAM 2FA 2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHY HETNAM 2 2FA DRO-FURAN-3,4-DIOL FORMUL 2FA C10 H12 F1 N5 O4 RESIDUE 2FD 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 F N1 CONECT F 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET 2FD 31 HETSYN 2FD 2-FLUORO-2'-DEOXYADENOSINE HETNAM 2FD 5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHY HETNAM 2 2FD DRO-FURAN-3-OL FORMUL 2FD C10 H12 F1 N5 O3 RESIDUE 2FG 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT F2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2FG 23 HETNAM 2FG 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE FORMUL 2FG C6 H11 F1 O5 RESIDUE 2FH 85 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D CG CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H1A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CG 3 CHA CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O2A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 2FH 85 HETNAM 2FH 2-PHENYLHEME FORMUL 2FH C40 H36 Fe1 N4 O4 2+ RESIDUE 2FL 44 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT F2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET 2FL 44 HETSYN 2FL 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSYL-BETA-D-GLUCOPY HETSYN 2 2FL RANOSE HETNAM 2FL 2-FLUORO-2-DEOXY-LACTOSE FORMUL 2FL C12 H21 F1 O10 RESIDUE 2FM 20 CONECT O 2 C HO CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD FZ1 FZ2 HE CONECT FZ1 1 CE CONECT FZ2 1 CE CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE 1 CE END HET 2FM 20 HETSYN 2FM DIFLUOROMETHIONINE HETNAM 2FM S-(DIFLUOROMETHYL)HOMOCYSTEINE FORMUL 2FM C5 H9 F2 N1 O2 S1 RESIDUE 2FP 34 CONECT P1 4 O1 O11 O12 O13 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 O6 H61 H62A CONECT O6 2 C6 P6 CONECT O11 2 P1 HOB CONECT O12 2 P1 HOC CONECT O13 1 P1 CONECT P6 4 O6 O61 O62 O63 CONECT O61 1 P6 CONECT O62 2 P6 H62 CONECT O63 2 P6 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT HOB 1 O11 CONECT HOC 1 O12 CONECT H62 1 O62 CONECT H63 1 O63 END HET 2FP 34 HETNAM 2FP 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM) FORMUL 2FP C6 H14 O12 P2 RESIDUE 2FU 10 CONECT C1 3 C2 C5 H1 CONECT O3 1 C2 CONECT C2 3 C1 O3 H2 CONECT C7 3 C5 O8 H7 CONECT C5 3 C1 C7 H5 CONECT O8 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 END HET 2FU 10 HETNAM 2FU BUT-2-ENEDIAL FORMUL 2FU C4 H4 O2 RESIDUE 2GG 44 CONECT C22 4 O21 H221 H222 H223 CONECT O21 2 C22 C18 CONECT C18 3 O21 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C7 H20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C7 H16 CONECT C7 3 C20 C16 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C26 H10 CONECT C26 4 N10 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT N1 2 C2 O3 CONECT C4 3 C3 C6 O3 CONECT C6 3 C4 C11 C15 CONECT C11 3 C6 C12 H11 CONECT C12 3 C11 CL25 C13 CONECT CL25 1 C12 CONECT C13 3 C12 O24 C14 CONECT O24 2 C13 H24 CONECT C14 3 C13 C15 H14 CONECT C15 3 C6 C14 O23 CONECT O23 2 C15 H23 CONECT O3 2 N1 C4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H10 1 N10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H11 1 C11 CONECT H24 1 O24 CONECT H14 1 C14 CONECT H23 1 O23 END HET 2GG 44 HETNAM 2GG 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPH HETNAM 2 2GG ENYL)ISOXAZOLE-3-CARBOXAMIDE FORMUL 2GG C19 H17 Cl1 N2 O5 RESIDUE 2GL 27 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 HM41 HM42 HM43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 2GL 27 HETNAM 2GL 4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE FORMUL 2GL C8 H14 O5 RESIDUE 2GP 38 CONECT P 4 O1P O2P O3P O2' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 2GP 38 HETNAM 2GP GUANOSINE-2'-MONOPHOSPHATE FORMUL 2GP C10 H14 N5 O8 P1 RESIDUE 2GS 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O2 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O2 2 C2 C7 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2GS 27 HETNAM 2GS 2-O-METHYL-ALPHA-D-GALACTOPYRANOSE FORMUL 2GS C7 H14 O6 RESIDUE 2GT 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 2 CB' CD' CONECT CD' 2 CC' HD' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD' 1 CD' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET 2GT 42 HETNAM 2GT 2'-O-PROPARGYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 2GT C13 H17 N2 O9 P1 RESIDUE 2HA 12 CONECT O1 2 C1 H1 CONECT O2 1 C2 CONECT O3 2 C3 H3 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 3 O2 C1 C3 CONECT C3 4 O3 C2 H3C1 H3C2 CONECT H1 1 O1 CONECT H3 1 O3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET 2HA 12 HETNAM 2HA DIHYDROXYACETONE FORMUL 2HA C3 H6 O3 RESIDUE 2HC 20 CONECT CA 3 C CB HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 3 CA CG HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 OH CONECT OH 2 CD2 HOH CONECT HA 1 CA CONECT HO 1 O CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HOH 1 OH END HET 2HC 20 HETSYN 2HC TRANS-2-HYDROXYCINNAMIC ACID; O-COUMARIC ACID HETNAM 2HC (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID FORMUL 2HC C9 H8 O3 RESIDUE 2HI 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O5 CONECT O1 2 C4 C9 CONECT C7 3 C3 O2 C8 CONECT O2 1 C7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 O1 C8 O3 H9 CONECT O3 2 C9 HO3 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O4 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O4 2 C13 HO4 CONECT O5 2 C6 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 2HI 32 HETSYN 2HI 2,7,4'-TRIHYDROXYISOFLAVANONE HETNAM 2HI (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4 HETNAM 2 2HI H-CHROMEN-4-ONE FORMUL 2HI C15 H12 O5 RESIDUE 2HP 7 CONECT P 4 O1 O2 O3 O4 CONECT O1 1 P CONECT O2 1 P CONECT O3 2 P HO3 CONECT O4 2 P HO4 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET 2HP 7 HETNAM 2HP DIHYDROGENPHOSPHATE ION FORMUL 2HP H2 O4 P1 1- RESIDUE 2HR 47 CONECT C6 4 C5 H61 H62 H63 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 P H11 H12A CONECT P 4 C1 O O1 O2 CONECT O 2 P HO CONECT O1 2 P C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT O2 1 P CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HO 1 O CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET 2HR 47 HETNAM 2HR HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER FORMUL 2HR C16 H27 O3 P1 RESIDUE 2HS 47 CONECT C6 4 C5 H61 H62 H63 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 P H11 H12A CONECT P 4 C1 O O1 O2 CONECT O 2 P HO CONECT O1 2 P C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT O2 1 P CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HO 1 O CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET 2HS 47 HETNAM 2HS HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER FORMUL 2HS C16 H27 O3 P1 RESIDUE 2IB 15 CONECT C 4 C1 H1 H2 H3A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 I2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT I2 1 C2 CONECT H1 1 C CONECT H2 1 C CONECT H3A 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2IB 15 HETNAM 2IB 2-IODOBENZYL GROUP FORMUL 2IB C7 H7 I1 RESIDUE 2IC 57 CONECT C2 3 C3 C9 CL1 CONECT C3 3 C2 C5 H3 CONECT C8 3 C9 C6 N11 CONECT C9 3 C2 C8 H9 CONECT C12 3 N11 N13 O56 CONECT C14 4 C15 C22 N13 C50 CONECT C15 4 C14 N18 H151 H152 CONECT N18 3 C15 C19 C36 CONECT C19 4 N18 C22 H191 H192 CONECT C22 4 C14 C19 C24 H22 CONECT C24 3 C22 C32 C25 CONECT C27 3 C25 C29 H27 CONECT C30 3 C32 C29 H30 CONECT C32 3 C24 C30 H32 CONECT C34 2 C29 N35 CONECT CL1 1 C2 CONECT C5 3 C3 C6 CL57 CONECT C6 3 C8 C5 H6 CONECT N11 3 C8 C12 C50 CONECT N13 3 C12 C14 C52 CONECT C25 3 C24 C27 H25 CONECT C29 3 C27 C30 C34 CONECT N35 1 C34 CONECT C36 4 N18 C39 H361 H362 CONECT C39 3 C36 S40 C44 CONECT S40 2 C39 C41 CONECT C41 3 S40 C43 H41 CONECT C43 3 C41 C44 C46 CONECT C44 3 C39 C43 H44 CONECT C46 3 C43 O47 O48 CONECT O47 1 C46 CONECT O48 2 C46 HO48 CONECT C50 3 C14 N11 O51 CONECT O51 1 C50 CONECT C52 4 N13 H521 H522 H523 CONECT O56 1 C12 CONECT CL57 1 C5 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H6 1 C6 CONECT H25 1 C25 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H41 1 C41 CONECT H44 1 C44 CONECT HO48 1 O48 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET 2IC 57 HETNAM 2IC 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-M HETNAM 2 2IC ETHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL] HETNAM 3 2IC -3-THIOPHENECARBOXYLICACID FORMUL 2IC C26 H20 Cl2 N4 O4 S1 RESIDUE 2IG 53 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT N5 3 C10 C13 C18 CONECT C13 4 N5 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 C16 CONECT C16 4 O1 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 N5 C17 C19 CONECT C19 3 C9 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 2IG 53 HETNAM 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMID HETNAM 2 2IG INE-2,4-DIAMINE FORMUL 2IG C22 H25 N5 O1 RESIDUE 2IH 34 CONECT C1 3 C5 N2 H1 CONECT C5 3 C1 N4 H5 CONECT N4 2 C5 C3 CONECT C3 3 N4 N2 H3 CONECT N2 3 C1 C3 C6 CONECT C6 4 N2 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C16 C13 CONECT C16 3 N12 N15 H16 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C16 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 END HET 2IH 34 HETSYN 2IH 1,6-DI(IMIDAZOL-1-YL)HEXANE HETNAM 2IH 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE) FORMUL 2IH C12 H18 N4 RESIDUE 2IM 17 CONECT N2 2 C1 HN2 CONECT C1 3 N2 N1 C2 CONECT N1 3 C1 C4 HN1 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 C3 H51 H52 CONECT C3 4 C5 C2 H31 H32 CONECT C2 4 C1 C3 H21 H22 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 END HET 2IM 17 HETNAM 2IM PIPERIDIN-2-IMINE FORMUL 2IM C5 H10 N2 RESIDUE 2IN 56 CONECT N4 3 C18 HN41 HN42 CONECT N5 2 C18 HN5 CONECT C18 3 N4 N5 C14 CONECT C14 3 C18 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 H12 CONECT C17 3 C12 C16 C11 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C11 4 C17 N3 H111 H112 CONECT N3 3 C11 C10 HN3 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 4 C10 N2 H81 H82 CONECT N2 3 C8 C7 HN2 CONECT C7 3 N2 O4 C5 CONECT O4 1 C7 CONECT C5 4 C7 C6 N1 H5 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 HO3 CONECT N1 3 C5 S1 HN1 CONECT S1 4 N1 O2 O1 C1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C1 4 S1 C4 H11 H12A CONECT C4 3 C1 C3 C19 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C21 H2 CONECT C21 3 C2 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C4 C20 H19 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN3 1 N3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET 2IN 56 HETNAM 2IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BEN HETNAM 2 2IN ZYL}GLYCINAMIDE FORMUL 2IN C20 H25 N5 O5 S1 RESIDUE 2IP 34 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 HO12 CONECT O13 2 P1 HO13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO12 1 O12 CONECT HO13 1 O13 END HET 2IP 34 HETNAM 2IP D-MYO-INOSITOL-1,4-BISPHOSPHATE FORMUL 2IP C6 H14 O12 P2 RESIDUE 2KT 13 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C3 O3 C1 CONECT O3 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O1 END HET 2KT 13 HETSYN 2KT 2-OXOBUTANOIC ACID HETNAM 2KT 2-KETOBUTYRIC ACID FORMUL 2KT C4 H6 O3 RESIDUE 2LG 48 CONECT C4 4 C1 C9 H41 H42 CONECT C6 4 C2 C9 H61 H62 CONECT C7 3 C3 S5 N10 CONECT C8 2 C3 N11 CONECT C13 3 C15 C12 C16 CONECT C15 3 C13 C17 H15 CONECT C17 3 C15 C21 S20 CONECT C21 3 C17 C18 H21 CONECT C26 4 C28 N22 H261 H262 CONECT C28 4 C26 H281 H282 H283 CONECT C1 3 C4 C2 C3 CONECT C2 3 C6 C1 S5 CONECT C3 3 C7 C8 C1 CONECT S5 2 C7 C2 CONECT C9 4 C4 C6 H91 H92 CONECT N10 3 C7 C12 H10 CONECT N11 1 C8 CONECT C12 3 C13 N10 O14 CONECT O14 1 C12 CONECT C16 3 C13 C18 CL19 CONECT C18 3 C21 C16 H18 CONECT CL19 1 C16 CONECT S20 4 C17 N22 O23 O24 CONECT N22 3 C26 S20 C25 CONECT O23 1 S20 CONECT O24 1 S20 CONECT C25 4 N22 C27 H251 H252 CONECT C27 4 C25 H271 H272 H273 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H18 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 2LG 48 HETNAM 2LG 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHE HETNAM 2 2LG N-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE FORMUL 2LG C19 H20 Cl1 N3 O3 S2 RESIDUE 2LP 20 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 O6 CONECT C3 3 C1 C7 HC3 CONECT C4 4 C1 C13 HC41 HC42 CONECT C5 3 C2 C8 HC5 CONECT O6 2 C2 HO6 CONECT C7 3 C3 C8 HC7 CONECT C8 3 C5 C7 HC8 CONECT C13 3 C4 C14 H13 CONECT C14 3 C13 H141 H142 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HO6 1 O6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET 2LP 20 HETNAM 2LP 2-ALLYLPHENOL FORMUL 2LP C9 H10 O1 RESIDUE 2LU 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA HC1 HC2 HC3 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET 2LU 22 HETSYN 2LU LEUCINE - REDUCED CARBONYL HETNAM 2LU 2-AMINO-4-METHYL-PENTANYL GROUP FORMUL 2LU C6 H15 N1 RESIDUE 2MA 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 HN6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 CM2 N3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN1 1 N1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET 2MA 40 HETNAM 2MA 2-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 2MA C11 H16 N5 O7 P1 RESIDUE 2MB 15 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C2' CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H3 1 C3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET 2MB 15 HETNAM 2MB 2-METHYL BUT-2-ENE FORMUL 2MB C5 H10 RESIDUE 2MC 93 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1' CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H3 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HO8 CONECT O9A 2 P3B HO9 CONECT C4B 4 C3B O4B C5B H4' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H1 CONECT OAP 2 CAP H10 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 C2M CONECT C3 3 C2 H11 H12 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H3' 1 C3B CONECT HO8 1 O8A CONECT HO9 1 O9A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO2 1 O2A CONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H1 1 CAP CONECT H10 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C3 CONECT H12 1 C3 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M END HET 2MC 93 HETNAM 2MC METHACRYLYL-COENZYME A FORMUL 2MC C25 H40 N7 O17 P3 S1 RESIDUE 2MD 75 CONECT PB 4 O3B O1B O2B O3A CONECT O3B 2 PB PA CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3A 2 PB C10 CONECT C10 4 O3A C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 C7 CONECT C12 4 C11 S12 C13 H12 CONECT S12 2 C12 HS2 CONECT C13 4 C12 S13 C14 H13 CONECT S13 2 C13 HS3 CONECT C14 4 C13 N15 C7 H14 CONECT N15 3 C14 C16 HNF CONECT C16 3 N15 C15 C20 CONECT C15 3 C16 O14 N17 CONECT O14 1 C15 CONECT N17 3 C15 C17 HNH CONECT C17 3 N17 N16 N18 CONECT N16 3 C17 HNG1 HNG2 CONECT N18 2 C17 C20 CONECT C20 3 C16 N18 N8 CONECT N8 3 C20 C7 HN8 CONECT C7 4 O11 C14 N8 H7 CONECT PA 4 O3B O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO2B 1 O2B CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HS2 1 S12 CONECT H13 1 C13 CONECT HS3 1 S13 CONECT H14 1 C14 CONECT HNF 1 N15 CONECT HNH 1 N17 CONECT HNG1 1 N16 CONECT HNG2 1 N16 CONECT HN8 1 N8 CONECT H7 1 C7 CONECT HO2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2MD 75 HETSYN 2MD MOLYBDENUM COFACTOR,BIS (MOLYBDOPTERIN GUANINE DINUCLEO HETSYN 2 2MD TIDE) HETNAM 2MD GUANYLATE-O'-PHOSPHORIC ACID MONO-(2-AMINO-5,6-DIMERCAP HETNAM 2 2MD TO-4-OXO-3,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,1 HETNAM 3 2MD 0-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER FORMUL 2MD C20 H28 N10 O13 P2 S2 RESIDUE 2ME 12 CONECT CA' 4 CB' HA'1 HA'2 HA'3 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET 2ME 12 HETNAM 2ME METHOXYETHANE FORMUL 2ME C3 H8 O1 RESIDUE 2MG 41 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM2 HN2 CONECT CM2 4 N2 HM21 HM22 HM23 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET 2MG 41 HETNAM 2MG 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL 2MG C11 H16 N5 O8 P1 RESIDUE 2MI 19 CONECT CAJ 4 CAG HAJ1 HAJ2 HAJ3 CONECT CAG 3 CAJ CAC NAE CONECT CAC 3 CAG CAA HAC CONECT CAA 3 CAC CAD CAB CONECT CAD 3 CAA CAH HAD CONECT CAH 3 CAD CAI HAH CONECT CAI 3 CAH CAF HAI CONECT CAF 3 CAI CAB HAF CONECT CAB 3 CAA CAF NAE CONECT NAE 3 CAG CAB HAE CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 NAE END HET 2MI 19 HETNAM 2MI 2-METHYL-1H-INDOLE FORMUL 2MI C9 H9 N1 RESIDUE 2ML 25 CONECT N 3 CA H2 H CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG HB11 HB12 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 4 CB1 CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET 2ML 25 HETNAM 2ML 2-METHYLLEUCINE FORMUL 2ML C7 H15 N1 O2 RESIDUE 2MN 21 CONECT OHD 2 CB6 HHD CONECT CB6 4 OHD CB5 HB6 H6 CONECT CB5 4 CB6 NC1 HB5 H5 CONECT NC1 3 CB5 CC3 CC2 CONECT CC3 3 NC1 CA5 NC4 CONECT CA5 4 CC3 HA51 HA52 HA53 CONECT NC4 2 CC3 CC5 CONECT CC5 3 NC4 CC2 HC5 CONECT CC2 3 NC1 CC5 NO CONECT NO 3 CC2 OB OA CONECT OB 1 NO CONECT OA 1 NO CONECT HHD 1 OHD CONECT HB6 1 CB6 CONECT H6 1 CB6 CONECT HB5 1 CB5 CONECT H5 1 CB5 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA53 1 CA5 CONECT HC5 1 CC5 END HET 2MN 21 HETNAM 2MN 2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHANOL FORMUL 2MN C6 H9 N3 O3 RESIDUE 2MO 3 CONECT MO 2 OT1 OT2 CONECT OT1 1 MO CONECT OT2 1 MO END HET 2MO 3 HETNAM 2MO MOLYBDENUM (IV)OXIDE FORMUL 2MO Mo1 O2 RESIDUE 2MP 19 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C5 H81 H82 H83 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 2MP 19 HETNAM 2MP 3,4-DIMETHYLPHENOL FORMUL 2MP C8 H10 O1 RESIDUE 2MR 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ CQ1 CONECT CQ1 4 NH1 HQ11 HQ12 HQ13 CONECT NH2 3 CZ CQ2 HH2 CONECT CQ2 4 NH2 HQ21 HQ22 HQ23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HQ11 1 CQ1 CONECT HQ12 1 CQ1 CONECT HQ13 1 CQ1 CONECT HH2 1 NH2 CONECT HQ21 1 CQ2 CONECT HQ22 1 CQ2 CONECT HQ23 1 CQ2 CONECT HXT 1 OXT END HET 2MR 32 HETNAM 2MR N3, N4-DIMETHYLARGININE FORMUL 2MR C8 H18 N4 O2 RESIDUE 2MT 21 CONECT N 3 CA CD1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD1 CONECT CD1 4 N SG CD2 CD3 CONECT CD2 4 CD1 HD21 HD22 HD23 CONECT CD3 4 CD1 HD31 HD32 HD33 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HXT 1 OXT END HET 2MT 21 HETSYN 2MT 2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID;(DMT)THIAZOL HETSYN 2 2MT IDINE HETNAM 2MT (4R)-2,2-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL 2MT C6 H11 N1 O2 S1 RESIDUE 2MU 40 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' C6' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT C6' 4 O2' H6'1 H6'2 H6'3 CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 2MU 40 HETNAM 2MU 2',5-DIMETHYLURIDINE-5'-MONOPHOSPHATE FORMUL 2MU C11 H17 N2 O9 P1 RESIDUE 2MZ 12 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 4 C2 H61 H62 H63 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 2MZ 12 HETNAM 2MZ 2-METHYLIMIDAZOLE FORMUL 2MZ C4 H6 N2 RESIDUE 2ND 30 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET 2ND 30 HETNAM 2ND 2'-DEOXYINOSINE FORMUL 2ND C10 H12 N4 O4 RESIDUE 2NH 110 CONECT CD1 4 CG4 HD11 HD12 HD13 CONECT CG4 4 CD1 CB4 HG41 HG42 CONECT CB4 4 CG4 CG3 CA4 HB4 CONECT CG3 4 CB4 HG31 HG32 HG33 CONECT CA4 4 CB4 N3 C22 HA4 CONECT N3 3 CA4 C19 HN3 CONECT C19 3 N3 O20 CA3 CONECT O20 1 C19 CONECT CA3 4 C19 N2 CB3 HA3 CONECT N2 3 CA3 C17 HN2 CONECT C17 3 N2 O18 CA2 CONECT O18 1 C17 CONECT CA2 4 C17 CB2 N HA2 CONECT CB2 4 CA2 SG HB21 HB22 CONECT SG 2 CB2 C CONECT C 4 SG C2 H1 H2A CONECT C2 3 C C1 H2 CONECT C1 3 C2 C4 C3 CONECT C4 4 C1 H41 H42 H43 CONECT C3 4 C1 C5 H31 H32 CONECT C5 4 C3 C7 H51 H52 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C8 C9 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT N 3 CA2 C15 HN CONECT C15 3 N CA O16 CONECT CA 4 C15 HA1 HA2A HA3A CONECT O16 1 C15 CONECT CB3 4 CA3 CG1 CG2 HB3 CONECT CG1 4 CB3 HG11 HG12 HG13 CONECT CG2 4 CB3 HG21 HG22 HG23 CONECT C22 3 CA4 O23 N4 CONECT O23 1 C22 CONECT N4 3 C22 CA5 HN4 CONECT CA5 4 N4 CB5 C24 HA5 CONECT CB5 4 CA5 CG HB51 HB52 CONECT CG 4 CB5 SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C24 3 CA5 OT1 OT2 CONECT OT1 1 C24 CONECT OT2 2 C24 HT2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HB4 1 CB4 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HA4 1 CA4 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2A 1 CA CONECT HA3A 1 CA CONECT HB3 1 CB3 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN4 1 N4 CONECT HA5 1 CA5 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HT2 1 OT2 END HET 2NH 110 HETNAM 2NH N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN HETNAM 2 2NH YL]-L-CYSTEINYL-D-VALYL-L-ISOLEUCYL-L-METHIONINE FORMUL 2NH C36 H62 N4 O6 S2 RESIDUE 2NI 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 2 C10 N1 CONECT N1 1 C13 CONECT O1 2 C3 C14 CONECT C14 4 O1 C15 H141 H142 CONECT C15 4 C14 N2 H151 H152 CONECT N2 3 C15 C16 C17 CONECT C16 4 N2 H161 H162 H163 CONECT C17 3 N2 O2 N3 CONECT O2 1 C17 CONECT N3 3 C17 O3 HN3 CONECT O3 2 N3 HO3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN3 1 N3 CONECT HO3 1 O3 END HET 2NI 40 HETNAM 2NI N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROX HETNAM 2 2NI Y-N-METHYLUREA FORMUL 2NI C17 H17 N3 O3 RESIDUE 2NO 3 CONECT N 2 O1 O2 CONECT O1 1 N CONECT O2 1 N END HET 2NO 3 HETNAM 2NO NITROGEN DIOXIDE FORMUL 2NO N1 O2 RESIDUE 2NP 26 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT C2 4 C1 N2 C3 H21 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C8 C7 CONECT C8 3 C6 H81 H82 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 H72 CONECT H12 1 O12 CONECT H21 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H72 1 O72 END HET 2NP 26 HETNAM 2NP L-2-AMINO-6-METHYLENE-PIMELIC ACID FORMUL 2NP C8 H13 N1 O4 RESIDUE 2NT 50 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' OD' HC'1 HC'2 CONECT OD' 2 CC' NE' CONECT NE' 3 OD' CF' HE' CONECT CF' 4 NE' OG' HF'1 HF'2 CONECT OG' 2 CF' HG' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HE' 1 NE' CONECT HF'1 1 CF' CONECT HF'2 1 CF' CONECT HG' 1 OG' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2NT 50 HETNAM 2NT 2'-O-[2-[HYDROXY(METHYLENEAMINO)OXY]ETHYL THYMIDINE-5'- HETNAM 2 2NT MONOPHOSPHATE FORMUL 2NT C13 H22 N3 O11 P1 RESIDUE 2O7 43 CONECT C1 4 C9 C14 N2 C29 CONECT C3 4 N2 C6 H31 H32 CONECT C9 4 C1 C6 H91 H92 CONECT C12 3 C13 O28 N2 CONECT C13 3 C12 C14 C17 CONECT C14 3 C1 C13 C15 CONECT C15 2 C14 N16 CONECT C20 3 C21 C18 CL27 CONECT C21 3 C20 C23 H21 CONECT C24 3 C17 C23 H24 CONECT O28 1 C12 CONECT C32 3 C33 C29 C40 CONECT C33 3 C32 C35 H33 CONECT C35 3 C33 C37 H35 CONECT N2 3 C1 C3 C12 CONECT C6 4 C3 C9 H61 H62 CONECT N16 1 C15 CONECT C17 3 C13 C24 C18 CONECT C18 3 C20 C17 H18 CONECT C23 3 C21 C24 CL26 CONECT CL26 1 C23 CONECT CL27 1 C20 CONECT C29 4 C1 C32 H291 H292 CONECT C37 3 C35 C38 C42 CONECT C38 3 C37 C40 H38 CONECT C40 3 C32 C38 H40 CONECT C42 2 C37 N43 CONECT N43 1 C42 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H18 1 C18 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H38 1 C38 CONECT H40 1 C40 END HET 2O7 43 HETSYN 2O7 (7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2 HETSYN 2 2O7 ,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile HETNAM 2O7 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo HETNAM 2 2O7 -2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carboni HETNAM 3 2O7 trile FORMUL 2O7 C22 H15 Cl2 N3 O1 RESIDUE 2OA 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 2OA 46 HETNAM 2OA 2'DEOXYADENOSINE-5'-TRIPHOSPHATE FORMUL 2OA C10 H16 N5 O12 P3 RESIDUE 2OB 125 CONECT O2 1 C48 CONECT C48 3 O2 O1 C47 CONECT O1 2 C48 C3 CONECT C3 4 O1 C2 C4 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C10 C6 CONECT C10 4 C5 C9 C19 C1 CONECT C9 4 C10 C11 C8 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C18 C17 C14 CONECT C18 4 C13 H181 H182 H183 CONECT C17 4 C13 C20 C16 H17 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT C21 4 C20 H211 H212 H213 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 C8 H14 CONECT C8 4 C9 C14 C7 H8 CONECT C7 4 C8 C6 H71 H72 CONECT C6 3 C5 C7 H6 CONECT C19 4 C10 H191 H192 H193 CONECT C1 4 C2 C10 H11 H12 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 3 C41 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 H311 H312 H313 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 2OB 125 HETSYN 2OB (3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCT HETSYN 2 2OB ADEC-9-ENOATE HETNAM 2OB CHOLESTERYL OLEATE FORMUL 2OB C45 H78 O2 RESIDUE 2OF 7 CONECT FE 2 O1 O2 CONECT O1 3 FE HO11 HO12 CONECT O2 3 FE HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET 2OF 7 HETNAM 2OF FERROUS ION, 2 WATERS COORDINATED FORMUL 2OF Fe1 H4 O2 2+ RESIDUE 2OG 16 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 O2' CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O2' 1 C2 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET 2OG 16 HETNAM 2OG 2-OXO-GLUTARIC ACID FORMUL 2OG C5 H6 O5 RESIDUE 2OH 33 CONECT O2 2 C13 HO2 CONECT C13 3 O2 C12 C14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C4 H11 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C4 H15 CONECT C4 3 C11 C15 C2 CONECT C2 4 C4 C3 C5 C1 CONECT C3 4 C2 H31 H32 H33 CONECT C5 4 C2 H51 H52 H53 CONECT C1 3 C2 C10 C6 CONECT C10 3 C1 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 O1 CONECT O1 2 C8 HO1 CONECT HO2 1 O2 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO1 1 O1 END HET 2OH 33 HETSYN 2OH 4,4'-ISOPROPYLIDENEDIPHENOL, BISPHENOL A HETNAM 2OH 4,4'-PROPANE-2,2-DIYLDIPHENOL FORMUL 2OH C15 H16 O2 RESIDUE 2OP 12 CONECT C 3 O CA OXT CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT OHN 2 CA HHN CONECT CA 4 C CB OHN HA CONECT OXT 2 C HXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HHN 1 OHN CONECT HA 1 CA CONECT HXT 1 OXT END HET 2OP 12 HETNAM 2OP (2S)-2-HYDROXYPROPANOIC ACID FORMUL 2OP C3 H6 O3 RESIDUE 2OS 68 CONECT C4 3 C7 O11 O7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C31 H121 H122 CONECT C1 4 C2 O2 C17 H1 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 C13 O5 H3 CONECT C13 4 C3 O2 C18 O6 CONECT O2 2 C1 C13 CONECT O4 2 C2 HO4 CONECT C17 4 C1 O1 H171 H172 CONECT O1 2 C17 HO1 CONECT C18 4 C13 O3 H181 H182 CONECT O3 2 C18 HO3 CONECT O5 2 C3 HO5 CONECT C21 4 C24 O15 O6 H21 CONECT C24 4 C21 C27 O9 H24 CONECT C27 4 C24 C16 O11 H27 CONECT C16 4 C27 C29 O13 H16 CONECT C29 4 C16 O15 C32 H29 CONECT O9 2 C24 HO9 CONECT O11 2 C4 C27 CONECT O13 2 C16 H13 CONECT O15 2 C21 C29 CONECT O6 2 C13 C21 CONECT C32 4 C29 O17 H321 H322 CONECT O17 2 C32 H17 CONECT C31 4 C12 H311 H312 H313 CONECT O7 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO1 1 O1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H16 1 C16 CONECT H29 1 C29 CONECT HO9 1 O9 CONECT H13 1 O13 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H17 1 O17 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 2OS 68 HETSYN 2OS 3'-O-N-OCTANOYL-A-D-GLUCOPYRANOSYL-B-D-FRUCTOFURANOSIDE HETNAM 2OS 3-N-OCTANOYLSUCROSE FORMUL 2OS C20 H36 O12 RESIDUE 2OT 52 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' OD' HC'1 HC'2 CONECT OD' 2 CC' NE' CONECT NE' 3 OD' CF' CG' CONECT CF' 4 NE' HF'1 HF'2 HF'3 CONECT CG' 4 NE' HG'1 HG'2 HG'3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HF'1 1 CF' CONECT HF'2 1 CF' CONECT HF'3 1 CF' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HG'3 1 CG' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET 2OT 52 HETNAM 2OT 2'-O-[2-(N,N-DIMETHYLAMINOOXY)ETHYL] THYMIDINE-5'-MONOP HETNAM 2 2OT HOSPHATE FORMUL 2OT C14 H24 N3 O10 P1 RESIDUE 2PA 10 CONECT N4 3 P2 HN41 HN42 CONECT N5 3 P2 HN51 HN52 CONECT O1 1 P2 CONECT P2 4 N4 N5 O1 O3 CONECT O3 2 P2 HO31 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HO31 1 O3 END HET 2PA 10 HETNAM 2PA DIAMIDOPHOSPHATE FORMUL 2PA H5 N2 O2 P1 RESIDUE 2PB 18 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O8 O12 CONECT O8 1 C7 CONECT O9 2 C5 P1 CONECT P1 4 O9 O11 O13 HP1 CONECT O11 1 P1 CONECT O12 1 C7 CONECT O13 1 P1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HP1 1 P1 END HET 2PB 18 HETNAM 2PB 2-[(DIOXIDOPHOSPHINO)OXY]BENZOATE FORMUL 2PB C7 H5 O5 P1 2- RESIDUE 2PC 15 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 C3 C6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 N1 C4 H51 H52 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 1 C6 CONECT HN1 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 END HET 2PC 15 HETNAM 2PC 3,4-DIHYDRO-2H-PYRROLIUM-5-CARBOXYLATE FORMUL 2PC C5 H7 N1 O2 RESIDUE 2PE 66 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 HO2 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HO2 1 O28 END HET 2PE 66 HETNAM 2PE NONAETHYLENE GLYCOL FORMUL 2PE C18 H38 O10 RESIDUE 2PG 18 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O1P H2 CONECT C3 4 C2 O3 H31 H32 CONECT P 4 O1P O2P O3P O4P CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C3 H3 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 CONECT H3 1 O3 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET 2PG 18 HETNAM 2PG 2-PHOSPHOGLYCERIC ACID FORMUL 2PG C3 H7 O7 P1 RESIDUE 2PH 33 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C11 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C10 HN4 CONECT N5 2 C6 C10 CONECT C6 3 N5 N6 N7 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 N5 C9 CONECT C11 4 C2 O4 H111 H112 CONECT O4 2 C11 P1 CONECT P1 4 O4 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 P2 CONECT P2 4 O3P O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HOP2 1 O2P CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET 2PH 33 HETNAM 2PH [7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE FORMUL 2PH C7 H11 N5 O8 P2 RESIDUE 2PI 19 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1 HD2 HD3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD END HET 2PI 19 HETNAM 2PI 2-AMINO-PENTANOIC ACID FORMUL 2PI C5 H11 N1 O2 RESIDUE 2PL 14 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 O1P H21 H22 CONECT P 4 O1P O2P O3P O4P CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H12 1 O12 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET 2PL 14 HETNAM 2PL PHOSPHOGLYCOLIC ACID FORMUL 2PL C2 H5 O6 P1 RESIDUE 2PM 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 O1 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O1 2 C7 C14 CONECT C14 4 O1 C15 H141 H142 CONECT C15 4 C14 N1 H151 H152 CONECT N1 3 C15 C16 C17 CONECT C16 4 N1 H161 H162 H163 CONECT C17 4 N1 H171 H172 H173 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 2PM 40 HETSYN 2PM DIPHENHYDRAMINE, ANTISTOMINUM, BENZHYDRAMINE HETNAM 2PM N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE FORMUL 2PM C17 H21 N1 O1 RESIDUE 2PN 14 CONECT P1 4 O1 O2 O3 N1 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT N1 3 P1 P2 HN1 CONECT P2 4 N1 O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO5 CONECT O6 2 P2 HO6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET 2PN 14 HETNAM 2PN IMIDODIPHOSPHORIC ACID FORMUL 2PN H5 N1 O6 P2 RESIDUE 2PO 5 CONECT P 4 O1P O2P O3P HP CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT HP 1 P END HET 2PO 5 HETSYN 2PO 3'-PHOSPHATE HETNAM 2PO PHOSPHONATE FORMUL 2PO H1 O3 P1 2- RESIDUE 2PP 26 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 C1' H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C1' 4 C2 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO2 1 O2 END HET 2PP 26 HETNAM 2PP 2-PROPYL-PENTANOIC ACID FORMUL 2PP C8 H16 O2 RESIDUE 2PR 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 2PR 36 HETSYN 2PR 2-AMINOPURINE-2'-DEOXYRIBO-5'-MONOPHOSPHATE HETNAM 2PR 2-AMINO-9-[2-DEOXYRIBOFURANOSYL]-9H-PURINE-5'-MONOPHOSP HETNAM 2 2PR HATE FORMUL 2PR C10 H14 N5 O6 P1 RESIDUE 2PT 58 CONECT S 2 C7 PT CONECT N6 3 C7 C8 C23 CONECT N7 3 C7 C24 H7N CONECT N8 3 C9 C10 H8 CONECT N9 3 C16 C17 H9 CONECT C7 4 S N6 N7 H7 CONECT C8 4 N6 C9 H81 H82 CONECT C9 4 N8 C8 H91 H92 CONECT C10 3 N8 C11 C22 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N9 C11 C15 CONECT C17 3 N9 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C10 C17 C21 CONECT C23 4 N6 H231 H232 H233 CONECT C24 4 N7 H241 H242 H243 CONECT C5 4 C6 N4 H51 H52 CONECT C6 4 C5 N5 H61 H62 CONECT N5 4 C6 PT HN51 HN52 CONECT PT 3 S N5 N4 CONECT N4 4 C5 PT H41 H42 CONECT H7N 1 N7 CONECT H8 1 N8 CONECT H9 1 N9 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN51 1 N5 CONECT H41 1 N4 CONECT HN52 1 N5 CONECT H42 1 N4 END HET 2PT 58 HETNAM 2PT 1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-PLA HETNAM 2 2PT TINUM(II)-ETHANE-1,2-DIAMINE FORMUL 2PT C20 H30 N6 Pt1 S1 3+ RESIDUE 2PU 49 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 N5 C6 H2 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 N10 CONECT N5 3 C2 C7 C11 CONECT C6 4 C2 C12 H61 H62 CONECT C7 3 C3 N5 O13 CONECT C8 3 C3 C14 H8 CONECT C9 3 C4 C14 H9 CONECT N10 3 C4 C15 H10 CONECT C11 4 N5 C12 H111 H112 CONECT C12 4 C6 C11 H121 H122 CONECT O13 1 C7 CONECT C14 3 C8 C9 H14 CONECT C15 3 N10 N16 O17 CONECT N16 3 C15 C18 H16 CONECT O17 1 C15 CONECT C18 3 N16 C19 N20 CONECT C19 3 C18 C21 H19 CONECT N20 2 C18 N22 CONECT C21 3 C19 N22 C23 CONECT N22 3 N20 C21 H22 CONECT C23 4 C21 C24 N25 H23 CONECT C24 4 C23 C26 H241 H242 CONECT N25 3 C23 C27 H25 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 N25 C26 H271 H272 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 END HET 2PU 49 HETSYN 2PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5-(PYRRO HETSYN 2 2PU LIDIN-2-YL)PYRAZOL-3-YL)UREA HETNAM 2PU 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL- HETNAM 2 2PU 9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA FORMUL 2PU C19 H22 N6 O2 RESIDUE 2PY 50 CONECT N1 2 C8 N5 CONECT N3 2 C18 C19 CONECT C4 3 C5 C3 N5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C8 3 N1 C3 H8 CONECT C10 3 C15 C11 H10 CONECT C13 3 C17 C12 C14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C13 C16 C25 CONECT C20 3 C21 C1 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C18 O1 CONECT C24 4 O1 C23 H241 H242 CONECT C1 3 C6 C20 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C8 C2 CONECT N5 3 N1 C4 HN5 CONECT C11 3 C10 C12 H11 CONECT C12 4 C13 C11 N2 H12 CONECT C14 3 C13 C15 H14 CONECT N2 2 C12 C16 CONECT C16 3 C17 N2 H16 CONECT C18 3 N3 C22 H18 CONECT C19 3 N3 C20 H19 CONECT O1 2 C22 C24 CONECT C23 4 C24 C25 N4 H23 CONECT C25 4 C17 C23 H251 H252 CONECT N4 3 C23 HN41 HN42 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H2 1 C2 CONECT HN5 1 N5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 2PY 50 HETNAM 2PY (2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)- HETNAM 2 2PY 7AH-INDOL-3-YL]PROPAN-2-AMINE FORMUL 2PY C23 H21 N5 O1 RESIDUE 2SA 49 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HO1 CONECT O2A 2 PA H2A CONECT O3A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' HC51 HC52 CONECT C4' 4 C5' O4' C3' HC4 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' HC1 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 C61 HN6 CONECT C61 4 N6 C62 C63 H61 CONECT C62 3 C61 O65 O66 CONECT C63 4 C61 C64 H631 H632 CONECT C64 3 C63 O67 O68 CONECT O65 1 C62 CONECT O66 2 C62 H66 CONECT O67 2 C64 H67 CONECT O68 1 C64 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C4' C2' O3' HC3 CONECT O3' 2 C3' HO3 CONECT HO1 1 O1A CONECT H2A 1 O2A CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT HC4 1 C4' CONECT HC1 1 C1' CONECT HC2 1 C2 CONECT HN6 1 N6 CONECT H61 1 C61 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H66 1 O66 CONECT H67 1 O67 CONECT HC8 1 C8 CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT HC3 1 C3' CONECT HO3 1 O3' END HET 2SA 49 HETSYN 2SA ADENYLOSUCCINIC ACID HETNAM 2SA 2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FUR HETNAM 2 2SA AN-2-YL)-9H-PURIN-6-YLAMINO]-SUCCINIC ACID FORMUL 2SA C14 H18 N5 O11 P1 RESIDUE 2SI 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O1 2 C1 H1O1 CONECT O2 2 C2 S CONECT O3 2 C3 H3O1 CONECT O5 2 C1 C5 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT O4 2 C4 H4O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1O1 1 O1 CONECT H3O1 1 O3 CONECT HO61 1 O61 CONECT HOS3 1 O3S CONECT H4O1 1 O4 END HET 2SI 27 HETNAM 2SI 2-O-SULFO-A-L-IDURONIC ACID FORMUL 2SI C6 H10 O10 S1 RESIDUE 2SK 37 CONECT C5 4 N5 C4 C1 H5 CONECT N5 3 C5 C8 HN5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C5 C2 S6 H1 CONECT S6 2 C1 C7 CONECT C7 4 S6 H71 H72 H73 CONECT C8 4 N5 C9 H81 H82 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET 2SK 37 HETNAM 2SK (1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPEN HETNAM 2 2SK TANE-1,2,3-TRIOL FORMUL 2SK C13 H19 N1 O3 S1 RESIDUE 2SP 125 CONECT O1P 2 P H1P CONECT P 4 O1P O2P O4P O3P CONECT O2P 1 P CONECT O4P 2 P H4P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT H1P 1 O1P CONECT H4P 1 O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 2SP 125 HETNAM 2SP (1S)-2-(PHOSPHONOOXY)-1-[(STEAROYLOXY)METHYL]ETHYL STEA HETNAM 2 2SP RATE FORMUL 2SP C39 H77 O8 P1 RESIDUE 2ST 40 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 C1' C3' SE H2' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT SE 2 C2' CA' CONECT CA' 4 SE HA'1 HA'2 HA'3 CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT HO3' 1 O3' END HET 2ST 40 HETNAM 2ST 5-METHYL-2'-SE-METHYL-2'-SELENOURIDINE 5'-(DIHYDROGEN P HETNAM 2 2ST HOSPHATE) FORMUL 2ST C11 H17 N2 O8 P1 Se1 RESIDUE 2TB 27 CONECT C1 4 C2 C6 N1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT N1 4 C1 HN11 HN12 HN13 CONECT N3 4 C3 HN31 HN32 HN33 CONECT O5 2 C5 HO5 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2TB 27 HETNAM 2TB 1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE FORMUL 2TB C6 H16 N2 O3 2+ RESIDUE 2TH 35 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C9 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C3 C9 H81 H82 CONECT C9 4 C1 C8 N1 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O2 C11 CONECT O2 1 C10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 S1 N2 CONECT S1 2 C14 C15 CONECT C15 3 S1 C16 CL1 CONECT C16 3 C13 C15 H16 CONECT CL1 1 C15 CONECT N2 3 C11 C14 HN2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H16 1 C16 CONECT HN2 1 N2 END HET 2TH 35 HETNAM 2TH 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL HETNAM 2 2TH ]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE FORMUL 2TH C16 H13 Cl1 N2 O2 S1 RESIDUE 2TN 41 CONECT O1 1 C11 CONECT C11 3 O1 N2 C10 CONECT N2 3 C11 HN21 HN22 CONECT C10 4 C11 C7 H101 H102 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT O2 2 C4 C1 CONECT C1 4 O2 C2 H11 H12A CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C12 HN1 CONECT C12 4 N1 C14 C13 H12 CONECT C14 4 C12 H141 H142 H143 CONECT C13 4 C12 H131 H132 H133 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 2TN 41 HETSYN 2TN ATENOLOL HETNAM 2TN 2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANA HETNAM 2 2TN MIDE FORMUL 2TN C14 H22 N2 O3 RESIDUE 2TP 46 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' O4' H4' CONECT C5' 3 C4' C6' C35 CONECT C6' 3 N1' C5' H6' CONECT C35 4 C5' N3 H351 H352 CONECT N3 3 C35 C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 N3 C5 C4A CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 2 P1 HO2 CONECT O13 1 P1 CONECT P2 4 O11 O21 O22 O23 CONECT O21 2 P2 HO1 CONECT O22 1 P2 CONECT O23 2 P2 HO3 CONECT O4' 2 N4' H4 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4' 1 N4' CONECT H6' 1 C6' CONECT H351 1 C35 CONECT H352 1 C35 CONECT H2 1 C2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4 1 O4' CONECT HO1 1 O21 CONECT HO2 1 O12 CONECT HO3 1 O23 END HET 2TP 46 HETNAM 2TP 2-(3-{[4-(HYDROXYAMINO)-2-METHYLPYRIMIDIN-5-YL]METHYL}- HETNAM 2 2TP 4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL)ETHYL TRIHYDROGEN HETNAM 3 2TP DIPHOSPHATE FORMUL 2TP C12 H19 N4 O8 P2 S1 1+ RESIDUE 2TY 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OX1 CE1 CONECT OX1 2 CD1 HX1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 NX1 CZ CONECT NX1 2 CE2 C1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C1' 3 C6' C2' C2 CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT C2 4 C1' C1 H21 H22 CONECT C1 3 NX1 C2 H1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HX1 1 OX1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HXT 1 OXT END HET 2TY 41 HETNAM 2TY 2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE FORMUL 2TY C17 H18 N2 O4 RESIDUE 2UN 49 CONECT O7 1 S1 CONECT S1 4 O7 O5 O6 N1 CONECT O5 1 S1 CONECT O6 2 S1 HO6 CONECT N1 3 S1 C5 HN1 CONECT C5 3 N1 C4 C2 CONECT C4 3 C5 C1 H4 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 H6 CONECT C3 3 C6 C1 C19 CONECT C1 3 C4 C3 H1 CONECT C19 4 C3 C7 H191 H192 CONECT C7 4 C19 C8 C9 C10 CONECT C8 3 C7 O2 O1 CONECT O2 1 C8 CONECT O1 2 C8 C17 CONECT C17 4 O1 H171 H172 H173 CONECT C9 3 C7 O4 O3 CONECT O4 2 C9 C18 CONECT C18 4 O4 H181 H182 H183 CONECT O3 1 C9 CONECT C10 4 C7 C11 H101 H102 CONECT C11 3 C10 C13 C14 CONECT C13 3 C11 C16 H13 CONECT C16 3 C13 C12 H16 CONECT C12 3 C16 C15 H12 CONECT C15 3 C12 C14 H15 CONECT C14 3 C11 C15 H14 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 END HET 2UN 49 HETNAM 2UN {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL] HETNAM 2 2UN PHENYL}SULFAMIC ACID FORMUL 2UN C19 H21 N1 O7 S1 RESIDUE 2VA 49 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CB 4 CG2 CG1 CA HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O NAZ CONECT O 1 C CONECT NAZ 3 C C2' HAZ CONECT C2' 4 NAZ C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HAZ 1 NAZ CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 2VA 49 HETNAM 2VA 2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE FORMUL 2VA C15 H23 N7 O4 RESIDUE 300 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 O11 CONECT C6 3 C1 C5 C10 CONECT C10 3 C6 O21 H10 CONECT O11 2 C5 P17 CONECT O12 2 C4 C13 CONECT C13 4 O12 H131 H132 H133 CONECT P17 4 O11 O18 O19 O20 CONECT O18 2 P17 H18 CONECT O19 1 P17 CONECT O20 2 P17 H20 CONECT O21 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H18 1 O18 CONECT H20 1 O20 END HET 300 24 HETSYN 300 RU78300 HETNAM 300 2-FORMYL-6-METHOXYPHENYL DIHYDROGEN PHOSPHATE FORMUL 300 C8 H9 O6 P1 RESIDUE 302 39 CONECT C1 3 C6 N2 C9 CONECT C3 3 N2 N4 O8 CONECT C5 3 C6 N4 O7 CONECT C6 3 C1 C5 H6 CONECT N2 3 C1 C3 HN2 CONECT N4 3 C3 C5 HN4 CONECT O37 2 C35 HO37 CONECT C35 3 O37 O36 C28 CONECT O36 1 C35 CONECT C28 3 C35 C27 C29 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C24 H26 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C24 H30 CONECT C24 3 C26 C30 C20 CONECT C20 3 C24 N19 H20 CONECT N19 2 C20 O16 CONECT O16 2 N19 C13 CONECT C13 4 O16 C12 H131 H132 CONECT C12 4 C13 O11 H121 H122 CONECT O11 2 C12 N10 CONECT N10 2 O11 C9 CONECT C9 3 C1 N10 H9 CONECT O7 1 C5 CONECT O8 1 C3 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT HO37 1 O37 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H9 1 C9 END HET 302 39 HETNAM 302 4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-Y HETNAM 2 302 L)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID FORMUL 302 C15 H14 N4 O6 RESIDUE 303 55 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C4 CONECT N19 3 C17 H191 H192 CONECT C4 3 C17 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C10 C1 CONECT C10 3 C6 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C1 H13 CONECT C1 3 C6 C13 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C20 3 C12 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 H22 CONECT C23 3 N22 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 C35 CONECT C26 3 C27 C25 C32 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 CONECT C32 4 C26 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 C35 H34 CONECT C35 4 C27 N34 C40 H35 CONECT C40 4 C35 C42 C46 H40 CONECT C42 4 C40 H421 H422 H423 CONECT C46 4 C40 H461 H462 H463 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H22 1 N22 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 N34 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 END HET 303 55 HETSYN 303 6-[N-(1-ISOPROPYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL)CA HETSYN 2 303 RBAMYL]-2-NAPHTHALENECARBOXAMIDINE HETNAM 303 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4-TETRA HETNAM 2 303 HYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE FORMUL 303 C24 H26 N4 O1 RESIDUE 306 57 CONECT C 3 C1 N3 H CONECT C1 3 C C2 C14 CONECT C2 3 C1 N H2 CONECT N 3 C2 N3 HN CONECT N3 2 C N CONECT C4 3 C5 N6 C22 CONECT C5 3 C4 C7 H5 CONECT N6 3 C4 C8 HN6 CONECT C7 3 C5 C8 C12 CONECT C8 3 N6 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 4 C11 N24 H131 H132 CONECT C14 3 C1 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C19 H16 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C16 C18 N20 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 C22 O CONECT C22 3 C4 C21 C23 CONECT C23 3 C18 C22 H23 CONECT O 1 C21 CONECT N24 3 C13 C25 C29 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 N24 C28 H291 H292 CONECT H 1 C CONECT H2 1 C2 CONECT HN 1 N CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET 306 57 HETNAM 306 3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZO HETNAM 2 306 L-4-YL)QUINOLIN-2(1H)-ONE FORMUL 306 C26 H25 N5 O1 RESIDUE 307 72 CONECT F9 1 C7 CONECT C7 4 F9 F10 F8 C6 CONECT F10 1 C7 CONECT F8 1 C7 CONECT C6 3 C7 C11 C5 CONECT C11 3 C6 C1 H11 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C1 H3 CONECT C1 3 C11 C3 N2 CONECT N2 3 C1 C12 C16 CONECT C12 3 N2 C13 H12 CONECT C16 3 N2 C20 C15 CONECT C20 3 C16 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C15 3 C16 C17 C13 CONECT C17 3 C18 C15 H17 CONECT C13 3 C12 C15 C14 CONECT C14 4 C13 N21 H141 H142 CONECT N21 3 C14 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 4 N21 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C28 C26 CONECT C28 4 N25 H281 H282 H283 CONECT C26 4 N25 C27 H261 H262 CONECT C27 3 C26 C29 C33 CONECT C29 3 C27 O30 H29 CONECT O30 2 C29 C31 CONECT C31 3 O30 C32 C40 CONECT C32 3 C31 C35 C33 CONECT C35 3 C32 C36 H35 CONECT C33 3 C27 C32 O34 CONECT O34 1 C33 CONECT C40 3 C31 C38 H40 CONECT C38 3 C40 C39 C36 CONECT C39 4 C38 H391 H392 H393 CONECT C36 3 C35 C38 C37 CONECT C37 4 C36 H371 H372 H373 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET 307 72 HETNAM 307 6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-(TRIFLUOROMETHY HETNAM 2 307 L)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]ETHYL}AMINO)METHYL HETNAM 3 307 ]-4H-CHROMEN-4-ONE FORMUL 307 C32 H32 F3 N3 O2 RESIDUE 312 55 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31B CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 1 CWX CONECT C6X 4 CVX C7X H42A H42B CONECT C7X 3 C6X O8X O9X CONECT O8X 1 C7X CONECT O9X 1 C7X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B O2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT O2B 2 C2B CME CONECT CME 4 O2B HME1 HME2 HME3 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31B 1 CVX CONECT H42A 1 C6X CONECT H42B 1 C6X CONECT HC4' 1 C4' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HME1 1 CME CONECT HME2 1 CME CONECT HME3 1 CME END HET 312 55 HETSYN 312 CRA_17312 HETNAM 312 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'- HETNAM 2 312 METHOXY-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE FORMUL 312 C25 H20 N4 O6 2- RESIDUE 326 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 S7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N11 CONECT C6 3 C1 C5 C17 CONECT S7 4 C2 O8 O9 O10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT O10 2 S7 H10 CONECT N11 3 C5 N12 C15 CONECT N12 2 N11 C13 CONECT C13 3 N12 C14 C21 CONECT C14 3 C13 C15 N20 CONECT C15 3 N11 C14 O17 CONECT C17 4 C6 H171 H172 H173 CONECT O17 2 C15 H17 CONECT N19 2 N20 C25 CONECT N20 2 C14 N19 CONECT C21 4 C13 H211 H212 H213 CONECT O22 2 C23 H22 CONECT C23 3 O22 C24 O26 CONECT C24 3 C23 C25 C27 CONECT C25 3 N19 C24 C30 CONECT O26 1 C23 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 S31 CONECT C30 3 C25 C29 H30 CONECT S31 4 C29 O32 O33 O34 CONECT O32 1 S31 CONECT O33 1 S31 CONECT O34 2 S31 H34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 O10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 O22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H34 1 O34 END HET 326 49 HETSYN 326 2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PY HETSYN 2 326 RAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID HETNAM 326 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1 HETNAM 2 326 H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID FORMUL 326 C18 H16 N4 O9 S2 RESIDUE 32P 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT S1 4 O1 O2 O3 C7 CONECT O1 2 S1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C7 4 C5 S1 H71 H72 CONECT C8 3 O1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT O4 2 C10 C15 CONECT C14 3 C12 N2 O6 CONECT C15 4 O4 C16 H151 H152 CONECT C16 3 C15 N1 O5 CONECT N1 3 C16 C22 HN1 CONECT O5 1 C16 CONECT N2 3 C14 C17 HN2 CONECT O6 1 C14 CONECT C17 4 N2 C18 C25 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C20 C23 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 N1 C21 H221 H222 CONECT N3 3 C23 HN31 HN32 CONECT C23 4 C19 N3 H231 H232 CONECT C24 3 C25 C29 H24 CONECT C25 3 C17 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 F1 CONECT C29 3 C24 C28 H29 CONECT F1 1 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET 32P 74 HETNAM 32P 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUO HETNAM 2 32P ROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFO HETNAM 3 32P NATE FORMUL 32P C29 H34 F1 N3 O6 S1 RESIDUE 32S 24 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 SEL CONECT CE2 3 CD2 NE1 CZ2 CONECT SEL 2 CD2 CZ3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CZ3 HZ2 CONECT CZ3 3 SEL CZ2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET 32S 24 HETNAM 32S (S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)-PROPIONI HETNAM 2 32S C ACID FORMUL 32S C9 H10 N2 O2 Se1 RESIDUE 32T 24 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 SUL CONECT CE2 3 CD2 NE1 CZ2 CONECT SUL 2 CD2 CZ3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CZ3 HZ2 CONECT CZ3 3 SUL CZ2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET 32T 24 HETNAM 32T (S)-2-AMINO-3-(4H-THIENO[3,2-B]-PYRROL-6-YL)-PROPIONIC HETNAM 2 32T ACID FORMUL 32T C9 H10 N2 O2 S1 RESIDUE 330 51 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 O1 N1 CONECT C6 3 C3 N1 O2 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 O5 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C4 C14 C15 CONECT C14 3 C1 C13 N2 CONECT C15 3 C13 C16 C17 CONECT C16 3 C15 C18 N2 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 O3 CONECT C20 3 C18 C19 H20 CONECT C21 4 C22 N2 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 O4 H231 H232 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT O2 1 C6 CONECT O3 2 C19 HO3 CONECT O5 2 C8 C24 CONECT C24 4 O5 H241 H242 H243 CONECT N2 3 C14 C16 C21 CONECT O4 2 C23 HO4 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HO4 1 O4 END HET 330 51 HETNAM 330 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROL HETNAM 2 330 O[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE FORMUL 330 C24 H20 N2 O5 RESIDUE 331 71 CONECT C1 3 N2 C3 C4 CONECT N2 3 C1 C5 H36 CONECT C3 3 C1 C6 F7 CONECT C4 3 C1 C8 H37 CONECT C5 3 N2 N9 O10 CONECT C6 3 C3 C11 H38 CONECT F7 1 C3 CONECT C8 3 C4 C11 H39 CONECT N9 3 C5 C12 C13 CONECT O10 1 C5 CONECT C11 3 C6 C8 F14 CONECT C12 4 N9 C15 H40 H41 CONECT C13 4 N9 C16 H42 H43 CONECT F14 1 C11 CONECT C15 4 C12 C17 H44 H45 CONECT C16 4 C13 C18 H46 H47 CONECT C17 3 C15 C19 C20 CONECT C18 4 C16 C21 H48 H49 CONECT C19 3 C17 C22 H50 CONECT C20 3 C17 C23 H51 CONECT C21 4 C18 C24 H52 H53 CONECT C22 3 C19 C25 H54 CONECT C23 3 C20 C25 H55 CONECT C24 4 C21 C26 H56 H57 CONECT C25 3 C22 C23 O27 CONECT C26 4 C24 C28 H58 H59 CONECT O27 2 C25 C29 CONECT C28 4 C26 H60 H61 H62 CONECT C29 4 O27 C30 C31 C32 CONECT C30 3 C29 O33 O34 CONECT C31 4 C29 C35 H63 H64 CONECT C32 4 C29 H65 H66 H67 CONECT O33 2 C30 H33 CONECT O34 1 C30 CONECT C35 4 C31 H69 H70 H71 CONECT H36 1 N2 CONECT H37 1 C4 CONECT H38 1 C6 CONECT H39 1 C8 CONECT H40 1 C12 CONECT H41 1 C12 CONECT H42 1 C13 CONECT H43 1 C13 CONECT H44 1 C15 CONECT H45 1 C15 CONECT H46 1 C16 CONECT H47 1 C16 CONECT H48 1 C18 CONECT H49 1 C18 CONECT H50 1 C19 CONECT H51 1 C20 CONECT H52 1 C21 CONECT H53 1 C21 CONECT H54 1 C22 CONECT H55 1 C23 CONECT H56 1 C24 CONECT H57 1 C24 CONECT H58 1 C26 CONECT H59 1 C26 CONECT H60 1 C28 CONECT H61 1 C28 CONECT H62 1 C28 CONECT H63 1 C31 CONECT H64 1 C31 CONECT H65 1 C32 CONECT H66 1 C32 CONECT H67 1 C32 CONECT H33 1 O33 CONECT H69 1 C35 CONECT H70 1 C35 CONECT H71 1 C35 END HET 331 71 HETSYN 331 GW2331 HETNAM 331 (2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL]-1-HEPTYLUREIDO)ETH HETNAM 2 331 YL]PHENOXY)-2-METHYLBUTYRIC ACID FORMUL 331 C27 H36 F2 N2 O4 RESIDUE 333 42 CONECT C36 3 C35 C31 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 H381 H382 CONECT O37 2 C38 C34 CONECT C34 3 C35 O37 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C36 C32 O28 CONECT O28 2 C31 C23 CONECT C23 3 O28 N22 C24 CONECT N22 2 C23 C21 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C21 CONECT C21 3 N22 N26 O17 CONECT O17 2 C21 C14 CONECT C14 3 O17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET 333 42 HETNAM 333 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHEN HETNAM 2 333 OXY]PYRIMIDINE FORMUL 333 C20 H14 N4 O4 RESIDUE 334 34 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' H32' H33' H34' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' BR5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT BR5' 1 C5' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H32' 1 CV' CONECT H33' 1 CV' CONECT H34' 1 CV' CONECT HC4' 1 C4' END HET 334 34 HETSYN 334 CRA_9334 HETNAM 334 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROM HETNAM 2 334 O-4-METHYLBENZENOLATE FORMUL 334 C15 H13 Br1 N4 O1 RESIDUE 335 69 CONECT C32 4 C33 C1 H321 H322 CONECT C33 3 C32 C4A C4B CONECT C4A 3 C33 C5A H4A CONECT C4B 3 C33 C5B H4B CONECT C5A 3 C4A C36 H5A CONECT C5B 3 C4B C36 H5B CONECT C36 3 C5A C5B C37 CONECT C37 4 C36 F38 F39 P40 CONECT F38 1 C37 CONECT F39 1 C37 CONECT P40 4 C37 O41 O42 O43 CONECT O41 2 P40 H41 CONECT O42 2 P40 H42 CONECT O43 1 P40 CONECT C1 4 C32 C12 C51 N61 CONECT C12 4 C1 C13 H121 H122 CONECT C13 3 C12 C1A C1B CONECT C1A 3 C13 C2A H1A CONECT C1B 3 C13 C2B H1B CONECT C2A 3 C1A C16 H2A CONECT C2B 3 C1B C16 H2B CONECT C16 3 C2A C2B C17 CONECT C17 4 C16 F18 F19 P20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT P20 4 C17 O21 O22 O23 CONECT O21 2 P20 H21 CONECT O22 2 P20 H22 CONECT O23 1 P20 CONECT C51 3 C1 C6A C6B CONECT C6A 3 C51 C53 H6A CONECT C6B 3 C51 C54 H6B CONECT C55 3 C53 C54 H55 CONECT C53 3 C6A C55 H53 CONECT C54 3 C6B C55 H54 CONECT N61 3 C1 N62 C7B CONECT N62 2 N61 N63 CONECT N63 2 N62 C7A CONECT C7A 3 N63 C7B C8A CONECT C7B 3 N61 C7A C8B CONECT C8A 3 C7A C9A H8A CONECT C8B 3 C7B C9B H8B CONECT C9A 3 C8A C9B H9A CONECT C9B 3 C8B C9A H9B CONECT H321 1 C32 CONECT H322 1 C32 CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H41 1 O41 CONECT H42 1 O42 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H21 1 O21 CONECT H22 1 O22 CONECT H6A 1 C6A CONECT H6B 1 C6B CONECT H55 1 C55 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H8A 1 C8A CONECT H8B 1 C8B CONECT H9A 1 C9A CONECT H9B 1 C9B END HET 335 69 HETNAM 335 [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSP HETNAM 2 335 HONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)MET HETNAM 3 335 HYLPHOSPHONIC ACID FORMUL 335 C29 H25 F4 N3 O6 P2 RESIDUE 336 67 CONECT C1 4 N12 C13 H11 H12 CONECT C4 4 C6 C13 C33 H4 CONECT C6 4 C4 C9 H61 H62 CONECT C9 4 C6 N12 H91 H92 CONECT N12 3 C1 C9 C65 CONECT C13 4 C1 C4 H131 H132 CONECT CL16 1 C19 CONECT C17 3 C29 C41 H17 CONECT C19 3 CL16 C20 C35 CONECT C20 3 C19 C42 H20 CONECT C22 4 C25 C42 H221 H222 CONECT C25 4 C22 C41 H251 H252 CONECT C28 3 C35 BR38 C40 CONECT C29 3 C17 C30 BR37 CONECT C30 3 C29 N32 H30 CONECT N32 2 C30 C39 CONECT C33 4 C4 C39 C40 H33 CONECT C35 3 C19 C28 H35 CONECT BR37 1 C29 CONECT BR38 1 C28 CONECT C39 3 N32 C33 C41 CONECT C40 3 C28 C33 C42 CONECT C41 3 C17 C25 C39 CONECT C42 3 C20 C22 C40 CONECT C43 4 C46 C49 H431 H432 CONECT C46 4 C43 N54 H461 H462 CONECT C49 4 C43 C51 C61 H49 CONECT C51 4 C49 C58 H511 H512 CONECT N54 3 C46 C55 C58 CONECT C55 3 N54 N56 O57 CONECT N56 3 C55 H561 H562 CONECT O57 1 C55 CONECT C58 4 C51 N54 H581 H582 CONECT C61 4 C49 C65 H611 H612 CONECT O64 1 C65 CONECT C65 3 N12 C61 O64 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H49 1 C49 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H561 1 N56 CONECT H562 1 N56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H611 1 C61 CONECT H612 1 C61 END HET 336 67 HETSYN 336 SCH66336 HETNAM 336 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5, HETNAM 2 336 6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOE HETNAM 3 336 THYL}PIPERIDINE-1-CARBOXAMIDE FORMUL 336 C27 H31 Br2 Cl1 N4 O2 RESIDUE 338 32 CONECT C1 3 C2 C6 O30 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O10 2 C3 C11 CONECT C11 3 O10 N12 C13 CONECT N12 2 C4 C11 CONECT C13 3 C11 C15 C19 CONECT C15 3 C13 C16 C23 CONECT C16 3 C15 C17 C26 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C23 3 C15 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 O31 CONECT O30 2 C1 H30 CONECT O31 2 C26 H31 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H30 1 O30 CONECT H31 1 O31 END HET 338 32 HETNAM 338 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL FORMUL 338 C17 H11 N1 O3 RESIDUE 339 91 CONECT CX 3 CY CZ OX CONECT CY 4 CX N1 C2 HY CONECT CZ 3 CX N9 S12 CONECT OX 1 CX CONECT N1 3 CY C15 HN1 CONECT C2 4 CY C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 N7 N8 H6 CONECT N7 3 C6 HN71 HN72 CONECT N8 3 C6 HN81 HN82 CONECT N9 2 CZ C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 S12 H11 CONECT S12 2 CZ C11 CONECT N13 3 C14 C22 H13 CONECT C14 4 N13 C15 C17 H14 CONECT C15 3 N1 C14 O16 CONECT O16 1 C15 CONECT C17 4 C14 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT N20 3 C21 C31 H20 CONECT C21 4 N20 C22 C24 H21 CONECT C22 3 N13 C21 O23 CONECT O23 1 C22 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 H27 CONECT C28 3 N27 N29 O30 CONECT N29 3 C28 H291 H292 CONECT O30 1 C28 CONECT C31 3 N20 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C35 C42 H34 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 BR41 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT BR41 1 C38 CONECT C42 4 C34 H421 H422 H423 CONECT HY 1 CY CONECT HN1 1 N1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H33 1 N33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET 339 91 HETNAM 339 (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-( HETNAM 2 339 (S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO) HETNAM 3 339 -3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE FORMUL 339 C29 H45 Br1 N10 O5 S1 RESIDUE 33A 44 CONECT C2 3 C3 C7 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 C9 C13 CONECT CL1 1 C2 CONECT C9 3 C8 N10 H9 CONECT N10 3 C9 N12 HN10 CONECT N12 2 N10 C13 CONECT C13 3 C8 N12 C14 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 N16 H15 CONECT N16 3 C15 C18 HN16 CONECT C18 3 N16 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 3 C18 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H15 1 C15 CONECT HN16 1 N16 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 33A 44 HETNAM 33A N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRR HETNAM 2 33A OLE-2-CARBOXAMIDE FORMUL 33A C21 H17 Cl1 N4 O1 RESIDUE 33P 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N7 H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4A H5A1 H5A2 CONECT O4A 2 C5A PA CONECT PA 4 O4A O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA HOA3 CONECT PB 4 O1B O2B O3B O4B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT N7 3 C4A C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O4B C10 H9 CONECT O4B 2 PB C9 CONECT C10 4 C9 H101 H102 H103 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 33P 44 HETNAM 33P {3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4- HETNAM 2 33P YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID FORMUL 33P C11 H20 N2 O9 P2 RESIDUE 340 40 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 O44 CONECT N7 3 C3 C8 C12 CONECT C8 3 N7 C9 C37 CONECT C9 3 C4 C8 C19 CONECT O10 1 C5 CONECT O11 1 C2 CONECT C12 4 N7 H121 H122 H123 CONECT C19 4 C9 O20 H191 H192 CONECT O20 2 C19 C24 CONECT C24 3 O20 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C24 C28 H291 CONECT C37 4 C8 H371 H372 H373 CONECT O44 2 C6 C45 CONECT C45 4 O44 H451 H452 H453 CONECT H11 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET 340 40 HETNAM 340 5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7-DION HETNAM 2 340 E FORMUL 340 C18 H17 N1 O4 RESIDUE 342 51 CONECT C36 3 C35 C31 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 H381 H382 CONECT O37 2 C38 C34 CONECT C34 3 C35 O37 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C36 C32 C27 CONECT C27 4 C31 N23 H271 H272 CONECT N23 3 C27 C22 C24 CONECT C22 4 N23 C21 H221 H222 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C21 H261 H262 CONECT C21 4 C22 C26 O17 H21 CONECT O17 2 C21 C14 CONECT C14 3 O17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H21 1 C21 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET 342 51 HETNAM 342 (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1 HETNAM 2 342 -YL)PHENOXY]PIPERIDINE FORMUL 342 C22 H23 N3 O3 RESIDUE 344 22 CONECT N4 2 C9 C6 CONECT C9 3 N4 N5 H9 CONECT N5 3 C9 C1 HN5 CONECT C1 3 N5 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 N4 C1 C5 CONECT H9 1 C9 CONECT HN5 1 N5 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 END HET 344 22 HETNAM 344 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE FORMUL 344 C9 H7 N5 O1 RESIDUE 345 48 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O11 2 C1 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S22 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT S22 4 C15 O23 O24 C25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT C25 4 S22 C26 C30 C39 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT C39 4 C25 C40 H391 H392 CONECT C40 3 C39 N43 O44 CONECT N43 3 C40 O45 HN CONECT O44 1 C40 CONECT O45 2 N43 HO CONECT CL4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HN 1 N43 CONECT HO 1 O45 END HET 345 48 HETNAM 345 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-4-METHYL-TETRA HETNAM 2 345 HYDRO-PYRAN;COMPOUND WITH N-HYDROXY-ACETAMIDE FORMUL 345 C19 H20 Cl1 N1 O6 S1 RESIDUE 346 54 CONECT F30 1 C12 CONECT C12 3 F30 C13 C11 CONECT C13 3 C12 O25 C8 CONECT O25 2 C13 C26 CONECT C26 4 O25 C27 C31 H26 CONECT C27 4 C26 C29 H272 H271 CONECT C29 4 C27 O28 H292 H291 CONECT O28 2 C29 C31 CONECT C31 4 C26 O28 H312 H311 CONECT C8 3 C13 C9 H8 CONECT C9 3 C8 O23 C10 CONECT O23 2 C9 C24 CONECT C24 4 O23 C30 H241 H242 CONECT C30 4 C24 H303 H302 H301 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 C14 CONECT C14 4 C11 C15 N3 H14 CONECT C15 3 C14 O2 O1 CONECT O2 1 C15 CONECT O1 2 C15 H1 CONECT N3 3 C14 C1 H33 CONECT C1 3 N3 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 C5 CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 H12 H11 CONECT N2 2 C7 H21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H26 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H8 1 C8 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H1 1 O1 CONECT H33 1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H12 1 N1 CONECT H11 1 N1 CONECT H21 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 END HET 346 54 HETSYN 346 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-F HETSYN 2 346 LUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC ACI HETSYN 3 346 D HETNAM 346 (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3- HETNAM 2 346 [(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID FORMUL 346 C21 H24 F1 N3 O5 RESIDUE 348 67 CONECT N1 3 C3 H1N1 H1N2 CONECT C3 3 N1 N2 C4 CONECT N2 2 C3 H2N CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 H281 H282 H283 CONECT C26 3 C30 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C41 C42 H18 CONECT C41 4 C18 H411 H412 H413 CONECT C42 4 C18 H421 H422 H423 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2N 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET 348 67 HETNAM 348 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)- HETNAM 2 348 3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARB HETNAM 3 348 OXIMIDAMIDE FORMUL 348 C27 H34 N4 O2 RESIDUE 34A 20 CONECT N1 3 C1 HN11 HN12 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C5 H81 H82 H83 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 34A 20 HETNAM 34A 3,4-DIMETHYLANILINE FORMUL 34A C8 H11 N1 RESIDUE 34B 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N2' CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4' CONECT C5 3 C4 C6 C5' CONECT C6 3 N1 C5 C6' CONECT N2' 3 C2 H2'1 H2'2 CONECT N4' 3 C4 H4'1 H4'2 CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HB3 1 B3 CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB8 1 B8 CONECT HB9 1 B9 CONECT HB10 1 B10 CONECT H2C 1 C2C CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C5' 4 C5 C1C H5'1 H5'2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HB11 1 B11 CONECT HB12 1 B12 END HET 34B 42 HETNAM 34B 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE FORMUL 34B C8 H20 B10 N4 RESIDUE 34C 28 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 HC41 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 O1 CONECT C7 4 C3 C8 HC71 HC72 CONECT C8 3 C7 O2 O3 CONECT C9 4 C10 O1 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT O1 2 C6 C9 CONECT O2 1 C8 CONECT O3 2 C8 HXT CONECT HC21 1 C2 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HXT 1 O3 END HET 34C 28 HETNAM 34C (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID FORMUL 34C C11 H13 Cl1 O3 RESIDUE 34D 17 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C1 3 C2 C6 C CONECT C6 3 C5 C1 H6 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HA CONECT O5 2 C5 H5 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HA 1 O2 CONECT H5 1 O5 END HET 34D 17 HETNAM 34D 3,5-DIHYDROXYBENZOATE FORMUL 34D C7 H6 O4 RESIDUE 34P 64 CONECT C1 3 C2 S5 H1 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 C7 CONECT S5 2 C1 C4 CONECT C6 3 C2 N28 N29 CONECT C7 4 C4 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 N15 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C11 C14 C16 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 N19 C21 H18 CONECT N19 3 C18 C20 HN19 CONECT C20 4 N19 C30 H201 H202 CONECT C21 4 C18 C22 H211 H212 CONECT C22 4 C21 C23 C27 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C22 C26 H271 H272 CONECT N28 2 C6 HN28 CONECT N29 3 C6 H291 H292 CONECT C30 3 C20 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 HO32 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN28 1 N28 CONECT H291 1 N29 CONECT H292 1 N29 CONECT HO32 1 O32 END HET 34P 64 HETNAM 34P N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMIN HETNAM 2 34P O(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE FORMUL 34P C21 H32 N6 O4 S1 RESIDUE 34Z 15 CONECT CL4 1 C4 CONECT C4 3 CL4 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 CL3 C2 CONECT CL3 1 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C CONECT C 3 C1 O2 O1 CONECT O2 1 C CONECT O1 2 C H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 O1 END HET 34Z 15 HETNAM 34Z 3,4-dichlorobenzoate FORMUL 34Z C7 H4 Cl2 O2 RESIDUE 354 57 CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N2 N1 N3 CONECT N1 2 C2 C8A CONECT C8A 3 N1 C4A C8 CONECT C4A 3 C8A C5 C4 CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 S9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C8A C7 H8 CONECT S9 4 C6 O91 O9 N10 CONECT O91 2 S9 H91 CONECT O9 2 S9 HO9 CONECT N10 3 S9 C11 H10 CONECT C11 3 N10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 C17 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C17 4 C14 O17 N H17 CONECT O17 2 C17 H1 CONECT N 3 C17 CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA O OT CONECT O 2 C HO CONECT OT 1 C CONECT C4 3 C4A O4 N3 CONECT O4 2 C4 HO4 CONECT N3 2 C2 C4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 O91 CONECT HO9 1 O9 CONECT H10 1 N10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H1 1 O17 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT HO 1 O CONECT HO4 1 O4 END HET 354 57 HETNAM 354 N-[(S)-(4-{[(2-AMINO-4-HYDROXYQUINAZOLIN-6-YL)(DIHYDROX HETNAM 2 354 Y)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY)METHYL]-L-G HETNAM 3 354 LUTAMIC ACID FORMUL 354 C20 H23 N5 O8 S1 RESIDUE 356 63 CONECT C1 3 N2 C3 C4 CONECT N2 3 C1 C5 C6 CONECT C3 3 C1 N7 N8 CONECT C4 3 C1 N9 O10 CONECT C5 3 N2 N7 N11 CONECT C6 4 N2 C12 H61 H62 CONECT N7 2 C3 C5 CONECT N8 3 C3 C13 C14 CONECT N9 3 C4 C13 C15 CONECT O10 1 C4 CONECT N11 3 C5 C16 C17 CONECT C12 2 C6 C18 CONECT C13 3 N8 N9 O19 CONECT C14 4 N8 H141 H142 H143 CONECT C15 4 N9 C20 H151 H152 CONECT C16 4 N11 C21 H161 H162 CONECT C17 4 N11 C22 H171 H172 CONECT C18 2 C12 C23 CONECT O19 1 C13 CONECT C20 3 C15 N24 N25 CONECT C21 4 C16 C26 N27 H21 CONECT C22 4 C17 C26 H221 H222 CONECT C23 4 C18 H231 H232 H233 CONECT N24 2 C20 C28 CONECT N25 2 C20 C29 CONECT C26 4 C21 C22 H261 H262 CONECT N27 3 C21 H271 H272 CONECT C28 3 N24 C30 C31 CONECT C29 3 N25 C30 C32 CONECT C30 3 C28 C29 C33 CONECT C31 3 C28 C34 H31 CONECT C32 4 C29 H321 H322 H323 CONECT C33 3 C30 C35 H33 CONECT C34 3 C31 C35 H34 CONECT C35 3 C33 C34 H35 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 356 63 HETNAM 356 8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl HETNAM 2 356 -1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-pur HETNAM 3 356 ine-2,6-dione FORMUL 356 C25 H28 N8 O2 RESIDUE 357 52 CONECT C2 3 C3 O8 N1 CONECT C3 3 C2 C4 N1' CONECT C4 3 C3 C5 C7' CONECT C5 3 C4 C10 C6 CONECT O8 1 C2 CONECT C10 4 C5 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C1' 3 C7' C6B C2B CONECT C7' 4 C4 C1' H7'1 H7'2 CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 H71 H72 H73 CONECT N1 3 C2 C6 HN1 CONECT N1' 3 C3 C6' C2' CONECT C6' 4 N1' H6'1 H6'2 H6'3 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' O4' H3'1 H3'2 CONECT O4' 2 C3' C5' CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT C6B 3 C1' C5B H6' CONECT C5B 3 C6B C4' H5' CONECT C4' 3 C5B C3B H4' CONECT C3B 3 C4' C8' C2B CONECT C8' 4 C3B H8'1 H8'2 H8'3 CONECT C2B 3 C1' C3B H2' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN1 1 N1 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H6' 1 C6B CONECT H5' 1 C5B CONECT H4' 1 C4' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H2' 1 C2B END HET 357 52 HETNAM 357 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-M HETNAM 2 357 ETHYLBENZYL)PYRIDIN-2(1H)-ONE FORMUL 357 C20 H28 N2 O2 RESIDUE 358 55 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL2 C6 CONECT CL2 1 C5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 C7 C11 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 N1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C22 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 F1 C20 CONECT F1 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 F2 CONECT F2 1 C21 CONECT C22 4 C13 C23 C26 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N2 H241 H242 CONECT N2 3 C24 C25 HN2 CONECT C25 4 N2 C26 H251 H252 CONECT C26 4 C22 C25 H261 H262 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN2 1 N2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET 358 55 HETNAM 358 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERID HETNAM 2 358 IN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE FORMUL 358 C26 H22 Cl2 F2 N2 O1 RESIDUE 35G 35 CONECT P 4 O1P O2P O5' O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 35G 35 HETNAM 35G GUANOSINE-3',5'-MONOPHOSPHATE FORMUL 35G C10 H12 N5 O7 P1 RESIDUE 364 49 CONECT CAM 3 CAI CAV HAM CONECT CAI 3 CAM CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAN HAJ CONECT CAN 3 CAJ CAV HAN CONECT CAV 3 CAM CAN CAW CONECT CAW 3 CAV CAS CAO CONECT CAS 3 CAW CAX HAS CONECT CAO 3 CAW CAK HAO CONECT CAK 3 CAO CAP HAK CONECT CAP 3 CAK CAX HAP CONECT CAX 3 CAS CAP CAY CONECT CAY 3 CAX CAT CAQ CONECT CAT 3 CAY NAZ HAT CONECT CAQ 3 CAY CAL HAQ CONECT CAL 3 CAQ CAR HAL CONECT CAR 3 CAL NAZ HAR CONECT NAZ 3 CAT CAR CAU CONECT CAU 4 NAZ CBA HAU1 HAU2 CONECT CBA 4 CAU PBB PBC OAC CONECT PBB 4 CBA OAD OAE OAA CONECT OAD 1 PBB CONECT OAE 2 PBB HOAE CONECT OAA 2 PBB HOAA CONECT PBC 4 CBA OAF OAG OAB CONECT OAF 2 PBC HOAF CONECT OAG 2 PBC HOAG CONECT OAB 1 PBC CONECT OAC 2 CBA HOAC CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAS 1 CAS CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAP 1 CAP CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HOAE 1 OAE CONECT HOAA 1 OAA CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAC 1 OAC END HET 364 49 HETSYN 364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-BIS-PHOSPHONO-ETHYL)-P HETSYN 2 364 YRIDINIUM HETNAM 364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRID HETNAM 2 364 INIUM FORMUL 364 C19 H20 N1 O7 P2 1+ RESIDUE 367 51 CONECT C01 3 C02 C06 C10 CONECT C02 3 C01 C03 N20 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 C13 CONECT C10 3 C01 C11 H10 CONECT C11 3 C10 C14 C17 CONECT C13 3 C06 C14 H13 CONECT C14 3 C11 C13 H14 CONECT C17 3 C11 N18 N19 CONECT N18 2 C17 H18 CONECT N19 3 C17 H191 H192 CONECT N20 3 C02 C21 H20 CONECT C21 3 N20 O22 C27 CONECT O22 1 C21 CONECT C27 3 C21 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 S36 CONECT C32 3 C27 C31 H32 CONECT S36 4 C31 O38 O42 O43 CONECT O38 2 S36 C44 CONECT O42 1 S36 CONECT O43 1 S36 CONECT C44 4 O38 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 O47 H461 H462 CONECT O47 2 C46 H47 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H20 1 N20 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 O47 END HET 367 51 HETNAM 367 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL} HETNAM 2 367 AMINO)CARBONYL]BENZENESULFONATE FORMUL 367 C21 H21 N3 O5 S1 RESIDUE 368 49 CONECT C01 3 C02 C06 B07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C12 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT B07 3 C01 O08 O11 CONECT O08 2 B07 C09 CONECT C09 4 O08 C10 H091 H092 CONECT C10 4 C09 O11 C27 H10 CONECT O11 2 B07 C10 CONECT C12 4 C04 C13 O18 H12 CONECT C13 4 C12 NP4 H131 H132 CONECT NP4 3 C13 C15 HP4 CONECT C15 3 NP4 NP6 NP7 CONECT NP6 3 C15 HP61 HP62 CONECT NP7 2 C15 HP7 CONECT O18 2 C12 C19 CONECT C19 3 O18 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 NP5 H24 CONECT NP5 2 C24 C26 CONECT C26 3 C21 NP5 H26 CONECT C27 4 C10 O28 H271 H272 CONECT O28 2 C27 H28 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HP4 1 NP4 CONECT HP61 1 NP6 CONECT HP62 1 NP6 CONECT HP7 1 NP7 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 O28 END HET 368 49 HETNAM 368 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROX HETNAM 2 368 YMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINAT HETNAM 3 368 E FORMUL 368 C18 H21 B1 N4 O5 RESIDUE 371 45 CONECT O1 2 C1 C8 CONECT C1 3 O1 C2 C10 CONECT C2 3 C1 C3 O3 CONECT C3 3 C2 C9 O2 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 C16 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N1 CONECT C8 3 O1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O2 1 C3 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O5 CONECT C14 3 C13 C15 O4 CONECT C15 3 C10 C14 H15 CONECT C16 4 C5 H161 H162 H163 CONECT O3 2 C2 HO3 CONECT O4 2 C14 HO4 CONECT O5 2 C13 HO5 CONECT C17 4 C18 C19 H171 H172 CONECT C18 4 C17 N1 H181 H182 CONECT N1 3 C7 C18 S1 CONECT S1 4 N1 C19 O7 O6 CONECT C19 4 C17 S1 H191 H192 CONECT O7 1 S1 CONECT O6 1 S1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 371 45 HETNAM 371 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2- HETNAM 2 371 YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE FORMUL 371 C19 H17 N1 O7 S1 RESIDUE 373 55 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N11 CONECT N11 3 C6 C12 HN11 CONECT C12 3 N11 C13 O1 CONECT C13 3 C12 C14 C16 CONECT C14 3 C1 C13 H14 CONECT C16 3 C13 N17 C20 CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 C24 CONECT C19 3 C18 C20 C27 CONECT C20 3 C16 C19 H20 CONECT C24 3 C18 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C19 C26 H27 CONECT C31 4 C26 N32 H311 H312 CONECT N32 3 C31 C35 C39 CONECT C35 4 N32 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 C48 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 N32 C38 H391 H392 CONECT C48 4 C37 N50 H481 H482 CONECT N50 3 C48 H501 H502 CONECT O1 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN11 1 N11 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H501 1 N50 CONECT H502 1 N50 END HET 373 55 HETNAM 373 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2 HETNAM 2 373 -YL)QUINOLIN-2(1H)-ONE FORMUL 373 C24 H26 N4 O1 RESIDUE 37A 49 CONECT O6 1 C9 CONECT C9 3 O6 C6 N3 CONECT C6 4 C9 O2 C5 H6 CONECT O2 2 C6 C1 CONECT C5 4 C6 C7 O3 H5 CONECT C7 4 C5 N1 H71 H72 CONECT N1 3 C7 C21 C3 CONECT C21 3 N1 O1 N2 CONECT O1 1 C21 CONECT N2 3 C21 O4 HN2 CONECT O4 2 N2 HO4 CONECT C3 4 N1 C1 H31 H32 CONECT O3 2 C5 C1 CONECT C1 4 O2 C3 O3 H1 CONECT N3 3 C9 C12 HN3 CONECT C12 4 N3 C13 H121 H122 CONECT C13 3 C12 C15 C14 CONECT C15 3 C13 C19 H15 CONECT C19 3 C15 C17 H19 CONECT C17 3 C19 C16 C18 CONECT C16 3 C17 C14 H16 CONECT C14 3 C13 C16 H14 CONECT C18 3 C17 C11 C20 CONECT C11 3 C18 C2 H11 CONECT C2 3 C11 C4 H2 CONECT C20 3 C18 C10 H20 CONECT C10 3 C20 C4 H10 CONECT C4 3 C2 C10 H4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H20 1 C20 CONECT H10 1 C10 CONECT H4 1 C4 END HET 37A 49 HETSYN 37A (1S,5S,7R)-3-AZA-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-3,7-DIC HETSYN 2 37A ARBOXYLIC ACID 7-[(BIPHENYL-4-YLMETHYL)-AMIDE]-3-HYDROX HETSYN 3 37A YAMIDE HETNAM 37A (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8- HETNAM 2 37A DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE FORMUL 37A C20 H21 N3 O5 RESIDUE 37T 21 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 C13 C8 CONECT C13 4 N7 H131 H132 H133 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 3 C4 C12 C2 CONECT C12 4 N3 H121 H122 H123 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HN1 1 N1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 37T 21 HETSYN 37T 3,7-DIMETHYLXANTHINE, 3,7-DIMETHYLPURINE-2,6-DIONE HETNAM 37T THEOBROMINE FORMUL 37T C7 H8 N4 O2 RESIDUE 380 57 CONECT C1 3 N1 N2 C2 CONECT N1 3 C1 H1N1 H1N2 CONECT N2 2 C1 HN2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N3 C6 CONECT N3 3 C5 C11 HA CONECT C11 4 N3 C22 C12 H11 CONECT C22 3 C11 N24 O23 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT O23 1 C22 CONECT C12 3 C11 C17 C16 CONECT C17 3 C12 C19 H17 CONECT C19 3 C17 O2 C20 CONECT O2 2 C19 C24 CONECT C24 4 O2 H241 H242 H243 CONECT C20 3 C19 O3 C18 CONECT O3 2 C20 C32 CONECT C32 4 O3 H321 H322 H323 CONECT C16 3 C12 C18 H16 CONECT C18 3 C20 C16 H18 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 N3 CONECT H11 1 C11 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H7 1 C7 END HET 380 57 HETNAM 380 (2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-2 HETNAM 2 380 -(3,4-DIMETHOXYPHENYL)ACETAMIDE FORMUL 380 C24 H26 N4 O3 RESIDUE 382 55 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C15 H4 CONECT C5 4 C4 C6 H51 H52A CONECT C6 4 C1 C5 H61 H62 CONECT C15 4 C4 F17 F18 C19 CONECT F17 1 C15 CONECT F18 1 C15 CONECT C19 4 C15 N20 H191 H192 CONECT N20 3 C19 C23 H20 CONECT C23 3 N20 C24 N28 CONECT C24 3 C23 C25 N31 CONECT C25 3 C24 C26 O33 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 N28 H27 CONECT N28 2 C23 C27 CONECT N31 2 C24 C32 CONECT C32 3 N31 O33 C34 CONECT O33 2 C25 C32 CONECT C34 4 C32 C36 H341 H342 CONECT C36 3 C34 C39 C43 CONECT C39 3 C36 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C36 C42 N48 CONECT N48 3 C43 N49 C52 CONECT N49 2 N48 C50 CONECT C50 3 N49 N51 H50 CONECT N51 2 C50 C52 CONECT C52 3 N48 N51 H52 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H50 1 C50 CONECT H52 1 C52 END HET 382 55 HETSYN 382 N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H- HETSYN 2 382 1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4- HETSYN 3 382 AMINE HETNAM 382 (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO HETNAM 2 382 -2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE FORMUL 382 C22 H23 F2 N7 O1 RESIDUE 383 52 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C12 H7 CONECT C12 3 C7 C11 O13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C14 CONECT C14 4 C9 C15 H141 H142 CONECT C15 4 C14 C17 N16 H15 CONECT C17 3 C15 N19 O18 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C21 C6 H20 CONECT C21 3 C20 O23 O22 CONECT O23 2 C21 H23 CONECT O18 1 C17 CONECT N16 3 C15 H161 H162 CONECT O22 1 C21 CONECT C6 4 C20 N5 C1 H6 CONECT N5 3 C6 C4 O28 CONECT C4 4 N5 C3 O31 H4 CONECT C3 4 C4 C2 O32 H3 CONECT C2 4 C3 C1 O29 C30 CONECT C1 4 C6 C2 O64 H1 CONECT O28 2 N5 H28 CONECT O29 2 C2 H29 CONECT C30 4 C2 O31 H301 H302 CONECT O31 2 C4 C30 CONECT O32 2 C3 H32 CONECT O64 2 C1 H64 CONECT O13 2 C12 H13 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H23 1 O23 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H28 1 O28 CONECT H29 1 O29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 O32 CONECT H64 1 O64 CONECT H13 1 O13 END HET 383 52 HETSYN 383 SB-219383 HETNAM 383 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8 HETNAM 2 383 -TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACET HETNAM 3 383 IC ACID FORMUL 383 C17 H23 N3 O9 RESIDUE 385 89 CONECT C1 4 C2 C3 C4 H1 CONECT C2 4 C1 O5 O6 H2 CONECT C3 4 C1 C7 O8 H3 CONECT C4 4 C1 C9 H41 H42 CONECT O5 2 C2 C7 CONECT O6 2 C2 C9 CONECT C7 4 C3 O5 H71 H72 CONECT O8 2 C3 C10 CONECT C9 4 C4 O6 H91 H92 CONECT C10 3 O8 N11 O12 CONECT N11 3 C10 C13 HN11 CONECT O12 1 C10 CONECT C13 4 N11 C14 C15 H13 CONECT C14 4 C13 C16 H141 H142 CONECT C15 4 C13 C17 O18 H15 CONECT C16 3 C14 C19 C20 CONECT C17 4 C15 N21 H171 H172 CONECT O18 2 C15 HO18 CONECT C19 3 C16 C22 H19 CONECT C20 3 C16 C23 H20 CONECT N21 3 C17 S24 C25 CONECT C22 3 C19 C26 H22 CONECT C23 3 C20 C26 H23 CONECT S24 4 N21 C27 O28 O29 CONECT C25 4 N21 C30 H251 H252 CONECT C26 3 C22 C23 O31 CONECT C27 3 S24 C32 C33 CONECT O28 1 S24 CONECT O29 1 S24 CONECT C30 4 C25 C34 C35 H30 CONECT O31 2 C26 C36 CONECT C32 3 C27 C37 H32 CONECT C33 3 C27 C38 H33 CONECT C34 4 C30 H341 H342 H343 CONECT C35 4 C30 H351 H352 H353 CONECT C36 4 O31 C39 H361 H362 CONECT C37 3 C32 C40 O41 CONECT C38 3 C33 C40 H38 CONECT C39 3 C36 N42 C43 CONECT C40 3 C37 C38 O44 CONECT O41 2 C37 C45 CONECT N42 2 C39 C46 CONECT C43 3 C39 S47 H43 CONECT O44 2 C40 C45 CONECT C45 4 O41 O44 H451 H452 CONECT C46 3 N42 S47 C48 CONECT S47 2 C43 C46 CONECT C48 4 C46 H481 H482 H483 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET 385 89 HETNAM 385 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-3- HETNAM 2 385 [(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-HYDRO HETNAM 3 385 XY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]BENZYL}PROP HETNAM 4 385 YL]CARBAMATE FORMUL 385 C33 H41 N3 O10 S2 RESIDUE 388 36 CONECT C1 4 N10 C2 H11 H12 CONECT N10 3 C1 C11 HN10 CONECT C11 3 N10 O12 C8 CONECT O12 1 C11 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 F9 C6 CONECT F9 1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 BR8 C4 CONECT BR8 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C8 3 C11 C9 C15 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C12 3 C10 CL1 C14 CONECT CL1 1 C12 CONECT C14 3 C12 C15 H14 CONECT C15 3 C8 C14 O20 CONECT O20 2 C15 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O24 O23 CONECT O24 1 C22 CONECT O23 2 C22 HO23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN10 1 N10 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO23 1 O23 END HET 388 36 HETSYN 388 IDD388 HETNAM 388 (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPH HETNAM 2 388 ENOXY)ACETIC ACID FORMUL 388 C16 H12 Br1 Cl1 F1 N1 O4 RESIDUE 391 45 CONECT C36 3 C35 C31 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 H381 H382 CONECT O37 2 C38 C34 CONECT C34 3 C35 O37 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C36 C32 O28 CONECT O28 2 C31 C23 CONECT C23 3 O28 N22 C24 CONECT N22 2 C23 C21 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C27 N26 CONECT C27 4 C25 H271 H272 H273 CONECT N26 2 C25 C21 CONECT C21 3 N22 N26 O17 CONECT O17 2 C21 C14 CONECT C14 3 O17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET 391 45 HETNAM 391 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHEN HETNAM 2 391 OXY]-6-METHYLPYRIMIDINE FORMUL 391 C21 H16 N4 O4 RESIDUE 393 38 CONECT C1 3 N2 C5 C25 CONECT N2 3 C1 O3 O4 CONECT O3 1 N2 CONECT O4 1 N2 CONECT C5 3 C1 C6 H5 CONECT C6 3 C5 C7 C23 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O22 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CL1 C15 CONECT CL1 1 C13 CONECT C15 3 C13 C16 H15 CONECT C16 3 C10 C15 O17 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 O20 O21 CONECT O20 2 C19 HO20 CONECT O21 1 C19 CONECT O22 1 C9 CONECT C23 3 C6 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C1 C24 H25 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO20 1 O20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 393 38 HETSYN 393 IDD393 HETNAM 393 (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACE HETNAM 2 393 TIC ACID FORMUL 393 C16 H13 Cl1 N2 O6 RESIDUE 394 55 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT C7 3 C3 O71 O72 CONECT C8 3 C9 C17 H8 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 C20 C21 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C9 C23 O22 H22 CONECT C23 3 C22 N6 O23 CONECT N6 3 C6 C23 HN6 CONECT F1 1 C1 CONECT O22 2 C22 HO22 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 HO27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT HO22 1 O22 CONECT HO27 1 O72 END HET 394 55 HETSYN 394 BMS270394 HETNAM 394 R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8, HETNAM 2 394 -TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 394 C23 H26 F1 N1 O4 RESIDUE 395 55 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT C7 3 C3 O71 O72 CONECT C8 3 C9 C17 H8 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 C20 C21 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C9 C23 O22 H22 CONECT C23 3 C22 N6 O23 CONECT N6 3 C6 C23 HN6 CONECT F1 1 C1 CONECT O22 2 C22 HO22 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 HO27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT HO22 1 O22 CONECT HO27 1 O72 END HET 395 55 HETSYN 395 BMS270395 HETNAM 395 S-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8, HETNAM 2 395 -TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 395 C23 H26 F1 N1 O4 RESIDUE 397 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O23 CONECT O10 2 C3 C11 CONECT C11 3 O10 C12 C13 CONECT C12 3 C4 C11 H12 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O23 2 C6 H23 CONECT O24 2 C16 H24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 O23 CONECT H24 1 O24 END HET 397 27 HETNAM 397 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL FORMUL 397 C14 H10 O3 RESIDUE 39A 22 CONECT N6 3 C6 HN61 HN62 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 C8 C9M CONECT C8 3 N7 N9 H8 CONECT C9M 4 N9 H9M1 H9M2 H9M3 CONECT N3 3 C4 C3M C2 CONECT C3M 4 N3 H3M1 H3M2 H3M3 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H9M3 1 C9M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H2 1 C2 END HET 39A 22 HETSYN 39A 3,9-DIMETHYLADENINE HETNAM 39A 6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM FORMUL 39A C7 H10 N5 1+ RESIDUE 39B 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N2' CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4' CONECT C5 3 C4 C6 C5' CONECT C6 3 N1 C5 C6' CONECT N2' 3 C2 H2'1 H2'2 CONECT N4' 3 C4 H4'1 H4'2 CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C5' 4 C5 C1C H5'1 H5'2 CONECT B4 4 C1C B5 B10 HB4 CONECT B9 4 B10 B12 HB9 HB9A CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB9 2 B8 B9 CONECT HB10 1 B10 CONECT H2C 1 C2C CONECT HB8 1 B8 CONECT HB9A 1 B9 CONECT HB11 1 B11 CONECT HB12 1 B12 END HET 39B 41 HETNAM 39B (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL) HETNAM 2 39B -6-METHYLPYRIMIDINE FORMUL 39B C8 H20 B9 N4 RESIDUE 39E 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N2' CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4' CONECT C5 3 C4 C6 C5' CONECT C6 3 N1 C5 C6' CONECT N2' 3 C2 H2'1 HA2 CONECT N4' 3 C4 HA1 HB2 CONECT C6' 4 C6 HC1 HD2 HE3 CONECT C5' 4 C5 C1C HB1 HC2 CONECT B4 4 C1C B5 B10 HB4 CONECT B9 4 B10 B12 HB9 HB9A CONECT H2'1 1 N2' CONECT HA2 1 N2' CONECT HA1 1 N4' CONECT HB2 1 N4' CONECT HB1 1 C5' CONECT HC2 1 C5' CONECT HC1 1 C6' CONECT HD2 1 C6' CONECT HE3 1 C6' CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB9 2 B8 B9 CONECT HB10 1 B10 CONECT H2C 1 C2C CONECT HB8 1 B8 CONECT HB9A 1 B9 CONECT HB11 1 B11 CONECT HB12 1 B12 END HET 39E 41 HETNAM 39E (R)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL) HETNAM 2 39E -6-METHYLPYRIMIDINE FORMUL 39E C8 H20 B9 N4 RESIDUE 39Z 30 CONECT C3 3 C5 O4 N1 CONECT C5 3 C3 C7 C19 CONECT C6 3 C7 C11 N1 CONECT C7 3 C5 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C19 4 C5 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 C19 C26 N22 CONECT O4 1 C3 CONECT N1 2 C3 C6 CONECT O12 2 C9 HO12 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 N22 H24 CONECT N22 3 C21 C24 HN22 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO12 1 O12 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT HN22 1 N22 END HET 39Z 30 HETNAM 39Z 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-O HETNAM 2 39Z NE FORMUL 39Z C14 H12 N2 O2 RESIDUE 3A3 38 CONECT O24 2 C11 H24 CONECT C11 3 O24 O14 C19 CONECT O14 1 C11 CONECT C19 4 C11 O17 H191 H192 CONECT O17 2 C19 C15 CONECT C15 3 O17 C10 C22 CONECT C10 3 C15 C3 H10 CONECT C22 3 C15 C8 H22 CONECT C8 3 C22 C4 H8 CONECT C4 3 C8 C3 C5 CONECT C3 3 C10 C4 C1 CONECT C1 3 C3 N6 C2 CONECT N6 2 C1 O23 CONECT O23 2 N6 H23 CONECT C2 3 C1 C9 C5 CONECT C9 3 C2 C16 H9 CONECT C5 3 C4 C2 C7 CONECT C7 3 C5 C21 H7 CONECT C21 3 C7 C16 H21 CONECT C16 3 C9 C21 O18 CONECT O18 2 C16 C20 CONECT C20 4 O18 C12 H201 H202 CONECT C12 3 C20 O25 O13 CONECT O25 2 C12 H25 CONECT O13 1 C12 CONECT H24 1 O24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H8 1 C8 CONECT H23 1 O23 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H21 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 O25 END HET 3A3 38 HETNAM 3A3 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}D HETNAM 2 3A3 IACETIC ACID FORMUL 3A3 C17 H13 N1 O7 RESIDUE 3AA 75 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 2 PA HA1 CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5'1 H5'2 CONECT C4B 4 C5B O4B C3B H'4 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H'1 CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8 CONECT C2B 4 C1B O2B C3B H'2 CONECT O2B 2 C2B P2B CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B H0P2 CONECT O3X 2 P2B H0P3 CONECT C3B 4 C4B C2B O3B H'3 CONECT O3B 2 C3B HA3' CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HN1 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H15' H25' CONECT C4D 4 C5D O4D C3D HC4' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3' CONECT O3D 2 C3D HO3' CONECT C2D 4 C3D O2D C1D H2' CONECT O2D 2 C2D HO2' CONECT C1D 4 O4D C2D N1N H1' CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N HC2 CONECT C4N 3 C5N C3N HC4 CONECT C5N 3 C4N C6N HC5 CONECT C6N 3 N1N C5N HC6 CONECT C3N 3 C2N C4N N7N CONECT N7N 3 C3N HN71 HN72 CONECT HA1 1 O1A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H'4 1 C4B CONECT H'1 1 C1B CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H'2 1 C2B CONECT H0P2 1 O2X CONECT H0P3 1 O3X CONECT H'3 1 C3B CONECT HA3' 1 O3B CONECT HN1 1 O2N CONECT H15' 1 C5D CONECT H25' 1 C5D CONECT HC4' 1 C4D CONECT H3' 1 C3D CONECT HO3' 1 O3D CONECT H2' 1 C2D CONECT HO2' 1 O2D CONECT H1' 1 C1D CONECT HC2 1 C2N CONECT HC4 1 C4N CONECT HC5 1 C5N CONECT HC6 1 C6N CONECT HN71 1 N7N CONECT HN72 1 N7N END HET 3AA 75 HETSYN 3AA ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN P HETSYN 2 3AA HOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D-RIBOFURANOSYLPYR HETSYN 3 3AA IDINIUM INNER SALT HETNAM 3AA 3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE FORMUL 3AA C20 H29 N7 O16 P3 1+ RESIDUE 3AC 37 CONECT O11 2 C11 C21 CONECT C11 3 O11 C12 C16 CONECT C12 3 C11 I12 C13 CONECT I12 1 C12 CONECT C13 3 C12 O13 N14 CONECT O13 1 C13 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C51 C16 CONECT C51 4 C15 H511 H512 H513 CONECT C16 3 C11 C15 C61 CONECT C61 4 C16 C62 H611 H612 CONECT C62 4 C61 H621 H622 H623 CONECT C21 3 O11 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT N29 1 C29 CONECT C29 2 C28 N29 CONECT H14 1 N14 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 3AC 37 HETNAM 3AC (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPY HETNAM 2 3AC RIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE FORMUL 3AC C17 H15 I1 N2 O2 RESIDUE 3AD 31 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 3AD 31 HETNAM 3AD 3'-DEOXYADENOSINE FORMUL 3AD C10 H13 N5 O3 RESIDUE 3AF 73 CONECT C1 4 C2 H34 H35 H36 CONECT C2 4 C1 C3 H37 H38 CONECT C3 4 C2 C4 H40 H39 CONECT C4 4 C3 C5 N6 H41 CONECT C5 4 C4 H43 H42 H44 CONECT N6 3 C4 C7 H45 CONECT C7 4 N6 N8 C9 H7 CONECT N8 3 C7 H47 H46 CONECT C9 3 C7 C12 C10 CONECT C12 3 C9 C13 H50 CONECT C13 3 C12 C14 H51 CONECT C10 3 C9 C11 H48 CONECT C11 3 C10 C14 H49 CONECT C14 3 C13 C11 C15 CONECT C15 3 C14 O18 C16 CONECT O18 2 C15 C19 CONECT C16 3 C15 C17 H52 CONECT C17 3 C16 C19 H53 CONECT C19 3 O18 C17 C20 CONECT C20 3 C19 C23 C21 CONECT C23 3 C20 C24 H56 CONECT C24 3 C23 C25 H57 CONECT C21 3 C20 C22 H54 CONECT C22 3 C21 C25 H55 CONECT C25 3 C24 C22 C26 CONECT C26 4 C25 N27 N28 H26 CONECT N27 3 C26 H59 H58 CONECT N28 3 C26 C29 H60 CONECT C29 4 N28 C30 C31 H61 CONECT C30 4 C29 H63 H62 H64 CONECT C31 4 C29 C32 H66 H65 CONECT C32 4 C31 C33 H68 H67 CONECT C33 4 C32 H71 H69 H70 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H37 1 C2 CONECT H38 1 C2 CONECT H40 1 C3 CONECT H39 1 C3 CONECT H41 1 C4 CONECT H43 1 C5 CONECT H42 1 C5 CONECT H44 1 C5 CONECT H45 1 N6 CONECT H7 1 C7 CONECT H47 1 N8 CONECT H46 1 N8 CONECT H50 1 C12 CONECT H51 1 C13 CONECT H48 1 C10 CONECT H49 1 C11 CONECT H52 1 C16 CONECT H53 1 C17 CONECT H56 1 C23 CONECT H57 1 C24 CONECT H54 1 C21 CONECT H55 1 C22 CONECT H26 1 C26 CONECT H59 1 N27 CONECT H58 1 N27 CONECT H60 1 N28 CONECT H61 1 C29 CONECT H63 1 C30 CONECT H62 1 C30 CONECT H64 1 C30 CONECT H66 1 C31 CONECT H65 1 C31 CONECT H68 1 C32 CONECT H67 1 C32 CONECT H71 1 C33 CONECT H69 1 C33 CONECT H70 1 C33 END HET 3AF 73 HETNAM 3AF 2,5-BIS{[4-(2-PENTYL)DIAMINOMETHYL]PHENYL}FURAN FORMUL 3AF C28 H40 N4 O1 RESIDUE 3AG 37 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 HC31 HC32 HC33 CONECT C4 3 C2 C5 HC4 CONECT O1 1 P1 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 N1 HC61 HC62 CONECT N1 3 C6 C7 C9 CONECT C7 4 N1 C8 HC71 HC72 CONECT C8 4 C7 O2 HC81 HC82 CONECT C9 4 N1 HC91 HC92 HC93 CONECT O2 2 C8 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 P2 CONECT O4 1 P1 CONECT P2 4 O3 O5 O6 O7 CONECT O5 1 P2 CONECT O6 1 P2 CONECT O7 1 P2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HC4 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 END HET 3AG 37 HETSYN 3AG 3-AZA-2,3-DIHYDROGERANYL DIPHOSPHATE HETNAM 3AG 2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHA HETNAM 2 3AG TE FORMUL 3AG C9 H18 N1 O7 P2 3- RESIDUE 3AH 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 C5 CONECT C 3 CA O OXT CONECT O 1 C CONECT N1 3 N2 C5 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 N3A CONECT N4 2 C3 C5 CONECT C5 3 NE2 N1 N4 CONECT N3A 3 C3 HN31 HN32 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HN1 1 N1 CONECT HN31 1 N3A CONECT HN32 1 N3A CONECT HXT 1 OXT END HET 3AH 28 HETNAM 3AH [HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE FORMUL 3AH C8 H11 N7 O2 RESIDUE 3AL 17 CONECT C4 4 C5 N9 N3 H4 CONECT C5 3 C4 O5 N7 CONECT O5 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 HN9 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 HN11 HN12 CONECT O2 1 C2 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN3 1 N3 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 3AL 17 HETSYN 3AL (S)-ALLANTOIN HETNAM 3AL 1-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA FORMUL 3AL C4 H6 N4 O3 RESIDUE 3AN 43 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HOA1 CONECT O2A 1 PA CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' HC'4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' HC'3 CONECT N3' 3 C3' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' HC'2 CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 HC'1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA1 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HC'4 1 C4' CONECT HC'3 1 C3' CONECT H3'1 1 N3' CONECT H3'2 1 N3' CONECT HC'2 1 C2' CONECT HO'2 1 O2' CONECT HC'1 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC2 1 C2 END HET 3AN 43 HETNAM 3AN 3'-DEOXY 3'-AMINO ADENOSINE-5'-DIPHOSPHATE FORMUL 3AN C10 H16 N6 O9 P2 RESIDUE 3AP 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N3 3 C3 HN31 HN32 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET 3AP 14 HETNAM 3AP 3-AMINOPYRIDINE FORMUL 3AP C5 H7 N2 1+ RESIDUE 3AR 36 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ C1 HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C1 4 NH1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HXT 1 OXT END HET 3AR 36 HETNAM 3AR N-OMEGA-PROPYL-L-ARGININE FORMUL 3AR C9 H21 N4 O2 1+ RESIDUE 3AS 46 CONECT C1 3 C2 C20 O29 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C26 CONECT C4 3 C3 O5 C19 CONECT O5 2 C4 C6 CONECT C6 4 O5 C8 C15 H6 CONECT C8 3 C6 C9 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C13 CONECT O12 2 C11 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C8 C13 H14 CONECT C15 4 C6 C17 C25 H15 CONECT C17 4 C15 C19 C21 H17 CONECT C19 3 C4 C17 C20 CONECT C20 3 C1 C19 H20 CONECT C21 4 C17 C22 H211 H212 CONECT C22 4 C21 F23 F24 C25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT C25 4 C15 C22 H251 H252 CONECT C26 4 C3 O27 H261 H262 CONECT O27 2 C26 C28 CONECT C28 4 O27 H281 H282 H283 CONECT O29 2 C1 H29 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 O29 END HET 3AS 46 HETNAM 3AS (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methox HETNAM 2 3AS ymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8- HETNAM 3 3AS ol FORMUL 3AS C20 H20 F2 O4 RESIDUE 3AT 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2'1 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 3AT 46 HETSYN 3AT CORDYCEPIN TRIPHOSPHATE HETNAM 3AT 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE FORMUL 3AT C10 H16 N5 O12 P3 RESIDUE 3AY 16 CONECT NAA 3 C6 HAA1 HAA2 CONECT C6 3 NAA C5 N1 CONECT C5 3 C6 C4 H5 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAH N3 CONECT NAH 3 C2 HAH1 HAH2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAI CONECT NAI 3 C4 HAI1 HAI2 CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT H5 1 C5 CONECT HAH1 1 NAH CONECT HAH2 1 NAH CONECT HAI1 1 NAI CONECT HAI2 1 NAI END HET 3AY 16 HETNAM 3AY PYRIMIDINE-2,4,6-TRIAMINE FORMUL 3AY C4 H7 N5 RESIDUE 3B3 33 CONECT C1 3 C2 C1A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C4A CONECT C4A 3 N4 C4B C1A CONECT C4B 3 C4A N5 C8A CONECT N5 3 C4B C6 H5 CONECT C6 4 N5 CB H6C1 H6C2 CONECT C8A 3 C4B C9 H8A CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A N1 CONECT C1A 3 C1 C4A C10 CONECT CB 4 C6 CA O16 HB CONECT CA 4 CB N HAC1 HAC2 CONECT N 3 CA HN1 HN2 CONECT O 1 N1 CONECT OXT 1 N1 CONECT N1 3 C10 O OXT CONECT O16 2 CB H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 N5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8A 1 C8A CONECT H9 1 C9 CONECT HB 1 CB CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H16 1 O16 END HET 3B3 33 HETNAM 3B3 (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL FORMUL 3B3 C12 H14 N4 O3 RESIDUE 3BB 13 CONECT BR1 1 C2 CONECT C1 3 C2 H11 H12 CONECT C2 3 BR1 C1 C3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 END HET 3BB 13 HETSYN 3BB 3-BROMO-3-BUTEN-1-OL HETNAM 3BB 3-BROMOBUT-3-EN-1-OL FORMUL 3BB C4 H7 Br1 O1 RESIDUE 3BC 108 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C14 H9 CONECT C10 4 C9 C11 C12 C13 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 4 C10 H131 H132 H133 CONECT C14 3 C9 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C18 CONECT C17 4 N16 C20 H171 H172 CONECT C18 4 N16 C19 C24 H18 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C17 C19 C21 H20 CONECT C21 4 C19 C20 C22 C23 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT C24 3 C18 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C33 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C29 C30 H311 H312 CONECT O32 1 C33 CONECT C33 3 C27 O32 C39 CONECT O34 1 C39 CONECT N35 3 C36 C39 HN35 CONECT C36 4 N35 C37 H361 H362 CONECT C37 3 C36 O38 N40 CONECT O38 1 C37 CONECT C39 3 C33 O34 N35 CONECT N40 3 C37 C41 HN40 CONECT C41 4 N40 C42 C48 H41 CONECT C42 3 C41 C43 C44 CONECT C43 3 C42 C45 H43 CONECT C44 3 C42 C46 H44 CONECT C45 3 C43 C47 H45 CONECT C46 3 C44 C47 H46 CONECT C47 3 C45 C46 H47 CONECT C48 3 C41 O49 N50 CONECT O49 1 C48 CONECT N50 3 C48 C51 C52 CONECT C51 4 N50 H511 H512 H513 CONECT C52 4 N50 H521 H522 H523 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN35 1 N35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET 3BC 108 HETSYN 3BC N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-A HETSYN 2 3BC RGININE-N-PHENYLAMIDE HETNAM 3BC TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(CYCLOPRO HETNAM 2 3BC PYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-PHENYL-2,6,9, HETNAM 3 3BC 12-TETRAAZATRIDECAN-1-OYL]-6,6-DIMETHYL-3-AZABICYCLO[3. HETNAM 4 3BC 1.0]HEX-3-YL}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE FORMUL 3BC C38 H56 N6 O8 RESIDUE 3BN 71 CONECT C1 4 C2 C3 H11 H12A CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C1 C2 H31 H32 CONECT N1 3 C2 C4 HN1 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C5 N2 C8 H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 O2 C9 CONECT O2 1 C7 CONECT O3 2 C5 HO3 CONECT C8 4 C6 C29 H81 H82 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N3 CONECT C14 3 C9 C13 H14 CONECT C15 3 C11 O4 C22 CONECT N3 3 C13 C16 S1 CONECT O4 1 C15 CONECT C16 4 N3 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C15 C17 C21 CONECT S1 4 N3 C23 O5 O6 CONECT C23 4 S1 H231 H232 H233 CONECT O5 1 S1 CONECT O6 1 S1 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C8 C24 C28 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 3BN 71 HETNAM 3BN 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HY HETNAM 2 3BN DROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE FORMUL 3BN C29 H33 N3 O5 S1 RESIDUE 3BP 78 CONECT C15 3 O1 N17 C5 CONECT O1 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C28 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C2 H201 H202 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT N31 3 C28 C32 H31 CONECT C32 4 N31 C25 H321 H322 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H1 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C32 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT C2 3 C20 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN31 HN32 CONECT C1 4 C5 C7 H11A H12A CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 H81 H82 H83 CONECT N2 3 C26 HN21 HN22 CONECT C11 3 C7 C6 H11 CONECT C7 3 C1 C11 C3 CONECT C3 3 C7 C4 H3 CONECT C4 3 C3 C13 H4 CONECT C13 3 C4 C6 C21 CONECT C6 3 C11 C13 H6 CONECT C12 3 C10 C29 H12 CONECT C10 3 C12 C21 H10 CONECT C21 3 C13 C10 C27 CONECT C27 3 C21 C14 H27 CONECT C14 3 C27 C29 H14 CONECT C29 3 C12 C14 H29 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H16 1 C16 CONECT H1 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H27 1 C27 CONECT H14 1 C14 CONECT H29 1 C29 END HET 3BP 78 HETNAM 3BP 2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO HETNAM 2 3BP )-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAM HETNAM 3 3BP IDE) FORMUL 3BP C30 H36 N6 O5 S1 RESIDUE 3BR 11 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET 3BR 11 HETNAM 3BR 1-BROMOPROPANE FORMUL 3BR C3 H7 Br1 RESIDUE 3BT 36 CONECT CA 4 CB S HCA1 HCA2 CONECT CB 4 CA C1 HCB1 HCB2 CONECT N1 3 C HN11 HN12 CONECT N2 2 C HN21 CONECT C 3 N1 N2 S CONECT S 2 CA C CONECT C3 3 C2 C4 CD CONECT C2 3 C3 C1 H21 CONECT C1 3 CB C2 C6 CONECT C6 3 C1 C5 H61 CONECT C5 3 C6 C4 H51 CONECT C4 3 C3 C5 H41 CONECT CC 4 CD S' HCC1 HCC2 CONECT CD 4 C3 CC HCD1 HCD2 CONECT N1' 3 C' H1'1 H1'2 CONECT N2' 2 C' HN2' CONECT C' 3 N1' N2' S' CONECT S' 2 CC C' CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT H21 1 C2 CONECT H61 1 C6 CONECT H51 1 C5 CONECT H41 1 C4 CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HN2' 1 N2' END HET 3BT 36 HETSYN 3BT S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA HETNAM 3BT 2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}- HETNAM 2 3BT ISOTHIOUREA FORMUL 3BT C12 H18 N4 S2 RESIDUE 3BZ 15 CONECT CL3 1 C3 CONECT C3 3 CL3 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C CONECT C 3 C1 O2 O1 CONECT O2 1 C CONECT O1 2 C H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 O1 END HET 3BZ 15 HETNAM 3BZ 3-chlorobenzoate FORMUL 3BZ C7 H5 Cl1 O2 RESIDUE 3C3 35 CONECT N16 3 C8 H161 H162 CONECT C8 3 N16 N10 C4 CONECT N10 3 C8 O14 H10 CONECT O14 2 N10 N12 CONECT N12 3 O14 C4 H12 CONECT C4 3 C8 N12 C1 CONECT C1 3 C4 N3 N7 CONECT N3 2 C1 C2 CONECT N7 3 C1 C18 N5 CONECT C18 4 N7 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT N5 2 N7 C2 CONECT C2 3 N3 N5 C6 CONECT C6 3 C2 N13 C9 CONECT N13 3 C6 O15 H13 CONECT O15 2 N13 N11 CONECT N11 3 O15 C9 H11 CONECT C9 3 C6 N11 N17 CONECT N17 3 C9 H171 H172 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H13 1 N13 CONECT H11 1 N11 CONECT H171 1 N17 CONECT H172 1 N17 END HET 3C3 35 HETNAM 3C3 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYD HETNAM 2 3C3 RO-1,2,5-OXADIAZOL-3-AMINE) FORMUL 3C3 C9 H15 N9 O2 RESIDUE 3C4 19 CONECT O2 1 C CONECT C 3 O2 O1 CG CONECT O1 2 C HO1 CONECT CG 4 C CA HG1 HG2 CONECT CA 3 CG CD2 CD1 CONECT CD2 3 CA CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 OH CE1 CONECT OH 2 CZ HOH CONECT CL 1 CE1 CONECT CE1 3 CZ CL CD1 CONECT CD1 3 CA CE1 HD1 CONECT HO1 1 O1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HD1 1 CD1 END HET 3C4 19 HETNAM 3C4 (3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID FORMUL 3C4 C8 H7 Cl1 O3 RESIDUE 3CA 26 CONECT O1 1 C9 CONECT C9 3 O1 O91 C8 CONECT O91 2 C9 H91 CONECT C8 3 C9 C10 C7 CONECT C10 3 C8 O10 C11 CONECT O10 2 C10 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C7 C3 CONECT C7 3 C8 C13 H7 CONECT C3 3 C13 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 CL C5 CONECT CL 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL1 C1 CONECT CL1 1 C6 CONECT C1 3 C2 C6 H1 CONECT H91 1 O91 CONECT H10 1 O10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H1 1 C1 END HET 3CA 26 HETNAM 3CA 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACI HETNAM 2 3CA D FORMUL 3CA C13 H8 Cl2 O3 RESIDUE 3CB 78 CONECT C15 3 O1 N17 C5 CONECT O1 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C28 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C2 H201 H202 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT N31 3 C28 C32 H31 CONECT C32 4 N31 C25 H321 H322 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H2 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C32 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT C2 3 C20 N5 N3 CONECT N5 3 C2 HN51 HN52 CONECT N3 2 C2 HN3 CONECT C1 4 C4 C5 C3 H1 CONECT C4 4 C1 C6 H41 H42 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT C3 4 C1 H31A H32 H33 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C6 4 C4 H61 H62 H63 CONECT C8 3 C9 C7 C13 CONECT C7 3 C8 C12 H7 CONECT C12 3 C7 C10 C14 CONECT C10 3 C12 C11 H10 CONECT C11 3 C10 C13 H11 CONECT C13 3 C8 C11 H13 CONECT N2 3 C26 HN21 HN22 CONECT C14 3 C12 O2 O5 CONECT O2 2 C14 HO2 CONECT O5 1 C14 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H16 1 C16 CONECT H2 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN3 1 N3 CONECT H1 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO2 1 O2 END HET 3CB 78 HETSYN 3CB 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMO HETSYN 2 3CB YL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-B HETSYN 3 3CB ENZOIC ACID HETNAM 3CB N-[(3-CARBOXYBENZYL)SULFONYL]ISOLEUCYL-N~1~-{4-[AMINO(I HETNAM 2 3CB MINO)METHYL]BENZYL}-5-IMINOORNITHINAMIDE FORMUL 3CB C27 H37 N7 O6 S1 RESIDUE 3CH 13 CONECT C4 3 C5 C3 HC4 CONECT C5 3 C4 C6 HC5 CONECT C3 3 C4 C2 CL CONECT C6 3 C5 C1 HC6 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C6 C2 OH CONECT OH 2 C1 HO CONECT CL 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC2 1 C2 CONECT HO 1 OH END HET 3CH 13 HETNAM 3CH 3-CHLOROPHENOL FORMUL 3CH C6 H5 Cl1 O1 RESIDUE 3CL 12 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 CL5 H41 H42 CONECT CL5 1 C4 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 END HET 3CL 12 HETNAM 3CL 3-CHLOROPROPANOL FORMUL 3CL C3 H7 Cl1 O1 RESIDUE 3CM 70 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62A CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O1 2 C1 C40 CONECT O4 2 C4 HO4 CONECT C10 4 C20 O10 O50 H10 CONECT C20 4 C10 C30 O20 H20 CONECT C30 4 C20 C40 O30 H30 CONECT C40 4 O1 C30 C50 H40 CONECT C50 4 C40 C60 O50 H50 CONECT C60 4 C50 O60 H601 H602 CONECT O10 2 C10 C11 CONECT O20 2 C20 HO20 CONECT O30 2 C30 HO30 CONECT O50 2 C10 C50 CONECT O60 2 C60 HO60 CONECT C11 4 O10 C21 H111 H112 CONECT C21 4 C11 C31 H211 H212 CONECT C31 4 C21 C12 H311 H312 CONECT C12 4 C31 C22 C62 H12 CONECT C22 4 C12 C32 H6 H22 CONECT C32 4 C22 C42 H7 H32 CONECT C42 4 C32 C52 H421 H422 CONECT C52 4 C42 C62 H8 H52 CONECT C62 4 C12 C52 H9 H62 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H40 1 C40 CONECT H30 1 C30 CONECT HO30 1 O30 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H12 1 C12 CONECT H6 1 C22 CONECT H7 1 C32 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H8 1 C52 CONECT H9 1 C62 CONECT H50 1 C50 CONECT H601 1 C60 CONECT H602 1 C60 CONECT HO60 1 O60 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H52 1 C52 CONECT H62 1 C62 END HET 3CM 70 HETSYN 3CM CYCLOHEXYL-PROPYL-BETA-D-MALTOSE HETNAM 3CM 3-CYCLOHEXYLPROPYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GL HETNAM 2 3CM UCOPYRANOSIDE FORMUL 3CM C21 H38 O11 RESIDUE 3CN 13 CONECT CA 4 CB HA1 HA2 HA3 CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB ND HC1 HC2 CONECT ND 3 CC HND1 HND2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HND1 1 ND CONECT HND2 1 ND END HET 3CN 13 HETNAM 3CN 3-AMINOPROPANE FORMUL 3CN C3 H9 N1 RESIDUE 3CO 1 END HET 3CO 1 HETNAM 3CO COBALT (III) ION FORMUL 3CO Co1 3+ RESIDUE 3CP 96 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HB1 HB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT S 2 CP1 CS1 CONECT CS1 4 S CS2 HS11 HS12 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 3 CS3 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 HOS5 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HB1 1 CPB CONECT HB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HOP3 1 OP3 CONECT HN2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HN1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HOS5 1 OS5 END HET 3CP 96 HETNAM 3CP 3-CARBOXYPROPYL-COENZYME A FORMUL 3CP C25 H42 N7 O18 P3 S1 RESIDUE 3CS 80 CONECT C1 3 C2 C7 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N26 CONECT C10 4 C9 O27 H101 H102 CONECT C11 3 C12 C13 O27 CONECT C12 3 C11 C16 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 3 C12 C15 C28 CONECT C19 3 C20 C18 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C24 H21 CONECT C22 3 C24 C23 H22 CONECT C24 3 C21 C22 I25 CONECT N26 2 C9 C6 CONECT C30 4 C33 C29 H301 H302 CONECT C31 4 C33 H311 H312 H313 CONECT C32 4 C33 H321 H322 H323 CONECT C33 4 C30 C31 C32 C34 CONECT C34 4 C33 H341 H342 H343 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 N26 C5 CONECT N17 3 C15 C18 C36 CONECT C18 4 C19 N17 H181 H182 CONECT C23 3 C19 C22 H23 CONECT I25 1 C24 CONECT O27 2 C10 C11 CONECT C28 3 C16 C29 C36 CONECT C29 3 C30 C28 O35 CONECT O35 1 C29 CONECT C36 3 N17 C28 C37 CONECT C37 4 C36 C40 H371 H372 CONECT C38 4 C40 H381 H382 H383 CONECT C39 4 C40 H391 H392 H393 CONECT C40 4 C37 C38 C39 C41 CONECT C41 3 C40 O42 O43 CONECT O42 1 C41 CONECT O43 2 C41 HO43 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H23 1 C23 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HO43 1 O43 END HET 3CS 80 HETNAM 3CS 3-[3-(3,3-DIMETHYLBUTANOYL)-1-(4-IODOBENZYL)-5-(QUINOLI HETNAM 2 3CS N-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACI HETNAM 3 3CS D FORMUL 3CS C36 H37 I1 N2 O4 RESIDUE 3CY 79 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 S1 H71 H72 CONECT S1 2 C7 C8 CONECT C8 4 S1 C9 H81 H82 CONECT C9 3 C8 C10 O1 CONECT C10 4 C9 N1 C11 H10 CONECT O1 1 C9 CONECT N1 3 C10 C13 HN1 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT O3 2 C12 HO3 CONECT C13 3 N1 O4 C14 CONECT O4 1 C13 CONECT C21 3 N2 C16 C20 CONECT N2 3 C21 C14 C25 CONECT C14 4 C13 N2 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C21 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C21 C19 C22 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 N3 H24 CONECT C25 3 N2 C24 O5 CONECT O5 1 C25 CONECT N3 3 C24 C26 HN3 CONECT C26 3 N3 C27 O6 CONECT C27 4 C26 N4 C28 H27 CONECT O6 1 C26 CONECT N4 3 C27 C30 HN4 CONECT C30 3 N4 C31 O9 CONECT C31 4 C30 H311 H312 H313 CONECT O9 1 C30 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 O8 O7 CONECT O8 2 C29 HO8 CONECT O7 1 C29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO3 1 O3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT HN4 1 N4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO8 1 O8 END HET 3CY 79 HETNAM 3CY (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-O HETNAM 2 3CY XO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CAR HETNAM 3 3CY BONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID FORMUL 3CY C31 H34 N4 O9 S1 RESIDUE 3D1 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET 3D1 31 HETSYN 3D1 2'-DEOXYADENOSINE HETNAM 3D1 5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN HETNAM 2 3D1 -3-OL FORMUL 3D1 C10 H13 N5 O3 RESIDUE 3D3 23 CONECT N1 2 C3 C5 CONECT C3 3 N1 N7 C2 CONECT N7 2 C3 C9 CONECT C9 3 N7 N8 H9 CONECT N8 2 C9 C6 CONECT C6 3 N8 N13 C2 CONECT N13 3 C6 H131 H132 CONECT C2 3 C3 C6 N4 CONECT N4 3 C2 C5 H4 CONECT C5 3 N1 N4 S10 CONECT S10 2 C5 C14 CONECT C14 4 S10 C11 H141 H142 CONECT C11 3 C14 O12 N15 CONECT O12 1 C11 CONECT N15 3 C11 H151 H152 CONECT H9 1 C9 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H4 1 N4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 END HET 3D3 23 HETNAM 3D3 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE FORMUL 3D3 C7 H8 N6 O1 S1 RESIDUE 3DA 36 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT HO'2 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HOP3 1 O3P END HET 3DA 36 HETNAM 3DA 3'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL 3DA C10 H14 N5 O6 P1 RESIDUE 3DD 30 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N9 C5 C3 CONECT C1' 4 N9 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 3 C3' O4A O4B CONECT O4A 2 C4' HO4A CONECT O4B 1 C4' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO4A 1 O4A END HET 3DD 30 HETNAM 3DD (2R,3R)-4-(4-AMINO-1H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-2,3-D HETNAM 2 3DD IHYDROXYBUTANOIC ACID FORMUL 3DD C10 H12 N4 O4 RESIDUE 3DE 35 CONECT C14 3 O15 C10 O1 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C10 3 C14 C11 C8 CONECT C11 3 C10 N13 C12 CONECT N13 3 C11 N1 H13 CONECT C12 4 C11 H121 H122 H123 CONECT C8 3 C10 C9 N1 CONECT C9 4 C8 H91 H92 H93 CONECT N1 3 N13 C8 C2 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O1 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H13 1 N13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET 3DE 35 HETNAM 3DE 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETH HETNAM 2 3DE YL ESTER FORMUL 3DE C14 H17 N2 O2 1+ RESIDUE 3DG 32 CONECT N9 3 C1' C8 C4 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O2' 2 C2' H1 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1 1 O2' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 3DG 32 HETSYN 3DG 3-DEOXYGUANOSINE HETNAM 3DG 9-(3-DEOXY-BETA-D-RIBOFURANOSYL)GUANINE FORMUL 3DG C10 H13 N5 O4 RESIDUE 3DP 47 CONECT CAA 4 CAG HAA1 HAA2 HAA3 CONECT CAG 4 CAA CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAN HAL1 HAL2 CONECT CAN 4 CAL NAQ HAN1 HAN2 CONECT NAQ 4 CAN CAB CAC CAO CONECT CAB 4 NAQ HAB1 HAB2 HAB3 CONECT CAC 4 NAQ HAC1 HAC2 HAC3 CONECT CAO 4 NAQ CAM HAO1 HAO2 CONECT CAM 4 CAO CAP HAM1 HAM2 CONECT CAP 4 CAM SAR HAP1 HAP2 CONECT SAR 4 CAP OAF OAE OAD CONECT OAF 1 SAR CONECT OAE 1 SAR CONECT OAD 1 SAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP END HET 3DP 47 HETNAM 3DP 3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE FORMUL 3DP C13 H29 N1 O3 S1 RESIDUE 3DR 23 CONECT O5' 2 P C5' CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4'1 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' H1'1 H1'2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4'1 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 3DR 23 HETSYN 3DR ABASIC DIDEOXYRIBOSE HETNAM 3DR 1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE FORMUL 3DR C5 H11 O6 P1 RESIDUE 3EA 57 CONECT C13 4 C12 H131 H132 H133 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 O4 C6 CONECT O4 2 C5 N3 CONECT N3 2 O4 C2 CONECT C2 3 N3 C1 C6 CONECT C1 4 C2 F34 F33 F32 CONECT F34 1 C1 CONECT F33 1 C1 CONECT F32 1 C1 CONECT C6 3 C5 C2 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 O14 CONECT O14 2 C9 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 3 O18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 N27 CONECT C21 3 C20 C22 C25 CONECT C25 3 C21 C26 H25 CONECT C26 3 C25 N27 H26 CONECT N27 3 C22 C26 C28 CONECT C28 4 N27 C29 H281 H282 CONECT C29 3 C28 O31 O30 CONECT O31 2 C29 H31 CONECT O30 1 C29 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 O31 END HET 3EA 57 HETNAM 3EA 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-Y HETNAM 2 3EA LOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID FORMUL 3EA C24 H23 F3 N2 O5 RESIDUE 3EP 22 CONECT P1 3 C1 C3 C5 CONECT C1 4 P1 C2 H12 H11 CONECT C2 4 C1 H23 H22 H21 CONECT C3 4 P1 C4 H32 H31 CONECT C4 4 C3 H43 H42 H41 CONECT C5 4 P1 C6 H52 H51 CONECT C6 4 C5 H63 H62 H61 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H23 1 C2 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H63 1 C6 CONECT H62 1 C6 CONECT H61 1 C6 END HET 3EP 22 HETNAM 3EP TRIETHYLPHOSPHANE FORMUL 3EP C6 H15 P1 RESIDUE 3FA 14 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C3 C2 CONECT C3 3 C1 F1 C5 CONECT F1 1 C3 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 C2 H4 CONECT C2 3 C1 C4 O2 CONECT O2 2 C2 HO2 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HO2 1 O2 END HET 3FA 14 HETSYN 3FA 3-FLUOROCATECHOL HETNAM 3FA 3-FLUOROBENZENE-1,2-DIOL FORMUL 3FA C6 H5 F1 O2 RESIDUE 3FC 73 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 C31 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 C10 CONECT C10 4 O9 C11 C27 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 N13 O16 CONECT N13 2 C12 N14 CONECT N14 2 N13 C15 CONECT C15 3 N14 O16 C17 CONECT O16 2 C12 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C20 F24 F25 F26 CONECT F24 1 C23 CONECT F25 1 C23 CONECT F26 1 C23 CONECT C27 4 C10 C28 C29 C30 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C30 4 C27 H301 H302 H303 CONECT C33 3 O34 N35 C31 CONECT O34 1 C33 CONECT N35 3 C33 N36 H35 CONECT N36 3 N35 C37 C40 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 O39 H381 H382 CONECT O39 2 C38 C40 CONECT C40 3 N36 O39 O41 CONECT O41 1 C40 CONECT C31 3 C5 C33 O32 CONECT O32 1 C31 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H35 1 N35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 END HET 3FC 73 HETNAM 3FC (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3 HETNAM 2 3FC ,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3- HETNAM 3 3FC OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE FORMUL 3FC C26 H32 F3 N5 O7 RESIDUE 3FM 28 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CA CONECT CA 3 O3 OCA NCA CONECT OCA 1 CA CONECT NCA 3 CA HNC1 HNC2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HNC1 1 NCA CONECT HNC2 1 NCA CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H6 1 O6 END HET 3FM 28 HETNAM 3FM 3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE FORMUL 3FM C7 H13 N1 O7 RESIDUE 3FP 56 CONECT C1 3 C2 N N2 CONECT N1 2 C3 C CONECT C2 3 C1 C3 H2 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 F1 CONECT C4 3 C5 C9 N2 CONECT C3 3 N1 C2 N3 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C15 N3 CONECT C9 3 C4 C8 H9 CONECT C8 3 C7 C9 C21 CONECT C12 3 C11 C13 H12 CONECT C16 4 O C17 H161 H162 CONECT C14 3 C13 C15 H14 CONECT C13 3 C12 C14 O CONECT C15 3 C10 C14 H15 CONECT C 3 N1 N H CONECT N 2 C1 C CONECT N2 3 C1 C4 HA CONECT F1 1 C5 CONECT N3 3 C3 C10 H3 CONECT O 2 C16 C13 CONECT C21 4 C8 F2 F3 F4 CONECT F2 1 C21 CONECT F3 1 C21 CONECT F4 1 C21 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 N4 H181 H182 CONECT C19 4 N4 H191 H192 H193 CONECT C20 4 N4 H201 H202 H203 CONECT N4 3 C18 C19 C20 CONECT O1 2 C17 H1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H 1 C CONECT HA 1 N2 CONECT H3 1 N3 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1 1 O1 END HET 3FP 56 HETSYN 3FP 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHY HETSYN 2 3FP L)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL HETNAM 3FP (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUORO HETNAM 2 3FP METHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN HETNAM 3 3FP -2-OL FORMUL 3FP C22 H23 F4 N5 O2 RESIDUE 3FQ 59 CONECT C1 4 C2 N N2 O1L CONECT N1 3 C3 C HN1 CONECT C2 3 C1 C3 H2 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 F1 CONECT C4 3 C5 C9 N2 CONECT C3 3 N1 C2 N3 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C15 N3 CONECT C9 3 C4 C8 H9 CONECT C8 3 C7 C9 C21 CONECT C12 3 C11 C13 H12 CONECT C16 4 O C17 H161 H162 CONECT C14 3 C13 C15 H14 CONECT C13 3 C12 C14 O CONECT C15 3 C10 C14 H15 CONECT C 3 N1 N H CONECT N 2 C1 C CONECT N2 3 C1 C4 HA CONECT F1 1 C5 CONECT N3 3 C3 C10 H3 CONECT O 2 C16 C13 CONECT C21 4 C8 F2 F3 F4 CONECT F2 1 C21 CONECT F3 1 C21 CONECT F4 1 C21 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 N4 H181 H182 CONECT C19 4 N4 H191 H192 H193 CONECT C20 4 N4 H201 H202 H203 CONECT N4 3 C18 C19 C20 CONECT O1 2 C17 H1 CONECT O1L 2 C1 H1L CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H 1 C CONECT HA 1 N2 CONECT H3 1 N3 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1 1 O1 CONECT H1L 1 O1L END HET 3FQ 59 HETSYN 3FQ 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHY HETSYN 2 3FQ L)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL HETNAM 3FQ (2S)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUORO HETNAM 2 3FQ METHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN HETNAM 3 3FQ -2-OL FORMUL 3FQ C22 H25 F4 N5 O3 RESIDUE 3FT 44 CONECT C1 3 C2 C12 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O4 C9 CONECT O4 2 C3 C5 CONECT C5 4 O4 F6 F7 F8 CONECT F6 1 C5 CONECT F7 1 C5 CONECT F8 1 C5 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C13 C19 CONECT C12 3 C1 C10 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 F15 C16 CONECT F15 1 C14 CONECT C16 3 C14 N17 C18 CONECT N17 3 C16 C20 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C11 C18 H19 CONECT C20 3 N17 C21 O22 CONECT C21 3 C20 C23 C26 CONECT O22 1 C20 CONECT C23 3 C21 C24 C27 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C21 C25 H261 H262 CONECT C27 3 C23 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 O29 END HET 3FT 44 HETNAM 3FT 2-({[3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO} HETNAM 2 3FT CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID FORMUL 3FT C20 H15 F4 N1 O4 RESIDUE 3GA 33 CONECT C2 4 C3 C1 H21 H22 CONECT C3 4 C2 NE H31 H32 CONECT N 3 CA HN1A HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CZ 3 NE NH1 NH2 CONECT NE 3 C3 CZ CD CONECT C1 4 C2 CG H11 H12 CONECT CG 4 CB C1 CD HG CONECT CD 4 NE CG HD1 HD2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT HG 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET 3GA 33 HETNAM 3GA 3-PIPERIDYL-N-GUANIDINO-L-ALANINE FORMUL 3GA C9 H18 N4 O2 RESIDUE 3GC 30 CONECT N1 3 CA1 H11 H22 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 H2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 O3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HG2 CONECT O3 2 C2 H3 CONECT H11 1 N1 CONECT H22 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 SG2 CONECT H3 1 O3 END HET 3GC 30 HETNAM 3GC GAMMA-GLUTAMYLCYSTEINE FORMUL 3GC C8 H14 N2 O5 S1 RESIDUE 3GP 38 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 3GP 38 HETNAM 3GP GUANOSINE-3'-MONOPHOSPHATE FORMUL 3GP C10 H14 N5 O8 P1 RESIDUE 3GR 12 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT O1 2 C1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 3 C2 O3 H3 CONECT O3 1 C3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1 1 O1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 END HET 3GR 12 HETSYN 3GR (2R)-2,3-DIHYDROXYPROPANAL HETNAM 3GR GLYCERALDEHYDE FORMUL 3GR C3 H6 O3 RESIDUE 3HA 18 CONECT O8 2 C7 HO8 CONECT C7 3 O8 O9 C2 CONECT O9 1 C7 CONECT C2 3 C7 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O11 C3 CONECT O11 2 C4 H11 CONECT C3 3 C2 C4 N10 CONECT N10 3 C3 H101 H102 CONECT HO8 1 O8 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H11 1 O11 CONECT H101 1 N10 CONECT H102 1 N10 END HET 3HA 18 HETSYN 3HA 2-AMINO-3-HYDROXYBENZOIC ACID HETNAM 3HA 3-HYDROXYANTHRANILIC ACID FORMUL 3HA C7 H7 N1 O3 RESIDUE 3HB 16 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3 2 C3 HO3 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 END HET 3HB 16 HETNAM 3HB 3-HYDROXYBENZOIC ACID FORMUL 3HB C7 H6 O3 RESIDUE 3HC 96 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 HC41 HC42 HC43 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HO31 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 END HET 3HC 96 HETSYN 3HC 3-HYDROXYBUTYRYL-COENZYME A HETNAM 3HC 3-HYDROXYBUTANOYL-COENZYME A FORMUL 3HC C25 H42 N7 O18 P3 S1 RESIDUE 3HD 26 CONECT C1 4 C2 O5 H1 HC1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CH3 CONECT CH3 4 O3 H31 H32 H33 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HC1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H31 1 CH3 CONECT H32 1 CH3 CONECT H33 1 CH3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 3HD 26 HETNAM 3HD 3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL FORMUL 3HD C7 H14 O5 RESIDUE 3HG 18 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O3 C2 CONECT O3 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O4 O5 CONECT O4 1 C5 CONECT O5 2 C5 HO5 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 END HET 3HG 18 HETSYN 3HG 3-HYDROXYGLUTARIC ACID HETNAM 3HG 3-HYDROXYPENTANEDIOIC ACID FORMUL 3HG C5 H8 O5 RESIDUE 3HP 19 CONECT C8 3 O1 O2 C7 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT C7 4 C8 C1 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3 2 C3 HO3 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 END HET 3HP 19 HETNAM 3HP 3-HYDROXYPHENYLACETATE FORMUL 3HP C8 H8 O3 RESIDUE 3HX 39 CONECT NO 3 O2 O3 NH1 CONECT O2 1 NO CONECT O3 1 NO CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 4 CA NA H1 H2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 NO CZ HNH1 CONECT NH2 2 CZ HNH2 CONECT NA 3 C O1' C1' CONECT O1' 2 NA HO1' CONECT NB 3 C2' HNB1 HNB2 CONECT C1' 4 NA C2' H1'1 H1'2 CONECT C2' 4 NB C1' H2'1 H2'2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H1 1 C CONECT H2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HO1' 1 O1' CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET 3HX 39 HETNAM 3HX (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL} HETNAM 2 3HX -N'-NITROGUANIDINE FORMUL 3HX C8 H21 N7 O3 RESIDUE 3IB 28 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 C10 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O1 O2 CONECT O1 2 C13 HO1 CONECT O2 1 C13 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO1 1 O1 END HET 3IB 28 HETNAM 3IB 3-INDOLEBUTYRIC ACID FORMUL 3IB C12 H13 N1 O2 RESIDUE 3ID 18 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 O1 CONECT C6 3 C5 C7 O2 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O1 2 C5 H1O CONECT O2 2 C6 H2O CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H1O 1 O1 CONECT H2O 1 O2 END HET 3ID 18 HETNAM 3ID 3H-INDOLE-5,6-DIOL FORMUL 3ID C8 H7 N1 O2 RESIDUE 3IG 55 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT O3 2 C9 C14 CONECT C14 4 O3 C15 C21 C20 CONECT C15 3 C14 N5 O4 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 N6 H171 H172 CONECT N6 3 C17 C13 HN6 CONECT C13 3 N6 C19 O1 CONECT C19 4 C13 H191 H192 H193 CONECT C21 4 C14 H211 H212 H213 CONECT C20 4 C14 H201 H202 H203 CONECT O4 1 C15 CONECT O1 1 C13 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN6 1 N6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 3IG 55 HETNAM 3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHY HETNAM 2 3IG L-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAM HETNAM 3 3IG IDE FORMUL 3IG C20 H26 N6 O3 RESIDUE 3IH 97 CONECT N1 2 C1 O1 CONECT C1 3 N1 C2 C4 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O1 C35 CONECT O1 2 N1 C3 CONECT C4 3 C1 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 O3 N3 CONECT O3 1 C7 CONECT N3 3 C7 C8 HN3 CONECT C8 4 N3 C9 C12 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT C12 3 C8 O4 N4 CONECT O4 1 C12 CONECT N4 3 C12 C13 HN4 CONECT C13 4 N4 C14 C18 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C19 4 C20 C25 N5 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O6 O7 CONECT O6 1 C22 CONECT O7 2 C22 C23 CONECT C23 4 O7 C24 H231 H232 CONECT C24 3 C23 C30 C34 CONECT C25 4 C19 C26 H251 H252 CONECT C26 4 C25 C27 C29 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 N6 H281 H282 CONECT N6 3 C28 C29 HN6 CONECT C29 3 C26 N6 O8 CONECT O8 1 C29 CONECT C30 3 C24 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C24 C33 H34 CONECT C35 4 C3 H351 H352 H353 CONECT C18 3 C13 O5 N5 CONECT O5 1 C18 CONECT N5 3 C19 C18 HN5 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN6 1 N6 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HN5 1 N5 END HET 3IH 97 HETSYN 3IH (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHY HETSYN 2 3IH L-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLA HETSYN 3 3IH MINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-E HETSYN 4 3IH NOIC ACID BENZYL ESTER HETNAM 3IH N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~- HETNAM 2 3IH ((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3 HETNAM 3 3IH -YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE FORMUL 3IH C35 H48 N6 O8 RESIDUE 3IL 26 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 C15 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 O11 O12 C13 CONECT O11 2 C10 H11 CONECT O12 1 C10 CONECT C13 4 C10 O14 C15 H13 CONECT O14 2 C13 H14 CONECT C15 4 C3 C13 H151 H152 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 O11 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 END HET 3IL 26 HETSYN 3IL (2S)-2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID HETNAM 3IL 3-(INDOL-3-YL) LACTATE FORMUL 3IL C11 H11 N1 O3 RESIDUE 3IN 106 CONECT C1 4 C2 N1 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O4 2 C23 HO4 CONECT O5 1 C31 CONECT N6 2 C32 C33 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C9 N3 H81 H82 CONECT C9 4 C8 N1 H91 H92 CONECT C10 4 C11 N3 H101 H102 CONECT C11 4 C10 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT C22 4 C30 N4 C23 H22 CONECT C24 4 C23 C25 H241 H242 CONECT C27 4 C26 N8 H271 H272 CONECT C30 4 C22 C25 C29 H30 CONECT C31 3 O5 C32 N1 CONECT C32 3 N6 C31 C36 CONECT C33 3 N6 C34 CL1 CONECT C34 3 C33 N7 N5 CONECT C35 4 N8 C37 H351 H352 CONECT N1 3 C1 C9 C31 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C7 N2 C5 C6 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT N3 3 C2 C8 C10 CONECT O2 2 C11 HO2 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 H18 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C23 4 O4 C22 C24 H23 CONECT C25 4 C24 C30 H251 H252 CONECT C29 4 C30 H291 H292 H293 CONECT N7 2 C34 C36 CONECT C36 3 C32 N7 H36 CONECT CL1 1 C33 CONECT C26 4 C27 N5 H261 H262 CONECT N8 3 C27 C35 C28 CONECT C37 4 C35 N5 H371 H372 CONECT N5 3 C34 C26 C37 CONECT C28 4 N8 H281 H282 H283 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H36 1 C36 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 3IN 106 HETNAM 3IN N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-T HETNAM 2 3IN ERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZ HETNAM 3 3IN INYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-H HETNAM 4 3IN YDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE FORMUL 3IN C37 H55 Cl1 N8 O5 RESIDUE 3IO 24 CONECT CAO 3 CAG CAN CAM CONECT CAG 3 CAO CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAN HAF CONECT CAN 3 CAO CAF NAJ CONECT NAJ 3 CAN CAH HNAJ CONECT CAH 3 NAJ CAM HAH CONECT CAM 3 CAO CAH CAI CONECT CAI 4 CAM CAL HAI1 HAI2 CONECT CAL 3 CAI OAB CAK CONECT OAB 1 CAL CONECT CAK 3 CAL OAC OAA CONECT OAC 2 CAK HOAC CONECT OAA 1 CAK CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HNAJ 1 NAJ CONECT HAH 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HOAC 1 OAC END HET 3IO 24 HETNAM 3IO 3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID FORMUL 3IO C11 H9 N1 O3 RESIDUE 3IP 27 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H9C1 H9C2 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 3IP 27 HETNAM 3IP 3-(BENZYLOXY)PYRIDIN-2-AMINE FORMUL 3IP C12 H12 N2 O1 RESIDUE 3LG 77 CONECT C1 4 O1 H11A H12A H13A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C33 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C20 4 C21 N3 C24 H20 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 HN2 CONECT C22 4 N2 C23 H221 H222 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 H241 H242 CONECT O6 2 C24 C15 CONECT C25 3 C26 C30 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O7 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O2 C32 H331 H332 CONECT N1 3 C9 C12 C17 CONECT C9 3 N1 C10 C13 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 N1 C11 H12 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 O6 C14 C16 CONECT C16 3 C10 C15 H16 CONECT C17 4 N1 C18 H171 H172 CONECT C18 3 C17 O3 O4 CONECT O3 1 C18 CONECT O4 2 C18 HO4 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO4 1 O4 END HET 3LG 77 HETNAM 3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL) HETNAM 2 3LG -6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID FORMUL 3LG C32 H35 N3 O7 RESIDUE 3LP 57 CONECT OAB 2 CAW HAB CONECT CAW 4 OAB CAO CAP HAW CONECT CAO 4 CAW NAQ HAO1 HAO2 CONECT NAQ 3 CAO CAX HAQ CONECT CAX 4 NAQ CAN CAM HAX CONECT CAN 4 CAX CAJ HAN1 HAN2 CONECT CAJ 4 CAN CAF HAJ1 HAJ2 CONECT CAF 4 CAJ CAI HAF1 HAF2 CONECT CAI 4 CAF CAM HAI1 HAI2 CONECT CAM 4 CAX CAI HAM1 HAM2 CONECT CAP 4 CAW NAY HAP1 HAP2 CONECT NAY 3 CAP CAV CAT CONECT CAV 3 NAY CAD CAU CONECT CAD 3 CAV CAC HAD CONECT CAC 3 CAD CAR HAC CONECT CAR 3 CAC CAA CAE CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT CAE 3 CAR CAU HAE CONECT CAU 3 CAV CAE CAS CONECT CAS 3 CAU CAT CAK CONECT CAT 3 NAY CAS CAL CONECT CAK 4 CAS CAG HAK1 HAK2 CONECT CAG 4 CAK CAH HAG1 HAG2 CONECT CAH 4 CAG CAL HAH1 HAH2 CONECT CAL 4 CAT CAH HAL1 HAL2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAW 1 CAW CONECT HAB 1 OAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAQ 1 NAQ CONECT HAX 1 CAX CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAN1 1 CAN CONECT HAN2 1 CAN END HET 3LP 57 HETNAM 3LP 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL HETNAM 2 3LP -9(2H)-YL)PROPAN-2-OL FORMUL 3LP C22 H32 N2 O1 RESIDUE 3MA 19 CONECT N9 3 C4 C8 HN9 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 CN3 C2 CONECT CN3 4 N3 H31 H32 H33 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HN9 1 N9 CONECT H31 1 CN3 CONECT H32 1 CN3 CONECT H33 1 CN3 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 END HET 3MA 19 HETNAM 3MA 6-AMINO-3-METHYLPURINE FORMUL 3MA C6 H8 N5 1+ RESIDUE 3MB 20 CONECT C3 3 O3 C2 C4 CONECT O3 2 C3 C7 CONECT C7 4 O3 H71 H72 H73 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C C6 CONECT C 3 C1 O N CONECT O 1 C CONECT N 3 C HN1 HN2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2 1 C2 CONECT HN1 1 N CONECT HN2 1 N CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 END HET 3MB 20 HETNAM 3MB 3-METHOXYBENZAMIDE FORMUL 3MB C8 H9 N1 O2 RESIDUE 3MC 17 CONECT N3 3 CN3 C2 C4 CONECT CN3 4 N3 H31 H32 H33 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H31 1 CN3 CONECT H32 1 CN3 CONECT H33 1 CN3 CONECT HN1 1 N1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 3MC 17 HETNAM 3MC 3-METHYLCYTOSINE FORMUL 3MC C5 H8 N3 O1 1+ RESIDUE 3MD 19 CONECT N 3 CA H H2 CONECT CB 4 CG CA CB1 HB CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT CA 4 N CB C HA CONECT CB1 4 CB HB11 HB12 HB13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HD2 1 OD2 CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HXT 1 OXT END HET 3MD 19 HETNAM 3MD 2S,3S-3-METHYLASPARTIC ACID FORMUL 3MD C5 H9 N1 O4 RESIDUE 3ME 57 CONECT P 3 OP1 OP2 O5' CONECT OP1 2 P HO1 CONECT OP2 2 P HO2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 HC6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' OD' HC'1 HC'2 CONECT OD' 2 CC' CE' CONECT CE' 4 OD' CF' HE'1 HE'2 CONECT CF' 4 CE' NG' HF'1 HF'2 CONECT NG' 3 CF' CI' CJ' CONECT CI' 4 NG' HI'1 HI'2 HI'3 CONECT CJ' 4 NG' HJ'1 HJ'2 HJ'3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO1 1 OP1 CONECT HO2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HC6 1 C6 CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HF'1 1 CF' CONECT HF'2 1 CF' CONECT HI'1 1 CI' CONECT HI'2 1 CI' CONECT HI'3 1 CI' CONECT HJ'1 1 CJ' CONECT HJ'2 1 CJ' CONECT HJ'3 1 CJ' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 3ME 57 HETNAM 3ME PHOSPHORIC ACID MONO-[4-[2-(2-DIMETHYLAMINO-ETHOXY)-ETH HETNAM 2 3ME OXY]-3-HYDROXY-5- (5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PY HETNAM 3 3ME RIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER FORMUL 3ME C16 H28 N3 O9 P1 RESIDUE 3MF 27 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O3 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O2 1 C2 CONECT O3 2 C3 C7 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET 3MF 27 HETNAM 3MF 3-O-METHYLFRUCTOSE IN LINEAR FORM FORMUL 3MF C7 H14 O6 RESIDUE 3MN 60 CONECT C2 4 N4 C1 H21A H22 CONECT N4 3 C2 C29 C21 CONECT C29 3 N4 N5 H29 CONECT C21 3 N4 C30 H21 CONECT C30 3 C21 N5 H30 CONECT N5 2 C29 C30 CONECT C1 4 C2 C16 H11 H12A CONECT C16 4 C1 N1 H161 H162 CONECT C18 3 N2 N1 O1 CONECT N2 3 C18 C14 C11 CONECT C14 4 N2 C4 C25 C28 CONECT C4 3 C14 N1 O2 CONECT N1 3 C16 C18 C4 CONECT O1 1 C18 CONECT O2 1 C4 CONECT C11 4 N2 C19 H111 H112 CONECT C19 3 C11 C12 C6 CONECT C12 3 C19 C15 H12 CONECT C15 3 C12 C23 C7 CONECT C23 3 C15 C5 H23 CONECT C5 3 C23 C6 H5 CONECT C6 3 C19 C5 H6 CONECT C7 2 C15 N3 CONECT N3 1 C7 CONECT C20 3 C13 C26 H20 CONECT C13 3 C20 C17 H13 CONECT C17 3 C13 C24 C27 CONECT C24 3 C17 C25 C10 CONECT C25 3 C14 C24 C26 CONECT C26 3 C20 C25 H26 CONECT C27 3 C17 C8 H27 CONECT C8 3 C27 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C24 C9 H10 CONECT C28 4 C14 H281 H282 H283 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H29 1 C29 CONECT H21 1 C21 CONECT H30 1 C30 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H13 1 C13 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 3MN 60 HETNAM 3MN 3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTH HETNAM 2 3MN YL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE FORMUL 3MN C28 H25 N5 O2 RESIDUE 3MO 14 CONECT N2 3 C1 C3 C7 CONECT C4 4 O5 C3 H41 H42 CONECT O6 1 C1 CONECT C1 3 N2 O6 O5 CONECT O5 2 C4 C1 CONECT C3 4 N2 C4 H31 H32 CONECT C7 4 N2 H71 H72 H73 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET 3MO 14 HETSYN 3MO 3-METHYL-2-OXAZOLIDINONE HETNAM 3MO 3-METHYL-1,3-OXAZOLIDIN-2-ONE FORMUL 3MO C4 H7 N1 O2 RESIDUE 3MP 14 CONECT CB 4 CG HB1 HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 NE2 HZ CONECT NE2 2 CD2 CZ CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ END HET 3MP 14 HETNAM 3MP 3-METHYLPYRIDINE FORMUL 3MP C6 H7 N1 RESIDUE 3MR 79 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C33 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C9 N15 H7 CONECT C9 4 C7 C10 C14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT N15 3 C7 C16 C31 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C18 C29 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O20 C27 CONECT O20 2 C19 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C19 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C17 C28 N30 CONECT N30 2 C29 C31 CONECT C31 3 N15 N30 N32 CONECT N32 3 C31 H321 H322 CONECT C33 4 N2 C34 C38 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C33 C37 H381 H382 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 END HET 3MR 79 HETNAM 3MR (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYC HETNAM 2 3MR LOHEXYL-N-METHYLBUTANAMIDE FORMUL 3MR C31 H42 N4 O2 RESIDUE 3MT 12 CONECT C1 4 N7 H11A H12 H13 CONECT N7 3 C1 C5 C8 CONECT C5 3 N7 C11 H5 CONECT C11 3 C5 S10 H11 CONECT S10 2 C11 C8 CONECT C8 3 N7 S10 H8 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H8 1 C8 END HET 3MT 12 HETNAM 3MT 3-METHYLTHIAZOLIUM ION FORMUL 3MT C4 H6 N1 S1 1+ RESIDUE 3NA 37 CONECT C2 3 C4 C5 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C2 C7 N15 CONECT C5 3 C2 C6 H5 CONECT C6 3 C3 C5 H6 CONECT C7 3 C3 C4 C11 CONECT C11 3 C7 C16 C17 CONECT C13 3 S14 C17 N36 CONECT S14 2 C13 C27 CONECT N15 3 C4 C16 C20 CONECT C16 3 C11 N15 H16 CONECT C17 4 C11 C13 H171 H172 CONECT F19 1 C28 CONECT C20 4 N15 C32 H201 H202 CONECT F22 1 C26 CONECT F23 1 C29 CONECT C24 3 C26 C27 N36 CONECT C25 3 C28 C29 H25 CONECT C26 3 F22 C24 C29 CONECT C27 3 S14 C24 C28 CONECT C28 3 F19 C25 C27 CONECT C29 3 F23 C25 C26 CONECT C32 3 C20 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 H34 CONECT N36 2 C13 C24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 C25 CONECT H34 1 O34 END HET 3NA 37 HETSYN 3NA 3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N-AC HETSYN 2 3NA ETIC ACID HETNAM 3NA {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-I HETNAM 2 3NA NDOL-1-YL}ACETIC ACID FORMUL 3NA C18 H11 F3 N2 O2 S1 RESIDUE 3NH 89 CONECT O2 2 C1 HO2 CONECT C1 4 O2 O1 N1 H1 CONECT O1 2 C1 C20 CONECT C20 4 O1 C22 C19 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C19 CONECT C19 4 C20 C28 C35 H19 CONECT C35 4 C19 C17 C30 H35 CONECT C17 3 C35 O18 C09 CONECT O18 1 C17 CONECT C09 4 C17 N29 C10 C08 CONECT N29 3 C09 C30 H29 CONECT C30 4 C35 N29 H301 H302 CONECT C10 4 C09 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C08 4 C09 C06 H081 H082 CONECT C06 4 C08 O07 C05 H06 CONECT O07 2 C06 H07 CONECT C05 4 C06 NP4 C36 H05 CONECT NP4 3 C05 C02 HP4 CONECT C02 3 NP4 O03 O01 CONECT O03 1 C02 CONECT O01 2 C02 C44 CONECT C44 4 O01 C45 C48 H44 CONECT C45 4 C44 O46 H451 H452 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H471 H472 CONECT C48 4 C44 C47 H481 H482 CONECT C36 4 C05 C37 H361 H362 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT N1 3 C1 HN11 HN12 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H19 1 C19 CONECT H35 1 C35 CONECT H29 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H06 1 C06 CONECT H07 1 O07 CONECT H05 1 C05 CONECT HP4 1 NP4 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 3NH 89 HETNAM 3NH (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AM HETNAM 2 3NH INO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BE HETNAM 3 3NH NZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARB HETNAM 4 3NH AMATE FORMUL 3NH C36 H43 N3 O7 RESIDUE 3NI 1 END HET 3NI 1 HETNAM 3NI NICKEL (III) ION FORMUL 3NI Ni1 3+ RESIDUE 3NP 13 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O4 1 N1 CONECT O3 1 N1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 O4 O3 C3 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET 3NP 13 HETNAM 3NP 3-NITROPROPANOIC ACID FORMUL 3NP C3 H5 N1 O4 RESIDUE 3NT 17 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 H7C1 H7C2 H7C3 CONECT N3 3 C3 O1N O2N CONECT O1N 1 N3 CONECT O2N 1 N3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET 3NT 17 HETNAM 3NT 3-NITROTOLUENE FORMUL 3NT C7 H7 N1 O2 RESIDUE 3OD 64 CONECT O15 1 C16 CONECT C16 3 O15 C17 O13 CONECT C17 4 C16 H171 H172 H173 CONECT O13 2 C16 C13 CONECT C13 4 O13 C14 C12 H13 CONECT C14 4 C13 O10 C15 H14 CONECT O10 2 C14 HO10 CONECT C15 4 C14 O14 O12 H15 CONECT O14 2 C15 HO14 CONECT O12 2 C15 C12 CONECT C12 4 C13 O12 C11 H12 CONECT C11 4 C12 O11 H111 H112 CONECT O11 2 C11 P2 CONECT P2 4 O11 O8 O9 O7 CONECT O8 2 P2 HO8 CONECT O9 1 P2 CONECT O7 2 P2 P1 CONECT P1 4 O7 O2 O1 O3 CONECT O2 2 P1 HO2 CONECT O1 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H11 H12A CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 O5 C4 H3 CONECT O5 2 C3 HO5 CONECT C4 4 C3 O6 C5 H4 CONECT O6 2 C4 HO6 CONECT C5 4 C4 O4 N1 H5 CONECT O4 2 C2 C5 CONECT N1 3 C5 C10 C6 CONECT C10 3 N1 C7 N5 CONECT C7 3 C10 N2 C8 CONECT N2 2 C7 C6 CONECT C6 3 N1 N2 H6 CONECT N5 2 C10 C9 CONECT C9 3 N5 N4 H9 CONECT N4 2 C9 C8 CONECT C8 3 C7 N4 N3 CONECT N3 3 C8 HN31 HN32 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO10 1 O10 CONECT H15 1 C15 CONECT HO14 1 O14 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO8 1 O8 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET 3OD 64 HETNAM 3OD (2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO HETNAM 2 3OD -9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHO HETNAM 3 3OD XY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METH HETNAM 4 3OD YL)-4,5-DIHYDROXYTETRAHYDROFURAN-3-YL ACETATE FORMUL 3OD C17 H25 N5 O15 P2 RESIDUE 3OF 7 CONECT FE 2 O1 O2 CONECT O1 3 FE HO11 HO12 CONECT O2 3 FE HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET 3OF 7 HETNAM 3OF HYDRATED FE (III) ION, 2 WATERS COORDINATED FORMUL 3OF Fe1 H4 O2 3+ RESIDUE 3OH 12 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET 3OH 12 HETNAM 3OH 3-HYDROXY-PROPANOIC ACID FORMUL 3OH C3 H6 O3 RESIDUE 3OL 25 CONECT C1 3 C2 H11 H12 CONECT C2 3 C1 C3 H21 CONECT C3 4 C2 O1 C4 H31 CONECT O1 2 C3 HO1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 3OL 25 HETNAM 3OL 1-OCTEN-3-OL FORMUL 3OL C8 H16 O1 RESIDUE 3ON 74 CONECT O1 2 C5 H1 CONECT C5 4 O1 C4 C6 H5 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 3 C4 C11 C2 CONECT C11 4 C3 H111 H112 H113 CONECT C6 4 C5 C1 H6C1 H6C2 CONECT C1 4 C6 C9 C8 C2 CONECT C9 4 C1 H9C1 H9C2 H9C3 CONECT C8 4 C1 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 C7 CONECT C7 3 C2 C12 H7 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C26 C25 CONECT C26 4 C24 H261 H262 H263 CONECT C25 3 C24 C27 H25 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 O2 H311 H312 CONECT O2 2 C31 H2 CONECT H1 1 O1 CONECT H5 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H2 1 O2 END HET 3ON 74 HETSYN 3ON (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12, HETSYN 2 3ON 16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL] HETSYN 3 3ON -3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL HETNAM 3ON (3R)-3-HYDROXY-8'-APOCAROTENOL FORMUL 3ON C30 H42 O2 RESIDUE 3P4 61 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 N2 C4 CONECT C3 3 C1 N3 C5 CONECT N1 2 C1 C6 CONECT N2 3 C2 N3 C7 CONECT C4 4 C2 C8 H4C1 H4C2 CONECT N3 3 C3 N2 H3 CONECT C5 3 C3 N4 O1 CONECT C6 3 N1 N4 C9 CONECT C7 4 N2 C10 C11 H7 CONECT C8 4 C4 H8C1 H8C2 H8C3 CONECT N4 3 C5 C6 H4 CONECT O1 1 C5 CONECT C9 3 C6 C12 C13 CONECT C10 4 C7 N5 H101 H102 CONECT C11 4 C7 N5 H111 H112 CONECT C12 3 C9 N6 O2 CONECT C13 3 C9 C14 H13 CONECT N5 3 C10 C11 C15 CONECT N6 2 C12 C16 CONECT O2 2 C12 C17 CONECT C14 3 C13 C16 C20 CONECT C15 4 N5 C18 H151 H152 CONECT C16 3 N6 C14 H16 CONECT C17 4 O2 C19 H171 H172 CONECT C20 3 C14 O3 C23 CONECT C18 4 C15 H181 H182 H183 CONECT C19 4 C17 C21 H191 H192 CONECT O3 2 C20 HA CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 H221 H222 CONECT C23 3 C20 H231 H232 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 N3 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H4 1 N4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HA 1 O3 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 END HET 3P4 61 HETSYN 3P4 5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-3- HETSYN 2 3P4 AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) PYRIMIDIN-7 HETSYN 3 3P4 -ONE HETNAM 3P4 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL] HETNAM 2 3P4 -3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7 HETNAM 3 3P4 H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE FORMUL 3P4 C23 H29 N6 O3 1+ RESIDUE 3PA 24 CONECT C1A 4 C2A C5A H11 H21 CONECT C2A 4 C1A C3A H12 H22 CONECT C3A 4 C2A C4A C6A HC3 CONECT C4A 4 C3A C5A H14 H24 CONECT C5A 4 C1A C4A H15 H25 CONECT C6A 4 C3A C7A H16 H26 CONECT C7A 4 C6A C8A H17 H27 CONECT C8A 3 C7A O9A O10 CONECT O9A 1 C8A CONECT O10 2 C8A H10 CONECT H11 1 C1A CONECT H21 1 C1A CONECT H12 1 C2A CONECT H22 1 C2A CONECT HC3 1 C3A CONECT H14 1 C4A CONECT H24 1 C4A CONECT H15 1 C5A CONECT H25 1 C5A CONECT H16 1 C6A CONECT H26 1 C6A CONECT H17 1 C7A CONECT H27 1 C7A CONECT H10 1 O10 END HET 3PA 24 HETNAM 3PA 3-CYCLOPENTYL-PROPIONIC ACID FORMUL 3PA C8 H14 O2 RESIDUE 3PC 72 CONECT C15 4 C14 H151 H152 H153 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 O7 O6 CONECT O7 1 C10 CONECT O6 2 C10 C9 CONECT C9 4 O6 C8 H91 H92 CONECT C8 4 C9 O5 C7 H8 CONECT O5 2 C8 C16 CONECT C16 3 O5 O8 C17 CONECT O8 1 C16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 P1 H61 H62 CONECT P1 4 C6 O2 O3 O1 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O1 2 P1 C5 CONECT C5 4 O1 C4 H51 H52 CONECT C4 4 C5 N1 H41 H42 CONECT N1 4 C4 C1 C2 C3 CONECT C1 4 N1 H11 H12 H13 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 H31 H32 H33 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET 3PC 72 HETNAM 3PC (3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE FORMUL 3PC C21 H42 N1 O7 P1 RESIDUE 3PD 37 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' P CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT P 4 O3' O1P O2P O1 CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O1 1 P CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET 3PD 37 HETSYN 3PD 2'-DEOXYGUANOSINE-3'-MONOPHOSPHATE HETNAM 3PD 2-AMINO-9-(2-DEOXY-3-O-PHOSPHONOPENTOFURANOSYL)-1,9-DIH HETNAM 2 3PD YDRO-6H-PURIN-6-ONE FORMUL 3PD C10 H14 N5 O7 P1 RESIDUE 3PE 133 CONECT P 4 O11 O12 O13 O14 CONECT N 4 C12 HN1 HN2 HN3 CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P C11 CONECT O14 1 P CONECT C11 4 O13 C12 H111 H112 CONECT C12 4 N C11 H121 H122 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C3A H391 H392 CONECT C3A 4 C39 C3B H3A1 H3A2 CONECT C3B 4 C3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 4 C3E C3G H3F1 H3F2 CONECT C3G 4 C3F C3H H3G1 H3G2 CONECT C3H 4 C3G C3I H3H1 H3H2 CONECT C3I 4 C3H H3I1 H3I2 H3I3 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C2A H291 H292 CONECT C2A 4 C29 C2B H2A1 H2A2 CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G C2I H2H1 H2H2 CONECT C2I 4 C2H H2I1 H2I2 H2I3 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I END HET 3PE 133 HETSYN 3PE 3-SN-PHOSPHATIDYLETHANOLAMINE HETNAM 3PE 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE FORMUL 3PE C41 H82 N1 O8 P1 RESIDUE 3PG 18 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 O1P H31 H32 CONECT O1P 2 C3 P CONECT P 4 O1P O2P O3P O4P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET 3PG 18 HETNAM 3PG 3-PHOSPHOGLYCERIC ACID FORMUL 3PG C3 H7 O7 P1 RESIDUE 3PH 124 CONECT O13 2 P H13 CONECT P 4 O13 O14 O12 O11 CONECT O14 1 P CONECT O12 1 P CONECT O11 2 P C1 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 O21 C3 H2 CONECT O21 2 C2 C21 CONECT C21 3 O21 O22 C22 CONECT O22 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C2A H291 H292 CONECT C2A 4 C29 C2B H2A1 H2A2 CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G C2I H2H1 H2H2 CONECT C2I 4 C2H H2I1 H2I2 H2I3 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT C31 3 O31 O32 C32 CONECT O32 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C3A H391 H392 CONECT C3A 4 C39 C3B H3A1 H3A2 CONECT C3B 4 C3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 4 C3E C3G H3F1 H3F2 CONECT C3G 4 C3F C3H H3G1 H3G2 CONECT C3H 4 C3G C3I H3H1 H3H2 CONECT C3I 4 C3H H3I1 H3I2 H3I3 CONECT H13 1 O13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I END HET 3PH 124 HETSYN 3PH PHOSPHATIDIC ACID HETNAM 3PH 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE FORMUL 3PH C39 H76 O8 P1 1- RESIDUE 3PI 74 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 P3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 2 P1 H11 CONECT O12 1 P1 CONECT O13 2 P1 C7 CONECT P3 4 O3 O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 H52 CONECT O53 2 P5 H53 CONECT C7 4 O13 C8 H71 H72 CONECT C8 4 C7 C9 O14 H8 CONECT C9 4 C8 O15 H91 H92 CONECT C10 4 C11 O15 O16 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C15 O14 O17 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT O14 2 C8 C14 CONECT O15 2 C9 C10 CONECT O16 2 C10 H16 CONECT O17 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H11 1 O11 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H52 1 O52 CONECT H53 1 O53 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H16 1 O16 END HET 3PI 74 HETNAM 3PI (1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-2, HETNAM 2 3PI 4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOS HETNAM 3 3PI PHORYL)OXY]METHYL}ETHYL BUTYRATE FORMUL 3PI C17 H35 O19 P3 RESIDUE 3PL 20 CONECT C 3 O CA H CONECT O 1 C CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET 3PL 20 HETNAM 3PL 3-PHENYLPROPANAL FORMUL 3PL C9 H10 O1 RESIDUE 3PO 18 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA HO5' CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT HO5' 1 O5' END HET 3PO 18 HETNAM 3PO TRIPHOSPHATE FORMUL 3PO H5 O10 P3 RESIDUE 3PP 16 CONECT CB 4 CG P HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT P 4 CB O1 O2 O3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O1 2 P HO1 CONECT O2 1 P CONECT O3 2 P HO3 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HE2 1 OE2 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET 3PP 16 HETSYN 3PP 2-CARBOXYETHYLPHOSPHONIC ACID HETNAM 3PP 3-PHOSPHONOPROPANOIC ACID FORMUL 3PP C3 H7 O5 P1 RESIDUE 3PY 11 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 HO4 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO4 1 O4 END HET 3PY 11 HETNAM 3PY 3-HYDROXYPYRUVIC ACID FORMUL 3PY C3 H4 O4 RESIDUE 3QC 48 CONECT C1 3 C2 C14 C6 CONECT C2 4 C1 N3 H21A H22A CONECT C11 3 C12 C6 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C29 CONECT C14 3 C1 C13 C33 CONECT C19 3 C20 C17 H19 CONECT C20 3 C19 C21 O28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT O28 2 C20 H28 CONECT C33 4 C14 H331 H332 H333 CONECT N3 3 C2 C4 C38 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C6 C17 H5 CONECT C6 3 C1 C11 C5 CONECT C17 3 C19 C5 C23 CONECT C23 3 C22 C17 H23 CONECT C29 4 C13 H291 H292 H293 CONECT C38 3 N3 N39 O48 CONECT N39 3 C38 C40 C44 CONECT C40 4 N39 H401 H402 H403 CONECT C44 4 N39 H441 H442 H443 CONECT O48 1 C38 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 O28 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H23 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET 3QC 48 HETNAM 3QC (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDR HETNAM 2 3QC OISOQUINOLINE-2(1H)-CARBOXAMIDE FORMUL 3QC C20 H24 N2 O2 RESIDUE 3SA 66 CONECT C1X 4 C2X O1X O5X H1X CONECT C2X 4 C1X C3X O2X H2X CONECT C3X 4 C2X C4X O3X H3X CONECT C4X 4 C3X C5X O4X H4X CONECT C5X 4 C4X C6X O5X H5X CONECT C6X 4 C5X O6X H6X1 H6X2 CONECT O1X 2 C1X H6 CONECT O2X 2 C2X H5 CONECT O3X 2 C3X H4 CONECT O4X 2 C4X C1Y CONECT O5X 2 C1X C5X CONECT O6X 2 C6X H6X CONECT C1Y 4 O4X C2Y O5Y H1Y CONECT C2Y 4 C1Y C3Y O2Y H2Y CONECT C3Y 4 C2Y C4Y O3Y H3Y CONECT C4Y 4 C3Y C5Y N4Y H1 CONECT C5Y 4 C4Y C6Y O5Y H5Y CONECT C6Y 4 C5Y H6Y1 H6Y2 H6Y3 CONECT O2Y 2 C2Y H3 CONECT O3Y 2 C3Y H2 CONECT N4Y 3 C4Y C1Z H4Y CONECT O5Y 2 C1Y C5Y CONECT C1Z 4 N4Y C2Z C6Z H1Z CONECT C2Z 4 C1Z O2Z C3Z H2Z CONECT O2Z 2 C2Z H7 CONECT C3Z 4 C2Z O3Z C4Z H3Z CONECT O3Z 2 C3Z H8 CONECT C4Z 4 C3Z O4Z C5Z H4Z CONECT O4Z 2 C4Z H9 CONECT C5Z 3 C4Z C6Z C7Z CONECT C6Z 3 C1Z C5Z H6Z CONECT C7Z 4 C5Z O7Z H7Z1 H7Z2 CONECT O7Z 2 C7Z H7Z CONECT H1X 1 C1X CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X1 1 C6X CONECT H6X2 1 C6X CONECT H6 1 O1X CONECT H5 1 O2X CONECT H4 1 O3X CONECT H6X 1 O6X CONECT H1Y 1 C1Y CONECT H2Y 1 C2Y CONECT H3Y 1 C3Y CONECT H1 1 C4Y CONECT H5Y 1 C5Y CONECT H6Y1 1 C6Y CONECT H6Y2 1 C6Y CONECT H6Y3 1 C6Y CONECT H3 1 O2Y CONECT H2 1 O3Y CONECT H4Y 1 N4Y CONECT H1Z 1 C1Z CONECT H2Z 1 C2Z CONECT H7 1 O2Z CONECT H3Z 1 C3Z CONECT H8 1 O3Z CONECT H4Z 1 C4Z CONECT H9 1 O4Z CONECT H6Z 1 C6Z CONECT H7Z1 1 C7Z CONECT H7Z2 1 C7Z CONECT H7Z 1 O7Z END HET 3SA 66 HETSYN 3SA 4-O-(4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL) HETSYN 2 3SA CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL)-AL HETSYN 3 3SA PHA-D-ERYTHRO-HEXOPYRANOSE HETNAM 3SA ACARBOSE DERIVED TRISACCHARIDE FORMUL 3SA C19 H33 N1 O13 RESIDUE 3SL 16 CONECT O11 2 C1 H11 CONECT C1 3 O11 O12 C2 CONECT O12 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 S H31 H32 CONECT S 4 C3 O3S O1S O2S CONECT O3S 1 S CONECT O1S 1 S CONECT O2S 2 S H2S CONECT H11 1 O11 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2S 1 O2S END HET 3SL 16 HETSYN 3SL (R)-2-HYDROXY-3-SULFOPROPANOIC ACID HETNAM 3SL (2R)-3-SULFOLACTIC ACID FORMUL 3SL C3 H6 O6 S1 RESIDUE 3SP 65 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S5 C9 CONECT S5 2 C1 C4 CONECT C6 3 C1 N7 N8 CONECT N7 2 C6 HN7 CONECT N8 3 C6 HN81 HN82 CONECT C9 4 C4 N10 H91 H92 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 N17 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C13 C16 C18 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 N21 C24 H20 CONECT N21 3 C20 C22 HN21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 3 C22 O31 O32 CONECT C24 4 C20 C25 H241 H242 CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT O31 2 C23 HO31 CONECT O32 1 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HO31 1 O31 END HET 3SP 65 HETNAM 3SP N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMIN HETNAM 2 3SP O(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE FORMUL 3SP C22 H33 N5 O4 S1 RESIDUE 3TC 26 CONECT O1 1 C1 CONECT C1 3 O1 N2 N1 CONECT N2 2 C1 C3 CONECT C3 3 N2 N3 C5 CONECT N3 3 C3 HN31 HN32 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 N1 H7 CONECT N1 3 C1 C7 C4 CONECT C4 4 N1 C6 O2 H4 CONECT C6 4 C4 S1 H61 H62 CONECT O2 2 C4 C2 CONECT C2 4 O2 S1 C8 H2 CONECT S1 2 C6 C2 CONECT C8 4 C2 O3 H81 H82 CONECT O3 2 C8 HO3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO3 1 O3 END HET 3TC 26 HETSYN 3TC (-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; LAMIVUDINE; EPIVIR HETNAM 3TC 4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-Y HETNAM 2 3TC L]PYRIMIDIN-2(1H)-ONE FORMUL 3TC C8 H11 N3 O3 S1 RESIDUE 3TH 35 CONECT CL 1 C2 CONECT C2 3 CL C3 S10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C11 CONECT N7 3 C6 C9 HN7 CONECT C9 3 C4 N7 S10 CONECT S10 2 C2 C9 CONECT C11 3 C6 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 4 N13 C15 C23 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 N22 CONECT N22 3 C21 C23 HN22 CONECT C23 3 C14 N22 O24 CONECT O24 1 C23 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN22 1 N22 END HET 3TH 35 HETNAM 3TH 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL] HETNAM 2 3TH -6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE FORMUL 3TH C16 H12 Cl1 N3 O2 S1 RESIDUE 3TL 130 CONECT N1 3 C1 C11 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT N2 3 C10 C19 HN2 CONECT C2 4 C1 O1 C52 H2 CONECT C3 4 C1 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT O1 2 C2 HO1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT O2 1 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 N2 C11 C12 H10 CONECT C11 3 N1 O2 C10 CONECT C12 4 C10 CG2 CG1 H12 CONECT C13 3 C14 C H13 CONECT C14 3 C13 C15 H14 CONECT N4 3 C18 C31 HN4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C H17 CONECT O4 1 C19 CONECT C18 4 N4 C19 C20 H18 CONECT C19 3 N2 O4 C18 CONECT C20 4 C18 H201 H202 H203 CONECT O58 1 C81 CONECT C81 3 O58 O59 N54 CONECT O59 2 C81 CA5 CONECT CA5 4 O59 C50 HA51 HA52 CONECT C50 3 CA5 C63 C67 CONECT C63 3 C50 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C50 C66 H67 CONECT N54 3 C81 C68 HN54 CONECT C68 4 N54 C70 C69 H68 CONECT C70 4 C68 H701 H702 H703 CONECT C69 3 C68 O54 N52 CONECT O54 1 C69 CONECT N52 3 C69 C60 HN52 CONECT C60 4 N52 C62 C61 H60 CONECT C62 4 C60 CG6 CG5 H62 CONECT CG6 4 C62 HG61 HG62 HG63 CONECT CG5 4 C62 HG51 HG52 HG53 CONECT C61 3 C60 O52 N51 CONECT O52 1 C61 CONECT N51 3 C61 C51 HN51 CONECT C51 4 N51 C53 C52 H51 CONECT C53 4 C51 C54 H531 H532 CONECT C54 3 C53 C55 C59 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C54 C58 H59 CONECT C52 4 C2 C51 O51 H52 CONECT O51 2 C52 HO51 CONECT CG2 4 C12 HG21 HG22 HG23 CONECT CG1 4 C12 HG11 HG12 HG13 CONECT C31 3 N4 O8 O9 CONECT O8 1 C31 CONECT O9 2 C31 CA CONECT CA 4 O9 C HA1 HA2 CONECT C 3 C13 C17 CA CONECT HN1 1 N1 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN4 1 N4 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT HN54 1 N54 CONECT H68 1 C68 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H703 1 C70 CONECT HN52 1 N52 CONECT H60 1 C60 CONECT H62 1 C62 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HG63 1 CG6 CONECT HG51 1 CG5 CONECT HG52 1 CG5 CONECT HG53 1 CG5 CONECT HN51 1 N51 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H52 1 C52 CONECT HO51 1 O51 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HA1 1 CA CONECT HA2 1 CA END HET 3TL 130 HETNAM 3TL BENZYL (2S,5S,8S,9R,10R,11S,14S,17S)-8,11-DIBENZYL-9,10 HETNAM 2 3TL -DIHYDROXY-5,14-DIISOPROPYL-3,6,13,16-TETRAOXO-4,7,12,1 HETNAM 3 3TL 5-TETRAAZAOCTADECANE-2,17-DIYLDICARBAMATE FORMUL 3TL C50 H64 N6 O10 RESIDUE 3TN 56 CONECT CAA 4 OAR HAA1 HAA2 HAA3 CONECT OAR 2 CAA CAV CONECT CAV 3 OAR CAN CAX CONECT CAN 3 CAV CAY HAN CONECT CAY 3 CAN CBA CAZ CONECT CBA 4 CAY CAB CAC CAP CONECT CAB 4 CBA HAB1 HAB2 HAB3 CONECT CAC 4 CBA HAC1 HAC2 HAC3 CONECT CAP 4 CBA CAQ HAP1 HAP2 CONECT CAQ 4 CAP CBB HAQ1 HAQ2 CONECT CBB 4 CAQ CAD CAE CAZ CONECT CAD 4 CBB HAD1 HAD2 HAD3 CONECT CAE 4 CBB HAE1 HAE2 HAE3 CONECT CAZ 3 CAY CBB CAO CONECT CAO 3 CAZ CAX HAO CONECT CAX 3 CAV CAO CAW CONECT CAW 3 CAX CAM CAU CONECT CAM 3 CAW CAT HAM CONECT CAU 3 CAW OAH CAL CONECT OAH 2 CAU HAH CONECT CAL 3 CAU CAK HAL CONECT CAK 3 CAL CAT HAK CONECT CAT 3 CAM CAK CAJ CONECT CAJ 3 CAT CAI HAJ CONECT CAI 3 CAJ CAS HAI CONECT CAS 3 CAI OAG OAF CONECT OAG 2 CAS HAG CONECT OAF 1 CAS CONECT HAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAH 1 OAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE END HET 3TN 56 HETNAM 3TN (2E)-3-[4-HYDROXY-3-(3-METHOXY-5,5,8,8-TETRAMETHYL-5,6, HETNAM 2 3TN 7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID FORMUL 3TN C24 H28 O4 RESIDUE 3TP 48 CONECT C2 4 C3 C1 N6 H2 CONECT C3 3 C2 O5 N4 CONECT O5 1 C3 CONECT C10 4 C11 N4 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N4 H13 H13A CONECT C20 3 C1 N21 O24 CONECT C22 3 C25 N21 N23 CONECT C25 3 C22 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C29 3 C30 C28 H29 CONECT C30 3 C25 C29 H30 CONECT C1 4 C2 C20 C44 H1 CONECT N4 3 C3 C10 C13 CONECT N6 3 C2 HN61 HN62 CONECT N21 2 C20 C22 CONECT N23 2 C22 O24 CONECT O24 2 C20 N23 CONECT C28 3 C27 C29 S34 CONECT S34 4 C28 O35 O36 C37 CONECT O35 1 S34 CONECT O36 1 S34 CONECT C37 4 S34 H371 H372 H373 CONECT C44 4 C1 H441 H442 H443 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H1 1 C1 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H10A 1 C10 CONECT H11A 1 C11 CONECT H12A 1 C12 CONECT H13A 1 C13 END HET 3TP 48 HETNAM 3TP (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL HETNAM 2 3TP -5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE FORMUL 3TP C17 H22 N4 O4 S1 RESIDUE 3TR 10 CONECT N1 3 N2 C5 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 N3A CONECT N4 2 C3 C5 CONECT C5 3 N1 N4 H5 CONECT N3A 3 C3 H3A1 H3A2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H3A1 1 N3A CONECT H3A2 1 N3A END HET 3TR 10 HETNAM 3TR 3-AMINO-1,2,4-TRIAZOLE FORMUL 3TR C2 H4 N4 RESIDUE 3TY 40 CONECT N 3 CA HN1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA C1 HB2 HB1 CONECT C1 3 CB C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HD CONECT C5 3 C4 N5 C6 CONECT N5 2 C5 NB1 CONECT NB1 3 N5 CT3 HNB CONECT CT3 4 NB1 CT4 HT31 HT32 CONECT CT4 3 CT3 CT5 CT9 CONECT CT5 3 CT4 CT6 HB8 CONECT CT6 3 CT5 CT7 HB7 CONECT CT7 3 CT6 CT8 HB6 CONECT CT8 3 CT7 CT9 HB5 CONECT CT9 3 CT4 CT8 HB4 CONECT C6 3 C1 C5 H6 CONECT HN1 1 N CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB1 1 CB CONECT H3 1 C3 CONECT HD 1 O4 CONECT HNB 1 NB1 CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HB8 1 CT5 CONECT HB7 1 CT6 CONECT HB6 1 CT7 CONECT HB5 1 CT8 CONECT HB4 1 CT9 CONECT H6 1 C6 END HET 3TY 40 HETNAM 3TY 3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-1, HETNAM 2 3TY 4-DIEN-1-YL]-L-ALANINE FORMUL 3TY C16 H17 N3 O4 RESIDUE 3UN 65 CONECT N 3 C1 S12 HN CONECT O48 1 C36 CONECT C36 3 O48 O49 C11 CONECT O49 2 C36 C51 CONECT C51 4 O49 C54 H511 H512 CONECT C54 4 C51 H541 H542 H543 CONECT C11 4 C36 C15 C14 C35 CONECT C15 4 C11 C44 H151 H152 CONECT C44 4 C15 N39 H441 H442 CONECT N39 3 C44 C37 H39 CONECT C37 3 N39 O38 O19 CONECT O38 1 C37 CONECT O19 2 C37 C20 CONECT C20 4 O19 C23 C22 C21 CONECT C23 4 C20 H231 H232 H233 CONECT C22 4 C20 H221 H222 H223 CONECT C21 4 C20 H211 H212 H213 CONECT C14 3 C11 O47 O46 CONECT O47 2 C14 C50 CONECT C50 4 O47 C60 H501 H502 CONECT C60 4 C50 H601 H602 H603 CONECT O46 1 C14 CONECT C35 4 C11 C2 H351 H352 CONECT C2 3 C35 C5 C6 CONECT C5 3 C2 C4 H5 CONECT C4 3 C5 C1 H4 CONECT C6 3 C2 C3 H6 CONECT C3 3 C6 C1 H3 CONECT C1 3 N C4 C3 CONECT S12 4 N O17 O18 O34 CONECT O17 1 S12 CONECT O18 1 S12 CONECT O34 2 S12 H34 CONECT HN 1 N CONECT H511 1 C51 CONECT H512 1 C51 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H39 1 N39 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H34 1 O34 END HET 3UN 65 HETNAM 3UN (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBON HETNAM 2 3UN YL)BUTYL}PHENYL)SULFAMIC ACID FORMUL 3UN C21 H32 N2 O9 S1 RESIDUE 3YP 26 CONECT CAF 4 CAC CAK HAF1 HAF2 CONECT CAC 4 CAF CAD HAC1 HAC2 CONECT CAD 4 CAC CAG HAD1 HAD2 CONECT CAG 4 CAD CAK HAG1 HAG2 CONECT CAK 4 CAF CAG CAH HAK CONECT CAH 4 CAK CAE HAH1 HAH2 CONECT CAE 4 CAH CAJ HAE1 HAE2 CONECT CAJ 3 CAE OAA NAI CONECT OAA 1 CAJ CONECT NAI 3 CAJ OAB HAI CONECT OAB 2 NAI HAB CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAK 1 CAK CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAI 1 NAI CONECT HAB 1 OAB END HET 3YP 26 HETNAM 3YP 3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE FORMUL 3YP C8 H15 N1 O2 RESIDUE 406 73 CONECT C1 3 C2 C6 C41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 F8 F9 F10 CONECT F8 1 C7 CONECT F9 1 C7 CONECT F10 1 C7 CONECT C11 4 C4 N12 H111 H112 CONECT N12 3 C11 C13 C16 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 N17 H15 CONECT C16 4 N12 C15 H161 H162 CONECT N17 3 C15 C18 C19 CONECT C18 4 N17 H181 H182 H183 CONECT C19 4 N17 H191 H192 H193 CONECT N20 2 C21 C25 CONECT C21 3 N20 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 3 N20 C24 H25 CONECT C26 3 C24 N27 C31 CONECT N27 2 C26 C28 CONECT C28 3 N27 N29 N32 CONECT N29 2 C28 C30 CONECT C30 3 N29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT N32 3 C28 C38 H32 CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 N40 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 C39 CONECT C38 3 N32 C33 C37 CONECT C39 4 C37 H391 H392 H393 CONECT N40 3 C34 C41 H40 CONECT C41 3 C1 N40 O42 CONECT O42 1 C41 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H33 1 C33 CONECT H32 1 N32 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H40 1 N40 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H6 1 C6 END HET 406 73 HETSYN 406 INNO-406 HETNAM 406 N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[( HETNAM 2 406 3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUO HETNAM 3 406 ROMETHYL)BENZAMIDE FORMUL 406 C30 H31 F3 N8 O1 RESIDUE 412 37 CONECT C01 3 C02 C06 C07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 B CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C01 C08 H071 H072 CONECT C08 4 C07 N16 H081 H082 CONECT B 3 C04 O10 O13 CONECT O10 2 B C11 CONECT C11 4 O10 C12 C14 H11 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 B C12 CONECT C14 4 C11 O15 H141 H142 CONECT O15 2 C14 H15 CONECT N16 3 C08 C17 H16 CONECT C17 3 N16 N18 N19 CONECT N18 2 C17 H18 CONECT N19 3 C17 H191 H192 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H16 1 N16 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 END HET 412 37 HETNAM 412 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHE HETNAM 2 412 NETHYL)GUANIDINE FORMUL 412 C12 H18 B1 N3 O3 RESIDUE 413 70 CONECT O31 1 C31 CONECT C31 3 O31 N4 C8 CONECT N4 3 C31 C23 H4 CONECT C23 4 N4 C24 C30 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 3 C23 O30 O40 CONECT O30 1 C30 CONECT O40 2 C30 H40 CONECT C8 4 C31 N3 C9 H8 CONECT N3 3 C8 C5 H3 CONECT C5 3 N3 C4 C6 CONECT C4 3 C5 C3 HA CONECT C3 3 C4 C2 HB CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 C1 CONECT C1 3 C2 N2 N1 CONECT N2 2 C1 HN2 CONECT N1 3 C1 H1N1 H1N2 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 O3 C12 CONECT O3 2 C13 C15 CONECT C15 4 O3 H151 H152 H153 CONECT C12 3 C13 C11 O4 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT O4 2 C12 C16 CONECT C16 4 O4 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H4 1 N4 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H40 1 O40 CONECT H8 1 C8 CONECT H3 1 N3 CONECT HA 1 C4 CONECT HB 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET 413 70 HETNAM 413 (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIM HETNAM 2 413 IDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID FORMUL 413 C31 H30 N4 O5 RESIDUE 417 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F37 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F36 CONECT C6 3 C1 C5 F43 CONECT C9 4 C3 C10 C14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 N21 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C9 C13 N38 H14 CONECT N21 3 C12 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 C33 CONECT C25 3 N24 C26 N35 CONECT C26 4 N21 C25 H261 H262 CONECT C33 3 N24 N34 C39 CONECT N34 2 C33 N35 CONECT N35 2 C25 N34 CONECT F36 1 C5 CONECT F37 1 C2 CONECT N38 3 C14 H381 H382 CONECT C39 4 C33 F40 F41 F42 CONECT F40 1 C39 CONECT F41 1 C39 CONECT F42 1 C39 CONECT F43 1 C6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H381 1 N38 CONECT H382 1 N38 END HET 417 48 HETNAM 417 (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRI HETNAM 2 417 AZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL) HETNAM 3 417 CYCLOHEXANAMINE FORMUL 417 C18 H19 F6 N5 RESIDUE 418 84 CONECT O6 2 C24 HO6 CONECT C24 3 O6 O7 C8 CONECT O7 1 C24 CONECT C8 3 C24 O5 N4 CONECT O5 1 C8 CONECT N4 3 C8 C2 C26 CONECT C2 3 N4 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C7 4 C5 C9 H71 H72 CONECT C9 4 C7 N1 C11 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O4 O23 CONECT O4 1 C10 CONECT O23 2 C10 C40 CONECT C40 4 O23 C41 H401 H402 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 H421 H422 CONECT C11 3 C9 O8 N2 CONECT O8 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C15 4 C13 C14 H151 H152 CONECT C14 4 C15 O1 H141 H142 CONECT O1 2 C14 C32 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 O13 C37 CONECT O13 2 C36 H13 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O12 CONECT O11 1 C38 CONECT O12 2 C38 C39 CONECT C39 4 O12 H391 H392 H393 CONECT C26 3 N4 C27 C25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C25 3 C26 C30 C31 CONECT C31 3 C25 O9 O10 CONECT O9 1 C31 CONECT O10 2 C31 H10 CONECT HO6 1 O6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H13 1 O13 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H10 1 O10 END HET 418 84 HETSYN 418 COMPOUND 6; N-(ALLYLOXYCARBONYL)-4-[N-(CARBOXY-FORMYL)- HETSYN 2 418 2-(BENZOIC ACID)-AMINO]-L-PHENYLALANINYL-AMINO-BUTYLOXY HETSYN 3 418 -(6-HYDROXY-BENZOIC ACID METHYL ESTER) HETNAM 418 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHEN HETNAM 2 418 YL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYD HETNAM 3 418 ROXY-BENZOIC ACID METHYL ESTER FORMUL 418 C34 H35 N3 O12 RESIDUE 421 47 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 N14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C25 CONECT C10 3 C1 C9 H10 CONECT C11 3 C4 N12 N13 CONECT N12 3 C11 H121 H122 CONECT N13 2 C11 H13 CONECT N14 3 C7 C15 H14 CONECT C15 3 N14 C16 O17 CONECT C16 3 C15 C18 C22 CONECT O17 1 C15 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O24 CONECT C22 3 C16 C21 C23 CONECT C23 4 C22 H231 H232 H233 CONECT O24 2 C21 H24 CONECT C25 3 C9 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 O24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 421 47 HETSYN 421 METHYL 6-[AMINO(IMINO)METHYL]-4-[(3-HYDROXY-2-METHYLBEN HETSYN 2 421 ZOYL)AMINO]-2-NAPHTHOATE HETNAM 421 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAP HETNAM 2 421 HTHALENE-2-CARBOXYLIC ACID METHYL ESTER FORMUL 421 C21 H19 N3 O4 RESIDUE 422 53 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 N13 C14 CONECT N13 3 C4 C12 HN13 CONECT C14 3 C12 C15 N18 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 N17 C22 CONECT N17 3 C16 N18 HN17 CONECT N18 2 C14 N17 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C16 C21 H22 CONECT C23 2 C21 N1 CONECT C7 4 C1 N2 H71 H72 CONECT N2 3 C7 C8 C9 CONECT C8 4 N2 C13 H81 H82 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C9 C17 H101 H102 CONECT C13 4 C8 C17 H131 H132 CONECT C17 4 C10 C13 C18 H17 CONECT C18 4 C17 N3 H181 H182 CONECT N3 3 C18 HN31 HN32 CONECT N1 1 C23 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET 422 53 HETNAM 422 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2 HETNAM 2 422 -YL)-1H-INDAZOLE-6-CARBONITRILE FORMUL 422 C23 H24 N6 RESIDUE 426 51 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C4 CONECT N19 3 C17 H191 H192 CONECT C4 3 C17 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C10 C1 CONECT C10 3 C6 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C1 H13 CONECT C1 3 C6 C13 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C20 3 C12 O23 N21 CONECT O23 1 C20 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C28 C24 CONECT C28 3 C22 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 O33 C24 CONECT O33 2 C25 C34 CONECT C34 4 O33 C38 C35 H34 CONECT C38 4 C34 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C34 C36 H351 H352 CONECT C24 3 C22 C25 H24 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H21 1 N21 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H34 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H24 1 C24 END HET 426 51 HETSYN 426 6-[N-(3-CYCLOPENTYLOXYPHENYL)CARBAMYL]-2-NAPHTHALENECAR HETSYN 2 426 BOXAMIDINE HETNAM 426 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL] HETNAM 2 426 -2-NAPHTHAMIDE FORMUL 426 C23 H23 N3 O2 RESIDUE 427 31 CONECT C01 3 C02 C06 N07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 B CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N07 3 C01 C08 H07 CONECT C08 3 N07 N16 N17 CONECT B 3 C04 O10 O13 CONECT O10 2 B C11 CONECT C11 4 O10 C12 C14 H11 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 B C12 CONECT C14 4 C11 O15 H141 H142 CONECT O15 2 C14 H15 CONECT N16 2 C08 H16 CONECT N17 3 C08 H171 H172 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 N07 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H16 1 N16 CONECT H171 1 N17 CONECT H172 1 N17 END HET 427 31 HETNAM 427 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHE HETNAM 2 427 NYL)GUANIDINE FORMUL 427 C10 H14 B1 N3 O3 RESIDUE 429 67 CONECT C1 3 C2 C6 O2 CONECT C2 3 C1 C3 O5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT O5 2 C2 C8 CONECT C9 4 N1 C11 C7 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O4 C23 CONECT C11 3 C9 N2 O8 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C14 4 C15 O1 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT O1 2 C14 C32 CONECT O4 1 C10 CONECT C23 4 C10 H231 H232 H233 CONECT C8 4 O5 C24 H81 H82 CONECT O8 1 C11 CONECT C7 4 C5 C9 H71 H72 CONECT C24 3 C8 O6 O7 CONECT O6 2 C24 HO6 CONECT O7 1 C24 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O13 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O12 CONECT O11 1 C38 CONECT O12 2 C38 C39 CONECT C39 4 O12 H391 H392 H393 CONECT O13 2 C36 H13 CONECT O2 2 C1 HO2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO6 1 O6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H13 1 O13 CONECT HO2 1 O2 END HET 429 67 HETSYN 429 COMPOUND 20 HETNAM 429 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENY HETNAM 2 429 L)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHY HETNAM 3 429 L ESTER FORMUL 429 C25 H30 N2 O10 RESIDUE 42B 17 CONECT N1 3 C6 H1N1 H1N2 CONECT C3 3 O3 C4 O31 CONECT O3 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT O31 2 C3 HO' CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HO' 1 O31 END HET 42B 17 HETNAM 42B 4-AMINO-2-HYDROXYBUTANOIC ACID FORMUL 42B C4 H9 N1 O3 RESIDUE 433 66 CONECT C1A 3 O1C O1B C1D CONECT O1C 1 C1A CONECT O1B 2 C1A HOB1 CONECT C1D 4 C1A C1X C1Y O1E CONECT C1X 4 C1D H1X1 H1X2 H1X3 CONECT C1Y 4 C1D H1Y1 H1Y2 H1Y3 CONECT O1E 2 C1D C1F CONECT C1F 3 O1E C1G C1H CONECT C1G 3 C1F C1I H1G1 CONECT C1I 3 C1G C1K H1I1 CONECT C1K 3 C1I C1J C1L CONECT C1J 3 C1K C1H H1J1 CONECT C1H 3 C1F C1J H1H1 CONECT C1L 4 C1K C1M H1L1 H1L2 CONECT C1M 4 C1L C1N H1M1 H1M2 CONECT C1N 4 C1M N2B H1N1 H1N2 CONECT N2B 3 C1N C2C C2A CONECT C2C 4 N2B C2D H2C1 H2C2 CONECT C2A 3 N2B O2A N3A CONECT O2A 1 C2A CONECT N3A 3 C2A C3B HN31 CONECT C3B 3 N3A C3C C3D CONECT C3C 3 C3B C3E H3C1 CONECT C3E 3 C3C C3G H3E1 CONECT C3G 3 C3E C3F H3G1 CONECT C3F 3 C3G CL3F C3D CONECT CL3F 1 C3F CONECT C3D 3 C3B C3F CL3D CONECT CL3D 1 C3D CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 3 C2D C2F C2G CONECT C2F 3 C2E CL2F C2H CONECT CL2F 1 C2F CONECT C2H 3 C2F C2J H2H1 CONECT C2J 3 C2H C2I H2J1 CONECT C2I 3 C2J C2G H2I1 CONECT C2G 3 C2E C2I F2G CONECT F2G 1 C2G CONECT HOB1 1 O1B CONECT H1X1 1 C1X CONECT H1X2 1 C1X CONECT H1X3 1 C1X CONECT H1Y1 1 C1Y CONECT H1Y2 1 C1Y CONECT H1Y3 1 C1Y CONECT H1G1 1 C1G CONECT H1I1 1 C1I CONECT H1J1 1 C1J CONECT H1H1 1 C1H CONECT H1L1 1 C1L CONECT H1L2 1 C1L CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT HN31 1 N3A CONECT H3C1 1 C3C CONECT H3E1 1 C3E CONECT H3G1 1 C3G CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2H1 1 C2H CONECT H2J1 1 C2J CONECT H2I1 1 C2I END HET 433 66 HETSYN 433 GW2433 HETNAM 433 2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3- HETNAM 2 433 DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL-PROP HETNAM 3 433 IONIC ACID FORMUL 433 C28 H28 Cl3 F1 N2 O4 RESIDUE 434 60 CONECT C1 4 C2 O4 C8 H1 CONECT C2 3 C1 C49 C57 CONECT O4 2 C1 C5 CONECT C5 4 O4 C6 C10 C13 CONECT C6 4 C5 C8 C24 H6 CONECT C8 4 C1 C6 C28 H8 CONECT C10 3 C5 C11 O12 CONECT C11 3 C10 C15 C23 CONECT O12 1 C10 CONECT C13 3 C5 O14 C23 CONECT O14 1 C13 CONECT C15 3 C11 C17 H15 CONECT C17 3 C15 C19 C3 CONECT C19 3 C17 C21 H19 CONECT C21 3 C19 C23 H21 CONECT C23 3 C11 C13 C21 CONECT C24 3 C6 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 H26 CONECT C28 3 C8 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 H30 CONECT C31 3 N30 C33 C41 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C37 H35 CONECT C37 3 C35 C38 C39 CONECT C38 3 C37 N43 C47 CONECT C39 3 C37 C41 H39 CONECT C41 3 C31 C39 H41 CONECT N43 2 C38 N44 CONECT N44 2 N43 S46 CONECT S46 2 N44 C47 CONECT C47 3 C38 S46 H47 CONECT C49 3 C2 C51 H49 CONECT C51 3 C49 C53 CL1 CONECT C53 3 C51 C55 CL2 CONECT C55 3 C53 C57 H55 CONECT C57 3 C2 C55 H57 CONECT C3 4 C17 H31 H32 H33A CONECT CL1 1 C51 CONECT CL2 1 C53 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H26 1 O26 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33A 1 C3 END HET 434 60 HETSYN 434 BILH 434 HETNAM 434 SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-AM HETNAM 2 434 INO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]-TETRAHYDROFURAN- HETNAM 3 434 2,2'-5-METHYL-INDAN-1,3-DIONE] FORMUL 434 C29 H19 Cl2 N3 O6 S1 RESIDUE 43A 41 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 HO7 CONECT O8 2 C2 C9 CONECT C9 4 O8 H91 H92 H93 CONECT C10 3 C4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C12 C17 H16 CONECT C17 3 N16 C18 O19 CONECT C18 3 C13 C17 C20 CONECT O19 1 C17 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 N22 C25 CONECT N22 3 C21 C23 H22 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C24 H25 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 43A 41 HETNAM 43A (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMET HETNAM 2 43A HYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE FORMUL 43A C20 H16 N2 O3 RESIDUE 43B 78 CONECT C8 4 C9 C4 HD1 HD2 CONECT C9 4 C8 C10 HE1 HE2 CONECT C10 3 C9 S11 N14 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 C18 CONECT C13 3 C12 N14 C15 CONECT N14 2 C10 C13 CONECT C15 3 C13 C16 HF CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 HG CONECT C18 3 C12 C17 HH CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 C21 HI1 CONECT C21 3 C20 C22 HJ1 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 HJ2 CONECT C24 3 C19 C23 HI2 CONECT C25 3 C22 N26 O29 CONECT N26 3 C25 S27 H26 CONECT S27 4 N26 C28 O30 O31 CONECT C28 3 S27 C32 C36 CONECT O29 1 C25 CONECT O30 1 S27 CONECT O31 1 S27 CONECT C32 3 C28 C33 HK CONECT C33 3 C32 C34 N37 CONECT C34 3 C33 C35 N40 CONECT C35 3 C34 C36 HL CONECT C36 3 C28 C35 HM CONECT N37 3 C33 O38 O39 CONECT O38 1 N37 CONECT O39 1 N37 CONECT N40 3 C34 C41 H40 CONECT C41 4 N40 C42 HN1 HN2 CONECT C42 4 C41 S43 HO1 HO2 CONECT S43 2 C42 C44 CONECT C44 3 S43 C45 C49 CONECT C45 3 C44 C46 HP1 CONECT C46 3 C45 C47 HQ1 CONECT C47 3 C46 C48 HR CONECT C48 3 C47 C49 HQ2 CONECT C49 3 C44 C48 HP2 CONECT C1 3 C2 C6 HA CONECT C2 3 C1 C3 HB1 CONECT C3 3 C2 C4 HC1 CONECT C4 3 C8 C3 C5 CONECT C5 3 C4 C6 HC2 CONECT C6 3 C1 C5 HB2 CONECT HD1 1 C8 CONECT HD2 1 C8 CONECT HE1 1 C9 CONECT HE2 1 C9 CONECT HF 1 C15 CONECT HG 1 C17 CONECT HH 1 C18 CONECT HI1 1 C20 CONECT HJ1 1 C21 CONECT HJ2 1 C23 CONECT HI2 1 C24 CONECT H26 1 N26 CONECT HK 1 C32 CONECT HL 1 C35 CONECT HM 1 C36 CONECT H40 1 N40 CONECT HN1 1 C41 CONECT HN2 1 C41 CONECT HO1 1 C42 CONECT HO2 1 C42 CONECT HP1 1 C45 CONECT HQ1 1 C46 CONECT HR 1 C47 CONECT HQ2 1 C48 CONECT HP2 1 C49 CONECT HA 1 C1 CONECT HB1 1 C2 CONECT HC1 1 C3 CONECT HC2 1 C5 CONECT HB2 1 C6 END HET 43B 78 HETNAM 43B 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]B HETNAM 2 43B ENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFON HETNAM 3 43B AMIDE FORMUL 43B C36 H30 N4 O5 S3 RESIDUE 43P 34 CONECT OAQ 2 CAF HAQ CONECT CAF 3 OAQ CAJ CAC CONECT CAJ 3 CAF CAL HAJ CONECT CAL 3 CAJ OAR CAM CONECT OAR 2 CAL HAR CONECT CAM 3 CAL CAS CAG CONECT CAS 4 CAM CAT HAS1 HAS2 CONECT CAT 4 CAS HAT1 HAT2 HAT3 CONECT CAG 3 CAM CAC HAG CONECT CAC 3 CAF CAG CAB CONECT CAB 3 CAC NAE CAA CONECT NAE 2 CAB NAI CONECT NAI 3 NAE CAK HAI CONECT CAK 3 NAI CAA HAK CONECT CAA 3 CAB CAK CAD CONECT CAD 3 CAA CAP NAH CONECT CAP 3 CAD NAN HAP CONECT NAN 3 CAP CAO HAN CONECT CAO 3 NAN NAH HAO CONECT NAH 2 CAD CAO CONECT HAQ 1 OAQ CONECT HAJ 1 CAJ CONECT HAR 1 OAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAG 1 CAG CONECT HAI 1 NAI CONECT HAK 1 CAK CONECT HAP 1 CAP CONECT HAN 1 NAN CONECT HAO 1 CAO END HET 43P 34 HETNAM 43P 4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1 HETNAM 2 43P H-PYRAZOLE FORMUL 43P C14 H14 N4 O2 RESIDUE 442 54 CONECT O3 2 C8 HO3 CONECT C8 4 O3 O2 C7 H8 CONECT O2 2 C8 HO2 CONECT C7 4 C8 C5 H71 H72 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 BR2 C2 CONECT BR2 1 C3 CONECT C2 3 C3 C1 O4 CONECT C1 3 C6 C2 BR1 CONECT BR1 1 C1 CONECT O4 2 C2 C11 CONECT C11 3 O4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 O CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O 2 C14 HO CONECT C17 4 C13 O1 N28 H17 CONECT O1 2 C17 HO1 CONECT N28 3 C17 C29 H28 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C35 C33 H34 CONECT HO3 1 O3 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO 1 O CONECT H17 1 C17 CONECT HO1 1 O1 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET 442 54 HETSYN 442 [3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-PHENOXY) HETSYN 2 442 -PHENYL]-ACETIC ACID HETNAM 442 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)A HETNAM 2 442 MINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL FORMUL 442 C23 H23 Br2 N1 O5 RESIDUE 444 43 CONECT O13 1 S12 CONECT S12 4 O13 O14 C01 N15 CONECT O14 1 S12 CONECT C01 3 S12 C02 C06 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N15 3 S12 C16 C23 CONECT C16 4 N15 C19 H161 H162 CONECT C19 4 C16 F22 F21 F20 CONECT F22 1 C19 CONECT F21 1 C19 CONECT F20 1 C19 CONECT C23 3 N15 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 C33 CONECT C33 4 C26 C34 O42 C38 CONECT C34 4 C33 F36 F37 F35 CONECT F36 1 C34 CONECT F37 1 C34 CONECT F35 1 C34 CONECT O42 2 C33 H42 CONECT C38 4 C33 F39 F40 F41 CONECT F39 1 C38 CONECT F40 1 C38 CONECT F41 1 C38 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H42 1 O42 END HET 444 43 HETNAM 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROX HETNAM 2 444 Y-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE FORMUL 444 C17 H12 F9 N1 O3 S1 RESIDUE 448 46 CONECT F9 1 C6 CONECT C6 3 F9 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 F10 C3 CONECT F10 1 C2 CONECT C5 3 C6 F8 C4 CONECT F8 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C11 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 N20 C15 H12 CONECT N20 3 C12 H201 H202 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 O22 N19 CONECT O22 1 C16 CONECT N19 3 C16 C25 C29 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT C29 4 N19 C34 C28 H29 CONECT C34 4 C29 H341 H342 H343 CONECT C28 3 C29 N27 N41 CONECT N27 3 C26 C28 N39 CONECT N39 2 N27 C40 CONECT N41 2 C28 C40 CONECT C40 3 N39 N41 C41 CONECT C41 4 C40 F29 F27 F28 CONECT F29 1 C41 CONECT F27 1 C41 CONECT F28 1 C41 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET 448 46 HETNAM 448 (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1 HETNAM 2 448 ,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TR HETNAM 3 448 IFLUOROPHENYL)BUTAN-2-AMINE FORMUL 448 C17 H17 F6 N5 O1 RESIDUE 44B 30 CONECT F35 1 C34 CONECT C34 4 F35 F37 F36 C33 CONECT F37 1 C34 CONECT F36 1 C34 CONECT C33 4 C34 O42 C38 C26 CONECT O42 2 C33 H42 CONECT C38 4 C33 F39 F40 F41 CONECT F39 1 C38 CONECT F40 1 C38 CONECT F41 1 C38 CONECT C26 3 C33 C27 C25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C23 H28 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 N15 CONECT N15 3 C23 C16 H15 CONECT C16 4 N15 C19 H161 H162 CONECT C19 4 C16 F22 F21 F20 CONECT F22 1 C19 CONECT F21 1 C19 CONECT F20 1 C19 CONECT H42 1 O42 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 END HET 44B 30 HETNAM 44B 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMIN HETNAM 2 44B O]PHENYL}PROPAN-2-OL FORMUL 44B C11 H8 F9 N1 O1 RESIDUE 44C 64 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C13 CONECT C7 3 C3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C6 O14 O15 CONECT O14 2 C13 H14 CONECT O15 1 C13 CONECT O16 2 C10 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 C20 H181 H182 CONECT C19 4 C20 O21 H191 H192 CONECT C20 4 C18 C19 H201 H202 CONECT O21 2 C19 C22 CONECT C22 3 O21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C25 C29 H28 CONECT C29 3 N28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 C35 CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 H37 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 O14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 N28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H37 1 O37 END HET 44C 64 HETNAM 44C 4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-B HETNAM 2 44C IPHENYL-4-CARBOXYLIC ACID FORMUL 44C C30 H27 N1 O6 RESIDUE 44D 83 CONECT C1 3 C2 C15 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C16 HC4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C20 O6 CONECT C7 4 C8 C20 O7 HC7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 C18 C19 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 O14 H141 H142 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C10 C11 C20 CONECT C20 3 C6 C7 C19 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1B CONECT O9 2 C9 HO9 CONECT O11 2 C11 H11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT O14 2 C14 H14 CONECT C1B 4 O7 C2B O5B H1B CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B C4B O3' H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6'1 H6'2 H6'3 CONECT O3' 2 C3B H3'O CONECT O4B 2 C4B C1' CONECT O5B 2 C1B C5B CONECT C1' 4 O4B C2' O5' H1' CONECT C2' 4 C1' C3' H2B H2D CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6B H6D H6E CONECT O4' 2 C4' H4'O CONECT O5' 2 C1' C5' CONECT N3' 3 C3' H3'1 H3'2 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC7 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H11 1 O11 CONECT H14 1 O14 CONECT H1B 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6'1 1 C6B CONECT H6'2 1 C6B CONECT H6'3 1 C6B CONECT H3'O 1 O3' CONECT H1' 1 C1' CONECT H2B 1 C2' CONECT H2D 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6B 1 C6' CONECT H6D 1 C6' CONECT H6E 1 C6' CONECT H4'O 1 O4' CONECT H3'1 1 N3' CONECT H3'2 1 N3' END HET 44D 83 HETSYN 44D 4'-(O-ALPHA-L-DAUNOSAMINYL)-4-DEMETHOXYDOXORUBICIN HETNAM 44D 7-[5-(4-AMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLO HETNAM 2 44D XY)-4-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY]-6,9,11 HETNAM 3 44D -TRIHYDROXY-9-(2-HYDROXY-ACETYL)-7,8,9,10-TETRAHYDRO-NA HETNAM 4 44D PHTHACENE-5,12-DIONE FORMUL 44D C32 H37 N1 O13 RESIDUE 450 78 CONECT C1 4 O1 N2 N7 H1 CONECT O1 2 C1 HO1 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 C20 H21A H22A CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 N7 C61 H6 CONECT N7 3 C1 C6 C7 CONECT C7 4 N7 C70 H71A H72 CONECT C20 3 C2 C21 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C28 H23 CONECT C28 3 C23 N29 C29 CONECT N29 3 C28 HN21 HN22 CONECT C29 3 C20 C28 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C79 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 N79 C77 CONECT N79 3 C72 HN71 HN72 CONECT C77 3 C72 C78 H77 CONECT C78 3 C77 C79 H78 CONECT C79 3 C70 C78 H79 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN21 1 N29 CONECT HN22 1 N29 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT HN71 1 N79 CONECT HN72 1 N79 CONECT H77 1 C77 CONECT H78 1 C78 CONECT H79 1 C79 END HET 450 78 HETSYN 450 DMP450 HETNAM 450 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI HETNAM 2 450 S(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7-BIA(PHENY HETNAM 3 450 LMETHYL)-2H-1,3-DIAZEPINONE FORMUL 450 C33 H38 N4 O3 RESIDUE 452 39 CONECT C1 4 C2 H11 H12A H13A CONECT C2 3 C1 O1 C3 CONECT O1 1 C2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 N1 CONECT N1 3 C8 C9 HN1 CONECT C9 4 N1 C10 H91 H92 CONECT C10 3 C9 O2 N2 CONECT O2 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 3 N2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 O3 O4 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT CL1 1 C6 CONECT F1 1 C5 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO3 1 O3 END HET 452 39 HETNAM 452 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BE HETNAM 2 452 NZOIC ACID FORMUL 452 C17 H14 Cl1 F1 N2 O4 RESIDUE 458 39 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAJ 4 CAK CAO CAI HAJ CONECT CAO 3 CAJ CAR CAQ CONECT CAR 4 CAO HAR1 HAR2 HAR3 CONECT CAQ 3 CAO CAP HAQ CONECT CAP 4 CAQ CAL HAP1 HAP2 CONECT CAL 4 CAK CAP CAT CAM CONECT CAT 4 CAL OAU HAT1 HAT2 CONECT OAU 2 CAT HAU CONECT CAM 4 CAL OAH HAM1 HAM2 CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB OAG CAF CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ 1 CAJ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAQ 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU 1 OAU CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 458 39 HETNAM 458 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3 HETNAM 2 458 .3.1]NON-7-EN-2-YL]PHENOL FORMUL 458 C16 H20 O3 RESIDUE 459 44 CONECT CAT 4 CAK HAT1 HAT2 HAT3 CONECT CAK 4 CAT CAJ CAL HAK CONECT CAJ 4 CAK CAN CAI HAJ CONECT CAN 4 CAJ CAQ CAP HAN CONECT CAQ 4 CAN HAQ1 HAQ2 HAQ3 CONECT CAP 4 CAN CAO HAP1 HAP2 CONECT CAO 4 CAP CAL HAO1 HAO2 CONECT CAL 4 CAK CAO CAR CAM CONECT CAR 4 CAL OAS HAR1 HAR2 CONECT OAS 2 CAR HAS CONECT CAM 4 CAL OAH HAM1 HAM2 CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB OAG CAF CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS 1 OAS CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 459 44 HETNAM 459 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABI HETNAM 2 459 CYCLO[3.3.1]NON-7-EN-2-YL]PHENOL FORMUL 459 C17 H24 O3 RESIDUE 45P 42 CONECT N1 3 C2 H30 H31 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 O5 C6 CONECT O5 2 C4 H32 CONECT C6 3 C4 N7 C10 CONECT N7 2 C6 N8 CONECT N8 3 N7 N9 C12 CONECT N9 2 N8 C10 CONECT C10 3 C6 N9 N11 CONECT N11 2 C2 C10 CONECT C12 3 N8 C13 C17 CONECT C13 3 C12 C14 H34 CONECT C14 3 C13 C15 H33 CONECT C15 3 C14 C16 H36 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H35 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H37 CONECT C21 4 N20 C22 H38 H39 CONECT C22 3 C21 C23 C29 CONECT C23 3 C22 C24 H42 CONECT C24 3 C23 CL1 C26 CONECT CL1 1 C24 CONECT C26 3 C24 C27 H41 CONECT C27 3 C26 CL2 C29 CONECT CL2 1 C27 CONECT C29 3 C22 C27 H40 CONECT H30 1 N1 CONECT H31 1 N1 CONECT H32 1 O5 CONECT H34 1 C13 CONECT H33 1 C14 CONECT H36 1 C15 CONECT H35 1 C17 CONECT H37 1 N20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H42 1 C23 CONECT H41 1 C26 CONECT H40 1 C29 END HET 45P 42 HETNAM 45P 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2- HETNAM 2 45P YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE FORMUL 45P C18 H13 Cl2 N7 O2 RESIDUE 460 37 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C8 CONECT N7 2 C2 C6 CONECT C8 3 C6 N9 C13 CONECT N9 3 C8 N10 HN9 CONECT N10 3 N9 C12 H10 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 C15 N23 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 N23 CONECT N23 2 C14 C22 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 460 37 HETSYN 460 NAPHTHYRIDINE INHIBITOR HETNAM 460 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-YL HETNAM 2 460 ]-1,5-NAPHTHYRIDINE FORMUL 460 C17 H15 N5 RESIDUE 464 67 CONECT C38 4 C39 N37 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 N37 H421 H422 CONECT N37 3 C38 C42 C36 CONECT C36 4 N37 C35 H361 H362 CONECT C35 4 C36 N33 H351 H352 CONECT N33 3 C35 C31 HN33 CONECT C31 3 N33 O32 C29 CONECT O32 1 C31 CONECT C29 3 C31 C30 C28 CONECT C30 3 C29 C25 H30 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C30 C26 C23 CONECT C23 3 C25 C24 C22 CONECT C24 3 C23 C19 H24 CONECT C22 3 C23 N20 H22 CONECT N20 3 C22 C19 HN20 CONECT C19 3 C24 N20 C18 CONECT C18 4 C19 C4 H181 H182 CONECT C4 3 C18 C6 C2 CONECT C6 3 C4 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 2 C2 C5 CONECT C5 3 C6 N1 C10 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 N11 CONECT N11 3 C8 C13 HN11 CONECT C13 3 N11 O17 N14 CONECT O17 1 C13 CONECT N14 3 C13 H141 H142 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN33 1 N33 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H22 1 C22 CONECT HN20 1 N20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT H141 1 N14 CONECT H142 1 N14 END HET 464 67 HETNAM 464 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}MET HETNAM 2 464 HYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)BENZAMIDE FORMUL 464 C28 H30 N6 O3 RESIDUE 468 46 CONECT C1 4 C2 C6 H8 H1 CONECT C2 4 C1 C3 H2 H10 CONECT C3 4 C2 C4 N11 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C1 C5 H7 H6 CONECT C7 3 C8 N11 O15 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 C15 HN13 CONECT O14 1 C12 CONECT O15 1 C7 CONECT C15 3 N13 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 CL1 CONECT C16 3 C15 C17 C23 CONECT C23 4 C16 H231 H232 H233 CONECT CL1 1 C17 CONECT HN13 1 N13 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H7 1 C6 CONECT H6 1 C6 CONECT H8 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 468 46 HETNAM 468 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRR HETNAM 2 468 OLIDINE-3-CARBOXAMIDE FORMUL 468 C18 H23 Cl1 N2 O2 RESIDUE 46D 51 CONECT O6A 2 C6 H6A CONECT C6 3 O6A O6B C5 CONECT O6B 1 C6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 OP1 H4 CONECT OP1 2 C4 CP1 CONECT CP1 4 OP1 OP5 CP2 HP1 CONECT OP5 2 CP1 CP5 CONECT CP5 4 OP5 CP6 CP4 HP5 CONECT CP6 4 CP5 OP6 HP61 HP62 CONECT OP6 2 CP6 CP7 CONECT CP7 4 OP6 CP9 CP8 OP4 CONECT CP9 3 CP7 OP7 OP8 CONECT OP7 1 CP9 CONECT OP8 2 CP9 HP8 CONECT CP8 4 CP7 HP81 HP82 HP83 CONECT OP4 2 CP7 CP4 CONECT CP4 4 CP5 OP4 CP3 HP4 CONECT CP3 4 CP4 OP3 CP2 HP3 CONECT OP3 2 CP3 H6 CONECT CP2 4 CP1 CP3 OP2 HP2 CONECT OP2 2 CP2 H7 CONECT O1 2 C1 HO1 CONECT H6A 1 O6A CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HP1 1 CP1 CONECT HP5 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP8 1 OP8 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP4 1 CP4 CONECT HP3 1 CP3 CONECT H6 1 OP3 CONECT HP2 1 CP2 CONECT H7 1 OP2 CONECT HO1 1 O1 END HET 46D 51 HETSYN 46D 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA- HETSYN 2 46D D-GLUCURONIC ACID HETNAM 46D (4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,5, HETNAM 2 46D 6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7-DIHYDROXY- HETNAM 3 46D 2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID) FORMUL 46D C15 H22 O14 RESIDUE 46M 31 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C4 C2 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C7 CONECT C7 4 O4 C9 C8 O6 CONECT C9 3 C7 O7 O8 CONECT O7 2 C9 HO7 CONECT O8 1 C9 CONECT C8 4 C7 H81 H82 H83 CONECT O6 2 C7 C6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HO2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 46M 31 HETSYN 46M [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE] HETNAM 46M (4AR,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-2-METHYLP HETNAM 2 46M YRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID FORMUL 46M C9 H14 O8 RESIDUE 471 81 CONECT N 3 CA C1A HN CONECT CA 4 N CB C4A HCA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HCD1 CONECT CD2 3 CG CE2 HCD2 CONECT CE1 3 CD1 CZ HCE1 CONECT CE2 3 CD2 CZ HCE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C3A CONECT C1A 3 N C1F C1B CONECT C1F 3 C1A C1G HC1F CONECT C1B 4 C1A H1B1 H1B2 HIB3 CONECT C1H 3 C1I C1M C1G CONECT C1I 3 C1H C1J HC1I CONECT C1J 3 C1I C1K HC1J CONECT C1K 3 C1J C1N C1L CONECT C1N 4 C1K F1Q F1P F1O CONECT F1Q 1 C1N CONECT F1P 1 C1N CONECT F1O 1 C1N CONECT C1L 3 C1K C1M HC1L CONECT C1M 3 C1H C1L HC1M CONECT C1G 3 C1F C1H O1G CONECT O1G 1 C1G CONECT O3F 2 C3G C3D CONECT C3G 3 O3F N3H C3I CONECT N3H 2 C3G C3C CONECT C3C 3 N3H C3D C3B CONECT C3D 3 O3F C3C C3E CONECT C3E 4 C3D H3E1 H3E2 H3E3 CONECT C3I 3 C3G C3N C3J CONECT C3N 3 C3I C3M HC3N CONECT C3M 3 C3N C3L HC3M CONECT C3L 3 C3M C3K HC3L CONECT C3K 3 C3L C3J HC3K CONECT C3J 3 C3I C3K HC3J CONECT C3A 4 OH C3B H3A1 H3A2 CONECT C3B 4 C3C C3A H3B1 H3B2 CONECT C4A 4 CA N4B H4A1 H4A2 CONECT N4B 3 C4A C4C HN4B CONECT C4C 3 N4B O4C C4D CONECT O4C 1 C4C CONECT C4D 4 C4C C4E H4D1 H4D2 CONECT C4E 4 C4D H4E1 H4E2 H4E3 CONECT HN 1 N CONECT HCA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HCD1 1 CD1 CONECT HCD2 1 CD2 CONECT HCE1 1 CE1 CONECT HCE2 1 CE2 CONECT HC1F 1 C1F CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT HIB3 1 C1B CONECT HC1I 1 C1I CONECT HC1J 1 C1J CONECT HC1L 1 C1L CONECT HC1M 1 C1M CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3E3 1 C3E CONECT HC3N 1 C3N CONECT HC3M 1 C3M CONECT HC3L 1 C3L CONECT HC3K 1 C3K CONECT HC3J 1 C3J CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN4B 1 N4B CONECT H4D1 1 C4D CONECT H4D2 1 C4D CONECT H4E1 1 C4E CONECT H4E2 1 C4E CONECT H4E3 1 C4E END HET 471 81 HETNAM 471 N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) HETNAM 2 471 PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1, HETNAM 3 471 3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE FORMUL 471 C35 H36 F3 N3 O4 RESIDUE 474 62 CONECT C1 4 C2 C5 C32 H1 CONECT C2 4 C1 C3 N6 H2 CONECT C3 3 C2 N4 O7 CONECT N4 3 C3 C18 C21 CONECT C5 3 C1 O8 N9 CONECT N6 3 C2 HN61 HN62 CONECT O7 1 C3 CONECT O8 1 C5 CONECT N9 3 C5 C10 C14 CONECT C10 4 N9 H101 H102 H103 CONECT C14 4 N9 H141 H142 H143 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 C20 F28 F62 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 N4 C20 H211 H212 CONECT F28 1 C19 CONECT C29 4 C30 C34 C51 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C1 C31 C33 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C48 3 C49 N53 N56 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C29 C50 C52 CONECT C52 3 C51 N53 H52 CONECT N53 3 C48 C52 N54 CONECT N54 2 N53 C55 CONECT C55 3 N54 N56 H55 CONECT N56 2 C48 C55 CONECT F62 1 C19 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H1 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H32 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H52 1 C52 CONECT H55 1 C55 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 END HET 474 62 HETSYN 474 6-(4-{(1S,2S)-2-AMMONIO-3-(3,3-DIFLUOROPYRROLIDIN-1-YL) HETSYN 2 474 -1-[(DIMETHYLAMINO)CARBONYL] -3-OXOPROPYL}CYCLOHEXYL)[1 HETSYN 3 474 ,2,4]TRIAZOLO[1,5-A]PYRIDIN-1-IUM HETNAM 474 (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIM HETNAM 2 474 ETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6- HETNAM 3 474 YLCYCLOHEXYL)BUTANAMIDE FORMUL 474 C22 H30 F2 N6 O2 RESIDUE 478 70 CONECT C1 4 C4 O6 H11A H12A CONECT C2 4 C4 C25 H21A H22A CONECT C3 3 N1 O1 O2 CONECT C4 4 C1 C2 O1 H4 CONECT C5 4 C6 C7 N1 H5 CONECT C6 4 C5 C14 O3 H6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C13 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 C11 C12 H13 CONECT C14 4 C6 N2 H141 H142 CONECT C15 4 C16 N2 H151 H152 CONECT C16 4 C15 C23 C24 H16 CONECT C17 3 C18 C22 S1 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N3 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C2 O6 H251 H252 CONECT N1 3 C3 C5 HN1 CONECT N2 3 C14 C15 S1 CONECT N3 3 C20 HN31 HN32 CONECT O1 2 C3 C4 CONECT O2 1 C3 CONECT O3 2 C6 HO3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT O6 2 C1 C25 CONECT S1 4 C17 N2 O4 O5 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HO3 1 O3 END HET 478 70 HETNAM 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL- HETNAM 2 478 2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL E HETNAM 3 478 STER FORMUL 478 C25 H35 N3 O6 S1 RESIDUE 485 51 CONECT O1 2 C2 H1 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 H101 H102 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C18 H14 CONECT C15 3 C14 O16 O17 CONECT O16 2 C15 H16 CONECT O17 1 C15 CONECT C18 4 C14 C19 O23 H18 CONECT C19 4 C18 C20 O24 H19 CONECT C20 4 C19 C21 O25 H20 CONECT C21 4 C20 C22 O26 H21 CONECT C22 4 C21 O23 C27 H2 CONECT O23 2 C18 C22 CONECT O24 2 C19 H24 CONECT O25 2 C20 H25 CONECT O26 2 C21 H26 CONECT C27 4 C22 H271 H272 H273 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H2 1 C22 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H26 1 O26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 485 51 HETSYN 485 SB-284485 HETNAM 485 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-T HETNAM 2 485 RIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID FORMUL 485 C17 H24 N2 O8 RESIDUE 486 67 CONECT O30 1 C2 CONECT C2 3 O30 C1 C3 CONECT C1 4 C2 C6 HC1A HC12 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C7 C5 CONECT C7 4 C4 C8 HC71 HC72 CONECT C5 3 C4 C6 C10 CONECT C6 4 C1 C5 HC61 HC62 CONECT C10 3 C5 C14 C9 CONECT C14 4 C10 C18 C13 HC14 CONECT C18 3 C14 C22 C26 CONECT C22 3 C18 C23 HC22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 N27 C25 CONECT N27 3 C24 C29 C28 CONECT C29 4 N27 H291 H292 H293 CONECT C28 4 N27 H281 H282 H283 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C18 C25 HC26 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C19 C17 C11 CONECT C19 4 C12 H191 H192 H193 CONECT C17 4 C12 C31 O3 C16 CONECT C31 2 C17 C30 CONECT C30 2 C31 C32 CONECT C32 4 C30 H321 H322 H323 CONECT O3 2 C17 HO3 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C11 H151 H152 CONECT C11 4 C12 C15 C9 HC11 CONECT C9 4 C10 C11 C8 HC9 CONECT C8 4 C7 C9 HC81 HC82 CONECT HC1A 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC14 1 C14 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO3 1 O3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HC11 1 C11 CONECT HC9 1 C9 CONECT HC81 1 C8 CONECT HC82 1 C8 END HET 486 67 HETSYN 486 RU-486, MIFEPRISTONE HETNAM 486 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PRO HETNAM 2 486 P-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CY HETNAM 3 486 CLOPENTA[A]PHENANTHREN-3-ONE FORMUL 486 C29 H35 N1 O2 RESIDUE 493 81 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O28 CONECT C4 3 C3 C5 P71 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C9 CONECT C7 4 C8 O28 H71 H72A CONECT C8 3 C7 O79 O80 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C11 N13 H10 CONECT C11 3 C10 N12 O17 CONECT N12 3 C11 C18 H12 CONECT N13 3 C10 C14 H13 CONECT C14 3 N13 C15 O16 CONECT C15 4 C14 H151 H152 H153 CONECT O16 1 C14 CONECT O17 1 C11 CONECT C18 4 N12 C19 C24 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 C25 CONECT C24 3 C18 N23 O27 CONECT C25 4 N23 C26 H251 H252 CONECT C26 3 C25 C49 C53 CONECT O27 1 C24 CONECT O28 2 C3 C7 CONECT C49 3 C26 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 C58 CONECT C52 3 C51 C53 H52 CONECT C53 3 C26 C52 H53 CONECT C58 3 C51 C59 C63 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C58 C62 H63 CONECT P71 4 C4 O72 O73 O74 CONECT O72 2 P71 H72 CONECT O73 1 P71 CONECT O74 2 P71 H74 CONECT O79 2 C8 H79 CONECT O80 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72A 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H72 1 O72 CONECT H74 1 O74 CONECT H79 1 O79 END HET 493 81 HETSYN 493 RU85493 HETNAM 493 {4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN HETNAM 2 493 -3-YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENOXY}-ACETIC ACID FORMUL 493 C32 H36 N3 O9 P1 RESIDUE 497 52 CONECT C47 4 C45 H471 H472 H473 CONECT C45 4 C47 C39 H451 H452 CONECT C39 4 C45 C38 C27 H39 CONECT C38 4 C39 N37 H381 H382 CONECT N37 3 C38 C36 H37 CONECT C36 4 N37 C26 H361 H362 CONECT C26 3 C36 C27 C25 CONECT C27 3 C39 C26 C28 CONECT C28 3 C27 C22 H28 CONECT C22 3 C28 N21 C24 CONECT N21 3 C22 C20 H21 CONECT C20 3 N21 O23 C11 CONECT O23 1 C20 CONECT C11 3 C20 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C4 H13 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C17 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C10 CONECT C10 3 C11 C3 H10 CONECT C17 3 C6 N18 N19 CONECT N18 3 C17 H181 H182 CONECT N19 2 C17 H19 CONECT C24 3 C22 C25 H24 CONECT C25 3 C26 C24 H25 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H37 1 N37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H28 1 C28 CONECT H21 1 N21 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H19 1 N19 CONECT H24 1 C24 CONECT H25 1 C25 END HET 497 52 HETSYN 497 6-[N-(4-ETHYL-1,2,3,4-TETRAHYDRO-6-ISOQUINOLINYL)CARBAM HETSYN 2 497 YL]-2-NAPHTHALENECARBOXAMIDINE HETNAM 497 6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4-TETRAHYD HETNAM 2 497 ROISOQUINOLIN-6-YL]-2-NAPHTHAMIDE FORMUL 497 C23 H24 N4 O1 RESIDUE 49A 39 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 N9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT N4 3 C4 HN41 HN42 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT N9 3 C9 HN91 HN92 CONECT O10 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HN91 1 N9 CONECT HN92 1 N9 END HET 49A 39 HETNAM 49A 4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACI HETNAM 2 49A D FORMUL 49A C11 H19 N3 O6 RESIDUE 4A3 18 CONECT C3 3 C2 C4 H3 CONECT C5 3 C8 C4 C6 CONECT C8 3 C5 O10 O11 CONECT O9 2 C7 HO9 CONECT C2 3 C3 C7 N1 CONECT C4 3 C3 C5 H4 CONECT C6 3 C5 C7 H6 CONECT C7 3 O9 C2 C6 CONECT O10 1 C8 CONECT O11 2 C8 HO11 CONECT N1 3 C2 HN11 HN12 CONECT H3 1 C3 CONECT HO9 1 O9 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO11 1 O11 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 4A3 18 HETNAM 4A3 4-AMINO-3-HYDROXYBENZOIC ACID FORMUL 4A3 C7 H7 N1 O3 RESIDUE 4AA 18 CONECT OAB 2 CAH HAB CONECT CAH 3 OAB OAC CAL CONECT OAC 1 CAH CONECT CAL 3 CAH CAG CAI CONECT CAG 3 CAL CAF HAG CONECT CAF 3 CAG CAJ HAF CONECT CAJ 3 CAF CLAE CAK CONECT CLAE 1 CAJ CONECT CAK 3 CAJ OAD CAI CONECT OAD 2 CAK HAD CONECT CAI 3 CAL CAK NAA CONECT NAA 3 CAI HAA1 HAA2 CONECT HAB 1 OAB CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAD 1 OAD CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET 4AA 18 HETSYN 4AA 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID HETNAM 4AA 4-CHLORO-3-HYDROXYANTHRANILIC ACID FORMUL 4AA C7 H6 Cl1 N1 O3 RESIDUE 4AB 33 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H22 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 NH4 C4A CONECT NH4 3 C4 HH41 HH42 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 3 C4A C6 H5 CONECT N8 3 C8A C7 H8 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 N8 C6 H71 H72 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 H9O1 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 H113 H112 H111 CONECT O10 2 C10 H1O1 CONECT H22 1 N2 CONECT H21 1 N2 CONECT HH41 1 NH4 CONECT HH42 1 NH4 CONECT H5 1 N5 CONECT H8 1 N8 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H9O1 1 O9 CONECT H10 1 C10 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H1O1 1 O10 END HET 4AB 33 HETSYN 4AB 4-AMINO 5,6,7,8-TETRAHYDROBIOPTERIN HETNAM 4AB 2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-YL]-5,6,7,8-TETRAHY HETNAM 2 4AB DROPTERIDINE FORMUL 4AB C9 H16 N6 O2 RESIDUE 4AC 40 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C7 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 N4 O7 CM7 CONECT O7 1 C7 CONECT CM7 4 C7 HM71 HM72 HM73 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 END HET 4AC 40 HETNAM 4AC N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE FORMUL 4AC C11 H16 N3 O9 P1 RESIDUE 4AD 52 CONECT O2P 1 P CONECT P 4 O2P O1P O3P O5' CONECT O1P 2 P HOP1 CONECT O3P 2 P C CONECT C 3 O3P O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 4 CA HN1 HN2 HN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HOP1 1 O1P CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 END HET 4AD 52 HETSYN 4AD ASNAMP HETNAM 4AD 4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSP HETNAM 2 4AD HATE FORMUL 4AD C14 H21 N7 O9 P1 1+ RESIDUE 4AF 28 CONECT C11 4 C8 H111 H112 H113 CONECT C8 3 C11 O2 C7 CONECT O2 1 C8 CONECT C7 3 C8 C9 C6 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C4 H10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C10 C5 C3 CONECT C3 4 C4 C1 H31 H32 CONECT C1 4 C3 C2 N H1 CONECT C2 3 C1 OX1 O CONECT OX1 2 C2 HX1 CONECT O 1 C2 CONECT N 3 C1 HN1 HN2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT HX1 1 OX1 CONECT HN1 1 N CONECT HN2 1 N END HET 4AF 28 HETSYN 4AF P-ACETYLPHENYLALANINE HETNAM 4AF 4-ACETYL-L-PHENYLALANINE FORMUL 4AF C11 H13 N1 O3 RESIDUE 4AH 95 CONECT C1 4 C2 C24 O36 C41 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 C13 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT C24 4 C1 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O36 2 C1 H36 CONECT C41 4 C1 N42 H411 H412 CONECT N42 3 C41 N43 C44 CONECT N43 3 N42 C45 H43 CONECT C44 4 N42 C78 H441 H442 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 C48 N51 H47 CONECT C48 4 C47 C49 C50 C92 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT N51 3 C47 C54 H51 CONECT C54 3 N51 O55 O56 CONECT O55 1 C54 CONECT O56 2 C54 C91 CONECT C78 3 C44 C79 C82 CONECT C79 3 C78 C80 H79 CONECT C80 3 C79 C81 H80 CONECT C81 3 C80 C83 C95 CONECT C82 3 C78 C83 H82 CONECT C83 3 C81 C82 H83 CONECT C91 4 O56 H911 H912 H913 CONECT C92 4 C48 H921 H922 H923 CONECT C93 3 C94 C98 H93 CONECT C94 3 C93 C95 H94 CONECT C95 3 C81 C94 C96 CONECT C96 3 C95 N97 H96 CONECT N97 2 C96 C98 CONECT C98 3 C93 N97 H98 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H36 1 O36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H47 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H51 1 N51 CONECT H79 1 C79 CONECT H80 1 C80 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H96 1 C96 CONECT H98 1 C98 END HET 4AH 95 HETNAM 4AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN- HETNAM 2 4AH 1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-B HETNAM 3 4AH ENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC HETNAM 4 4AH ACID METHYL ESTER FORMUL 4AH C39 H45 N5 O6 RESIDUE 4AM 38 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 N4 C5 H4 CONECT N4 3 C4 HN41 HN42 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 H5N CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 H7O CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 H8O CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT HOB1 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H5N 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7O 1 O7 CONECT H8 1 C8 CONECT H8O 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 END HET 4AM 38 HETNAM 4AM 4-AMINO-2-DEOXY-2,3-DEHYDRO-N-NEURAMINIC ACID FORMUL 4AM C11 H18 N2 O7 RESIDUE 4AN 24 CONECT C1A 3 O1A C1 N9 CONECT O1A 1 C1A CONECT C1 3 C1A C2 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C10 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A C9 CONECT C8A 3 C8 O8A N9 CONECT O8A 1 C8A CONECT N9 3 C1A C8A HN9 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN9 1 N9 END HET 4AN 24 HETSYN 4AN 4-AMINO-1,8-NAPHTHALIMIDE HETNAM 4AN 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE FORMUL 4AN C12 H8 N2 O2 RESIDUE 4AP 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N4 3 C4 HN41 HN42 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 4AP 14 HETNAM 4AP 4-AMINOPYRIDINE FORMUL 4AP C5 H7 N2 1+ RESIDUE 4AX 13 CONECT OG 1 C3 CONECT O 2 NXT CB CONECT N 3 CA H HN2 CONECT NXT 3 O C3 HXT CONECT CA 4 N CB C3 HA CONECT CB 4 O CA HB1 HB2 CONECT C3 3 OG NXT CA CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 NXT CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB END HET 4AX 13 HETNAM 4AX (R)-4-AMINO-ISOXAZOLIDIN-3-ONE FORMUL 4AX C3 H6 N2 O2 RESIDUE 4BA 29 CONECT N4C 3 C5C C7D HN4 CONECT C5C 4 N4C C6C H15 H25 CONECT C6C 4 C5C C7C H16 H26 CONECT C7C 3 C6C O8C O9C CONECT O8C 2 C7C HO8 CONECT O9C 1 C7C CONECT C1D 3 C2D C6D C7D CONECT C2D 3 C1D C3D HC2 CONECT C3D 3 C2D C4D HC3 CONECT C4D 3 C3D C5D C CONECT C5D 3 C4D C6D HC5 CONECT C6D 3 C1D C5D HC6 CONECT C7D 4 N4C C1D H17 H27 CONECT C 3 C4D O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT HN4 1 N4C CONECT H15 1 C5C CONECT H25 1 C5C CONECT H16 1 C6C CONECT H26 1 C6C CONECT HO8 1 O8C CONECT HC2 1 C2D CONECT HC3 1 C3D CONECT HC5 1 C5D CONECT HC6 1 C6D CONECT H17 1 C7D CONECT H27 1 C7D CONECT HO2 1 O2 END HET 4BA 29 HETNAM 4BA 4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID FORMUL 4BA C11 H13 N1 O4 RESIDUE 4BC 43 CONECT C15 3 C12 C8 H15 CONECT C12 3 C15 O17 C16 CONECT O17 2 C12 C19 CONECT C19 4 O17 O18 H191 H192 CONECT O18 2 C19 C16 CONECT C16 3 C12 O18 C22 CONECT C22 3 C16 C20 H22 CONECT C20 3 C22 C8 H20 CONECT C8 3 C15 C20 C4 CONECT C4 3 C8 C1 C2 CONECT C1 3 C4 C7 N5 CONECT C7 3 C1 O21 O23 CONECT O21 2 C7 H21 CONECT O23 1 C7 CONECT N5 3 C1 N3 HN5 CONECT C2 3 C4 N3 C6 CONECT N3 2 N5 C2 CONECT C6 3 C2 C10 C9 CONECT C10 3 C6 C14 H10 CONECT C14 3 C10 C26 C13 CONECT C26 4 C14 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C13 3 C14 O25 C11 CONECT O25 2 C13 H25 CONECT C11 3 C13 C9 H11 CONECT C9 3 C6 C11 O24 CONECT O24 2 C9 H24 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H21 1 O21 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H25 1 O25 CONECT H11 1 C11 CONECT H24 1 O24 END HET 4BC 43 HETNAM 4BC 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL HETNAM 2 4BC )-2H-PYRAZOLE-3-CARBOXYLIC ACID FORMUL 4BC C19 H16 N2 O6 RESIDUE 4BF 23 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 BR CE2 CONECT BR 1 CZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB N C HCA CONECT N 3 CA H H2 CONECT C 3 CA OXT O CONECT OXT 2 C HT1 CONECT O 1 C CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HCA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HT1 1 OXT END HET 4BF 23 HETSYN 4BF P-BROMO-L-PHENYLALANINE HETNAM 4BF 4-BROMO-L-PHENYLALANINE FORMUL 4BF C9 H10 Br1 N1 O2 RESIDUE 4BH 35 CONECT CL 1 C1 CONECT C1 3 CL C2 C5 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C6 CONECT O4 2 C4 H4 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 C7 CONECT C7 3 C6 N1 C9 CONECT N1 3 C7 N2 H1 CONECT N2 2 N1 C8 CONECT C8 3 N2 C9 H8 CONECT C9 3 C7 C8 N3 CONECT N3 3 C9 C11 C15 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT C15 4 N3 C14 H151 H152 CONECT C14 4 C15 N4 H141 H142 CONECT N4 3 C12 C14 HA CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N4 END HET 4BH 35 HETNAM 4BH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1, HETNAM 2 4BH 3-DIOL FORMUL 4BH C13 H15 Cl1 N4 O2 RESIDUE 4BR 25 CONECT CA1 3 CB1 CB2 HA1 CONECT CB1 3 CA1 CG1 HB1 CONECT CG1 3 CB1 CD CH2 CONECT CD 3 CG1 CG2 HD CONECT CG2 3 CD CB2 HG2 CONECT CB2 3 CA1 CG2 O CONECT O 2 CB2 CZ2 CONECT CZ2 4 O CA2 HZ21 HZ22 CONECT CA2 4 CZ2 P HA21 HA22 CONECT P 4 CA2 OP1 OP2 HP1 CONECT OP1 1 P CONECT OP2 1 P CONECT CH2 4 CG1 HH21 HH22 HH23 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HD 1 CD CONECT HG2 1 CG2 CONECT HZ21 1 CZ2 CONECT HZ22 1 CZ2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HP1 1 P END HET 4BR 25 HETNAM 4BR 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE FORMUL 4BR C9 H12 O3 P1 1- RESIDUE 4BT 36 CONECT CA 4 CB S HCA1 HCA2 CONECT CB 4 CA C1 HCB1 HCB2 CONECT C4 3 C5 C3 CD CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C1 H61 CONECT C1 3 CB C6 C2 CONECT C2 3 C1 C3 H21 CONECT C3 3 C4 C2 H31 CONECT CD 4 C4 CC HCD1 HCD2 CONECT CC 4 CD S' HCC1 HCC2 CONECT N1' 3 C' H1'1 H1'2 CONECT C' 3 N1' S' N2' CONECT S' 2 CC C' CONECT N2' 2 C' HN2' CONECT N1 3 C HN11 HN12 CONECT C 3 N1 S N2 CONECT S 2 CA C CONECT N2 2 C HN21 CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT H51 1 C5 CONECT H61 1 C6 CONECT H21 1 C2 CONECT H31 1 C3 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HN2' 1 N2' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 END HET 4BT 36 HETSYN 4BT S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA HETNAM 4BT 2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}- HETNAM 2 4BT ISOTHIOUREA FORMUL 4BT C12 H18 N4 S2 RESIDUE 4BZ 21 CONECT OA 2 CB HA CONECT CB 4 OA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 3 CZ NQ1 NQ2 CONECT NQ1 3 CH HQ11 HQ12 CONECT NQ2 2 CH HQ21 CONECT HA 1 OA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HQ11 1 NQ1 CONECT HQ12 1 NQ1 CONECT HQ21 1 NQ2 END HET 4BZ 21 HETNAM 4BZ 4-(HYDROXYMETHYL)BENZAMIDINE FORMUL 4BZ C8 H10 N2 O1 RESIDUE 4CA 98 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1D CONECT C1D 4 N9A C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2A CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT O7A 1 P3D CONECT O8A 2 P3D HOA8 CONECT O9A 2 P3D HOA9 CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H51A H52A CONECT O5D 2 C5D P1A CONECT P1A 4 O5D O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1B CONECT C1B 4 S1P C2B H11 H12 CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B O2B C6B CONECT O2B 2 C5B HO2B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7B CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2A 1 O2D CONECT H3D 1 C3D CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4D 1 C4D CONECT H51A 1 C5D CONECT H52A 1 C5D CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1B CONECT H12 1 C1B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO2B 1 O2B CONECT H6B 1 C6B CONECT H7B 1 C7B END HET 4CA 98 HETNAM 4CA 4-HYDROXYBENZYL COENZYME A FORMUL 4CA C28 H42 N7 O17 P3 S1 RESIDUE 4CB 19 CONECT B 3 OB1 OB2 CP1 CONECT OB1 2 B HO11 CONECT OB2 2 B HO21 CONECT CP1 3 B CP2 CP6 CONECT CP2 3 CP1 CP3 HC21 CONECT CP3 3 CP2 CP4 HC31 CONECT CP4 3 CP3 CX CP5 CONECT CX 3 CP4 OX1 OX2 CONECT OX1 2 CX HOX1 CONECT OX2 1 CX CONECT CP5 3 CP4 CP6 HC51 CONECT CP6 3 CP1 CP5 HC61 CONECT HO11 1 OB1 CONECT HO21 1 OB2 CONECT HC21 1 CP2 CONECT HC31 1 CP3 CONECT HOX1 1 OX1 CONECT HC51 1 CP5 CONECT HC61 1 CP6 END HET 4CB 19 HETNAM 4CB 4-CARBOXYPHENYLBORONIC ACID FORMUL 4CB C7 H7 B1 O4 RESIDUE 4CM 24 CONECT C1 3 C2 C6 C7 CONECT O1 2 P1 HO1 CONECT C2 3 C1 C3 H2 CONECT O2 1 P1 CONECT C3 3 C2 C4 H3 CONECT N1 3 C7 HN11 HN12 CONECT N2 2 C7 HN2 CONECT C4 3 C3 C5 P1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT P1 4 O1 O2 C4 C8 CONECT C8 4 P1 H81 H82 H83 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 4CM 24 HETNAM 4CM (4-CARBAMIMIDOYLPHENYL)-METHYL-PHOSPHINIC ACID FORMUL 4CM C8 H11 N2 O2 P1 RESIDUE 4CO 100 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1D CONECT C1D 4 N9A C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2A CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT O7A 1 P3D CONECT O8A 2 P3D HOA8 CONECT O9A 2 P3D HOA9 CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H51A H52A CONECT O5D 2 C5D P1A CONECT P1A 4 O5D O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P CB CONECT O1B 1 C1B CONECT C1B 3 O1B C2B CB CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B O2B C6B CONECT O2B 2 C5B H2B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7B CONECT CB 4 S1P C1B H1B H2BX CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2A 1 O2D CONECT H3D 1 C3D CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4D 1 C4D CONECT H51A 1 C5D CONECT H52A 1 C5D CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H2B 1 O2B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H1B 1 CB CONECT H2BX 1 CB END HET 4CO 100 HETNAM 4CO 4-HYDROXYPHENACYL COENZYME A FORMUL 4CO C29 H42 N7 O18 P3 S1 RESIDUE 4CP 47 CONECT C1 3 C2 C6 CL7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C1 CONECT S8 2 C4 C9 CONECT C9 4 S8 C10 H9C1 H9C2 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C25 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C18 C22 H21 CONECT C22 3 N21 N23 N24 CONECT N23 2 C22 H23 CONECT N24 3 C22 H241 H242 CONECT C25 3 C13 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 H271 H272 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 N21 CONECT H23 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H271 1 N27 CONECT H272 1 N27 END HET 4CP 47 HETNAM 4CP 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANID HETNAM 2 4CP INO-PHENYL)-PROPIONAMIDE FORMUL 4CP C18 H20 Cl1 N5 O2 S1 RESIDUE 4CR 44 CONECT O4A 1 C4A CONECT C4A 3 O4A N4 O4 CONECT N4 3 C4A C4B CN4 CONECT C4B 4 N4 C4C H4B1 H4B2 CONECT C4C 4 C4B H4C1 H4C2 H4C3 CONECT CN4 4 N4 HN41 HN42 HN43 CONECT O4 2 C4A C4 CONECT C4 3 O4 C3 C5 CONECT C3 3 C4 C2 C8 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 4 C2 C9 H1C1 H1C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 4 C1 C8 N10 H9 CONECT N10 3 C9 C10 C11 CONECT C10 4 N10 H101 H102 H103 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 H131 H132 CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C3 1 C4C CONECT HN41 1 CN4 CONECT HN42 1 CN4 CONECT HN43 1 CN4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET 4CR 44 HETNAM 4CR (1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[ HETNAM 2 4CR (1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM FORMUL 4CR C17 H23 N2 O2 1+ RESIDUE 4CS 20 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HOXT CONECT CA 4 C CB N HA CONECT CB 4 CA CAD HB1 HB2 CONECT CAD 4 CB NAG HAD1 HAD2 CONECT NAG 3 CAD CAI HNAG CONECT CAI 3 NAG CAA N CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT N 2 CA CAI CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HNAG 1 NAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 4CS 20 HETSYN 4CS ECTOINE HETNAM 4CS (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC HETNAM 2 4CS ACID FORMUL 4CS C6 H10 N2 O2 RESIDUE 4DE 38 CONECT O3 1 C2 CONECT C2 3 O3 O4 C1 CONECT O4 2 C2 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C1 3 C2 C7 C12 CONECT C7 3 C1 C8 N9 CONECT C8 4 C7 H81 H82 H83 CONECT N9 2 C7 N10 CONECT N10 3 N9 C12 C11 CONECT C12 3 C1 N10 C13 CONECT C13 4 C12 H131 H132 H133 CONECT C11 3 N10 C14 C20 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C19 O17 CONECT C19 3 C16 C20 H19 CONECT C20 3 C11 C19 H20 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 4DE 38 HETNAM 4DE 1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYL HETNAM 2 4DE IC ACID ETHYL ESTER FORMUL 4DE C15 H18 N2 O3 RESIDUE 4DI 28 CONECT C1 3 S N2 N3 CONECT S 2 C1 C2 CONECT C2 4 S C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 3 C5 C6 C7 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT N2 3 C1 HN21 HN22 CONECT N3 2 C1 HN3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 END HET 4DI 28 HETSYN 4DI SKF-91488, 4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N-DIMETHY HETSYN 2 4DI LAMINO)BUTYLISOTHIOUREA HETNAM 4DI 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE FORMUL 4DI C7 H17 N3 S1 RESIDUE 4DP 35 CONECT OAP 1 CAJ CONECT CAJ 3 OAP CAL NAN CONECT CAL 3 CAJ CAG CAK CONECT CAG 3 CAL CAH HAG CONECT CAH 3 CAG NAM CAE CONECT NAM 3 CAH CAD CAC CONECT CAD 4 NAM HAD1 HAD2 HAD3 CONECT CAC 4 NAM HAC1 HAC2 HAC3 CONECT CAE 3 CAH CAF HAE CONECT CAF 3 CAE CAK HAF CONECT CAK 3 CAL CAF CAI CONECT CAI 3 CAK OAO NAN CONECT OAO 1 CAI CONECT NAN 3 CAJ CAI CB CONECT CB 4 NAN CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT HAG 1 CAG CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET 4DP 35 HETSYN 4DP 4-(N,N-DIMETHYLAMINO)PHTHALIMIDOALANYL; DAPA HETNAM 4DP 3-[5-(DIMETHYLAMINO)-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL- HETNAM 2 4DP 2-YL]-L-ALANINE FORMUL 4DP C13 H15 N3 O4 RESIDUE 4EA 50 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C9 H4 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 N1 H8 CONECT N1 2 C8 C9 CONECT C9 3 C4 N1 H9 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N2 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N2 3 C12 C16 HN2 CONECT C16 3 N2 C17 H16 CONECT C17 3 C13 C16 C25 CONECT C18 3 N3 C22 H18 CONECT N3 2 C18 C19 CONECT C19 3 N3 C20 H19 CONECT C20 3 C1 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 O1 CONECT O1 2 C22 C24 CONECT C24 4 O1 C23 H241 H242 CONECT C23 4 C24 C25 N4 H23 CONECT C25 4 C17 C23 H251 H252 CONECT N4 3 C23 HN41 HN42 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 4EA 50 HETNAM 4EA (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL] HETNAM 2 4EA PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE FORMUL 4EA C23 H22 N4 O1 RESIDUE 4EB 66 CONECT C1 4 C2 H4 H5 H6 CONECT C2 3 C1 C3 C40 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 S6 C38 CONECT S6 2 C5 C7 CONECT C7 4 S6 C8 H10 H11 CONECT C8 4 C7 N9 H12 H13 CONECT N9 3 C8 C10 H14 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H16 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 C14 S19 CONECT C14 3 C13 C15 H17 CONECT C15 3 C10 C14 N16 CONECT N16 3 C15 O17 O18 CONECT O17 1 N16 CONECT O18 1 N16 CONECT S19 4 C13 O20 O21 N22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 C23 H18 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 3 C23 C26 C30 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 C28 H21 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H20 CONECT C30 3 C25 C29 H19 CONECT C31 3 C28 C32 C37 CONECT C32 3 C31 C33 H26 CONECT C33 3 C32 C34 H25 CONECT C34 3 C33 F35 C36 CONECT F35 1 C34 CONECT C36 3 C34 C37 H24 CONECT C37 3 C31 C36 H23 CONECT C38 3 C5 C39 C40 CONECT C39 4 C38 H7 H8 H9 CONECT C40 3 C2 C38 H3 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 N9 CONECT H16 1 C11 CONECT H15 1 C12 CONECT H17 1 C14 CONECT H18 1 N22 CONECT H22 1 C26 CONECT H21 1 C27 CONECT H20 1 C29 CONECT H19 1 C30 CONECT H26 1 C32 CONECT H25 1 C33 CONECT H24 1 C36 CONECT H23 1 C37 CONECT H7 1 C39 CONECT H8 1 C39 CONECT H9 1 C39 CONECT H3 1 C40 END HET 4EB 66 HETNAM 4EB 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4' HETNAM 2 4EB -FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULF HETNAM 3 4EB ONAMIDE FORMUL 4EB C29 H26 F1 N3 O5 S2 RESIDUE 4F3 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 F10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N9 CONECT C7 3 C1 C8 C11 CONECT C8 3 C7 N9 H8 CONECT N9 3 C6 C8 H9 CONECT F10 1 C2 CONECT C11 4 C7 C12 H111 H112 CONECT C12 3 C11 N13 C16 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 C22 CONECT N15 3 C14 C16 C18 CONECT C16 3 C12 N15 O17 CONECT O17 2 C16 H17 CONECT C18 4 N15 C H181 H182 CONECT C 3 C18 O OXT CONECT O 1 C CONECT C22 4 C14 C23 N H22 CONECT C23 4 C22 O24 C25 H23 CONECT O24 2 C23 HO42 CONECT C25 4 C23 H251 H252 H253 CONECT N 3 C22 H HN2 CONECT OXT 2 C HXT CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO42 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET 4F3 45 HETNAM 4F3 [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-FLUORO-1H-INDOL-3-YL HETNAM 2 4F3 METHYL)-5-HYDROXY-IMIDAZOL-1-YL]-ACETIC ACID FORMUL 4F3 C17 H19 F1 N4 O4 RESIDUE 4FA 19 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 HC2 CONECT C3 3 C1 C6 HC3 CONECT C4 4 C1 C13 HC41 HC42 CONECT C5 3 C2 C7 HC5 CONECT C6 3 C3 C7 HC6 CONECT C7 3 C5 C6 F8 CONECT F8 1 C7 CONECT C13 4 C4 O14 H131 H132 CONECT O14 2 C13 H14 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 O14 END HET 4FA 19 HETNAM 4FA 4-FLUOROPHENETHYL ALCOHOL FORMUL 4FA C8 H9 F1 O1 RESIDUE 4FB 17 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CBX N HA CONECT CBX 4 CA CGX HBX1 HBX2 CONECT CGX 4 CBX FGX CDX HGX CONECT FGX 1 CGX CONECT CDX 4 CGX N HDX1 HDX2 CONECT N 3 CA CDX HT1 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HGX 1 CGX CONECT HDX1 1 CDX CONECT HDX2 1 CDX CONECT HT1 1 N CONECT HXT 1 OXT END HET 4FB 17 HETNAM 4FB (4S)-4-FLUORO-L-PROLINE FORMUL 4FB C5 H8 F1 N1 O2 RESIDUE 4FC 25 CONECT C1 3 C2 C6 HA1 CONECT C2 3 C1 C3 F1 CONECT C3 3 C2 C4 HA2 CONECT C4 3 C3 C5 HB1 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 HB2 CONECT C7 3 C8 C12 HC2 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 HC1 CONECT C10 3 C9 C11 HD2 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 HD1 CONECT F1 1 C2 CONECT C13 3 C11 O1 O2 CONECT O1 2 C13 HO1 CONECT O2 1 C13 CONECT HA1 1 C1 CONECT HA2 1 C3 CONECT HB1 1 C4 CONECT HB2 1 C6 CONECT HC2 1 C7 CONECT HC1 1 C9 CONECT HD2 1 C10 CONECT HD1 1 C12 CONECT HO1 1 O1 END HET 4FC 25 HETNAM 4FC 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID FORMUL 4FC C13 H9 F1 O2 RESIDUE 4FP 30 CONECT F1 1 C2 CONECT C2 3 F1 C3 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C12 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C7 C11 H121 H122 CONECT C13 3 C5 C14 H13 CONECT C14 3 C2 C13 H14 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 4FP 30 HETNAM 4FP 4-(4-FLUOROBENZYL)PIPERIDINE FORMUL 4FP C12 H16 F1 N1 RESIDUE 4FW 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 F CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT F 1 CE3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 4FW 27 HETNAM 4FW 4-FLUOROTRYPTOPHANE FORMUL 4FW C11 H11 F1 N2 O2 RESIDUE 4GP 30 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 C8 O7 CONECT C8 3 C7 O8 O9 CONECT O7 1 C7 CONECT O8 2 C8 HO8 CONECT O9 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HO8 1 O8 END HET 4GP 30 HETNAM 4GP N-(BETA-D-GLUCOPYRANOSYL)OXAMIC ACID FORMUL 4GP C8 H13 N1 O8 RESIDUE 4HA 18 CONECT OA 2 CB HA CONECT CB 4 OA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT HA 1 OA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ END HET 4HA 18 HETNAM 4HA 4-HYDROXYBUTAN-1-AMINIUM FORMUL 4HA C4 H12 N1 O1 1+ RESIDUE 4HC 18 CONECT CA 3 CA2 CA6 HA CONECT CA2 3 CA OA2 OA3 CONECT CA4 3 CA5 CD1 OA3 CONECT CA5 3 CA4 CA6 CD4 CONECT CA6 3 CA CA5 OA6 CONECT CD1 3 CA4 CD2 HD1 CONECT CD2 3 CD1 CD3 HD2 CONECT CD3 3 CD2 CD4 HD3 CONECT CD4 3 CA5 CD3 HD4 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT OA6 2 CA6 HA6 CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HA6 1 OA6 END HET 4HC 18 HETSYN 4HC 4-HYDROXY-1-BENZOPYRAN-2-ONE; 4-HYDROXYCOUMARIN HETNAM 4HC 4-HYDROXY-2H-CHROMEN-2-ONE FORMUL 4HC C9 H6 O3 RESIDUE 4HF 54 CONECT C5 4 C4A C6 H51 H52 CONECT C4A 3 C5 C4 C8A CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C8A CONECT C8A 3 C4A N1 N8 CONECT N8 3 C8A C7 HN8 CONECT C7 4 N8 C6 H71 H72 CONECT C6 4 C5 C7 C9 H6 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C3' H101 H102 CONECT C3' 3 C10 S2' C4' CONECT S2' 2 C3' C1' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C1' H5' CONECT C1' 3 S2' C5' C11 CONECT C11 3 C1' O11 N CONECT O11 1 C11 CONECT N 3 C11 CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OX1 OX2 CONECT OX1 2 C HX1 CONECT OX2 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN3 1 N3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN 1 N CONECT HA 1 CA CONECT HX1 1 OX1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 END HET 4HF 54 HETSYN 4HF 6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID; LY30 HETSYN 2 4HF 9887 HETNAM 4HF N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPYRID HETNAM 2 4HF O[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL)CARBONYL]-L-GLU HETNAM 3 4HF TAMIC ACID FORMUL 4HF C19 H23 N5 O6 S1 RESIDUE 4HG 28 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 I1 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 N1 H7 CONECT N1 2 C7 C8 CONECT C8 3 N1 C9 C10 CONECT C9 3 C5 C8 O1 CONECT I1 1 C3 CONECT O1 2 C9 HO1 CONECT C10 3 C8 O3 N2 CONECT C11 4 C12 N2 H111 H112 CONECT C12 3 C11 O2 O4 CONECT O2 2 C12 HO2 CONECT O3 1 C10 CONECT O4 1 C12 CONECT N2 3 C10 C11 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO2 1 O2 CONECT HN2 1 N2 END HET 4HG 28 HETNAM 4HG N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE FORMUL 4HG C12 H9 I1 N2 O4 RESIDUE 4HL 20 CONECT C1 4 NX1 C3' H11 H12 CONECT NX1 3 C1 NX2 HNX1 CONECT NX2 3 NX1 HX21 HX22 CONECT C4' 3 C5' C3' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C5' C1' OH' CONECT C1' 3 C6' C2' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C1 C4' C2' CONECT OH' 2 C6' HOH' CONECT H11 1 C1 CONECT H12 1 C1 CONECT HNX1 1 NX1 CONECT HX21 1 NX2 CONECT HX22 1 NX2 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HOH' 1 OH' END HET 4HL 20 HETNAM 4HL 4-(HYDRAZINOMETHYL)PHENOL FORMUL 4HL C7 H10 N2 O1 RESIDUE 4HM 19 CONECT C1 3 C2 C6 O10 CONECT C2 3 C1 C3 O9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 O8 CONECT O8 2 O7 H8 CONECT O9 2 C2 C11 CONECT O10 2 C1 H10 CONECT C11 4 O9 HC1 HC2 HC3 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 O8 CONECT H10 1 O10 CONECT HC1 1 C11 CONECT HC2 1 C11 CONECT HC3 1 C11 END HET 4HM 19 HETNAM 4HM 4-HYDROPEROXY-2-METHOXY-PHENOL FORMUL 4HM C7 H8 O4 RESIDUE 4HP 19 CONECT C8 3 O1 O2 C7 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT C7 4 C8 C1 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 END HET 4HP 19 HETNAM 4HP 4-HYDROXYPHENYLACETATE FORMUL 4HP C8 H8 O3 RESIDUE 4HT 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CE3 3 CD2 OE3 CZ3 CONECT OE3 2 CE3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 OE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT END HET 4HT 28 HETNAM 4HT 4-HYDROXYTRYPTOPHAN FORMUL 4HT C11 H12 N2 O3 RESIDUE 4HX 46 CONECT NO 3 O2 O3 NH1 CONECT O2 1 NO CONECT O3 1 NO CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O N2' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 NO CZ HNH1 CONECT NH2 2 CZ HNH2 CONECT N1' 3 C' H1'1 H1'2 CONECT N2' 3 C O2' CG' CONECT O2' 2 N2' HO2' CONECT N' 3 CA' CD' HN' CONECT CA' 4 N' C' CB' HA' CONECT C' 3 N1' CA' O' CONECT O' 1 C' CONECT CB' 4 CA' CG' HB'1 HB'2 CONECT CG' 4 N2' CB' CD' HG' CONECT CD' 4 N' CG' HD'1 HD'2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HO2' 1 O2' CONECT HN' 1 N' CONECT HA' 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HG' 1 CG' CONECT HD'1 1 CD' CONECT HD'2 1 CD' END HET 4HX 46 HETSYN 4HX 4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-PROLI HETSYN 2 4HX NE AMIDE HETNAM 4HX (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITH HETNAM 2 4HX YL}AMINO)-L-PROLINAMIDE FORMUL 4HX C11 H22 N8 O5 RESIDUE 4HY 30 CONECT C1 3 C3 C11 C13 CONECT C2 3 C4 C12 O2 CONECT C3 3 C1 C5 HC31 CONECT C4 3 C2 C6 HC41 CONECT C5 3 C3 C7 I1 CONECT C6 3 C4 C8 I2 CONECT C7 3 C5 C9 O2 CONECT C8 3 C6 C10 O1 CONECT C9 3 C7 C11 I3 CONECT C10 3 C8 C12 H101 CONECT C11 3 C1 C9 H111 CONECT C12 3 C2 C10 H121 CONECT C13 4 C1 C14 H131 H132 CONECT C14 3 C13 O3 O4 CONECT I1 1 C5 CONECT I2 1 C6 CONECT I3 1 C9 CONECT O3 1 C14 CONECT O2 2 C2 C7 CONECT O1 2 C8 HO11 CONECT O4 2 C14 HO41 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO11 1 O1 CONECT HO41 1 O4 END HET 4HY 30 HETNAM 4HY [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC HETNAM 2 4HY ACID FORMUL 4HY C14 H9 I3 O4 RESIDUE 4IG 59 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT O3 2 C9 C14 CONECT C14 4 O3 C15 C22 H14 CONECT C15 3 C14 N5 O4 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT O4 1 C15 CONECT C20 3 C21 C25 F2 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 F1 CONECT C25 3 C20 C24 H25 CONECT F2 1 C20 CONECT F1 1 C24 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 END HET 4IG 59 HETNAM 4IG (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLU HETNAM 2 4IG OROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)- HETNAM 3 4IG ONE FORMUL 4IG C24 H25 F2 N5 O3 RESIDUE 4IN 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 N16 CD2 CONECT N16 3 CE3 H161 H162 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA OXT O CONECT OXT 2 C HO1 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT H161 1 N16 CONECT H162 1 N16 CONECT HO1 1 OXT END HET 4IN 29 HETSYN 4IN 2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID HETNAM 4IN 4-AMINO-L-TRYPTOPHAN FORMUL 4IN C11 H13 N3 O2 RESIDUE 4IP 44 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 HO2P CONECT O3P 2 P1 HO3P CONECT P3 4 O3 O4P O5P O6P CONECT O4P 1 P3 CONECT O5P 2 P3 HO5P CONECT O6P 2 P3 HO6P CONECT P4 4 O4 O7P O8P O9P CONECT O7P 2 P4 HO7P CONECT O8P 2 P4 HO8P CONECT O9P 1 P4 CONECT P5 4 O5 OPF OPG OPH CONECT OPF 2 P5 HOP1 CONECT OPG 1 P5 CONECT OPH 2 P5 HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HO5P 1 O5P CONECT HO6P 1 O6P CONECT HO7P 1 O7P CONECT HO8P 1 O8P CONECT HOP1 1 OPF CONECT HOP3 1 OPH END HET 4IP 44 HETNAM 4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE FORMUL 4IP C6 H16 O18 P4 RESIDUE 4LG 80 CONECT C1 4 O1 H11 H12 H13A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C33 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C10 C14 O6 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N1 3 C11 C15 C17 CONECT C15 3 N1 C16 H15 CONECT C16 3 C12 C15 H16 CONECT C17 4 N1 C18 H171 H172 CONECT C18 3 C17 O3 O4 CONECT O3 2 C18 C19 CONECT O4 1 C18 CONECT C19 4 O3 H191 H192 H193 CONECT C20 4 C21 N3 C24 H20 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 HN2 CONECT C22 4 N2 C23 H221 H222 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 H241 H242 CONECT O6 2 C9 C24 CONECT C25 3 C26 C30 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O7 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O2 C32 H331 H332 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET 4LG 80 HETNAM 4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY} HETNAM 2 4LG PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACET HETNAM 3 4LG ATE FORMUL 4LG C33 H37 N3 O7 RESIDUE 4MA 18 CONECT O1 2 C7 HO1 CONECT C7 3 O1 O2 C1 CONECT O2 1 C7 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C8 C5 CONECT C8 4 C4 H81 H82 H83 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 END HET 4MA 18 HETSYN 4MA P-METHYLBENZOIC ACID HETNAM 4MA 4-METHYLBENZOIC ACID FORMUL 4MA C8 H8 O2 RESIDUE 4MB 23 CONECT C3 3 C2 C4 H3 CONECT C5 3 C4 C6 C9 CONECT N1 3 C2 S11 HN1 CONECT C2 3 C3 N1 C10 CONECT C4 3 C3 C5 H4 CONECT C6 3 C5 O7 O8 CONECT C9 3 C5 C10 H9 CONECT C12 4 S11 H121 H122 H123 CONECT C10 3 C2 C9 H10 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT S11 4 N1 C12 O14 O13 CONECT O14 1 S11 CONECT O13 1 S11 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H10 1 C10 CONECT HO8 1 O8 END HET 4MB 23 HETNAM 4MB 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID FORMUL 4MB C8 H9 N1 O4 S1 RESIDUE 4MF 40 CONECT O3P 2 P HOP3 CONECT O2P 2 P HOP2 CONECT P 4 O3P O2P O1P O5' CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C4' C1' CONECT N1 3 C1' C7A C2 CONECT C7A 3 N1 C7 C3A CONECT C7 3 C7A C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C4M C3A CONECT C4M 4 C4 H4M1 H4M2 H4M3 CONECT C3A 3 C7A C4 C3 CONECT C3 3 C3A C2 H3 CONECT C2 3 N1 C3 H2 CONECT HOP3 1 O3P CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H4M3 1 C4M CONECT H3 1 C3 CONECT H2 1 C2 END HET 4MF 40 HETNAM 4MF 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 4MF -4-METHYL-1H-INDOLE FORMUL 4MF C14 H18 N1 O6 P1 RESIDUE 4MO 1 END HET 4MO 1 HETNAM 4MO MOLYBDENUM(IV) ION FORMUL 4MO Mo1 4+ RESIDUE 4MP 29 CONECT O1 1 C1 CONECT O2 1 C5 CONECT O3 2 C9 C12 CONECT N1 3 C1 C4 C5 CONECT C1 3 O1 N1 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT C5 3 O2 N1 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 O3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 O3 H121 H122 H123 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 4MP 29 HETSYN 4MP ANIRACETAM, 1-P-ANISOYL-2-PYRROLIDINONE HETNAM 4MP 1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE FORMUL 4MP C12 H13 N1 O3 RESIDUE 4MR 56 CONECT CAA 3 CAB CAD HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAF 3 CAC CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAA CAE OAG CONECT OAG 2 CAD CAJ CONECT CAJ 3 OAG CAM CAI CONECT CAM 3 CAJ CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAK HAH CONECT CAK 3 CAL CAH CAY CONECT CAY 4 CAK CAZ CBD NAX CONECT CAZ 3 CAY OAS NBA CONECT OAS 1 CAZ CONECT NBA 3 CAZ CBF HNBA CONECT CBF 3 NBA OBG NBE CONECT OBG 1 CBF CONECT NBE 3 CBF CBD HNBE CONECT CBD 3 CAY NBE OBH CONECT OBH 1 CBD CONECT NAX 3 CAY CAR CBC CONECT CAR 4 NAX CAQ HAR1 HAR2 CONECT CAQ 4 CAR NAW HAQ1 HAQ2 CONECT CBC 4 NAX CBB HBC1 HBC2 CONECT CBB 4 CBC NAW HBB1 HBB2 CONECT NAW 3 CAQ CBB CAV CONECT CAV 3 NAW NAU NAP CONECT NAU 2 CAV CAT CONECT CAT 3 NAU CAN HAT CONECT CAN 3 CAT CAO HAN CONECT CAO 3 CAN NAP HAO CONECT NAP 2 CAV CAO CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HNBA 1 NBA CONECT HNBE 1 NBE CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAT 1 CAT CONECT HAN 1 CAN CONECT HAO 1 CAO END HET 4MR 56 HETNAM 4MR 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)P HETNAM 2 4MR YRIMIDINE-2,4,6(2H,3H)-TRIONE FORMUL 4MR C24 H22 N6 O4 RESIDUE 4MV 20 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET 4MV 20 HETNAM 4MV 4-METHYL VALERIC ACID FORMUL 4MV C6 H12 O2 RESIDUE 4MZ 12 CONECT CG 3 ND1 CD2 C4 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT C4 4 CG H41 H42 H43 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET 4MZ 12 HETNAM 4MZ 4-METHYLIMIDAZOLE FORMUL 4MZ C4 H6 N2 RESIDUE 4NA 30 CONECT C1 3 C2 C6 O28 CONECT C2 3 C1 C3 CL27 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C4 C11 H12 CONECT C16 3 C11 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O26 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O26 2 C19 H26 CONECT CL27 1 C2 CONECT O28 2 C1 H28 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 O26 CONECT H28 1 O28 END HET 4NA 30 HETNAM 4NA 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL FORMUL 4NA C16 H11 Cl1 O2 RESIDUE 4NC 16 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 HO7 CONECT O8 2 C2 HO8 CONECT N9 3 C4 O10 O11 CONECT O10 1 N9 CONECT O11 1 N9 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET 4NC 16 HETNAM 4NC 4-NITROCATECHOL FORMUL 4NC C6 H5 N1 O4 RESIDUE 4ND 35 CONECT C1 3 O1 N5 N4 CONECT O1 1 C1 CONECT N5 3 C1 C3 C9 CONECT C3 3 N5 C4 C8 CONECT C4 3 C3 C5 HC41 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C5 C7 HC61 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C3 C7 HC81 CONECT C9 3 N5 C10 C14 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C9 C13 H141 CONECT N4 3 C1 N3 HN41 CONECT N3 3 N4 C15 HN31 CONECT N2 3 C15 HN21 HN22 CONECT N1 2 C15 HN11 CONECT C15 3 N3 N2 N1 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT HN41 1 N4 CONECT HN31 1 N3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 END HET 4ND 35 HETNAM 4ND N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE FORMUL 4ND C14 H15 N5 O1 RESIDUE 4NH 50 CONECT C1 4 C2 H11A H12 H13 CONECT C2 4 C1 C3 S1 C17 CONECT C3 4 C2 N1 C16 H3 CONECT N1 3 C3 C4 S2 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 S1 H51 H52 CONECT S1 2 C2 C5 CONECT S2 4 N1 O1 O2 C6 CONECT O1 1 S2 CONECT O2 1 S2 CONECT C6 3 S2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H121 H122 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 4 C14 N2 H151 H152 CONECT N2 3 C15 HN21 HN22 CONECT C16 3 C3 O4 N3 CONECT O4 1 C16 CONECT N3 3 C16 O5 HN3 CONECT O5 2 N3 HO5 CONECT C17 4 C2 H171 H172 H173 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 4NH 50 HETNAM 4NH 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROX HETNAM 2 4NH Y-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE FORMUL 4NH C17 H23 N3 O5 S2 RESIDUE 4NL 15 CONECT C2 3 C3 C1 H1 CONECT C6 3 C5 C1 H4 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O1 CONECT C5 3 C6 C4 H3 CONECT C1 3 C2 C6 N1 CONECT N1 3 C1 H6 H7 CONECT O1 2 C4 H5 CONECT H2 1 C3 CONECT H6 1 N1 CONECT H3 1 C5 CONECT H5 1 O1 CONECT H4 1 C6 CONECT H1 1 C2 CONECT H7 1 N1 END HET 4NL 15 HETNAM 4NL 4-AMINOPHENOL FORMUL 4NL C6 H7 N1 O1 RESIDUE 4NP 20 CONECT P 4 O1 O2 O3 O4 CONECT O1 2 P C1 CONECT O2 1 P CONECT O3 2 P HO3 CONECT O4 2 P HO4 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 N CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT N 3 C4 O5 O6 CONECT O5 1 N CONECT O6 1 N CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 END HET 4NP 20 HETNAM 4NP 4-NITROPHENYL PHOSPHATE FORMUL 4NP C6 H6 N1 O6 P1 RESIDUE 4OC 41 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT CM2 4 O2' HM21 HM22 HM23 CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 CM2 C2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 CM4 HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CM4 4 N4 HM41 HM42 HM43 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP3 1 OP3 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HOP2 1 OP2 END HET 4OC 41 HETNAM 4OC 4N,O2'-METHYLCYTIDINE-5'-MONOPHOSPHATE FORMUL 4OC C11 H18 N3 O8 P1 RESIDUE 4OX 31 CONECT C7 4 C8 C6 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 3 C9 OT1 OT2 CONECT OT1 2 C10 HT1 CONECT OT2 1 C10 CONECT O1 1 C1 CONECT C1 3 O1 OH1 C2 CONECT OH1 2 C1 HH1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 3 C3 C5 O4L CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C7 C5 HC61 HC62 CONECT O4L 1 C4 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HT1 1 OT1 CONECT HH1 1 OH1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 END HET 4OX 31 HETSYN 4OX 4-OXOSEBACIC ACID HETNAM 4OX 4-OXODECANEDIOIC ACID FORMUL 4OX C10 H16 O5 RESIDUE 4PA 17 CONECT CAI 3 OAD CAC OAH CONECT OAD 1 CAI CONECT CAC 4 CAI HAC1 HAC2 HAC3 CONECT OAH 2 CAI CAF CONECT CAF 4 OAH CAE HAF1 HAF2 CONECT CAE 4 CAF CAA HAE1 HAE2 CONECT CAA 4 CAE HAA1 HAA2 HAA3 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 4PA 17 HETNAM 4PA PROPYL ACETATE FORMUL 4PA C5 H10 O2 RESIDUE 4PB 19 CONECT C1 3 C2 N O1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 P H41 H42 CONECT N 3 C1 ON HN CONECT O1 1 C1 CONECT ON 2 N HON CONECT P 4 C4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN 1 N CONECT HON 1 ON END HET 4PB 19 HETNAM 4PB N-HYDROXY-4-PHOSPHONO-BUTANAMIDE FORMUL 4PB C4 H8 N1 O5 P1 2- RESIDUE 4PC 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N17 CONECT C5 3 C4 C6 C14 CONECT C6 3 N1 C5 H6 CONECT C14 3 C5 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 4 C15 H161 H162 H163 CONECT N17 3 C4 C15 H17 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 N17 CONECT HOP3 1 OP3 END HET 4PC 39 HETNAM 4PC 3-(2'-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL HETNAM 2 4PC )-6-METHYL-3,7-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE FORMUL 4PC C12 H16 N3 O7 P1 RESIDUE 4PD 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H19 CONECT C4 3 N3 C5 N17 CONECT C5 3 C4 C6 C14 CONECT C6 3 N1 C5 H6 CONECT C14 3 C5 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 4 C15 H161 H162 H163 CONECT N17 2 C4 C15 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H19 1 N3 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HOP3 1 OP3 END HET 4PD 39 HETNAM 4PD 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 4PD -6-METHYL-1,3-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE FORMUL 4PD C12 H16 N3 O7 P1 RESIDUE 4PE 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 2 C2 H2 CONECT N3 2 C2 C4 CONECT C5 3 C6 C14 C4 CONECT C6 3 N1 C5 H6 CONECT C14 3 C5 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 4 C15 H161 H162 H163 CONECT N17 2 C15 C4 CONECT C4 3 N3 C5 N17 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H2 1 O2 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HOP3 1 OP3 END HET 4PE 39 HETNAM 4PE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 4PE -6-METHYL-3H-PYRROLO[2,3-D]PYRIMIDIN-2-OL FORMUL 4PE C12 H16 N3 O7 P1 RESIDUE 4PG 34 CONECT C1 3 N1 N2 N3 CONECT C2 3 C3 C7 N1 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C6 H7 CONECT C8 4 C9 C5 H81 H82 CONECT C9 3 C8 C10 O1 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C1 HN21 HN22 CONECT N3 2 C1 HN3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C8 C4 C6 CONECT C6 3 C7 C5 H6 CONECT O1 1 C9 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 END HET 4PG 34 HETNAM 4PG 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine FORMUL 4PG C15 H15 N3 O1 RESIDUE 4PI 45 CONECT C1 3 C2 C27 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 4 C8 N12 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C37 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT C21 3 C22 C26 C37 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C27 4 C1 H271 H272 H273 CONECT C31 3 N12 O32 C4 CONECT N12 3 C7 C11 C31 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O32 1 C31 CONECT C37 4 C9 C21 H371 H372 CONECT C4 3 C3 C31 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H5 1 C5 CONECT H6 1 C6 END HET 4PI 45 HETSYN 4PI (4-BENZYLPIPERIDIN-1-YL)(P-TOLYL)METHANONE HETNAM 4PI N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE FORMUL 4PI C20 H23 N1 O1 RESIDUE 4PN 32 CONECT C8 4 C9 N7 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N7 H121 H122 CONECT N7 3 C8 C12 C4 CONECT C4 4 N7 C5 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C6 C2 H1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C4 C2 H31 H32 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET 4PN 32 HETNAM 4PN 4-PIPERIDINO-PIPERIDINE FORMUL 4PN C10 H20 N2 RESIDUE 4PP 53 CONECT C1C 3 O2 O3 C1 CONECT O2 1 C1C CONECT O3 2 C1C HO3 CONECT N1P 2 C2P C6P CONECT C2P 3 N1P C3P H2P CONECT C3P 3 C2P C4P H3P CONECT C4P 3 C3P C5P N1 CONECT C5P 3 C4P C6P H5P CONECT C6P 3 N1P C5P H6P CONECT N1 3 C4P C4 H1N CONECT C1 4 C1C C2 C4D H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT N1A 2 C1A HN1 CONECT N2A 3 C1A HN21 HN22 CONECT C1A 3 N1A N2A C5B CONECT C1D 3 C2D C6D H1D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 C1 C3D C5D CONECT C5D 3 C4D C6D H5D CONECT C6D 3 C1D C5D C3B CONECT C1B 3 C2B C6B H1B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C6D C2B C4B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C1A C4B C6B CONECT C6B 3 C1B C5B H6B CONECT HO3 1 O3 CONECT H2P 1 C2P CONECT H3P 1 C3P CONECT H5P 1 C5P CONECT H6P 1 C6P CONECT H1N 1 N1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N1A CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H5D 1 C5D CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H6B 1 C6B END HET 4PP 53 HETNAM 4PP (2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOI HETNAM 2 4PP C ACID FORMUL 4PP C23 H24 N4 O2 RESIDUE 4PR 80 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 C19 H5 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 O1 O2 CONECT O1 1 C6 CONECT O2 2 C6 C7 CONECT C7 4 O2 C8 C10 H7 CONECT C8 4 C7 N2 H81 H82 CONECT N2 3 C8 C9 C13 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C7 C9 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 N2 O3 N3 CONECT O3 1 C13 CONECT N3 3 C13 C14 HN3 CONECT C14 3 N3 C15 C17 CONECT C15 3 C14 C16 N4 CONECT C16 4 C15 H161 H162 H163 CONECT N4 2 C15 O4 CONECT O4 2 N4 C17 CONECT C17 3 C14 O4 C18 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C5 O5 C20 H19 CONECT O5 2 C19 HO5 CONECT C20 3 C19 O6 N5 CONECT O6 1 C20 CONECT N5 3 C20 C21 HN5 CONECT C21 4 N5 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT HO5 1 O5 CONECT HN5 1 N5 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 4PR 80 HETNAM 4PR (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4 HETNAM 2 4PR -DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1 HETNAM 3 4PR R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE FORMUL 4PR C28 H41 N5 O6 RESIDUE 4PT 79 CONECT O0F 2 C0E C0L CONECT C0E 4 O0F C0C H0E1 H0E2 CONECT C0C 4 C0E O0D C0B H0C CONECT O0D 2 C0C C0G CONECT C0B 4 C0C OP1 H0B1 H0B2 CONECT OP1 2 C0B P1 CONECT P1 4 OP1 OP3 OP2 O1 CONECT OP3 2 P1 HP3 CONECT OP2 1 P1 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 C6 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT P3 4 O3 O11 O10 O12 CONECT O11 2 P3 H11 CONECT O10 2 P3 H10 CONECT O12 1 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 OP5 OP6 OP4 CONECT OP5 2 P4 HP5 CONECT OP6 2 P4 HP6 CONECT OP4 1 P4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT P5 4 O5 OP8 OP7 OP9 CONECT OP8 2 P5 HP8 CONECT OP7 2 P5 HP7 CONECT OP9 1 P5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HB CONECT C0L 3 O0F O0M C0N CONECT O0M 1 C0L CONECT C0N 4 C0L C0P H0N1 H0N2 CONECT C0P 4 C0N C0Q H0P1 H0P2 CONECT C0Q 4 C0P H0Q1 H0Q2 H0Q3 CONECT C0G 4 O0D O0H C0I H0G CONECT O0H 2 C0G H0H CONECT C0I 4 C0G C0J H0I1 H0I2 CONECT C0J 4 C0I C0K H0J1 H0J2 CONECT C0K 4 C0J H0K1 H0K2 H0K3 CONECT H0E1 1 C0E CONECT H0E2 1 C0E CONECT H0C 1 C0C CONECT H0B1 1 C0B CONECT H0B2 1 C0B CONECT HP3 1 OP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT H11 1 O11 CONECT H10 1 O10 CONECT H4 1 C4 CONECT HP5 1 OP5 CONECT HP6 1 OP6 CONECT H5 1 C5 CONECT HP8 1 OP8 CONECT HP7 1 OP7 CONECT H6 1 C6 CONECT HB 1 O6 CONECT H0N1 1 C0N CONECT H0N2 1 C0N CONECT H0P1 1 C0P CONECT H0P2 1 C0P CONECT H0Q1 1 C0Q CONECT H0Q2 1 C0Q CONECT H0Q3 1 C0Q CONECT H0G 1 C0G CONECT H0H 1 O0H CONECT H0I1 1 C0I CONECT H0I2 1 C0I CONECT H0J1 1 C0J CONECT H0J2 1 C0J CONECT H0K1 1 C0K CONECT H0K2 1 C0K CONECT H0K3 1 C0K END HET 4PT 79 HETSYN 4PT DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE HETNAM 4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(P HETNAM 2 4PT HOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-( HETNAM 3 4PT 1-HYDROXYBUTOXY)PROPYL BUTYRATE FORMUL 4PT C17 H36 O22 P4 RESIDUE 4PY 49 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 N7 H5 CONECT C6 4 C10 C2 H61 H62 CONECT C8 3 C3 C11 H8 CONECT C10 4 C6 C12 N13 H10 CONECT C15 3 C17 O14 C16 CONECT C17 3 C15 N19 H17 CONECT C20 3 C22 C18 N23 CONECT C21 3 C18 N19 H21 CONECT C22 3 C20 C24 H22 CONECT C24 3 C22 C26 C27 CONECT C26 3 C24 C25 N28 CONECT C1 3 C4 C2 C3 CONECT C2 3 C5 C6 C1 CONECT C3 3 C8 C1 N7 CONECT N7 2 C5 C3 CONECT C9 3 C4 C11 H9 CONECT C11 4 C8 C9 H111 H112 CONECT C12 4 C10 O14 H121 H122 CONECT N13 3 C10 H131 H132 CONECT O14 2 C15 C12 CONECT C16 3 C15 C18 H16 CONECT C18 3 C20 C21 C16 CONECT N19 2 C17 C21 CONECT N23 2 C20 C25 CONECT C25 4 C26 N23 H251 H252 CONECT C27 3 C24 N29 H27 CONECT N28 2 C26 N29 CONECT N29 2 C27 N28 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H16 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 END HET 4PY 49 HETNAM 4PY (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN HETNAM 2 4PY -5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE FORMUL 4PY C22 H20 N6 O1 RESIDUE 4QB 68 CONECT O37 1 C6 CONECT C6 3 O37 O35 C7 CONECT O35 2 C6 H35 CONECT C7 4 C6 C28 H71 H72 CONECT C28 4 C7 C18 N5 H28 CONECT C18 3 C28 O33 H18 CONECT O33 1 C18 CONECT N5 3 C28 C16 HN5 CONECT C16 3 N5 O34 C10 CONECT O34 1 C16 CONECT C10 4 C16 C9 C11 H10 CONECT C9 4 C10 C31 H91 H92 CONECT C31 4 C9 H311 H312 H313 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N4 H141 H142 CONECT N4 3 C14 C19 HN4 CONECT C19 3 N4 O36 C17 CONECT O36 1 C19 CONECT C17 3 C19 C20 C24 CONECT C20 3 C17 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 N3 CONECT C23 3 C22 C24 H23 CONECT C24 3 C17 C23 H24 CONECT N3 3 C22 C26 HN3 CONECT C26 3 N3 N1 C27 CONECT N1 2 C26 C30 CONECT C27 3 C26 N2 H27 CONECT N2 2 C27 C29 CONECT C29 3 N2 C25 C30 CONECT C25 3 C29 C8 H25 CONECT C8 3 C25 C32 H8 CONECT C30 3 N1 C29 C15 CONECT C15 3 C30 C32 H15 CONECT C32 3 C8 C15 H32 CONECT H35 1 O35 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H28 1 C28 CONECT H18 1 C18 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H32 1 C32 END HET 4QB 68 HETNAM 4QB 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HE HETNAM 2 4QB XANOYLAMINO}-4-OXO-BUTYRIC ACID FORMUL 4QB C27 H31 N5 O5 RESIDUE 4QC 65 CONECT C1 3 C2 C C6 CONECT C2 3 C1 O2 N1 CONECT C3 3 C C4 H3 CONECT C7 3 C8 C10 N3 CONECT C8 3 C7 C9 C24 CONECT C9 3 C8 C13 N2 CONECT C10 4 C7 F F1 F2 CONECT C11 4 C25 N7 H111 H112 CONECT C12 4 C24 N4 H121 H122 CONECT C13 3 C9 O1 N4 CONECT C14 3 C15 C19 N4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C14 C18 H19 CONECT C20 4 N7 H201 H202 H203 CONECT C21 3 C22 C27 H21 CONECT C22 3 C21 C28 H22 CONECT C24 4 C8 C12 H241 H242 CONECT C27 3 C21 C17 C25 CONECT F 1 C10 CONECT F1 1 C10 CONECT F2 1 C10 CONECT O1 1 C13 CONECT N2 3 C9 N3 C5 CONECT N3 2 C7 N2 CONECT N4 3 C12 C13 C14 CONECT C 3 C1 C3 H CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C17 3 C16 C27 C18 CONECT C18 3 C19 C17 H18 CONECT C25 3 C11 C27 C29 CONECT N7 3 C11 C20 C23 CONECT C23 4 N7 H231 H232 H233 CONECT O2 1 C2 CONECT N1 3 C2 HN11 HN12 CONECT C28 3 C22 C29 H28 CONECT C29 3 C25 C28 H29 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H 1 C CONECT H4 1 C4 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H28 1 C28 CONECT H29 1 C29 END HET 4QC 65 HETNAM 4QC 3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3- HETNAM 2 4QC (TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C] HETNAM 3 4QC PYRIDIN-1-YL]BENZAMIDE FORMUL 4QC C29 H26 F3 N5 O2 RESIDUE 4RR 41 CONECT O3 1 C2 CONECT C2 3 O3 C1 N4 CONECT C1 4 C2 C6 H11A H12 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C1 C5 C7 H6 CONECT C7 3 C6 C8 C20 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C16 O10 CONECT C16 3 C9 C19 O17 CONECT C19 3 C16 C20 H19 CONECT C20 3 C7 C19 H20 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 C15 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C11 C14 H151 H152 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN4 1 N4 CONECT H11A 1 C1 CONECT H12 1 C1 END HET 4RR 41 HETSYN 4RR (R)-ROLIPRAM HETNAM 4RR (4R)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2 HETNAM 2 4RR -ONE FORMUL 4RR C16 H21 N1 O3 RESIDUE 4SC 36 CONECT P 3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' S4' C3' H4' CONECT S4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 S4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 4 C4 C6 C5M H5 CONECT C6 4 N1 C5 H61 H62 CONECT C5M 4 C5 H71 H72 H73 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M END HET 4SC 36 HETNAM 4SC 4'-THIO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE GROUP FORMUL 4SC C10 H16 N3 O5 P1 S1 RESIDUE 4SP 50 CONECT C2 3 N1 N3 N2 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 S23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N26 3 S23 H261 H262 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C8 C5 CONECT N9 3 C8 C4 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT S23 4 C20 N26 O24 O25 CONECT O24 1 S23 CONECT O25 1 S23 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H9 1 N9 CONECT H2 1 N2 CONECT H18 1 C18 END HET 4SP 50 HETNAM 4SP O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE FORMUL 4SP C18 H22 N6 O3 S1 RESIDUE 4SR 41 CONECT O15 1 C14 CONECT C14 3 O15 C16 N13 CONECT C16 4 C14 C11 H161 H162 CONECT C11 4 C16 C12 C10 H11 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C14 C12 H13 CONECT C10 3 C11 C17 C9 CONECT C17 3 C10 C18 H17 CONECT C18 3 C17 C1 H18 CONECT C1 3 C18 O19 C2 CONECT O19 2 C1 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C2 3 C1 C9 O3 CONECT C9 3 C10 C2 H9 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 C8 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C4 C7 H81 H82 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET 4SR 41 HETSYN 4SR (S)-ROLIPRAM HETNAM 4SR (4S)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2 HETNAM 2 4SR -ONE FORMUL 4SR C16 H21 N1 O3 RESIDUE 4ST 65 CONECT CAB 4 OAQ HAB1 HAB2 HAB3 CONECT OAQ 2 CAB CBF CONECT CBF 4 OAQ CBD CBI HBF CONECT CBD 4 CBF NAO CAN HBD CONECT NAO 3 CBD CAA HNO CONECT CAA 4 NAO HAA1 HAA2 HAA3 CONECT CAN 4 CBD CBE HAN1 HAN2 CONECT CBE 4 CAN OAR NBG HBE CONECT OAR 2 CBE CBI CONECT CBI 4 CBF OAR CAC NBH CONECT CAC 4 CBI HAC1 HAC2 HAC3 CONECT NBH 3 CBI CAY CBC CONECT CAY 3 NBH CAH CAX CONECT CAH 3 CAY CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAX HAG CONECT CAX 3 CAY CAG CBA CONECT CBA 3 CAX CBC CAU CONECT CBC 3 NBH CBA CBB CONECT CBB 3 CBC NBG CAZ CONECT NBG 3 CBE CBB CAV CONECT CAV 3 NBG CAL CAT CONECT CAL 4 CAV CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAK HAI1 HAI2 CONECT CAK 4 CAI CAT HAK1 HAK2 CONECT CAT 3 CAV CAK CAZ CONECT CAZ 3 CBB CAT CAW CONECT CAW 3 CAZ CAU CAS CONECT CAU 3 CBA CAW CAM CONECT CAM 4 CAU NAP HAM1 HAM2 CONECT NAP 3 CAM CAS HAP CONECT CAS 3 CAW NAP OAD CONECT OAD 1 CAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBF 1 CBF CONECT HBD 1 CBD CONECT HNO 1 NAO CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HBE 1 CBE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP 1 NAP END HET 4ST 65 HETSYN 4ST AFN941 HETNAM 4ST 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE FORMUL 4ST C28 H30 N4 O3 RESIDUE 4SU 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 S4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT S4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 4SU 34 HETNAM 4SU 4-THIOURIDINE-5'-MONOPHOSPHATE FORMUL 4SU C9 H13 N2 O8 P1 S1 RESIDUE 4TA 76 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C5 3 C5M C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C1B C2 CONECT C1B 4 N1 C2B O4' H1B CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B H1 CONECT C4B 4 C3B C5B O4' H4B CONECT C5B 4 C4B O5' H5'1 H5'2 CONECT O5' 2 C5B PD CONECT PD 4 O5' O2D O1D OCD CONECT O2D 1 PD CONECT O1D 1 PD CONECT OCD 2 PD PC CONECT PC 4 OCD O1C O2C OBC CONECT O1C 1 PC CONECT O2C 1 PC CONECT OBC 2 PC PB CONECT PB 4 OBC O2B O1B OAB CONECT O2B 1 PB CONECT O1B 1 PB CONECT OAB 2 PB PA CONECT PA 4 OAB O1A O2A OA CONECT O1A 1 PA CONECT O2A 1 PA CONECT OA 2 PA C5' CONECT C5' 4 OA C4' H5B H5D CONECT C4' 4 C5' O1' C3' H4' CONECT O1' 2 C4' C1' CONECT C1' 4 O1' C2' N9A H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A H6A1 H6A2 CONECT O4' 2 C1B C4B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3B 1 C3B CONECT H1 1 O3B CONECT H4B 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H5B 1 C5' CONECT H5D 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT HN3 1 N3 END HET 4TA 76 HETNAM 4TA P1-(5'-ADENOSYL)P4-(5'-(2'-DEOXY-THYMIDYL))TETRAPHOSPHA HETNAM 2 4TA TE FORMUL 4TA C20 H25 N7 O20 P4 4- RESIDUE 4TB 21 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT C6 4 C2 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO1 1 O1 END HET 4TB 21 HETNAM 4TB 4-(2-THIENYL)BUTYRIC ACID FORMUL 4TB C8 H10 O2 S1 RESIDUE 4TC 80 CONECT O1G 2 PG H1G CONECT PG 4 O1G O3G O3P C3B CONECT O3G 1 PG CONECT O3P 2 PG P CONECT P 4 O3P O5U O2P O1P CONECT O5U 2 P C5U CONECT C5U 4 O5U C4U H5U1 H5U2 CONECT C4U 4 C5U O4U C3U H4U CONECT O4U 2 C4U C1U CONECT C1U 4 O4U N1V C2U H1U CONECT N1V 3 C1U C2V C6V CONECT C2V 3 N1V O2V N3V CONECT O2V 1 C2V CONECT N3V 3 C2V C4V H3V CONECT C4V 3 N3V O4V C5V CONECT O4V 1 C4V CONECT C5V 3 C4V C6V H5V CONECT C6V 3 N1V C5V H6V CONECT C2U 4 C1U O2U C3U H2U CONECT O2U 2 C2U HA CONECT C3U 4 C4U C2U O3U H3U CONECT O3U 2 C3U HB CONECT O2P 1 P CONECT O1P 2 P H1P CONECT C3B 4 PG PB H3B1 H3B2 CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT PA 4 O3A O2A O1A O5' CONECT O2A 1 PA CONECT O1A 2 PA H1A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HC CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HD CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H5U1 1 C5U CONECT H5U2 1 C5U CONECT H4U 1 C4U CONECT H3U 1 C3U CONECT H1U 1 C1U CONECT H2U 1 C2U CONECT H6V 1 C6V CONECT H3V 1 N3V CONECT H5V 1 C5V CONECT HA 1 O2U CONECT HB 1 O3U CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H2' 1 C2' CONECT HD 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H1P 1 O1P CONECT H1A 1 O1A CONECT H2B 1 O2B CONECT H1G 1 O1G END HET 4TC 80 HETNAM 4TC P1-(5'-ADENOSINE)P4-(5'-URIDINE)-BETA,GAMMA-METHYLENE T HETNAM 2 4TC ETRAPHOSPHATE FORMUL 4TC C20 H29 N7 O20 P4 RESIDUE 4TN 59 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAP 4 CAA OAS HAP1 HAP2 CONECT OAS 2 CAP CAW CONECT CAW 3 OAS CAN CAY CONECT CAN 3 CAW CAZ HAN CONECT CAZ 3 CAN CBB CBA CONECT CBB 4 CAZ CAB CAC CAQ CONECT CAB 4 CBB HAB1 HAB2 HAB3 CONECT CAC 4 CBB HAC1 HAC2 HAC3 CONECT CAQ 4 CBB CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CBC HAR1 HAR2 CONECT CBC 4 CAR CAD CAE CBA CONECT CAD 4 CBC HAD1 HAD2 HAD3 CONECT CAE 4 CBC HAE1 HAE2 HAE3 CONECT CBA 3 CAZ CBC CAO CONECT CAO 3 CBA CAY HAO CONECT CAY 3 CAW CAO CAX CONECT CAX 3 CAY CAM CAV CONECT CAM 3 CAX CAU HAM CONECT CAV 3 CAX OAH CAL CONECT OAH 2 CAV HAH CONECT CAL 3 CAV CAK HAL CONECT CAK 3 CAL CAU HAK CONECT CAU 3 CAM CAK CAJ CONECT CAJ 3 CAU CAI HAJ CONECT CAI 3 CAJ CAT HAI CONECT CAT 3 CAI OAG OAF CONECT OAG 2 CAT HAG CONECT OAF 1 CAT CONECT HAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAH 1 OAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE END HET 4TN 59 HETNAM 4TN (2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHY HETNAM 2 4TN DRONAPHTHALEN-2-YL)-4-HYDROXYPHENYL]ACRYLIC ACID FORMUL 4TN C25 H30 O4 RESIDUE 4TP 23 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB OP4 HG21 HG22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OP4 2 CG2 P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HXT 1 OXT CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 4TP 23 HETNAM 4TP 4-HYDROXY-L-THREONINE-5-MONOPHOSPHATE FORMUL 4TP C4 H10 N1 O7 P1 RESIDUE 4TR 40 CONECT S1 4 O1 O2 O3 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 C1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 O3 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 BR CONECT C7 4 C4 N3 H71 H72 CONECT C8 2 N2 C9 CONECT N2 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N3 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N3 3 C7 C12 N6 CONECT N4 2 N5 C15 CONECT N5 2 N4 C17 CONECT C17 3 N5 N6 H17 CONECT N6 3 N3 C17 C15 CONECT C15 3 N4 N6 H15 CONECT BR 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H15 1 C15 END HET 4TR 40 HETSYN 4TR 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4 HETSYN 2 4TR H-[1,2,4]-TRIAZOLE HETNAM 4TR 2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO HETNAM 2 4TR ]METHYL}PHENYL SULFAMATE FORMUL 4TR C16 H13 Br1 N6 O3 S1 RESIDUE 4TZ 40 CONECT S2 4 O1 O2 O3 N1 CONECT O1 1 S2 CONECT O2 1 S2 CONECT O3 2 S2 C14 CONECT N1 3 S2 HN11 HN12 CONECT N2 3 N3 C3 C10 CONECT N3 3 N2 C1 C2 CONECT N4 2 N5 C1 CONECT N5 2 N4 C2 CONECT N6 1 C9 CONECT C1 3 N3 N4 H1 CONECT C2 3 N3 N5 H2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 2 N6 C6 CONECT C10 4 N2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 O3 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET 4TZ 40 HETSYN 4TZ 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4 HETSYN 2 4TZ ]-TRIAZOLE HETNAM 4TZ 4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL} HETNAM 2 4TZ PHENYL SULFAMATE FORMUL 4TZ C16 H14 N6 O3 S1 RESIDUE 4UN 53 CONECT O16 1 S13 CONECT S13 4 O16 O14 O15 N8 CONECT O14 1 S13 CONECT O15 2 S13 H15 CONECT N8 3 S13 C4 HN8 CONECT C4 3 N8 C5 C1 CONECT C5 3 C4 C2 H5 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 C49 CONECT C3 3 C6 C1 H3 CONECT C1 3 C4 C3 H1 CONECT C49 4 C6 C10 H491 H492 CONECT C10 4 C49 C17 C18 C19 CONECT C17 3 C10 N22 N23 CONECT N22 2 C17 O29 CONECT O29 2 N22 C27 CONECT C27 3 O29 C28 N23 CONECT C28 4 C27 H281 H282 H283 CONECT N23 2 C17 C27 CONECT C18 3 C10 N20 N21 CONECT N20 2 C18 O25 CONECT O25 2 N20 C26 CONECT C26 3 O25 C24 N21 CONECT C24 4 C26 H241 H242 H243 CONECT N21 2 C18 C26 CONECT C19 4 C10 C36 H191 H192 CONECT C36 3 C19 C40 C41 CONECT C40 3 C36 C43 H40 CONECT C43 3 C40 C39 H43 CONECT C39 3 C43 C42 H39 CONECT C42 3 C39 C41 H42 CONECT C41 3 C36 C42 H41 CONECT H15 1 O15 CONECT HN8 1 N8 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H40 1 C40 CONECT H43 1 C43 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H41 1 C41 END HET 4UN 53 HETNAM 4UN {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROP HETNAM 2 4UN YL]PHENYL}SULFAMIC ACID FORMUL 4UN C21 H21 N5 O5 S1 RESIDUE 501 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C42 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL41 CONECT C6 3 C1 C5 H6 CONECT N10 3 C3 C11 H10 CONECT C11 3 N10 N12 N15 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 N16 CONECT N14 3 C13 N15 C19 CONECT N15 2 C11 N14 CONECT N16 2 C13 C17 CONECT C17 3 N16 C18 C37 CONECT C18 3 C17 C19 H18 CONECT C19 3 N14 C18 N21 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C26 H231 H232 CONECT C26 4 C23 C29 H261 H262 CONECT C29 4 C26 H291 H292 H293 CONECT C37 4 C17 H371 H372 H373 CONECT CL41 1 C5 CONECT C42 4 C2 H421 H422 H423 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 N10 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET 501 45 HETNAM 501 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TR HETNAM 2 501 IAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE FORMUL 501 C17 H21 Cl1 N6 RESIDUE 509 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 S1 CONECT C8 3 C7 C9 BR1 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 S1 C11 CONECT S1 2 C7 C10 CONECT C11 3 C10 O1 O2 CONECT O1 1 C11 CONECT O2 2 C11 HO2 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H121 H122 CONECT C13 3 C12 O4 O5 CONECT O4 1 C13 CONECT O5 2 C13 HO5 CONECT BR1 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO5 1 O5 END HET 509 29 HETNAM 509 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYL HETNAM 2 509 IC ACID FORMUL 509 C13 H9 Br1 O5 S1 RESIDUE 512 19 CONECT C1 3 C2 S3 H1 CONECT C2 3 C1 C5 BR19 CONECT S3 2 C1 C4 CONECT C4 3 S3 C5 C6 CONECT C5 3 C2 C4 O8 CONECT C6 3 C4 O7 O14 CONECT O7 1 C6 CONECT O8 2 C5 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 3 C9 O13 O15 CONECT O13 1 C10 CONECT O14 2 C6 HO14 CONECT O15 2 C10 HO15 CONECT BR19 1 C2 CONECT H1 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO14 1 O14 CONECT HO15 1 O15 END HET 512 19 HETNAM 512 4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID FORMUL 512 C7 H5 Br1 O5 S1 RESIDUE 514 31 CONECT O1 1 C19 CONECT C2 3 N4 N12 C15 CONECT N3 2 N4 C14 CONECT N4 2 C2 N3 CONECT C5 3 C6 C7 C8 CONECT C6 3 C5 C9 H6 CONECT C7 3 C5 C10 H7 CONECT C8 3 C5 O11 N12 CONECT C9 3 C6 C13 H9 CONECT C10 3 C7 C13 H10 CONECT O11 1 C8 CONECT N12 2 C2 C8 CONECT C13 3 C9 C10 H13 CONECT C14 3 N3 C15 C18 CONECT C15 3 C2 C14 C16 CONECT C16 3 C15 N17 H16 CONECT N17 3 C16 C18 C19 CONECT C18 4 C14 N17 H181 H182 CONECT C19 3 O1 N17 C20 CONECT C20 4 C19 H201 H202 H203 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 514 31 HETNAM 514 (3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C HETNAM 2 514 ]PYRAZOL-5-IUM FORMUL 514 C14 H11 N4 O2 1+ RESIDUE 515 90 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 N4 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C19 CONECT N4 3 C2 C8 C26 CONECT C9 4 N1 C11 C7 H91 CONECT N1 3 C9 C10 H1 CONECT C10 3 N1 O4 C23 CONECT C11 3 C9 N2 O8 CONECT N2 3 C11 C12 H2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C14 4 O1 C20 H141 H142 CONECT C15 4 C13 C20 H151 H152 CONECT O1 2 C14 C32 CONECT O4 1 C10 CONECT C23 4 C10 H231 H232 H233 CONECT C8 3 N4 O5 C24 CONECT O8 1 C11 CONECT C7 4 C5 C9 H71 H72 CONECT O5 1 C8 CONECT C24 3 C8 O6 O2 CONECT O6 1 C24 CONECT C25 3 C26 C30 C31 CONECT C26 3 N4 C25 C27 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 C30 H291 CONECT C30 3 C25 C29 H301 CONECT O9 1 C31 CONECT O10 2 C31 H10 CONECT C31 3 C25 O9 O10 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 C41 CONECT C35 3 C34 C36 C44 CONECT C36 3 C35 C37 H361 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O12 CONECT O11 2 C38 H11 CONECT O12 1 C38 CONECT C16 3 C1 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C6 C18 H191 CONECT C20 4 C14 C15 H201 H202 CONECT O2 2 C24 H21 CONECT C41 3 C34 C42 H411 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C44 H431 CONECT C44 3 C35 C43 H441 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H91 1 C9 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H10 1 O10 CONECT H331 1 C33 CONECT H361 1 C36 CONECT H11 1 O11 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 O2 CONECT H411 1 C41 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H441 1 C44 END HET 515 90 HETSYN 515 COMPOUND 23 HETNAM 515 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENY HETNAM 2 515 L)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHT HETNAM 3 515 HOIC ACID FORMUL 515 C40 H37 N3 O10 RESIDUE 517 35 CONECT N22 3 C24 C21 HN22 CONECT C24 3 N22 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 N22 C26 C19 CONECT C19 4 C21 C20 C5 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C5 3 C19 C7 C3 CONECT C7 3 C5 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C3 3 C5 O4 N1 CONECT O4 1 C3 CONECT N1 2 C3 C6 CONECT C6 3 C7 N1 C11 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 N12 CONECT N12 3 C9 C14 HN12 CONECT C14 3 N12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 H161 H162 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H161 1 N16 CONECT H162 1 N16 END HET 517 35 HETNAM 517 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL HETNAM 2 517 }UREA FORMUL 517 C15 H14 N4 O2 RESIDUE 521 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 S1 CONECT N1 3 C9 C11 S2 CONECT N2 3 C12 S2 HN2 CONECT C9 3 N1 C8 C10 CONECT C8 3 C7 C9 CL1 CONECT C10 3 C9 S1 H10 CONECT S1 2 C7 C10 CONECT C11 4 N1 C12 H111 H112 CONECT C12 3 N2 C11 O1 CONECT O1 1 C12 CONECT S2 4 N1 N2 O2 O3 CONECT O2 1 S2 CONECT O3 1 S2 CONECT CL1 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 END HET 521 29 HETNAM 521 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3- HETNAM 2 521 ONE 1,1-DIOXIDE FORMUL 521 C12 H9 Cl1 N2 O3 S2 RESIDUE 523 48 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO2G CONECT O3G 2 PG HO3G CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HO2G 1 O2G CONECT HO3G 1 O3G END HET 523 48 HETSYN 523 5-METHYL-2'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE HETNAM 523 2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHAT HETNAM 2 523 E) FORMUL 523 C10 H19 N3 O13 P3 1+ RESIDUE 524 62 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 N6 C43 CONECT C1 3 C2 N6 N9 CONECT C3 3 C2 C4 H3 CONECT N6 3 C5 C1 N7 CONECT N7 2 N6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 2 C1 C8 CONECT C14 4 C15 C18 C46 H14 CONECT C15 4 C14 C16 N19 H15 CONECT C16 3 C15 N17 O20 CONECT N17 3 C16 C31 C34 CONECT C18 3 C14 O21 N22 CONECT N19 3 C15 H191 H192 CONECT O20 1 C16 CONECT O21 1 C18 CONECT N22 3 C18 C23 C27 CONECT C23 4 N22 H231 H232 H233 CONECT C27 4 N22 H271 H272 H273 CONECT C31 4 N17 C32 H311 H312 CONECT C32 4 C31 C33 F41 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 N17 C33 H341 H342 CONECT F41 1 C32 CONECT C43 4 C5 C44 C48 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C14 C45 C47 H46 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C43 C47 H481 H482 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H15 1 C15 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H32 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H14 1 C14 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H46 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H43 1 C43 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 END HET 524 62 HETSYN 524 5-(4-{(1S,2S)-2-AMMONIO-1-[(DIMETHYLAMINO)CARBONYL]-3-[ HETSYN 2 524 (3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}CYCLOHEXYL)[1 HETSYN 3 524 ,2,4]TRIAZOLO[1,5-A]PYRIDIN-1-IUM HETNAM 524 (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DI HETNAM 2 524 METHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5 HETNAM 3 524 -YLCYCLOHEXYL)BUTANAMIDE FORMUL 524 C22 H31 F1 N6 O2 RESIDUE 529 44 CONECT N1 3 C2 C5 C21 CONECT C2 4 N1 C3 H2 H21 CONECT C3 4 C2 N4 H3 H31 CONECT N4 3 C3 C5 H4 CONECT C5 3 N1 N4 O24 CONECT N6 2 N7 C10 CONECT N7 2 N6 C8 CONECT C8 3 N7 C9 N14 CONECT C9 3 C8 C10 H9 CONECT C10 3 N6 C9 C11 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C11 C12 H131 H132 CONECT N14 2 C8 C15 CONECT C15 3 N14 C16 O17 CONECT C16 4 C15 C18 C25 H16 CONECT O17 1 C15 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 N1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O24 1 C5 CONECT C25 4 C16 H251 H252 H253 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H31 1 C3 CONECT H4 1 N4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 529 44 HETNAM 529 (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-( HETNAM 2 529 2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE FORMUL 529 C18 H19 N5 O2 RESIDUE 52A 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB1 4 CA CG1 HB11 HB12 CONECT CB2 4 CA NG2 HB21 HB22 CONECT CG1 4 CB1 NG2 CD HG1 CONECT NG2 3 CB2 CG1 HNG2 CONECT CD 3 CG1 OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN1 1 N CONECT HN2 1 N CONECT HOXT 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG1 1 CG1 CONECT HNG2 1 NG2 CONECT HOE2 1 OE2 END HET 52A 22 HETSYN 52A 2R,4R-APDC HETNAM 52A (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid FORMUL 52A C6 H10 N2 O4 RESIDUE 537 25 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C21 CONECT C4 3 C3 C5 C20 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C11 3 C12 C16 C21 CONECT C12 3 C11 C13 N24 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C20 CONECT C20 3 C4 C16 O22 CONECT C21 3 C3 C11 N23 CONECT O22 1 C20 CONECT N23 2 C21 N24 CONECT N24 3 C12 N23 H24 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H24 1 N24 END HET 537 25 HETNAM 537 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE FORMUL 537 C14 H8 N2 O1 RESIDUE 541 59 CONECT C20 3 C1 C22 H20 CONECT C1 3 C20 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C21 H3 CONECT C21 3 C3 C22 C7 CONECT C22 3 C20 C21 N1 CONECT N1 2 C22 C5 CONECT C4 4 C5 H41 H42 H43 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C21 C6 C8 CONECT C8 4 C7 O2 H81 H82 CONECT C9 3 O2 C10 C14 CONECT O2 2 C8 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C16 C19 H151 H152 CONECT C16 4 C12 C15 C17 C18 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O3 N3 CONECT O3 1 C18 CONECT C19 4 C15 N3 H191 H192 CONECT C23 4 C24 C25 N3 H23 CONECT C24 3 C23 N2 O4 CONECT N2 3 C24 O1 HN2 CONECT O1 2 N2 HO1 CONECT O4 1 C24 CONECT C25 4 C23 H251 H252 H253 CONECT N3 3 C18 C19 C23 CONECT H20 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 541 59 HETNAM 541 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN HETNAM 2 541 -4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE FORMUL 541 C25 H27 N3 O4 RESIDUE 543 28 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT O6 3 CA HO61 HO62 CONECT C1 4 C2 O H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT O 3 CA C1 HO CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO 1 O END HET 543 28 HETNAM 543 CALCIUM ION, 6 WATERS PLUS ETHANOL COORDINATED FORMUL 543 C2 H18 Ca1 O7 2+ RESIDUE 544 68 CONECT N 3 CA C1A HN CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C3A CONECT C1A 3 N C1F C1B CONECT C1F 3 C1A C1G H1F1 CONECT C1B 4 C1A H1B1 H1B2 H1B3 CONECT C1H 3 C1I C1M C1G CONECT C1I 3 C1H C1J H1I1 CONECT C1J 3 C1I C1K H1J1 CONECT C1K 3 C1J C1L H1K1 CONECT C1L 3 C1K C1M H1L1 CONECT C1M 3 C1H C1L H1M1 CONECT C1G 3 C1F C1H O1G CONECT O1G 1 C1G CONECT O3F 2 C3G C3D CONECT C3G 3 O3F N3H C3I CONECT N3H 2 C3G C3C CONECT C3C 3 N3H C3D C3B CONECT C3D 3 O3F C3C C3E CONECT C3E 4 C3D H3E1 H3E2 H3E3 CONECT C3I 3 C3G C3N C3J CONECT C3N 3 C3I C3M H3N1 CONECT C3M 3 C3N C3L H3M1 CONECT C3L 3 C3M C3K H3L1 CONECT C3K 3 C3L C3J H3K1 CONECT C3J 3 C3I C3K H3J1 CONECT C3A 4 OH C3B H3A1 H3A2 CONECT C3B 4 C3C C3A H3B1 H3B2 CONECT O2 1 C CONECT O1 2 C HO11 CONECT C 3 CA O2 O1 CONECT HN 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT H1F1 1 C1F CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H1I1 1 C1I CONECT H1J1 1 C1J CONECT H1K1 1 C1K CONECT H1L1 1 C1L CONECT H1M1 1 C1M CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3E3 1 C3E CONECT H3N1 1 C3N CONECT H3M1 1 C3M CONECT H3L1 1 C3L CONECT H3K1 1 C3K CONECT H3J1 1 C3J CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HO11 1 O1 END HET 544 68 HETSYN 544 GW409544 HETNAM 544 2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METH HETNAM 2 544 YL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID FORMUL 544 C31 H30 N2 O5 RESIDUE 545 66 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C12 H7 CONECT C12 3 C7 C11 O13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C14 CONECT C14 4 C9 C15 H141 H142 CONECT C15 4 C14 C17 N16 H15 CONECT C17 3 C15 N19 O18 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C21 C6 H20 CONECT C21 3 C20 O23 O22 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT O18 1 C17 CONECT N16 3 C15 H161 H162 CONECT O22 1 C21 CONECT C6 4 C20 N5 C1 H6 CONECT N5 3 C6 C4 O28 CONECT C4 4 N5 C3 H41 H42 CONECT C3 4 C4 C2 O32 H3 CONECT C2 4 C3 C1 O29 C30 CONECT C1 4 C6 C2 O64 H1 CONECT O28 2 N5 H28 CONECT O32 2 C3 H32 CONECT O29 2 C2 H29 CONECT C30 4 C2 O31 H301 H302 CONECT O31 2 C30 H31 CONECT O64 2 C1 H64 CONECT O13 2 C12 H13 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H6 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H28 1 O28 CONECT H32 1 O32 CONECT H29 1 O29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H64 1 O64 CONECT H13 1 O13 END HET 545 66 HETSYN 545 SB-243545 HETNAM 545 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5- HETNAM 2 545 TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC AC HETNAM 3 545 ID BUTYL ESTER FORMUL 545 C21 H33 N3 O9 RESIDUE 547 56 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 O9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 N34 CONECT C6 3 C1 C5 H6 CONECT O9 2 C3 C10 CONECT C10 3 O9 C11 C23 CONECT C11 3 C4 C10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C23 3 C10 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N34 3 C5 C35 HN34 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 N39 H361 H362 CONECT N39 3 C36 C42 C46 CONECT C42 4 N39 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 C45 HN44 CONECT C45 4 N44 C46 H451 H452 CONECT C46 4 N39 C45 H461 H462 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN34 1 N34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HN44 1 N44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 END HET 547 56 HETSYN 547 FURANOPYRIDINE 8 HETNAM 547 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDI HETNAM 2 547 N-4-AMINE FORMUL 547 C25 H26 N4 O1 RESIDUE 555 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 C17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O1 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 2 C14 HO1 CONECT C17 3 C7 N1 H17 CONECT N1 2 C17 O2 CONECT O2 2 N1 HO2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO1 1 O1 CONECT H17 1 C17 CONECT HO2 1 O2 END HET 555 33 HETNAM 555 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME FORMUL 555 C17 H13 N1 O2 RESIDUE 561 58 CONECT C1 3 C2 C3 C6 CONECT C2 3 C1 C5 O2 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C7 C21 CONECT C5 3 C2 C7 H5 CONECT C6 3 C1 C8 C9 CONECT C7 3 C4 C5 O1 CONECT C8 3 C6 O2 H8 CONECT O1 2 C7 HO1 CONECT O2 2 C2 C8 CONECT C21 3 C4 O4 O5 CONECT O4 1 C21 CONECT O5 2 C21 HO5 CONECT C9 4 C6 N3 C10 H9 CONECT N3 3 C9 N1 HN3 CONECT N1 3 N3 N2 HN1 CONECT N2 3 N1 C10 C33 CONECT C10 4 C9 N2 H101 H102 CONECT C31 4 C32 C33 H311 H312 CONECT C32 4 C31 C34 H321 H322 CONECT C33 4 N2 C31 H331 H332 CONECT C34 3 C32 O11 N11 CONECT O11 1 C34 CONECT N11 3 C34 C42 HN11 CONECT C41 3 C46 C50 H41 CONECT C42 3 N11 C44 C45 CONECT C43 3 C44 C47 H43 CONECT C44 3 C42 C43 H44 CONECT C45 3 C42 C46 C48 CONECT C46 3 C41 C45 C47 CONECT C47 3 C43 C46 H47 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C41 C49 H50 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN11 1 N11 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 END HET 561 58 HETNAM 561 6-HYDROXY-3-{(4R)-1-[4-(1-NAPHTHYLAMINO)-4-OXOBUTYL]-1, HETNAM 2 561 2,3-TRIAZOLIDIN-4-YL}-1-BENZOFURAN-5-CARBOXYLIC ACID FORMUL 561 C25 H24 N4 O5 RESIDUE 564 55 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C11 C9 CONECT C11 3 C2 C10 H11 CONECT C15 3 C16 C20 C14 CONECT C16 4 C15 C17 C23 C24 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C19 H251 H252 H253 CONECT C26 4 C19 H261 H262 H263 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C22 C12 CONECT C14 3 C15 C13 H14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C13 C21 H22 CONECT C12 3 C7 C13 O3 CONECT O3 1 C12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 END HET 564 55 HETSYN 564 CD564 HETNAM 564 6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2- HETNAM 2 564 CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 564 C26 H26 O3 RESIDUE 565 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F9 CONECT C6 3 C1 C5 F44 CONECT F9 1 C5 CONECT F10 1 C2 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 C15 N20 H12 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 N19 O22 CONECT N19 3 C16 C25 C30 CONECT N20 3 C12 H201 H202 CONECT O22 1 C16 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 O42 CONECT C30 4 N19 C29 C37 H30 CONECT C37 4 C30 H371 H372 H373 CONECT O42 1 C29 CONECT F44 1 C6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET 565 44 HETNAM 565 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL] HETNAM 2 565 -3-METHYL-1,4-DIAZEPAN-2-ONE FORMUL 565 C16 H20 F3 N3 O2 RESIDUE 566 43 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N19 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C15 3 C16 N19 O38 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C33 H17 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C3 C15 C18 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 N35 CONECT C33 3 C17 N35 O37 CONECT N35 3 C29 C33 HN35 CONECT O37 1 C33 CONECT O38 1 C15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN35 1 N35 END HET 566 43 HETNAM 566 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMI HETNAM 2 566 DE FORMUL 566 C17 H22 N2 O2 RESIDUE 568 85 CONECT O1 2 C2 C5 CONECT C2 4 O1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 N8 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 O1 C4 C6 H5 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 H7 CONECT N8 3 C3 C9 H8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 O12 C20 H11 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C11 O21 C22 H20 CONECT O21 2 C20 H21 CONECT C22 4 C20 O23 C24 H22 CONECT O23 2 C22 H23 CONECT C24 4 C22 C25 O38 H24 CONECT C25 3 C24 N26 O37 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 C31 H27 CONECT C28 4 C27 C29 O36 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C27 C30 C32 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT O36 2 C28 H36 CONECT O37 1 C25 CONECT O38 2 C24 C39 CONECT C39 4 O38 C40 H391 H392 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7 1 O7 CONECT H8 1 N8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 O21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H24 1 C24 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 END HET 568 85 HETNAM 568 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] FORMUL 568 C34 H40 N2 O9 RESIDUE 570 71 CONECT N 3 CA C1A HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C3A CONECT C1A 3 N C1F C1B CONECT C1F 3 C1A C1E C1G CONECT C1E 3 C1F C1D H1E CONECT C1D 3 C1E C1C H1D CONECT C1C 3 C1D C1B H1C CONECT C1B 3 C1A C1C H1B CONECT C1H 3 C1I C1M C1G CONECT C1I 3 C1H C1J H1I CONECT C1J 3 C1I C1K H1J CONECT C1K 3 C1J C1L H1K CONECT C1L 3 C1K C1M H1L CONECT C1M 3 C1H C1L H1M CONECT C1G 3 C1F C1H O1G CONECT O1G 1 C1G CONECT O3F 2 C3G C3D CONECT C3G 3 O3F N3H C3I CONECT N3H 2 C3G C3C CONECT C3C 3 N3H C3D C3B CONECT C3D 3 O3F C3C C3E CONECT C3E 4 C3D H3E1 H3E2 H3E3 CONECT C3I 3 C3G C3N C3J CONECT C3N 3 C3I C3M H3N CONECT C3M 3 C3N C3L H3M CONECT C3L 3 C3M C3K H3L CONECT C3K 3 C3L C3J H3K CONECT C3J 3 C3I C3K H3J CONECT C3A 4 OH C3B H3A1 H3A2 CONECT C3B 4 C3C C3A H3B1 H3B2 CONECT O2 1 C CONECT O1 2 C HO1 CONECT C 3 CA O2 O1 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H1E 1 C1E CONECT H1D 1 C1D CONECT H1C 1 C1C CONECT H1B 1 C1B CONECT H1I 1 C1I CONECT H1J 1 C1J CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1M 1 C1M CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3E3 1 C3E CONECT H3N 1 C3N CONECT H3M 1 C3M CONECT H3L 1 C3L CONECT H3K 1 C3K CONECT H3J 1 C3J CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HO1 1 O1 END HET 570 71 HETSYN 570 GI262570 HETNAM 570 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OX HETNAM 2 570 AZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID FORMUL 570 C34 H30 N2 O5 RESIDUE 572 39 CONECT O30 2 C14 H30 CONECT C14 4 O30 C7 H141 H142 CONECT C7 3 C14 N4 N3 CONECT N4 2 C7 C2 CONECT C2 3 N4 C5 N1 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 N3 H6 CONECT N3 2 C7 C6 CONECT N1 3 C2 C19 C18 CONECT C19 4 N1 C15 H191 H192 CONECT C15 4 C19 N17 H151 H152 CONECT N17 3 C15 S28 C16 CONECT S28 4 N17 O25 N22 O12 CONECT O25 1 S28 CONECT N22 3 S28 C13 C11 CONECT C13 4 N22 H131 H132 H133 CONECT C11 4 N22 H111 H112 H113 CONECT O12 1 S28 CONECT C16 4 N17 C18 H161 H162 CONECT C18 4 N1 C16 H181 H182 CONECT H30 1 O30 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 END HET 572 39 HETSYN 572 CP-166572, 2-HYDROXYMETHYL-4-(4-N,N-DIMETHYLAMINOSULFON HETSYN 2 572 YL-1-PIPERAZINO)-PYRIMIDINE HETNAM 572 4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZ HETNAM 2 572 INE-1-SULFONAMIDE FORMUL 572 C11 H19 N5 O3 S1 RESIDUE 577 43 CONECT N2 3 C2 C5 HN2 CONECT C2 3 N2 N1 C1 CONECT N1 2 C2 C4 CONECT C4 3 N1 C5 C13 CONECT C5 3 N2 C4 C7 CONECT C14 3 C7 C18 H14 CONECT C7 3 C5 C14 C16 CONECT C16 3 C7 C10 H16 CONECT C10 3 C16 N5 H10 CONECT N5 2 C10 C18 CONECT C18 3 C14 N5 H18 CONECT C15 3 C8 C19 H15 CONECT C8 3 C15 C17 F1 CONECT C17 3 C8 C11 H17 CONECT C11 3 C17 C13 H11 CONECT C13 3 C4 C11 C19 CONECT C19 3 C15 C13 H19 CONECT F1 1 C8 CONECT C1 3 C2 C9 C6 CONECT C9 3 C1 C3 H9 CONECT C3 3 C9 C12 H3 CONECT C12 3 C3 C20 S1 CONECT C20 3 C12 C6 H20 CONECT C6 3 C1 C20 H6 CONECT S1 3 C12 O1 C21 CONECT O1 1 S1 CONECT C21 4 S1 H211 H212 H213 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H20 1 C20 CONECT H6 1 C6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET 577 43 HETSYN 577 SB202190 HETNAM 577 4-[5-(4-FLUORO-PHENYL)-2-[4-METHANESULFINYL-PHENYL]-3H- HETNAM 2 577 IMIDAZOL-4-YL]-PYRIDINE FORMUL 577 C21 H16 F1 N3 O1 S1 RESIDUE 580 38 CONECT C1 3 C2 C5 C16 CONECT C2 3 C1 N3 C15 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 C6 CONECT C5 3 C1 N4 C8 CONECT C6 4 N4 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C5 C7 H81 H82 CONECT C15 3 C2 C26 N30 CONECT C16 3 C1 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 F34 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C26 3 C15 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 C35 CONECT N30 2 C15 C29 CONECT F34 1 C19 CONECT C35 4 C29 H351 H352 H353 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET 580 38 HETNAM 580 3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO HETNAM 2 580 -4H-PYRROLO[1,2-B]PYRAZOLE FORMUL 580 C18 H16 F1 N3 RESIDUE 587 143 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62A CONECT C8 3 C9 N7 O3 CONECT C9 3 C8 C10 O4 CONECT C10 4 C9 C11 O5 O6 CONECT C11 4 C10 C12 C35 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 O7 H13 CONECT C14 4 C13 C15 O5 H14 CONECT C15 4 C14 C16 O8 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 O13 H18 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 C38 H21 CONECT C22 3 C21 C23 O9 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 O10 H24 CONECT C25 4 C24 C26 C41 H25 CONECT C26 4 C25 C27 O1 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 C11 H351 H352 H353 CONECT C36 4 C17 H361 H362 H363 CONECT C37 4 C19 H371 H372 H373 CONECT C38 4 C21 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C41 4 C25 H411 H412 H413 CONECT C42 4 C27 H421 H422 H423 CONECT C43 4 O7 H431 H432 H433 CONECT C44 4 O8 H441 H442 H443 CONECT C45 4 O11 H451 H452 H453 CONECT C58 3 C59 C60 O12 CONECT C59 3 C58 C62 H59 CONECT C60 3 C58 C61 H60 CONECT C61 3 C60 C63 C64 CONECT C62 3 C59 C63 H62 CONECT C63 3 C61 C62 N65 CONECT C64 3 C61 C66 H64 CONECT N65 3 C63 C66 C67 CONECT C66 3 C64 N65 H66 CONECT C67 4 N65 H671 H672 H673 CONECT N7 3 C2 C6 C8 CONECT O1 2 C1 C26 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT O7 2 C13 C43 CONECT O8 2 C15 C44 CONECT O9 1 C22 CONECT O10 2 C24 HO10 CONECT O11 2 C31 C45 CONECT O12 2 C32 C58 CONECT O13 2 C18 HO13 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT HO13 1 O13 END HET 587 143 HETSYN 587 L-709,587 HETNAM 587 C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN FORMUL 587 C52 H76 N2 O13 RESIDUE 588 73 CONECT O6 2 C24 HO6 CONECT C24 3 O6 O7 C8 CONECT O7 1 C24 CONECT C8 3 C24 O5 N4 CONECT O5 1 C8 CONECT N4 3 C8 C2 C26 CONECT C2 3 N4 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C17 CONECT C17 3 C1 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O1 N3 CONECT O1 1 C19 CONECT N3 3 C19 HN31 HN32 CONECT C7 4 C5 C9 H71 H72 CONECT C9 4 C7 N1 C11 H9 CONECT N1 3 C9 S1 HN1 CONECT S1 4 N1 O4 O2 C20 CONECT O4 1 S1 CONECT O2 1 S1 CONECT C20 4 S1 H201 H202 H203 CONECT C11 3 C9 O8 N2 CONECT O8 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C15 4 C13 C14 H151 H152 CONECT C14 4 C15 C16 H141 H142 CONECT C16 4 C14 H161 H162 H163 CONECT C26 3 N4 C27 C25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C25 3 C26 C30 C31 CONECT C31 3 C25 O9 O10 CONECT O9 1 C31 CONECT O10 2 C31 H10 CONECT HO6 1 O6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H10 1 O10 END HET 588 73 HETSYN 588 COMPOUND 17 HETNAM 588 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-P HETNAM 2 588 ENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACI HETNAM 3 588 D FORMUL 588 C27 H32 N4 O9 S1 RESIDUE 598 61 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 S18 CONECT C5 3 S1 C4 C20 CONECT C6 3 C2 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT O9 2 C3 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 3 C10 O14 O15 CONECT O14 2 C11 H14 CONECT O15 1 C11 CONECT S18 2 C4 C19 CONECT C19 3 S18 C20 C21 CONECT C20 3 C5 C19 C24 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 N28 CONECT C23 3 C22 C24 H23 CONECT C24 3 C20 C23 H24 CONECT N28 3 C22 C29 H28 CONECT C29 4 N28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 S44 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT S44 4 N32 C45 O59 O60 CONECT C45 4 S44 C46 H451 H452 CONECT C46 3 C45 C49 C53 CONECT C49 3 C46 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C46 C52 H53 CONECT O59 1 S44 CONECT O60 1 S44 CONECT HO7 1 O7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 O14 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 END HET 598 61 HETNAM 598 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYM HETNAM 2 598 ETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID FORMUL 598 C25 H24 N2 O7 S3 RESIDUE 59A 38 CONECT C2 4 O1 C3 C7 H2 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C10 H5 CONECT C6 3 C5 O5 OA CONECT O5 2 C6 HO5 CONECT C10 4 C5 C12 C11 H10 CONECT C12 4 C10 C13 H121 H122 CONECT C11 4 C10 H111 H112 H113 CONECT C13 4 C12 H131 H132 H133 CONECT OA 1 C6 CONECT C7 3 C2 O2 O3 CONECT O2 1 C7 CONECT O3 2 C7 C8 CONECT C8 4 O3 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 59A 38 HETSYN 59A CA059, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 59A -ISOLEUCINE HETNAM 59A N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I HETNAM 2 59A SOLEUCINE FORMUL 59A C12 H19 N1 O6 RESIDUE 5AA 44 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 C9 C10 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 3 C3' H3'1 H3'2 CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3'1 1 N3' CONECT H3'2 1 N3' END HET 5AA 44 HETSYN 5AA PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE HETNAM 5AA N6-DIMETHYL-3'-AMINO-ADENOSINE-5'-MONOPHOSPHATE FORMUL 5AA C12 H19 N6 O6 P1 RESIDUE 5AD 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT N9 3 C4 C8 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT HO2' 1 O2' CONECT HO3' 1 O3' END HET 5AD 31 HETNAM 5AD 5'-DEOXYADENOSINE FORMUL 5AD C10 H13 N5 O3 RESIDUE 5AF 73 CONECT C1 4 C5 H2 H4 H3 CONECT C5 4 C1 C8 H6 H7 CONECT C8 4 C5 C9 N17 H16 CONECT C9 4 C8 C10 H15 H14 CONECT C10 4 C9 H11 H13 H12 CONECT N17 3 C8 C19 H18 CONECT C19 4 N17 N20 C23 H19 CONECT N20 3 C19 H21 H22 CONECT C23 3 C19 C28 C24 CONECT C28 3 C23 C30 H29 CONECT C30 3 C28 C32 H31 CONECT C24 3 C23 C26 H25 CONECT C26 3 C24 C32 H27 CONECT C32 3 C30 C26 C33 CONECT C33 3 C32 O38 C34 CONECT O38 2 C33 C39 CONECT C34 3 C33 C36 H35 CONECT C36 3 C34 C39 H37 CONECT C39 3 O38 C36 C40 CONECT C40 3 C39 C45 C41 CONECT C45 3 C40 C47 H46 CONECT C47 3 C45 C49 H48 CONECT C41 3 C40 C43 H42 CONECT C43 3 C41 C49 H44 CONECT C49 3 C47 C43 C50 CONECT C50 4 C49 N51 N54 H50 CONECT N51 3 C50 H52 H53 CONECT N54 3 C50 C56 H55 CONECT C56 4 N54 C65 C58 H57 CONECT C65 4 C56 C68 H67 H66 CONECT C68 4 C65 H70 H69 H71 CONECT C58 4 C56 C61 H59 H60 CONECT C61 4 C58 H64 H62 H63 CONECT H2 1 C1 CONECT H4 1 C1 CONECT H3 1 C1 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H16 1 C8 CONECT H15 1 C9 CONECT H14 1 C9 CONECT H11 1 C10 CONECT H13 1 C10 CONECT H12 1 C10 CONECT H18 1 N17 CONECT H19 1 C19 CONECT H21 1 N20 CONECT H22 1 N20 CONECT H29 1 C28 CONECT H31 1 C30 CONECT H25 1 C24 CONECT H27 1 C26 CONECT H35 1 C34 CONECT H37 1 C36 CONECT H46 1 C45 CONECT H48 1 C47 CONECT H42 1 C41 CONECT H44 1 C43 CONECT H50 1 C50 CONECT H52 1 N51 CONECT H53 1 N51 CONECT H55 1 N54 CONECT H57 1 C56 CONECT H67 1 C65 CONECT H66 1 C65 CONECT H70 1 C68 CONECT H69 1 C68 CONECT H71 1 C68 CONECT H59 1 C58 CONECT H60 1 C58 CONECT H64 1 C61 CONECT H62 1 C61 CONECT H63 1 C61 END HET 5AF 73 HETNAM 5AF 2,5-BIS{[4-(3-PENTYL)DIAMINOMETHYL]PHENYL}FURAN FORMUL 5AF C28 H40 N4 O1 RESIDUE 5AM 84 CONECT C1 4 C8 O2 H11A H12A CONECT C3 3 O2 N4 O14 CONECT C7 3 N23 N20 C6 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C15 4 C16 C5 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C22 3 N23 O21 C25 CONECT N23 2 C7 C22 CONECT N26 3 C27 C31 C25 CONECT C27 4 N26 C28 H271 H272 CONECT N29 3 C30 C32 C28 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT C32 3 N29 C33 O34 CONECT C33 4 C32 C35 H331 H332 CONECT C35 4 C33 C36 H351 H352 CONECT O2 2 C1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 C15 N4 C6 H5 CONECT O14 1 C3 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 H191 H192 CONECT N20 2 C7 O21 CONECT O21 2 C22 N20 CONECT O24 2 C6 HO24 CONECT C25 4 C22 N26 H251 H252 CONECT C28 4 C27 N29 H281 H282 CONECT O34 1 C32 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 C39 CONECT C38 3 C37 C40 H38 CONECT C39 3 C37 C41 H39 CONECT C40 3 C38 C42 H40 CONECT C41 3 C39 C42 H41 CONECT C42 3 C40 C41 H42 CONECT C6 4 C7 C5 O24 H6 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT HO24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H6 1 C6 END HET 5AM 84 HETNAM 5AM BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTA HETNAM 2 5AM NOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL HETNAM 3 5AM ]PENTYL}CARBAMATE FORMUL 5AM C31 H42 N6 O5 RESIDUE 5AN 14 CONECT C4 3 C5 C3 HC4 CONECT C5 3 C4 C6 F5 CONECT C3 3 C4 C2 F3 CONECT C6 3 C5 C1 HC6 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C6 C2 N CONECT N 3 C1 HN1 HN2 CONECT F5 1 C5 CONECT F3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC2 1 C2 CONECT HN1 1 N CONECT HN2 1 N END HET 5AN 14 HETNAM 5AN 3,5-DIFLUOROANILINE FORMUL 5AN C6 H5 F2 N1 RESIDUE 5AP 45 CONECT CL2 1 C17 CONECT C17 3 CL2 C16 C11 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 CL1 C13 CONECT CL1 1 C14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C17 C12 C10 CONECT C10 3 C11 C19 N9 CONECT C19 3 C10 C20 C22 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 H211 H212 CONECT C22 3 C19 N23 N1 CONECT N23 3 C22 H231 H232 CONECT N9 2 C10 C2 CONECT C2 3 N9 N1 C3 CONECT N1 2 C22 C2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O25 C6 CONECT O25 2 C5 C28 CONECT C28 4 O25 H281 H282 H283 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O26 CONECT C8 3 C3 C7 H8 CONECT O26 2 C7 C29 CONECT C29 4 O26 H291 H292 H293 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H4 1 C4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET 5AP 45 HETNAM 5AP 5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXY HETNAM 2 5AP PHENYL)PYRIMIDIN-4-AMINE FORMUL 5AP C19 H18 Cl2 N4 O2 RESIDUE 5AS 43 CONECT S 4 N1S O2S O3S O5' CONECT N1S 3 S C10 H1S CONECT O2S 1 S CONECT O3S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N1S C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT H1S 1 N1S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 5AS 43 HETNAM 5AS 5'-O-(N-ETHYL-SULFAMOYL)ADENOSINE FORMUL 5AS C12 H18 N6 O6 S1 RESIDUE 5AT 32 CONECT N5' 3 C5' HN51 HN52 CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 N5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HN51 1 N5' CONECT HN52 1 N5' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 5AT 32 HETNAM 5AT 5'-AMINO-5'-DEOXYTHYMIDINE FORMUL 5AT C10 H15 N3 O4 RESIDUE 5AX 29 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C4 C2 O3 H3 CONECT N2 3 C7 C2 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 C1 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 5AX 29 HETNAM 5AX 2-(ACETYLAMINO)-1,5-ANHYDRO-2-DEOXY-D-GLUCITOL FORMUL 5AX C8 H15 N1 O5 RESIDUE 5BN 38 CONECT N22 3 C21 H221 H222 CONECT C21 4 N22 C20 H211 H212 CONECT C20 4 C21 N19 H201 H202 CONECT N19 3 C20 C7 H19 CONECT C7 3 N19 C8 C4 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C15 N18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 3 C14 C17 H18 CONECT C10 3 C9 C11 C5 CONECT C11 3 C10 O13 N12 CONECT O13 1 C11 CONECT N12 3 C11 C6 H12 CONECT C6 3 N12 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 F C4 CONECT F 1 C3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C10 C6 C4 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 N19 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 N18 CONECT H12 1 N12 CONECT H1 1 C1 CONECT H2 1 C2 END HET 5BN 38 HETNAM 5BN 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZ HETNAM 2 5BN O[CD]INDOL-2(1H)-ONE FORMUL 5BN C17 H15 F1 N4 O1 RESIDUE 5BR 17 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET 5BR 17 HETNAM 5BR 1-BROMOPENTANE FORMUL 5BR C5 H11 Br1 RESIDUE 5BU 34 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H6 1 C6 END HET 5BU 34 HETNAM 5BU 5-BROMO-URIDINE-5'-MONOPHOSPHATE FORMUL 5BU C9 H12 Br1 N2 O9 P1 RESIDUE 5CA 48 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HG CONECT C 3 CA O N3S CONECT O 1 C CONECT N3S 3 C S H3S CONECT S 4 N3S O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 SG CONECT H3S 1 N3S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET 5CA 48 HETNAM 5CA 5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE FORMUL 5CA C13 H19 N7 O7 S2 RESIDUE 5CB 55 CONECT O1 2 C20 H1 CONECT CL2 1 C6 CONECT CL3 1 C17 CONECT C4 3 C5 C6 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 CL2 C4 C8 CONECT C7 3 C5 C9 S10 CONECT C8 3 C6 C9 H8 CONECT C9 3 C7 C8 C12 CONECT S10 2 C7 C11 CONECT C11 3 S10 C12 H11 CONECT C12 3 C9 C11 C13 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 O32 CONECT C16 4 C15 N18 H161 H162 CONECT C17 4 CL3 N18 C19 H117 CONECT N18 3 C16 C17 C20 CONECT C19 4 C17 N21 H19 H191 CONECT C20 4 O1 N18 C22 H220 CONECT N21 2 C19 C22 CONECT C22 3 C20 N21 N23 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C27 H251 H252 CONECT C26 3 C27 C28 H26 CONECT C27 3 C25 C26 N29 CONECT C28 3 C26 C30 H28 CONECT N29 2 C27 C31 CONECT C30 3 C28 C31 H30 CONECT C31 3 N29 C30 H31 CONECT O32 1 C15 CONECT H1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H117 1 C17 CONECT H19 1 C19 CONECT H191 1 C19 CONECT H220 1 C20 CONECT H23 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET 5CB 55 HETNAM 5CB N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OX HETNAM 2 5CB O-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAM HETNAM 3 5CB IDE FORMUL 5CB C22 H23 Cl2 N5 O2 S1 RESIDUE 5CD 31 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT O2' 2 C2' H2' CONECT C2' 4 O2' C3' C1' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' CL H5'1 H5'2 CONECT CL 1 C5' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 O2' CONECT HA 1 C2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' END HET 5CD 31 HETNAM 5CD 5'-CHLORO-5'-DEOXYADENOSINE FORMUL 5CD C10 H12 Cl1 N5 O3 RESIDUE 5CG 32 CONECT CL5' 1 C5' CONECT C5' 4 CL5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 5CG 32 HETNAM 5CG 5'-CHLORO-5'-DEOXY-GUANOSINE FORMUL 5CG C10 H12 Cl1 N5 O4 RESIDUE 5CL 12 CONECT C1 3 C2 C6 CL5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL4 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 CL2 CONECT C6 3 C1 C5 CL3 CONECT CL1 1 C4 CONECT CL2 1 C5 CONECT CL3 1 C6 CONECT CL4 1 C3 CONECT CL5 1 C1 CONECT H2 1 C2 END HET 5CL 12 HETNAM 5CL 1,2,3,4,5-PENTACHLOROBENZENE FORMUL 5CL C6 H1 Cl5 RESIDUE 5CM 37 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 5CM 37 HETNAM 5CM 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL 5CM C10 H16 N3 O7 P1 RESIDUE 5CN 46 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 4 C8 C11 H71 H72 CONECT C8 4 C7 N1 H81 H82 CONECT C9 4 C10 N1 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C7 C10 C12 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C4 O1 H131 H132 CONECT C14 3 C15 N2 O2 CONECT C15 3 C14 C16 O3 CONECT C16 3 C15 C17 H16 CONECT C19 2 C18 N3 CONECT C4 3 C3 C13 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N2 CONECT N1 3 C1 C8 C9 CONECT O1 2 C13 HO1 CONECT N2 3 C14 C6 HN2 CONECT O2 1 C14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 O3 CONECT O3 2 C15 C18 CONECT N3 1 C19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H17 1 C17 END HET 5CN 46 HETNAM 5CN 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-M HETNAM 2 5CN ETHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE FORMUL 5CN C19 H21 N3 O3 RESIDUE 5CS 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT C 3 CA O OXT CONECT O 1 C CONECT CI 4 NI CJ CF HI CONECT NI 3 CI HN1 HN2A CONECT CJ 3 CI OJ1 OJ2 CONECT OJ1 2 CJ HJ1 CONECT OJ2 1 CJ CONECT CF 4 CI OF CE HF CONECT OF 2 CF NX CONECT NX 3 OF CD HX CONECT CD 4 SG NX CE HD CONECT CE 4 CF CD HE3 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HI 1 CI CONECT HN1 1 NI CONECT HN2A 1 NI CONECT HJ1 1 OJ1 CONECT HF 1 CF CONECT HX 1 NX CONECT HD 1 CD CONECT HE3 1 CE CONECT HE2 1 CE CONECT HXT 1 OXT END HET 5CS 32 HETNAM 5CS 2-AMINO-3-(CYSTEIN-S-YL)-ISOXAZOLIDIN-5-YL-ACETIC ACID FORMUL 5CS C8 H15 N3 O5 S1 RESIDUE 5DE 36 CONECT O19 1 C15 CONECT C15 3 O19 O16 C7 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C7 3 C15 C8 C5 CONECT C8 3 C7 N10 C9 CONECT N10 2 C8 N4 CONECT C9 4 C8 H91 H92 H93 CONECT C5 3 C7 C6 N4 CONECT C6 4 C5 H61 H62 H63 CONECT N4 3 N10 C5 C3 CONECT C3 3 N4 C2 C11 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C13 H1 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 N14 CONECT N14 3 C13 H141 H142 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 END HET 5DE 36 HETNAM 5DE 1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC HETNAM 2 5DE ACID ETHYL ESTER FORMUL 5DE C14 H17 N3 O2 RESIDUE 5DS 25 CONECT C1 4 N1 H11 H12 H13 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H21 H22 H23 CONECT C3 3 N1 S1 N2 CONECT S1 2 C3 C4 CONECT N2 2 C3 N3 CONECT N3 2 N2 C4 CONECT C4 3 S1 N3 C5 CONECT C5 4 C4 N4 S2 H5 CONECT N4 3 C5 HN41 HN42 CONECT S2 4 C5 O2 O3 N5 CONECT O2 1 S2 CONECT O3 1 S2 CONECT N5 3 S2 HN51 HN52 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET 5DS 25 HETNAM 5DS (R)-1-AMINO-1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL] HETNAM 2 5DS METHANESULFONAMIDE FORMUL 5DS C5 H11 N5 O2 S2 RESIDUE 5EA 50 CONECT I1 1 C23 CONECT C23 3 I1 C21 C19 CONECT C21 3 C23 C16 H21 CONECT C16 3 C21 C10 H16 CONECT C19 3 C23 C15 H19 CONECT C15 3 C19 F20 C10 CONECT F20 1 C15 CONECT C10 3 C16 C15 N5 CONECT N5 3 C10 C2 HN5 CONECT C2 3 N5 C6 C1 CONECT C6 3 C2 F1 C11 CONECT F1 1 C6 CONECT C11 3 C6 F17 C9 CONECT F17 1 C11 CONECT C9 3 C11 C4 H9 CONECT C4 3 C9 C1 H4 CONECT C1 3 C2 C4 C3 CONECT C3 3 C1 O7 N8 CONECT O7 2 C3 C13 CONECT C13 3 O7 N14 N18 CONECT N14 2 C13 N8 CONECT N8 2 C3 N14 CONECT N18 3 C13 C22 H18 CONECT C22 4 N18 C24 H221 H222 CONECT C24 4 C22 N26 H241 H242 CONECT N26 3 C24 C27 C28 CONECT C27 4 N26 C29 H271 H272 CONECT C29 4 C27 O31 H291 H292 CONECT O31 2 C29 C30 CONECT C30 4 O31 C28 H301 H302 CONECT C28 4 N26 C30 H281 H282 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H18 1 N18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 END HET 5EA 50 HETNAM 5EA 5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL} HETNAM 2 5EA -N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE FORMUL 5EA C20 H19 F3 I1 N5 O2 RESIDUE 5EE 35 CONECT S19 4 O20 O21 N22 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 N1 H22 CONECT C24 3 S19 S3 C30 CONECT S3 2 C24 C27 CONECT C27 3 S3 C29 H27 CONECT C29 3 C27 C30 H29 CONECT C30 3 C24 C29 H30 CONECT C1 4 C2 C14 H11 H12 CONECT C2 3 C1 C4 C3 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C8 C3 CL2 CONECT C8 3 C5 C6 CL1 CONECT CL1 1 C8 CONECT N1 3 N22 C9 C7 CONECT C9 3 N1 S1 S2 CONECT C14 4 C1 C7 S1 H14 CONECT C7 3 N1 C14 O1 CONECT C3 3 C2 C6 H3 CONECT S1 2 C9 C14 CONECT S2 1 C9 CONECT O1 1 C7 CONECT CL2 1 C6 CONECT H22 1 N22 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H3 1 C3 END HET 5EE 35 HETNAM 5EE 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMI HETNAM 2 5EE NO)-4-OXO-2-THIONOTHIAZOLIDINE FORMUL 5EE C14 H10 Cl2 N2 O3 S4 RESIDUE 5F1 30 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HA CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' F19 H5'1 H5'2 CONECT F19 1 C5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET 5F1 30 HETNAM 5F1 5'-FLUORO-2',5'-DIDEOXYADENOSINE FORMUL 5F1 C10 H12 F1 N5 O2 RESIDUE 5FA 57 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5' 2 C5' PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N9 O4' C2' H1' CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O1G O3G CONECT O2G 1 PG CONECT O1G 2 PG H1G CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD H2D CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E O3E CONECT O1E 1 PE CONECT O2E 2 PE H2E CONECT O3E 2 PE H3E CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H2D 1 O2D CONECT H2E 1 O2E CONECT H3E 1 O3E END HET 5FA 57 HETNAM 5FA ADENOSINE-5'-PENTAPHOSPHATE FORMUL 5FA C10 H18 N5 O19 P5 RESIDUE 5FC 36 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 C5A CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT C5A 3 C5 O5A H5A CONECT O5A 1 C5A CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5A 1 C5A CONECT HOP3 1 OP3 END HET 5FC 36 HETSYN 5FC 2'-DEOXY-5-FORMYLCYTIDINE-5'-MONOPHOSPHATE HETNAM 5FC 5-FORMYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL 5FC C10 H14 N3 O8 P1 RESIDUE 5FD 33 CONECT O2' 2 C2' HO2 CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3'' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' F19 H5'1 H5'2 CONECT F19 1 C5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 4 N7 C4 C6 H55 CONECT C4 4 N9 C5 N3 H44 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 N6 CONECT N6 2 C6 HN2 CONECT HO2 1 O2' CONECT H2' 1 C2' CONECT H3'' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT HC8 1 C8 CONECT H55 1 C5 CONECT H44 1 C4 CONECT HC2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N6 END HET 5FD 33 HETNAM 5FD 5'-FLUORO-5'-DEOXYADENOSINE FORMUL 5FD C10 H14 F1 N5 O3 RESIDUE 5FE 96 CONECT F6 1 C25 CONECT C25 4 F6 F4 F5 C4 CONECT F4 1 C25 CONECT F5 1 C25 CONECT C4 4 C25 C3 N5 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 CA CONECT CA 4 O1 HA1 HA2 HA3 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 C29 N8 H7 CONECT C29 4 C7 H291 H292 H293 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 H1 CONECT C12 4 C11 C13 N14 H12 CONECT C13 4 C12 F3 F2 F1 CONECT F3 1 C13 CONECT F2 1 C13 CONECT F1 1 C13 CONECT N14 3 C12 C15 H14 CONECT C15 3 N14 O15 C16 CONECT O15 1 C15 CONECT C16 4 C15 C33 N17 H16 CONECT C33 4 C16 C35 C34 H33 CONECT C35 4 C33 H351 H352 H353 CONECT C34 4 C33 H341 H342 H343 CONECT N17 3 C16 C18 H17 CONECT C18 3 N17 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 C36 N20 H19 CONECT C36 4 C19 C38 C37 H36 CONECT C38 4 C36 H381 H382 H383 CONECT C37 4 C36 H371 H372 H373 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C39 C24 H23 CONECT C39 4 C23 H391 H392 H393 CONECT C24 4 C23 H241 H242 H243 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H20 1 N20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET 5FE 96 HETNAM 5FE 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDRO HETNAM 2 5FE XY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BU HETNAM 3 5FE TYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMIN HETNAM 4 5FE O]-PENTANOIC ACID METHYL ESTER FORMUL 5FE C29 H47 F6 N5 O9 RESIDUE 5FP 93 CONECT F6 1 C25 CONECT C25 4 F6 F4 F5 C4 CONECT F4 1 C25 CONECT F5 1 C25 CONECT C4 4 C25 C3 N5 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 C29 N8 H7 CONECT C29 4 C7 H291 H292 H293 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 H1 CONECT C12 4 C11 C13 N14 H12 CONECT C13 4 C12 F3 F2 F1 CONECT F3 1 C13 CONECT F2 1 C13 CONECT F1 1 C13 CONECT N14 3 C12 C15 H14 CONECT C15 3 N14 O15 C16 CONECT O15 1 C15 CONECT C16 4 C15 C33 N17 H16 CONECT C33 4 C16 C35 C34 H33 CONECT C35 4 C33 H351 H352 H353 CONECT C34 4 C33 H341 H342 H343 CONECT N17 3 C16 C18 H17 CONECT C18 3 N17 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 C36 N20 H19 CONECT C36 4 C19 C38 C37 H36 CONECT C38 4 C36 H381 H382 H383 CONECT C37 4 C36 H371 H372 H373 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C39 C24 H23 CONECT C39 4 C23 H391 H392 H393 CONECT C24 4 C23 H241 H242 H243 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H20 1 N20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET 5FP 93 HETNAM 5FP 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDRO HETNAM 2 5FP XY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BU HETNAM 3 5FP TYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMIN HETNAM 4 5FP O]-PENTANOIC ACID FORMUL 5FP C28 H45 F6 N5 O9 RESIDUE 5FU 34 CONECT F5 1 C5 CONECT C5 3 F5 C4 C6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3T CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO'2 1 O2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H6 1 C6 CONECT H3 1 N3 END HET 5FU 34 HETNAM 5FU 5-FLUORO-URIDINE-5'-MONOPHOSPHATE FORMUL 5FU C9 H12 F1 N2 O9 P1 RESIDUE 5GP 38 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 5GP 38 HETNAM 5GP GUANOSINE-5'-MONOPHOSPHATE FORMUL 5GP C10 H14 N5 O8 P1 RESIDUE 5H 38 CONECT S19 4 O20 O21 N22 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 N1 H22 CONECT C24 3 S19 C25 C30 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C30 H29 CONECT C30 3 C24 C29 H30 CONECT C1 4 C2 C14 H11 H12 CONECT C2 3 C1 C4 C3 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C8 C3 H6 CONECT C8 3 C5 C6 BR1 CONECT BR1 1 C8 CONECT N1 3 N22 C9 C7 CONECT C9 3 N1 S1 S2 CONECT C14 4 C1 C7 S1 H14 CONECT C7 3 N1 C14 O1 CONECT C3 3 C2 C6 H3 CONECT S1 2 C9 C14 CONECT S2 1 C9 CONECT O1 1 C7 CONECT H22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H3 1 C3 END HET 5H 38 HETNAM 5H 5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO HETNAM 2 5H -2-THIONOTHIAZOLIDINE FORMUL 5H C16 H13 Br1 N2 O3 S3 RESIDUE 5HA 79 CONECT C1 4 C2 C3 H11 H12A CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C1 C2 H31A H32A CONECT N1 3 C2 C4 HN1 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C5 N2 C8 H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 O2 C9 CONECT O2 1 C7 CONECT O3 2 C5 HO3 CONECT C8 4 C6 C29 H81 H82 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N3 CONECT C14 3 C9 C13 H14 CONECT C15 3 C11 O4 N4 CONECT N3 3 C13 C16 S1 CONECT O4 1 C15 CONECT C16 4 N3 H161 H162 H163 CONECT S1 4 N3 C23 O5 O6 CONECT C23 4 S1 H231 H232 H233 CONECT O5 1 S1 CONECT O6 1 S1 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C8 C24 C28 CONECT N4 3 C15 C17 HN4 CONECT C17 4 N4 C18 C30 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C30 3 C17 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN4 1 N4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 5HA 79 HETNAM 5HA N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPY HETNAM 2 5HA L]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETH HETNAM 3 5HA YL]ISOPHTHALAMIDE FORMUL 5HA C31 H38 N4 O5 S1 RESIDUE 5HG 30 CONECT O36 1 P30 CONECT P30 4 O36 O32 O34 C28 CONECT O32 2 P30 HO32 CONECT O34 2 P30 HO34 CONECT C28 4 P30 O26 H281 H282 CONECT O26 2 C28 C24 CONECT C24 4 O26 C22 H241 H242 CONECT C22 4 C24 N17 H221 H222 CONECT N17 3 C22 C15 C3 CONECT C15 3 N17 N13 H15 CONECT N13 2 C15 C2 CONECT C2 3 N13 C3 C1 CONECT C3 3 N17 C2 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 H5 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 N20 CONECT N20 3 C1 H201 H202 CONECT HO32 1 O32 CONECT HO34 1 O34 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H201 1 N20 CONECT H202 1 N20 END HET 5HG 30 HETNAM 5HG {[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC ACI HETNAM 2 5HG D FORMUL 5HG C8 H12 N5 O4 P1 RESIDUE 5HP 16 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 N CG OD CONECT OD 1 CD CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT END HET 5HP 16 HETNAM 5HP PYROGLUTAMIC ACID FORMUL 5HP C5 H7 N1 O3 RESIDUE 5HT 34 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5M O5 C6 CONECT C5M 4 C5 H71 H72 H73 CONECT O5 2 C5 HO5 CONECT C6 4 N1 C5 H61 H62 CONECT HO5' 1 O5' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 5HT 34 HETNAM 5HT 5-HYDROXY-THYMIDINE FORMUL 5HT C10 H16 N2 O6 RESIDUE 5HU 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HO2P CONECT OP3 2 P HO3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' HC4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HC3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 HC1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O5B H5A1 H5A2 CONECT C6 3 N1 C5 HC6 CONECT O5B 2 C5A HO5B CONECT HO2P 1 OP2 CONECT HO3P 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HC4' 1 C4' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HC1' 1 C1' CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HC6 1 C6 CONECT HO5B 1 O5B END HET 5HU 37 HETNAM 5HU 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE FORMUL 5HU C10 H15 N2 O9 P1 RESIDUE 5I5 32 CONECT N1 2 C1 C4 CONECT C1 3 N1 C2 N4 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N2 N3 CONECT N2 2 C3 C4 CONECT C4 3 N1 N2 H4 CONECT C5 3 C2 C6 I CONECT C6 3 C5 N3 H6 CONECT N3 3 C3 C6 C9 CONECT I 1 C5 CONECT N4 3 C1 HN41 HN42 CONECT C7 4 C8 C10 O2 H7 CONECT C8 4 C7 C9 O1 H8 CONECT C9 4 N3 C8 O3 H9 CONECT O3 2 C9 C10 CONECT C10 4 C7 O3 C11 H10 CONECT O2 2 C7 HO2 CONECT O1 2 C8 HO1 CONECT C11 4 C10 H111 H112 H113 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 5I5 32 HETSYN 5I5 5'-DEOXY-5-IODOTUBERCIDIN; (2R,3R,4S,5R)-2-(4-AMINO-5-I HETSYN 2 5I5 ODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(METHYL)TETRAHYD HETSYN 3 5I5 ROFURAN-3,4-DIOL HETNAM 5I5 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3- HETNAM 2 5I5 D]PYRIMIDIN-4-AMINE FORMUL 5I5 C11 H13 I1 N4 O3 RESIDUE 5IC 35 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 I C4 CONECT I 1 C5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP3 OP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET 5IC 35 HETNAM 5IC 5-IODO-CYTIDINE-5'-MONOPHOSPHATE FORMUL 5IC C9 H13 I1 N3 O8 P1 RESIDUE 5ID 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H8 CONECT C7 3 C8 C5 IAE CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 H6N1 H6N2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT IAE 1 C7 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' END HET 5ID 33 HETSYN 5ID 5-IODOTUBERCIDIN HETNAM 5ID (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMI HETNAM 2 5ID DIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL FORMUL 5ID C11 H13 I1 N4 O4 RESIDUE 5IG 55 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C6 4 C3 C5 H61 H62 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT O3 2 C9 C14 CONECT C14 4 O3 C15 C21 C20 CONECT C15 3 C14 N5 O4 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT C21 4 C14 H211 H212 H213 CONECT C20 4 C14 H201 H202 H203 CONECT O4 1 C15 CONECT C5 4 C6 H51 H52 H53 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET 5IG 55 HETNAM 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPY HETNAM 2 5IG L)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE FORMUL 5IG C20 H27 N5 O3 RESIDUE 5IN 73 CONECT C1 4 O2 C35 H11 H12A CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H31A H32 CONECT C4 4 C3 N5 C22 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 O21 CONECT C7 4 C6 N8 C19 H7 CONECT N8 3 C7 S9 HN8 CONECT S9 4 N8 C10 O17 O18 CONECT C10 4 S9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 1 S9 CONECT O18 1 S9 CONECT C19 4 C7 O20 H191 H192 CONECT O20 2 C19 H20 CONECT O21 1 C6 CONECT C22 3 C4 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 3 C29 N33 N34 CONECT N33 2 C32 H33 CONECT N34 3 C32 H341 H342 CONECT C35 3 C1 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 N33 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET 5IN 73 HETNAM 5IN N-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL] HETNAM 2 5IN BENZYL}-O-BENZYL-L-SERINAMIDE FORMUL 5IN C28 H33 N5 O6 S1 RESIDUE 5IP 49 CONECT O46 2 P6 HO46 CONECT P6 4 O46 O26 O36 O16 CONECT O26 2 P6 HO26 CONECT O36 1 P6 CONECT O16 2 P6 C6 CONECT C6 4 O16 C1 C5 H6 CONECT C1 4 C6 O11 C2 H1 CONECT O11 2 C1 P1 CONECT P1 4 O11 O41 O31 O21 CONECT O41 1 P1 CONECT O31 2 P1 HO31 CONECT O21 2 P1 HO21 CONECT C5 4 C6 O15 C4 H5 CONECT O15 2 C5 P5 CONECT P5 4 O15 O45 O35 O25 CONECT O45 1 P5 CONECT O35 2 P5 HO35 CONECT O25 2 P5 HO25 CONECT C4 4 C5 O14 C3 H4 CONECT O14 2 C4 HO14 CONECT C3 4 C4 O13 C2 H3 CONECT O13 2 C3 P3 CONECT P3 4 O13 O43 O33 O23 CONECT O43 1 P3 CONECT O33 2 P3 HO33 CONECT O23 2 P3 HO23 CONECT C2 4 C1 C3 O12 H2 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 2 P2 HO22 CONECT O32 1 P2 CONECT O42 2 P2 HO42 CONECT HO46 1 O46 CONECT HO26 1 O26 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HO31 1 O31 CONECT HO21 1 O21 CONECT H5 1 C5 CONECT HO35 1 O35 CONECT HO25 1 O25 CONECT H4 1 C4 CONECT HO14 1 O14 CONECT H3 1 C3 CONECT HO33 1 O33 CONECT HO23 1 O23 CONECT H2 1 C2 CONECT HO22 1 O22 CONECT HO42 1 O42 END HET 5IP 49 HETSYN 5IP D-MYO-INS(1,2,3,5,6)P5 HETNAM 5IP (1R,2R,3R,4R,5S,6S)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENT HETNAM 2 5IP AYL PENTAKIS[DIHYDROGEN (PHOSPHATE)] FORMUL 5IP C6 H17 O21 P5 RESIDUE 5IQ 19 CONECT CAB 3 CAF CAA CAE CONECT CAF 3 CAB CAK HAF CONECT CAK 3 CAF NAH HAK CONECT NAH 2 CAK CAD CONECT CAD 3 NAH CAA HAD CONECT CAA 3 CAB CAD CAC CONECT CAC 3 CAA CAG HAC CONECT CAG 3 CAC CAI HAG CONECT CAI 3 CAG CAE HAI CONECT CAE 3 CAB CAI NAJ CONECT NAJ 3 CAE HAJ1 HAJ2 CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ1 1 NAJ CONECT HAJ2 1 NAJ END HET 5IQ 19 HETSYN 5IQ 5-AMINOISOQUINOLINE HETNAM 5IQ ISOQUINOLIN-5-AMINE FORMUL 5IQ C9 H8 N2 RESIDUE 5IT 33 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 I5 C6 CONECT I5 1 C5 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 END HET 5IT 33 HETNAM 5IT 5-IODO-THYMIDINE-5'-PHOSPHATE FORMUL 5IT C9 H12 I1 N2 O8 P1 RESIDUE 5IU 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 I5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT I5 1 C5 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 5IU 33 HETNAM 5IU 5-IODO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL 5IU C9 H12 I1 N2 O8 P1 RESIDUE 5MB 18 CONECT N3 3 C2 C3A HN31 CONECT N1 2 C2 C7A CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H61 CONECT C7 3 C7A C6 H71 CONECT C8 4 C5 H81 H82 H83 CONECT HN31 1 N3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 5MB 18 HETNAM 5MB 5-METHYLBENZIMIDAZOLE FORMUL 5MB C8 H8 N2 RESIDUE 5MC 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 CM5 CONECT C6 3 N1 C5 H6 CONECT CM5 4 C5 HM51 HM52 HM53 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H6 1 C6 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 END HET 5MC 38 HETNAM 5MC 5-METHYLCYTIDINE-5'-MONOPHOSPHATE FORMUL 5MC C10 H16 N3 O8 P1 RESIDUE 5MD 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C1 C2' H1' CONECT C1 3 C1' C6 C2 CONECT C6 3 C1 N5 H6 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 N5 CONECT O4 1 C4 CONECT N5 3 C6 C4 C5 CONECT C5 4 N5 H51 H52 H53 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3'A CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H3' 1 C3' CONECT H3'A 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET 5MD 31 HETNAM 5MD 5-METHYL-2'-DEOXYPSEUDOURIDINE FORMUL 5MD C10 H14 N2 O5 RESIDUE 5MP 13 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 HC2 CONECT C3 3 C1 N6 HC3 CONECT C4 4 C1 HC41 HC42 HC43 CONECT C5 3 C2 N6 HC5 CONECT N6 3 C3 C5 HN6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC5 1 C5 CONECT HN6 1 N6 END HET 5MP 13 HETNAM 5MP 5-METHYLPYRROLE FORMUL 5MP C5 H7 N1 RESIDUE 5MR 69 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HNE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O NAA CONECT O 1 C CONECT NAA 3 C HAA1 HAA2 CONECT N 3 CA CBD HN CONECT CBD 3 N OAC CBL CONECT OAC 1 CBD CONECT CBL 4 CBD CAX CAV HBL CONECT CAX 4 CBL PBN HAX1 HAX2 CONECT PBN 4 CAX OAE OAD CBG CONECT OAE 2 PBN HOAE CONECT OAD 1 PBN CONECT CBG 3 PBN CAP CAQ CONECT CAP 3 CBG CAJ HAP CONECT CAJ 3 CAP CAG HAJ CONECT CAG 3 CAJ CAK HAG CONECT CAK 3 CAG CAQ HAK CONECT CAQ 3 CBG CAK HAQ CONECT CAV 4 CBL CBF HAV1 HAV2 CONECT CBF 3 CAV CAU OBB CONECT CAU 3 CBF CBH HAU CONECT OBB 2 CBF NAY CONECT NAY 2 OBB CBH CONECT CBH 3 CAU NAY CBE CONECT CBE 3 CBH CAN CAO CONECT CAN 3 CBE CAH HAN CONECT CAH 3 CAN CAF HAH CONECT CAF 3 CAH CAI HAF CONECT CAI 3 CAF CAO HAI CONECT CAO 3 CBE CAI HAO CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HNE1 1 NE1 CONECT HD1 1 CD1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HN 1 N CONECT HBL 1 CBL CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HOAE 1 OAE CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU 1 CAU CONECT HAN 1 CAN CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAO 1 CAO END HET 5MR 69 HETNAM 5MR NALPHA-{(2S)-3-[(S)-HYDROXY(PHENYL)PHOSPHORYL]-2-[(3-PH HETNAM 2 5MR ENYLISOXAZOL-5-YL)METHYL]PROPANOYL}-L-TRYPTOPHANAMIDE FORMUL 5MR C30 H29 N4 O5 P1 RESIDUE 5MU 37 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 5MU 37 HETNAM 5MU 5-METHYLURIDINE 5'-MONOPHOSPHATE FORMUL 5MU C10 H15 N2 O9 P1 RESIDUE 5NC 33 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1'1 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 N5 CONECT N4 3 C4 HN41 HN42 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1'1 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H6 1 C6 END HET 5NC 33 HETNAM 5NC 5-AZA-CYTIDINE-5'MONOPHOSPHATE FORMUL 5NC C8 H13 N4 O7 P1 RESIDUE 5NH 111 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT C16 3 C9 O17 N20 CONECT O17 1 C16 CONECT C18 3 O19 C21 N27 CONECT O19 1 C18 CONECT N20 3 C16 C21 C25 CONECT C21 4 C18 N20 C22 H21 CONECT C22 4 C21 C23 C26 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N20 C24 C26 H25 CONECT C26 4 C22 C25 H261 H262 CONECT N27 3 C18 C28 H27 CONECT C28 4 N27 C29 C34 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT O33 1 C34 CONECT C34 3 C28 O33 C40 CONECT O35 1 C40 CONECT N36 3 C37 C40 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 3 C37 O39 N41 CONECT O39 1 C38 CONECT C40 3 C34 O35 N36 CONECT N41 3 C38 C42 H41 CONECT C42 4 N41 C43 C49 H42 CONECT C43 3 C42 C44 C48 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT C49 3 C42 O50 N51 CONECT O50 1 C49 CONECT N51 3 C49 C52 C53 CONECT C52 4 N51 H521 H522 H523 CONECT C53 4 N51 H531 H532 H533 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 N41 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET 5NH 111 HETNAM 5NH 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(D HETNAM 2 5NH IMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMI HETNAM 3 5NH NO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[ HETNAM 4 5NH 2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE FORMUL 5NH C39 H58 N6 O8 RESIDUE 5NI 17 CONECT C6 3 C7 C5 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 N1 CONECT C9 3 C8 C4 C3 CONECT C4 3 C9 C5 H41 CONECT C5 3 C6 C4 N10 CONECT N1 3 C8 N2 HN11 CONECT N2 2 N1 C3 CONECT C3 3 C9 N2 H31 CONECT N10 3 C5 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H41 1 C4 CONECT HN11 1 N1 CONECT H31 1 C3 END HET 5NI 17 HETNAM 5NI 5-NITROINDAZOLE FORMUL 5NI C7 H5 N3 O2 RESIDUE 5OB 19 CONECT N3 3 C2 C3A H31N CONECT N1 2 C2 C7A CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 O10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C7A C6 H71 CONECT O10 2 C5 C11 CONECT C11 4 O10 H111 H112 H113 CONECT H31N 1 N3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 5OB 19 HETNAM 5OB 5-METHOXYBENZIMIDAZOLE FORMUL 5OB C8 H8 N2 O1 RESIDUE 5OP 55 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 O4 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 C13 H9 CONECT C10 4 C9 O1 C11 H10 CONECT O1 2 C10 HO1 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O2 C13 CONECT O2 1 C12 CONECT C13 4 C9 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O3 O5 CONECT O3 2 C20 HO3 CONECT O4 1 C6 CONECT O5 1 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO3 1 O3 END HET 5OP 55 HETSYN 5OP 15-OXO-PGE2 HETNAM 5OP (5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC AC HETNAM 2 5OP ID FORMUL 5OP C20 H30 O5 RESIDUE 5PA 39 CONECT C4 3 C4A C5 C3 CONECT C4A 4 C4 N H4A1 H4A2 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 H5A1 H5A2 CONECT C5 3 C4 C5A C6 CONECT N1 2 C6 C2 CONECT C6 3 C5 N1 H6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C4 C2 O3 CONECT O3 2 C3 HO3 CONECT N 3 C4A C8 HN CONECT C8 4 N C7 C9 C10 CONECT C7 3 C8 O7 O8 CONECT O7 1 C7 CONECT O8 2 C7 HO8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C8 C9 H101 H102 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT HN 1 N CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET 5PA 39 HETSYN 5PA N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-MONOP HETSYN 2 5PA HOSPHATE HETNAM 5PA N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y- HETNAM 2 5PA LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID FORMUL 5PA C12 H17 N2 O7 P1 RESIDUE 5PC 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT C5' 4 O5' C4' H5' H5'' CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 2 C5 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 H91 H92 H93 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 5PC 39 HETNAM 5PC 5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL 5PC C12 H16 N3 O7 P1 RESIDUE 5PH 64 CONECT O32 1 C16 CONECT C16 3 O32 N13 C19 CONECT N13 3 C16 C9 H13 CONECT C9 4 N13 C25 C35 H9 CONECT C25 4 C9 C26 H251 H252 CONECT C26 3 C25 O30 O28 CONECT O30 2 C26 H30 CONECT O28 1 C26 CONECT C35 3 C9 C36 O5 CONECT C36 4 C35 H361 H362 H363 CONECT O5 1 C35 CONECT C19 4 C16 C20 C4 H19 CONECT C20 3 C19 C22 C31 CONECT C22 3 C20 C24 H22 CONECT C24 3 C22 C34 H24 CONECT C34 3 C24 C33 H34 CONECT C33 3 C34 C31 H33 CONECT C31 3 C20 C33 H31 CONECT C4 4 C19 C1 H41 H42 CONECT C1 4 C4 C12 H11 H12 CONECT C12 4 C1 C8 H121 H122 CONECT C8 4 C12 N2 H81 H82 CONECT N2 3 C8 S7 HN2 CONECT S7 4 N2 O3 O6 C11 CONECT O3 1 S7 CONECT O6 1 S7 CONECT C11 3 S7 C21 C27 CONECT C21 3 C11 C23 H21 CONECT C23 3 C21 C29 C15 CONECT C29 3 C23 O17 O14 CONECT O17 2 C29 H17 CONECT O14 1 C29 CONECT C15 3 C23 O10 C18 CONECT O10 2 C15 H10 CONECT C18 3 C15 C27 H18 CONECT C27 3 C11 C18 H27 CONECT H13 1 N13 CONECT H9 1 C9 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 O30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H31 1 C31 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN2 1 N2 CONECT H21 1 C21 CONECT H17 1 O17 CONECT H10 1 O10 CONECT H18 1 C18 CONECT H27 1 C27 END HET 5PH 64 HETNAM 5PH 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-P HETNAM 2 5PH ENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID FORMUL 5PH C24 H28 N2 O9 S1 RESIDUE 5PI 82 CONECT C14 3 O1 N5 C5 CONECT O1 1 C14 CONECT N5 3 C14 C15 HN5 CONECT C15 4 N5 C18 C20 H15 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C2 H191 H192 CONECT C20 3 C15 O5 N6 CONECT O5 1 C20 CONECT N6 3 C20 C21 HN6 CONECT C21 4 N6 C25 H211 H212 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H17 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 3 C26 HN11 HN12 CONECT C2 3 C19 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN31 HN32 CONECT C1 4 C5 C28 H11 H12A CONECT N4 3 C5 S1 HN4 CONECT C5 4 C14 C1 N4 H5 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 H81 H82 H83 CONECT N2 2 C26 HN2 CONECT C13 3 C12 C6 H13 CONECT C12 3 C13 C3 H12 CONECT C3 3 C12 C4 N7 CONECT C4 3 C3 C27 C28 CONECT C27 3 C4 C6 H27 CONECT C6 3 C13 C27 O6 CONECT N7 3 C3 C29 HN7 CONECT C29 3 N7 C28 H29 CONECT C28 3 C1 C4 C29 CONECT O6 2 C6 C7 CONECT C7 4 O6 C10 H71 H72 CONECT C10 4 C7 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H27 1 C27 CONECT HN7 1 N7 CONECT H29 1 C29 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 5PI 82 HETSYN 5PI 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PR HETSYN 2 5PI OPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMID HETSYN 3 5PI OYL-BENZYLAMIDE) HETNAM 5PI N-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4-[AMINO HETNAM 2 5PI (IMINO)METHYL]BENZYL}-L-GLUTAMAMIDE FORMUL 5PI C29 H39 N7 O6 S1 RESIDUE 5PP 39 CONECT O17 2 C6 H17 CONECT C6 3 O17 C5 C1 CONECT C5 3 C6 O7 C4 CONECT O7 2 C5 C8 CONECT C8 3 O7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C14 CONECT C1 3 C6 C2 H1 CONECT C14 4 C2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H17 1 O17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 5PP 39 HETNAM 5PP 5-PENTYL-2-PHENOXYPHENOL FORMUL 5PP C17 H20 O2 RESIDUE 5PV 27 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O1 O2 CONECT O1 2 C11 HO1 CONECT O2 1 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO1 1 O1 END HET 5PV 27 HETNAM 5PV 5-PHENYLVALERIC ACID FORMUL 5PV C11 H14 O2 RESIDUE 5PY 35 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 5PY 35 HETNAM 5PY 1-(2'-DEOXY-5'-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSY HETNAM 2 5PY L)-5-METHYLPYRIMIDIN-2(1H)-ONE FORMUL 5PY C10 H15 N2 O7 P1 RESIDUE 5QC 70 CONECT F 1 C10 CONECT F1 1 C10 CONECT F2 1 C10 CONECT O3 2 N C CONECT O1 1 C13 CONECT N 2 O3 C2 CONECT N1 3 C2 HN11 HN12 CONECT N2 3 N3 C5 C9 CONECT N3 2 N2 C7 CONECT N4 3 C13 C14 C29 CONECT C 3 O3 C1 C3 CONECT C1 3 C C2 C6 CONECT C2 3 N N1 C1 CONECT C3 3 C C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 N3 C8 C10 CONECT C8 3 C7 C9 C31 CONECT C9 3 N2 C8 C13 CONECT C10 4 F F1 F2 C7 CONECT C13 3 O1 N4 C9 CONECT C14 3 N4 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C24 3 C17 C25 C12 CONECT C25 3 C24 C11 C22 CONECT C11 4 C25 N7 H111 H112 CONECT N7 3 C11 C20 C23 CONECT C20 4 N7 C28 H201 H202 CONECT C23 4 N7 C27 H231 H232 CONECT C12 3 C24 C21 H12 CONECT C21 3 C12 C26 H21 CONECT C22 3 C25 C26 H22 CONECT C26 3 C21 C22 H26 CONECT C27 4 C23 C28 O2 H27 CONECT C28 4 C20 C27 H281 H282 CONECT O2 2 C27 HO2 CONECT C29 4 N4 C31 H291 H292 CONECT C31 4 C8 C29 H311 H312 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO2 1 O2 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 END HET 5QC 70 HETNAM 5QC 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROX HETNAM 2 5QC YPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETH HETNAM 3 5QC YL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE FORMUL 5QC C31 H27 F3 N6 O3 RESIDUE 5RM 36 CONECT O19 1 C4 CONECT C4 3 O19 O5 N3 CONECT O5 2 C4 C1 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H2 CONECT C1 4 O5 C2 C18 C6 CONECT C18 4 C1 H181 H182 H183 CONECT C6 3 C1 C7 C17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O10 C12 CONECT O10 2 C9 C11 CONECT C11 4 O10 H111 H112 H113 CONECT C12 3 C9 C17 O13 CONECT C17 3 C6 C12 H17 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H17 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET 5RM 36 HETSYN 5RM (R)-MESOPRAM HETNAM 5RM (5R)-5-(4-METHOXY-3-PROPOXYPHENYL)-5-METHYL-1,3-OXAZOL- HETNAM 2 5RM 2(5H)-ONE FORMUL 5RM C14 H17 N1 O4 RESIDUE 5RP 25 CONECT C2 4 C3 O1 H21 H22 CONECT C3 3 C2 C5 O4 CONECT C5 4 C3 O13 C6 H5 CONECT O13 2 C5 H13 CONECT C6 4 C5 O14 C7 H6 CONECT O14 2 C6 H14 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 P9 CONECT P9 4 O8 O12 O11 O10 CONECT O12 1 P9 CONECT O11 2 P9 H11 CONECT O10 2 P9 H10 CONECT O4 1 C3 CONECT O1 2 C2 HO1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H13 1 O13 CONECT H6 1 C6 CONECT H14 1 O14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 O11 CONECT H10 1 O10 CONECT HO1 1 O1 END HET 5RP 25 HETNAM 5RP RIBULOSE-5-PHOSPHATE FORMUL 5RP C5 H11 O8 P1 RESIDUE 5SA 108 CONECT CR1 4 CR2 OR1 OR5 HR1 CONECT CR2 4 CR1 CR3 OR2 HR2 CONECT CR3 4 CR2 CR4 OR3 HR3 CONECT CR4 4 CR3 CR5 OR4 HR4 CONECT CR5 4 CR4 CR6 OR5 HR5 CONECT CR6 4 CR5 OR6 HR61 HR62 CONECT OR1 2 CR1 H6 CONECT OR2 2 CR2 H5 CONECT OR3 2 CR3 H4 CONECT OR4 2 CR4 CV1 CONECT OR5 2 CR1 CR5 CONECT OR6 2 CR6 HR6 CONECT CV1 4 OR4 CV2 OV5 HV1 CONECT CV2 4 CV1 CV3 OV2 HV2 CONECT CV3 4 CV2 CV4 OV3 HV3 CONECT CV4 4 CV3 CV5 NV4 H1 CONECT CV5 4 CV4 CV6 OV5 HV5 CONECT CV6 4 CV5 HV61 HV62 HV63 CONECT OV2 2 CV2 H3 CONECT OV3 2 CV3 H2 CONECT NV4 3 CV4 CY1 HV4 CONECT OV5 2 CV1 CV5 CONECT CQ1 4 CQ2 OQ5 OY4 HQ1 CONECT CQ2 4 CQ1 CQ3 OQ2 HQ2 CONECT CQ3 4 CQ2 CQ4 OQ3 HQ3 CONECT CQ4 4 CQ3 CQ5 OQ4 HQ4 CONECT CQ5 4 CQ4 CQ6 OQ5 HQ5 CONECT CQ6 4 CQ5 OQ6 HQ61 HQ62 CONECT OQ2 2 CQ2 H13 CONECT OQ3 2 CQ3 H12 CONECT OQ4 2 CQ4 CW1 CONECT OQ5 2 CQ1 CQ5 CONECT OQ6 2 CQ6 HQ6 CONECT CW1 4 OQ4 CW2 OW5 HW1 CONECT CW2 4 CW1 CW3 OW2 HW2 CONECT CW3 4 CW2 CW4 OW3 HW3 CONECT CW4 4 CW3 CW5 OW4 HW4 CONECT CW5 4 CW4 CW6 OW5 HW5 CONECT CW6 4 CW5 OW6 HW61 HW62 CONECT OW2 2 CW2 H11 CONECT OW3 2 CW3 H10 CONECT OW4 2 CW4 H9 CONECT OW5 2 CW1 CW5 CONECT OW6 2 CW6 HW6 CONECT CY1 4 NV4 CY2 CY6 HY1 CONECT CY2 4 CY1 OY2 CY3 HY2 CONECT OY2 2 CY2 H7 CONECT CY3 4 CY2 OY3 CY4 HY3 CONECT OY3 2 CY3 H8 CONECT CY4 4 CY3 OY4 CY5 HY4 CONECT OY4 2 CQ1 CY4 CONECT CY5 3 CY4 CY6 CY7 CONECT CY6 3 CY1 CY5 HY6 CONECT CY7 4 CY5 OY7 HY71 HY72 CONECT OY7 2 CY7 HY7 CONECT HR1 1 CR1 CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR4 1 CR4 CONECT HR5 1 CR5 CONECT HR61 1 CR6 CONECT HR62 1 CR6 CONECT H6 1 OR1 CONECT H5 1 OR2 CONECT H4 1 OR3 CONECT HR6 1 OR6 CONECT HV1 1 CV1 CONECT HV2 1 CV2 CONECT HV3 1 CV3 CONECT H1 1 CV4 CONECT HV5 1 CV5 CONECT HV61 1 CV6 CONECT HV62 1 CV6 CONECT HV63 1 CV6 CONECT H3 1 OV2 CONECT H2 1 OV3 CONECT HV4 1 NV4 CONECT HQ1 1 CQ1 CONECT HQ2 1 CQ2 CONECT HQ3 1 CQ3 CONECT HQ4 1 CQ4 CONECT HQ5 1 CQ5 CONECT HQ61 1 CQ6 CONECT HQ62 1 CQ6 CONECT H13 1 OQ2 CONECT H12 1 OQ3 CONECT HQ6 1 OQ6 CONECT HW1 1 CW1 CONECT HW2 1 CW2 CONECT HW3 1 CW3 CONECT HW4 1 CW4 CONECT HW5 1 CW5 CONECT HW61 1 CW6 CONECT HW62 1 CW6 CONECT H11 1 OW2 CONECT H10 1 OW3 CONECT H9 1 OW4 CONECT HW6 1 OW6 CONECT HY1 1 CY1 CONECT HY2 1 CY2 CONECT H7 1 OY2 CONECT HY3 1 CY3 CONECT H8 1 OY3 CONECT HY4 1 CY4 CONECT HY6 1 CY6 CONECT HY71 1 CY7 CONECT HY72 1 CY7 CONECT HY7 1 OY7 END HET 5SA 108 HETSYN 5SA 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANO HETSYN 2 5SA SYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3- HETSYN 3 5SA (HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HE HETSYN 4 5SA XOPYRANOSYL)-ALPHA-D-ARABINO-HEXOPYRANOSE HETNAM 5SA ACARBOSE DERIVED PENTASACCHARIDE FORMUL 5SA C31 H53 N1 O23 RESIDUE 5SD 49 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 5SD 49 HETNAM 5SD 5ALPHA-ANDROSTAN-3,17-DIONE FORMUL 5SD C19 H28 O2 RESIDUE 5TN 62 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAP 4 CAA CAQ HAP1 HAP2 CONECT CAQ 4 CAP OAT HAQ1 HAQ2 CONECT OAT 2 CAQ CAX CONECT CAX 3 OAT CAN CAZ CONECT CAN 3 CAX CBA HAN CONECT CBA 3 CAN CBC CBB CONECT CBC 4 CBA CAB CAC CAR CONECT CAB 4 CBC HAB1 HAB2 HAB3 CONECT CAC 4 CBC HAC1 HAC2 HAC3 CONECT CAR 4 CBC CAS HAR1 HAR2 CONECT CAS 4 CAR CBD HAS1 HAS2 CONECT CBD 4 CAS CAD CAE CBB CONECT CAD 4 CBD HAD1 HAD2 HAD3 CONECT CAE 4 CBD HAE1 HAE2 HAE3 CONECT CBB 3 CBA CBD CAO CONECT CAO 3 CBB CAZ HAO CONECT CAZ 3 CAX CAO CAY CONECT CAY 3 CAZ CAM CAW CONECT CAM 3 CAY CAV HAM CONECT CAW 3 CAY OAH CAL CONECT OAH 2 CAW HAH CONECT CAL 3 CAW CAK HAL CONECT CAK 3 CAL CAV HAK CONECT CAV 3 CAM CAK CAJ CONECT CAJ 3 CAV CAI HAJ CONECT CAI 3 CAJ CAU HAI CONECT CAU 3 CAI OAG OAF CONECT OAG 2 CAU HAG CONECT OAF 1 CAU CONECT HAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAH 1 OAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE END HET 5TN 62 HETNAM 5TN (2E)-3-[4-HYDROXY-3-(5,5,8,8-TETRAMETHYL-3-PROPOXY-5,6, HETNAM 2 5TN 7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID FORMUL 5TN C26 H32 O4 RESIDUE 5UD 29 CONECT F5 1 C5 CONECT C5 3 F5 C4 C6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET 5UD 29 HETNAM 5UD 5-FLUOROURIDINE FORMUL 5UD C9 H11 F1 N2 O6 RESIDUE 5X 45 CONECT S19 4 O20 O21 N22 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 N1 H22 CONECT C24 3 S19 C25 C30 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C30 H29 CONECT C30 3 C24 C29 H30 CONECT C1 4 C2 C14 H11A H12 CONECT C2 3 C1 C3 C4 CONECT N1 3 N22 C9 C7 CONECT C9 3 N1 S1 S2 CONECT C14 4 C1 C7 S1 H14 CONECT C7 3 N1 C14 O1 CONECT S1 2 C9 C14 CONECT S2 1 C9 CONECT O1 1 C7 CONECT C3 3 C2 C5 H3 CONECT C4 4 C2 H41 H42 H43 CONECT C5 3 C3 C6 C8 CONECT C6 3 C5 C11 H6 CONECT C8 3 C5 C10 H8 CONECT C10 3 C8 C13 H10 CONECT C11 3 C6 C13 H11 CONECT C13 3 C10 C11 H13 CONECT H22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 END HET 5X 45 HETNAM 5X 5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)- HETNAM 2 5X 4-OXO-2-THIONOTHIAZOLIDINE FORMUL 5X C19 H18 N2 O3 S3 RESIDUE 5YL 53 CONECT O3P 2 P HOP3 CONECT P 4 O3P O1P O2P C17 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT C17 4 P C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C5 H131 H132 CONECT C5 3 C13 C4 C6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O9 C10 H91 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H101 CONECT O10 2 C10 H10O CONECT C11 4 C10 O11 C12 H111 CONECT O11 2 C11 H11O CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 H12O CONECT HOP3 1 O3P CONECT HOP2 1 O2P CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT HO9 1 O9 CONECT H101 1 C10 CONECT H10O 1 O10 CONECT H111 1 C11 CONECT H11O 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H12O 1 O12 END HET 5YL 53 HETNAM 5YL 5-(6-D-RIBITYLAMINO-2,4(1H,3H)PYRIMIDINEDIONE-5-YL) PEN HETNAM 2 5YL TYL-1-PHOSPHONIC ACID FORMUL 5YL C14 H26 N3 O9 P1 RESIDUE 5Z5 39 CONECT C17 4 N3 H171 H172 H173 CONECT N3 3 C17 C16 H3 CONECT C16 3 N3 O2 C12 CONECT O2 1 C16 CONECT C12 3 C16 C11 C13 CONECT C11 3 C12 C14 C10 CONECT C14 4 C11 H141 H142 H143 CONECT C13 3 C12 C15 N2 CONECT C15 4 C13 H151 H152 H153 CONECT N2 3 C13 C10 H2 CONECT C10 3 C11 N2 C9 CONECT C9 3 C10 C7 H9 CONECT C7 3 C9 C5 C8 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C6 HB CONECT C6 3 C5 C3 N1 CONECT N1 3 C6 C8 H1 CONECT C8 3 C7 N1 O1 CONECT O1 1 C8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H3 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H2 1 N2 CONECT H9 1 C9 CONECT H4 1 C4 CONECT HA 1 C2 CONECT HB 1 C3 CONECT H1 1 N1 END HET 5Z5 39 HETNAM 5Z5 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)M HETNAM 2 5Z5 ETHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3 HETNAM 3 5Z5 -CARBOXAMIDE FORMUL 5Z5 C17 H16 Cl1 N3 O2 RESIDUE 5ZA 46 CONECT C25 4 C23 H251 H252 H253 CONECT C23 4 C25 O24 C22 H23 CONECT O24 2 C23 H24 CONECT C22 4 C23 N26 C14 H22 CONECT N26 3 C22 H261 H262 CONECT C14 3 C22 N13 N15 CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 C16 CONECT C11 3 C12 C7 H11 CONECT C7 3 C11 C8 C1 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N10 C1 CONECT N10 3 C2 H101 H102 CONECT C1 3 C7 C6 C2 CONECT C16 3 C12 O17 N15 CONECT O17 1 C16 CONECT N15 3 C14 C16 C18 CONECT C18 4 N15 C19 H181 H182 CONECT C19 4 C18 O21 H191 H192 CONECT O21 2 C19 H21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H22 1 C22 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H11 1 C11 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 O21 END HET 5ZA 46 HETNAM 5ZA (5Z)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-5-[(4-AMINO-1H HETNAM 2 5ZA -INDOL-3-YL)METHYLENE]-3-(2-HYDROXYETHYL)-3,5-DIHYDRO-4 HETNAM 3 5ZA H-IMIDAZOL-4-ONE FORMUL 5ZA C17 H21 N5 O3 RESIDUE 600 100 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C52 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 C32 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C68 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 N31 C32 C35 CONECT N31 3 C30 C43 N47 CONECT C32 4 C21 C30 H321 H322 CONECT C35 4 C11 C30 H351 H352 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N46 CONECT C43 3 N31 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT N46 2 C42 N47 CONECT N47 2 N31 N46 CONECT C52 4 C14 F53 F54 P55 CONECT F53 1 C52 CONECT F54 1 C52 CONECT P55 4 C52 O56 O57 O58 CONECT O56 2 P55 H56 CONECT O57 2 P55 H57 CONECT O58 1 P55 CONECT C61 3 C64 C68 H61 CONECT C62 3 C63 C67 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C61 C63 C65 CONECT C65 3 C64 N66 C70 CONECT N66 2 C65 C67 CONECT C67 3 C62 N66 C71 CONECT C68 3 C24 C61 C69 CONECT C69 3 C68 C70 H69 CONECT C70 3 C65 C69 P79 CONECT P79 4 C70 O80 O81 O82 CONECT O80 2 P79 H80 CONECT O81 2 P79 H81 CONECT O82 1 P79 CONECT C76 4 O77 H761 H762 H763 CONECT O77 2 C76 C71 CONECT C71 4 C67 O77 C72 H71 CONECT C72 4 C71 C73 H721 H722 CONECT C73 4 C72 C74 C75 H73 CONECT C74 4 C73 H741 H742 H743 CONECT C75 4 C73 H751 H752 H753 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H56 1 O56 CONECT H57 1 O57 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H69 1 C69 CONECT H80 1 O80 CONECT H81 1 O81 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H71 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H73 1 C73 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H743 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 END HET 600 100 HETNAM 600 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUOR HETNAM 2 600 O(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1 HETNAM 3 600 S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID FORMUL 600 C43 H42 F2 N4 O7 P2 RESIDUE 607 53 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31B CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 1 CWX CONECT C6X 4 CVX C7X H42A H42B CONECT C7X 3 C6X O8X O9X CONECT O8X 1 C7X CONECT O9X 1 C7X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B N2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N2B 3 C2B HN2A HN2B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31B 1 CVX CONECT H42A 1 C6X CONECT H42B 1 C6X CONECT HC4' 1 C4' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN2A 1 N2B CONECT HN2B 1 N2B END HET 607 53 HETSYN 607 CRA_18607 HETNAM 607 2-(2'-AMINO-5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL- HETNAM 2 607 2-YL}-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE FORMUL 607 C24 H19 N5 O5 2- RESIDUE 608 50 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 O2 CONECT C16 3 N4 C17 H16 CONECT N4 2 C16 C9 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C8 C7 CONECT C8 3 C18 C9 H8 CONECT C9 3 N4 C8 H9 CONECT C19 3 C20 C23 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N3 H22 CONECT N3 2 C22 C23 CONECT C23 3 C19 N3 N1 CONECT N1 3 C23 C7 HN1 CONECT C7 4 C18 N1 H71 H72 CONECT C24 3 C19 N2 O1 CONECT N2 3 C12 C24 HN2 CONECT O1 1 C24 CONECT O2 2 C15 C5 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 O2 C4 C6 CONECT C6 3 C1 C5 H6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN1 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 END HET 608 50 HETNAM 608 N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicoti HETNAM 2 608 namide FORMUL 608 C24 H20 N4 O2 RESIDUE 612 42 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT S 2 C1 C7 CONECT C7 3 S C12 N8 CONECT C12 3 C7 CF C11 CONECT CF 4 C12 CH CI HF1 CONECT CH 4 CF HH1 HH2 HH3 CONECT CI 4 CF HI1 HI2 HI3 CONECT C11 3 C12 O11 N10 CONECT O11 1 C11 CONECT N8 3 C7 C9 CA CONECT C9 3 N8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C11 C9 HN1 CONECT CA 4 N8 OB HA1 HA2 CONECT OB 2 CA CC CONECT CC 4 OB CD HC1 HC2 CONECT CD 4 CC HD1 HD2 HD3 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT HF1 1 CF CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HI3 1 CI CONECT HN1 1 N10 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD END HET 612 42 HETSYN 612 TNK-6123 HETNAM 612 6-CYCLOHEXYLTHIO-1-ETHOXYMETHYL-5-ISOPROPYLURACIL FORMUL 612 C16 H20 N2 O3 S1 RESIDUE 616 60 CONECT O5 1 C30 CONECT C30 3 O5 C7 H30C CONECT C7 4 C30 C27 C8 HC7 CONECT C27 4 C7 C17 C1 H27C CONECT C17 4 C27 H171 H172 H173 CONECT C1 4 C27 HC11 HC12 HC13 CONECT C8 4 C7 C29 N1 HC8 CONECT C29 4 C8 N2 C28 H29C CONECT N2 3 C29 S1 HN2 CONECT S1 4 N2 O2 O1 C3 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C3 4 S1 HC31 HC32 HC33 CONECT C28 4 C29 C26 H281 H282 CONECT C26 4 C28 N1 H261 H262 CONECT N1 3 C8 C26 C2 CONECT C2 3 N1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 4 C5 N49 HC61 HC62 CONECT N49 3 C6 C50 C48 CONECT C50 4 N49 C45 H501 H502 CONECT C45 4 C50 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 N49 C47 H481 H482 CONECT H30C 1 C30 CONECT HC7 1 C7 CONECT H27C 1 C27 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC8 1 C8 CONECT H29C 1 C29 CONECT HN2 1 N2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET 616 60 HETNAM 616 N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT HETNAM 2 616 -2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE FORMUL 616 C19 H33 N3 O4 S1 RESIDUE 617 33 CONECT C7 3 O2 O1 C5 CONECT C1 3 C2 C6 H1 CONECT C8 3 N1 O3 C9 CONECT O2 2 C7 HO2 CONECT O1 1 C7 CONECT C3 3 C2 C4 H3 CONECT N1 3 C8 C4 HN1 CONECT C2 3 C1 C3 H2 CONECT O3 1 C8 CONECT C4 3 C3 N1 C5 CONECT C5 3 C7 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C9 4 C8 O4 H91 H92 CONECT O4 2 C9 C10 CONECT C10 3 O4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT CL1 1 C13 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 END HET 617 33 HETSYN 617 2-(2-(4-CHLOROPHENOXY)ACETAMIDO)BENZOIC ACID HETNAM 617 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID FORMUL 617 C15 H12 Cl1 N1 O4 RESIDUE 618 67 CONECT O6 1 C5 CONECT C5 3 O6 C3 N7 CONECT C3 4 C5 N2 C4 H3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H11A H12 H13A CONECT C4 4 C3 H41 H42 H43 CONECT N7 3 C5 C8 HN7 CONECT C8 4 N7 C9 C14 H8 CONECT C9 3 C8 O15 N10 CONECT O15 1 C9 CONECT C14 3 C8 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 N10 S16 H11 CONECT N10 3 C9 C11 C18 CONECT S16 2 C11 C17 CONECT C17 4 S16 C19 C20 C18 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT C18 4 N10 C17 C21 H18 CONECT C21 3 C18 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 3 N23 C25 N28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C29 N27 CONECT C29 4 C26 H291 H292 H293 CONECT N27 2 C26 N28 CONECT N28 3 C24 N27 C30 CONECT C30 3 N28 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H18 1 C18 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 618 67 HETNAM 618 (3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N HETNAM 2 618 -(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,9A HETNAM 3 618 -HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE FORMUL 618 C25 H32 N6 O3 S1 RESIDUE 61E 58 CONECT C26 4 N3 H26 H26A H26B CONECT N3 3 C26 C25 C24 CONECT C25 4 N3 H25 H25A H25B CONECT C24 4 N3 C23 H24 H24A CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 O4 H22 H22A CONECT O4 2 C22 C20 CONECT C20 3 O4 C18 C19 CONECT C18 3 C20 C16 H18 CONECT C19 3 C20 O3 C17 CONECT O3 2 C19 HO3 CONECT C17 3 C19 C15 H17 CONECT C15 3 C17 C16 C13 CONECT C16 3 C18 C15 N2 CONECT N2 3 C16 C21 C14 CONECT C21 4 N2 H21 H21A H21B CONECT C14 3 N2 C1 C13 CONECT C1 3 C14 C2 H1 CONECT C13 3 C15 C14 C4 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 O2 C3 CONECT O2 1 C6 CONECT C3 3 C4 C6 C2 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 CL1 CONECT CL1 1 C8 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H18 1 C18 CONECT HO3 1 O3 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET 61E 58 HETNAM 61E 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydro HETNAM 2 61E xy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione FORMUL 61E C26 H24 Cl1 N3 O4 RESIDUE 623 47 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 F3 C4 CONECT F3 1 C3 CONECT C4 3 C3 N5 O1 CONECT N5 3 C4 C6 HN5 CONECT C6 3 C1 N5 O2 CONECT C7 4 C2 H51 H52 H53 CONECT O1 2 C4 C11 CONECT O2 2 C6 C21 CONECT C21 3 O2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C23 N21 N22 CONECT N21 2 C27 H21 CONECT N22 3 C27 H221 H222 CONECT C11 3 O1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 N11 N12 CONECT N11 2 C17 HN11 CONECT N12 3 C17 H121 H122 CONECT HN5 1 N5 CONECT H51 1 C7 CONECT H52 1 C7 CONECT H53 1 C7 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H21 1 N21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 END HET 623 47 HETSYN 623 ZK-805623 HETNAM 623 3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS HETNAM 2 623 (BENZENECARBOXIMIDAMIDE) FORMUL 623 C20 H18 F2 N5 O2 1+ RESIDUE 624 66 CONECT CX 3 CY CZ OX CONECT CY 4 CX N02 C06 HY CONECT CZ 3 CX N45 S48 CONECT OX 1 CX CONECT N02 3 CY C18 H02 CONECT C06 4 CY C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 NP2 CONECT N11 3 C10 H111 H112 CONECT NP2 2 C10 HP2 CONECT C18 3 N02 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 N21 H201 H202 CONECT N21 3 C20 C22 C26 CONECT C22 3 N21 C23 O27 CONECT C23 3 C22 C24 N28 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N21 N25 C33 CONECT O27 1 C22 CONECT N28 3 C23 C30 H28 CONECT C30 4 N28 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT C33 3 C26 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 CL1 CONECT C37 3 C36 C38 CL2 CONECT C38 3 C33 C37 H38 CONECT CL1 1 C36 CONECT CL2 1 C37 CONECT N45 2 CZ C46 CONECT C46 3 N45 C47 H46 CONECT C47 3 C46 S48 H47 CONECT S48 2 CZ C47 CONECT HY 1 CY CONECT H02 1 N02 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 N09 CONECT H111 1 N11 CONECT H112 1 N11 CONECT HP2 1 NP2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H24 1 C24 CONECT H28 1 N28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H46 1 C46 CONECT H47 1 C47 END HET 624 66 HETNAM 624 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIM HETNAM 2 624 IDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDIN HETNAM 3 624 OPENTAN-2-YL)ACETAMIDE FORMUL 624 C24 H28 Cl2 N8 O3 S1 RESIDUE 626 56 CONECT C1 3 O2 N3 C32 CONECT O2 1 C1 CONECT N3 3 C1 C17 C18 CONECT N4 3 N6 C15 H4 CONECT C5 3 N6 N7 C16 CONECT N6 2 N4 C5 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 C9 O10 CONECT C9 3 C8 C11 C14 CONECT O10 1 C8 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C26 H12 CONECT C13 3 C14 C26 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 N4 C16 C18 CONECT C16 3 C5 C15 C17 CONECT C17 3 N3 C16 H17 CONECT C18 3 N3 C15 H18 CONECT N19 3 C20 C24 C26 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C25 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 N19 C23 H241 H242 CONECT C25 4 N22 H251 H252 H253 CONECT C26 3 C12 C13 N19 CONECT C27 3 C28 S29 H27 CONECT C28 3 C27 C30 H28 CONECT S29 2 C27 C31 CONECT C30 3 C28 C31 H30 CONECT C31 3 S29 C30 C32 CONECT C32 4 C1 C31 H321 H322 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H4 1 N4 CONECT H7 1 N7 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 626 56 HETNAM 626 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-D HETNAM 2 626 IHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE FORMUL 626 C23 H24 N6 O2 S1 RESIDUE 627 61 CONECT N1 3 C15 C16 C25 CONECT N2 2 N4 C13 CONECT C3 3 N4 N5 C14 CONECT N4 2 N2 C3 CONECT N5 2 C3 C6 CONECT C6 3 N5 C7 O8 CONECT C7 3 C6 C9 C12 CONECT O8 1 C6 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C24 H10 CONECT C11 3 C12 C24 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 N2 C14 C16 CONECT C14 3 C3 C13 C15 CONECT C15 3 N1 C14 H15 CONECT C16 3 N1 C13 H16 CONECT N17 3 C18 C22 C24 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 N17 C21 H221 H222 CONECT C23 4 N20 H231 H232 H233 CONECT C24 3 C10 C11 N17 CONECT C25 3 N1 O26 C20 CONECT O26 1 C25 CONECT C27 3 C28 C29 C20 CONECT C28 3 C27 C31 H28 CONECT C29 3 C27 C33 H29 CONECT C31 3 C28 C35 H31 CONECT C33 3 C29 C35 H33 CONECT C20 4 C25 C27 O34 H20 CONECT C35 3 C31 C33 H35 CONECT C36 4 O34 H361 H362 H363 CONECT O34 2 C20 C36 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET 627 61 HETNAM 627 N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C] HETNAM 2 627 PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAM HETNAM 3 627 IDE FORMUL 627 C26 H26 N6 O3 RESIDUE 628 44 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 N3 C11 H10 CONECT C11 3 C10 N12 N35 CONECT N12 2 C4 C11 CONECT S1 4 C14 O34 N1 O1 CONECT C14 3 S1 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N35 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C23 3 C1 C24 O33 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 CL2 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 CL1 CONECT O33 1 C23 CONECT O34 1 S1 CONECT N35 3 C11 C17 H35 CONECT CL2 1 C25 CONECT CL1 1 C29 CONECT N1 3 S1 HN11 HN12 CONECT O1 1 S1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H35 1 N35 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 628 44 HETSYN 628 PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE HETNAM 628 4-{[6-(2,6-DICHLOROBENZOYL)IMIDAZO[1,2-A]PYRIDIN-2-YL]A HETNAM 2 628 MINO}BENZENESULFONAMIDE FORMUL 628 C20 H14 Cl2 N4 O3 S1 RESIDUE 629 54 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C12 3 C7 C11 O13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C14 CONECT C14 4 C9 C15 H141 H142 CONECT C15 4 C14 C17 N16 H15 CONECT C17 3 C15 N19 O18 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C21 C6 H20 CONECT C21 3 C20 O23 O22 CONECT O23 2 C21 H23 CONECT O18 1 C17 CONECT N16 3 C15 H161 H162 CONECT O22 1 C21 CONECT C6 4 C20 N5 C1 H6 CONECT N5 3 C6 C4 O28 CONECT C4 4 N5 C3 H41 H42 CONECT C3 4 C4 C2 O32 H3 CONECT C2 4 C3 C1 O29 C30 CONECT C1 4 C6 C2 O64 H1 CONECT O28 2 N5 H28 CONECT O32 2 C3 H32 CONECT O29 2 C2 H29 CONECT C30 4 C2 O31 H301 H302 CONECT O31 2 C30 H31 CONECT O64 2 C1 H64 CONECT O13 2 C12 H13 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H23 1 O23 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H6 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H28 1 O28 CONECT H32 1 O32 CONECT H29 1 O29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H64 1 O64 CONECT H13 1 O13 END HET 629 54 HETSYN 629 SB-239629 HETNAM 629 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5- HETNAM 2 629 TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC AC HETNAM 3 629 ID FORMUL 629 C17 H25 N3 O9 RESIDUE 62A 60 CONECT CX 3 CY CZ OX CONECT CY 4 CX N1 C2 HY CONECT CZ 3 CX N27 S30 CONECT OX 1 CX CONECT N1 3 CY C9 HN1 CONECT C2 4 CY C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 N7 N8 CONECT N7 3 C6 HN71 HN72 CONECT N8 2 C6 HN8 CONECT C9 3 N1 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 N12 H111 H112 CONECT N12 3 C11 C13 C17 CONECT C13 3 N12 N14 C19 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 N18 CONECT C17 3 N12 C16 O26 CONECT N18 3 C16 H181 H182 CONECT C19 3 C13 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 4 C23 H251 H252 H253 CONECT O26 1 C17 CONECT N27 2 CZ C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 C28 S30 H29 CONECT S30 2 CZ C29 CONECT HY 1 CY CONECT HN1 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H15 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 END HET 62A 60 HETNAM 62A 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUAN HETNAM 2 62A IDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE FORMUL 62A C22 H26 N8 O3 S1 RESIDUE 62P 30 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 S8 N4 CONECT S8 4 C3 O19 O18 C9 CONECT O19 1 S8 CONECT O18 1 S8 CONECT C9 3 S8 O13 C10 CONECT O13 2 C9 C12 CONECT C12 3 O13 C17 C11 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 CL21 C14 CONECT CL21 1 C15 CONECT C14 3 C15 C11 H14 CONECT C11 3 C12 C14 C10 CONECT C10 3 C9 C11 C20 CONECT C20 4 C10 H201 H202 H203 CONECT N4 2 C3 N5 CONECT N5 3 N4 C6 HN5 CONECT C6 3 N5 O7 C1 CONECT O7 1 C6 CONECT C1 3 C2 C6 H1 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN5 1 N5 CONECT H1 1 C1 END HET 62P 30 HETNAM 62P 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDA HETNAM 2 62P ZIN-3(2H)-ONE FORMUL 62P C13 H9 Cl1 N2 O4 S1 RESIDUE 632 64 CONECT CX 3 CY CZ OX CONECT CY 4 CX N5 C6 HY CONECT CZ 3 CX N33 S36 CONECT OX 1 CX CONECT N5 3 CY C13 HN5 CONECT C6 4 CY C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 3 C10 H111 H112 CONECT N12 2 C10 H12 CONECT C13 3 N5 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 N28 H151 H152 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C19 N23 H221 H222 CONECT N23 3 C22 C24 H23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 N28 S31 CONECT N28 3 C15 C27 C29 CONECT C29 3 C24 N28 O30 CONECT O30 1 C29 CONECT S31 2 C27 C32 CONECT C32 4 S31 H321 H322 H323 CONECT N33 2 CZ C34 CONECT C34 3 N33 C35 H34 CONECT C35 3 C34 S36 H35 CONECT S36 2 CZ C35 CONECT HY 1 CY CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 N23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 END HET 632 64 HETNAM 632 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1- HETNAM 2 632 YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETA HETNAM 3 632 MIDE FORMUL 632 C23 H28 N8 O3 S2 RESIDUE 638 92 CONECT C1 3 N2 N7 O1 CONECT C2 4 C20 N2 H21A H22 CONECT C3 4 C4 C31 N2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C61 N7 H6 CONECT C7 4 C70 N7 H71A H72 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 N26 O26 CONECT C27 3 N26 N27 S29 CONECT C28 3 C29 N27 H28 CONECT C29 3 C28 S29 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 C76 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C70 C74 H75 CONECT C76 3 C72 N76 O76 CONECT C77 3 N76 N77 S79 CONECT C78 3 C79 N77 H78 CONECT C79 3 C78 S79 H79 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT N26 3 C26 C27 HN6 CONECT N27 2 C27 C28 CONECT N76 3 C76 C77 HN7 CONECT N77 2 C77 C78 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O26 1 C26 CONECT O76 1 C76 CONECT S29 2 C27 C29 CONECT S79 2 C77 C79 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H78 1 C78 CONECT H79 1 C79 CONECT HN6 1 N26 CONECT HN7 1 N76 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 638 92 HETSYN 638 XV638 HETNAM 638 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6- HETNAM 2 638 DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE- HETNAM 3 638 1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE] FORMUL 638 C41 H38 N6 O5 S2 RESIDUE 641 43 CONECT C1 4 C2 C6 H4 H1 CONECT C2 4 C1 C3 H2 H5 CONECT C3 4 C2 C4 N11 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C8 N11 O15 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 C15 HN13 CONECT O14 1 C12 CONECT O15 1 C7 CONECT C15 3 N13 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 CL2 C18 CONECT CL2 1 C19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 CL1 CONECT C16 3 C15 C17 H16 CONECT CL1 1 C17 CONECT HN13 1 N13 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C2 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 END HET 641 43 HETNAM 641 (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDI HETNAM 2 641 NE-3-CARBOXAMIDE FORMUL 641 C17 H20 Cl2 N2 O2 RESIDUE 645 50 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 N2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 O2 C4 CONECT O2 1 C3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 CL1 C6 CONECT CL1 1 C5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 S1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT S1 4 C7 O3 O4 C10 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C10 4 S1 H101 H102 H103 CONECT C11 3 C2 N1 C16 CONECT N1 2 C11 N2 CONECT N2 3 C1 N1 C12 CONECT C12 4 N2 C13 C14 C15 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C12 H151 H152 H153 CONECT C16 3 C11 C17 C21 CONECT C17 3 C16 CL2 C18 CONECT CL2 1 C17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 CL3 C20 CONECT CL3 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET 645 50 HETNAM 645 [1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZ HETNAM 2 645 OL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL]METHANONE FORMUL 645 C21 H19 Cl3 N2 O4 S1 RESIDUE 64T 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5M O5 C6 CONECT C5M 4 C5 H71 H72 H73 CONECT O5 2 C5 HO5 CONECT C6 4 N1 C5 H61 H62 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP3 1 OP3 END HET 64T 39 HETNAM 64T 5-HYDROXY-THYMIDINE-5'-MONOPHOSPHATE FORMUL 64T C10 H17 N2 O9 P1 RESIDUE 653 50 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' CW' H31A H31B CONECT CW' 4 CV' NX' H32A H32B CONECT NX' 4 CW' H33A H33B H33C CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31A 1 CV' CONECT H31B 1 CV' CONECT H32A 1 CW' CONECT H32B 1 CW' CONECT H33A 1 NX' CONECT H33B 1 NX' CONECT H33C 1 NX' CONECT HC4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 653 50 HETSYN 653 CRA_23653 HETNAM 653 5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMID HETNAM 2 653 AZOL-2-YL}-1,1'-BIPHENYL-2-OLATE FORMUL 653 C22 H22 N5 O1 1+ RESIDUE 654 32 CONECT S1T 2 C2T C5T CONECT C2T 3 S1T C3T C1I CONECT C3T 3 C2T C4T H3TC CONECT C4T 3 C3T C5T H4TC CONECT C5T 3 S1T C4T H5TC CONECT C1I 3 C2T N2I C3I CONECT N2I 2 C1I C5I CONECT C3I 3 C1I N4I H3IC CONECT N4I 3 C3I C5I C1 CONECT C5I 3 N2I N4I H5IC CONECT C1 4 N4I C2 HC11 HC12 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C7 HC4 CONECT C5 3 C2 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 HC81 HC82 HC83 CONECT H3TC 1 C3T CONECT H4TC 1 C4T CONECT H5TC 1 C5T CONECT H3IC 1 C3I CONECT H5IC 1 C5I CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 END HET 654 32 HETNAM 654 4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE FORMUL 654 C15 H14 N2 S1 RESIDUE 655 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C2B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 4 C2B C5B H1A H1B CONECT C2B 4 O5' C1B C3B H2A CONECT C3B 4 C2B C4B H3A H3B CONECT C4B 4 C3B C5B H4A H4B CONECT C5B 4 C1B C4B H5A H5B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H1A 1 C1B CONECT H1B 1 C1B CONECT H2A 1 C2B CONECT H3A 1 C3B CONECT H3B 1 C3B CONECT H4A 1 C4B CONECT H4B 1 C4B CONECT H5A 1 C5B CONECT H5B 1 C5B END HET 655 45 HETSYN 655 CRA_10655 HETNAM 655 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYC HETNAM 2 655 LOPENTYLOXY)BENZENOLATE FORMUL 655 C19 H20 N4 O2 RESIDUE 656 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT O5' 2 C5' C10 CONECT C10 4 O5' C20 H10A H10B CONECT C20 4 C10 C30 C40 H20 CONECT C30 4 C20 H30A H30B H30C CONECT C40 4 C20 H40A H40B H40C CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H20 1 C20 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H30C 1 C30 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H40C 1 C40 END HET 656 44 HETSYN 656 CRA_10656 HETNAM 656 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOB HETNAM 2 656 UTOXYBENZENOLATE FORMUL 656 C18 H20 N4 O2 RESIDUE 65B 43 CONECT C1 3 O17 C2 C6 CONECT O17 2 C1 C13 CONECT C2 3 C1 C2' C3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C6' CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C13 3 O17 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N5 N16 CONECT N5 3 C11 C21 HN5 CONECT N16 2 C11 C15 CONECT C15 3 N16 N18 C14 CONECT N18 3 C15 H181 H182 CONECT C14 3 C13 C15 BR CONECT C21 3 N5 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 2 C24 N27 CONECT N27 1 C27 CONECT C4' 2 C4 N4' CONECT N4' 1 C4' CONECT BR 1 C14 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HN5 1 N5 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 END HET 65B 43 HETNAM 65B 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4 HETNAM 2 65B -YL}OXY)-3,5-DIMETHYLBENZONITRILE FORMUL 65B C20 H15 Br1 N6 O1 RESIDUE 663 53 CONECT C34 4 N33 H341 H342 H343 CONECT N33 3 C34 C32 C29 CONECT C32 3 N33 C31 H32 CONECT C31 3 C32 N30 H31 CONECT N30 2 C31 C29 CONECT C29 3 N33 N30 C28 CONECT C28 4 C29 C25 H281 H282 CONECT C25 3 C28 C26 C24 CONECT C26 3 C25 CL3 C22 CONECT CL3 1 C26 CONECT C24 3 C25 S23 H24 CONECT S23 2 C24 C22 CONECT C22 3 C26 S23 C20 CONECT C20 3 C22 O21 N19 CONECT O21 1 C20 CONECT N19 3 C20 C12 HN19 CONECT C12 3 N19 C13 C11 CONECT C13 3 C12 O17 C14 CONECT O17 2 C13 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C9 CONECT C9 3 C11 O10 N7 CONECT O10 1 C9 CONECT N7 3 C9 C1 HN7 CONECT C1 3 N7 C6 N2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 CL1 C3 CONECT CL1 1 C4 CONECT C3 3 C4 N2 H3 CONECT N2 2 C1 C3 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 C24 CONECT HN19 1 N19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET 663 53 HETNAM 663 3-CHLORO-N-(4-CHLORO-2-{[(5-CHLOROPYRIDIN-2-YL)AMINO]CA HETNAM 2 663 RBONYL}-6-METHOXYPHENYL)-4-[(1-METHYL-1H-IMIDAZOL-2-YL) HETNAM 3 663 METHYL]THIOPHENE-2-CARBOXAMIDE FORMUL 663 C23 H18 Cl3 N5 O3 S1 RESIDUE 665 43 CONECT C1 4 C2 C6 H8 H1 CONECT C2 4 C1 C3 H2 H10 CONECT C3 4 C2 C4 N11 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C1 C5 H7 H6 CONECT C7 3 C8 N11 O15 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 C22 HN13 CONECT O14 1 C12 CONECT O15 1 C7 CONECT BR1 1 C18 CONECT C17 3 C18 C22 H17 CONECT C18 3 BR1 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 N13 C17 C21 CONECT H8 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H7 1 C6 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 665 43 HETNAM 665 (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3- HETNAM 2 665 CARBOXAMIDE FORMUL 665 C17 H21 Br1 N2 O2 RESIDUE 666 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 I54 CONECT C6 3 C1 C5 H6 CONECT C11 4 C3 C12 H111 H112 CONECT C12 3 C11 C15 C19 CONECT C15 3 C12 C16 N26 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C12 C18 O45 CONECT N26 3 C15 C27 H26 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C37 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT C37 3 C30 N38 C42 CONECT N38 2 C37 N39 CONECT N39 3 N38 C40 H39 CONECT C40 3 N39 C41 O46 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C37 C41 C47 H42 CONECT O45 1 C19 CONECT O46 1 C40 CONECT C47 4 C42 H471 H472 H473 CONECT I54 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H26 1 N26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H39 1 N39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET 666 54 HETSYN 666 (5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AM HETSYN 2 666 INO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE HETNAM 666 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}P HETNAM 2 666 HENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE FORMUL 666 C24 H24 I1 N3 O2 RESIDUE 667 36 CONECT S1 4 O1 O2 O3 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 C1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 O3 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 C10 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 O5 O4 CONECT C10 4 C7 C14 H101 H102 CONECT C11 4 C8 C12 H111 H112 CONECT O5 1 C9 CONECT O4 2 C5 C9 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C10 C13 H141 H142 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET 667 36 HETNAM 667 6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRA HETNAM 2 667 N-3-O-SULFAMATE FORMUL 667 C14 H15 N1 O5 S1 RESIDUE 669 51 CONECT O01 2 C02 H01 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 C27 CONECT C10 3 N09 C11 C28 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C27 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O15 C25 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 CL9 C20 CONECT CL9 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 CL4 CONECT CL4 1 C23 CONECT C25 3 C14 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N09 C12 C26 CONECT C28 3 C10 O29 O30 CONECT O29 2 C28 H29 CONECT O30 1 C28 CONECT H01 1 O01 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 O29 END HET 669 51 HETNAM 669 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE HETNAM 2 669 -2-CARBOXYLIC ACID FORMUL 669 C22 H21 Cl2 N1 O5 RESIDUE 672 103 CONECT C2 4 C4 C3 C1 H2 CONECT C4 4 C2 H41A H42 H43 CONECT C3 3 C2 C9 C5 CONECT C9 3 C3 C8 H9 CONECT C8 3 C9 C13 C7 CONECT C13 4 C8 C15 C14 H13 CONECT C15 4 C13 H151 H152 H153 CONECT C14 4 C13 H141 H142 H143 CONECT C7 3 C8 S16 C6 CONECT S16 4 C7 N19 O18 O17 CONECT N19 3 S16 C20 HN19 CONECT C20 4 N19 C23 C21 H20 CONECT C23 4 C20 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C30 C27 CONECT C30 3 C28 N32 N31 CONECT N32 3 C30 H321 H322 CONECT N31 2 C30 HN31 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C21 3 C20 N33 O22 CONECT N33 3 C21 C38 C34 CONECT C38 4 N33 C37 H381 H382 CONECT C37 4 C38 N36 H371 H372 CONECT N36 3 C37 C39 C35 CONECT C39 3 N36 C41 O40 CONECT C41 4 C39 C46 C42 H41 CONECT C46 4 C41 C45 H461 H462 CONECT C45 4 C46 N44 H451 H452 CONECT N44 3 C45 C47 C43 CONECT C47 3 N44 N49 N48 CONECT N49 3 C47 H491 H492 CONECT N48 2 C47 HN48 CONECT C43 4 N44 C42 H431 H432 CONECT C42 4 C41 C43 H421 H422 CONECT O40 1 C39 CONECT C35 4 N36 C34 H351 H352 CONECT C34 4 N33 C35 H341 H342 CONECT O22 1 C21 CONECT O18 1 S16 CONECT O17 1 S16 CONECT C6 3 C7 C10 C5 CONECT C10 4 C6 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT C5 3 C3 C6 H5 CONECT C1 4 C2 H11 H12 H13A CONECT H2 1 C2 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H321 1 N32 CONECT H322 1 N32 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 C41 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H491 1 N49 CONECT H492 1 N49 CONECT HN48 1 N48 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H5 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 END HET 672 103 HETNAM 672 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROP HETNAM 2 672 YLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIP HETNAM 3 672 ERIDINE-1-CARBOXIMIDAMIDE FORMUL 672 C36 H54 N8 O4 S1 RESIDUE 675 37 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 H191 H192 CONECT C12 3 C17 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C2 H10 CONECT C2 3 C10 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 C23 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C13 CONECT C13 3 C12 C3 H13 CONECT C23 3 C6 O36 N24 CONECT O36 1 C23 CONECT N24 3 C23 C25 H24 CONECT C25 3 N24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H24 1 N24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 END HET 675 37 HETSYN 675 6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE HETNAM 675 6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE FORMUL 675 C18 H15 N3 O1 RESIDUE 678 37 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' CW' H31B H31A CONECT CW' 3 CV' OX' OY' CONECT OX' 1 CW' CONECT OY' 1 CW' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' BR5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT BR5' 1 C5' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT H31B 1 CV' CONECT H31A 1 CV' CONECT HC4' 1 C4' END HET 678 37 HETSYN 678 CRA_9678 HETNAM 678 (3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-BROMO-4-OX HETNAM 2 678 IDOPHENYL)ACETATE FORMUL 678 C17 H13 Br1 N3 O3 1- RESIDUE 679 35 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 CL7 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 C8 CONECT CL7 1 C4 CONECT C8 3 C6 C9 C11 CONECT C9 3 C8 C10 N15 CONECT C10 3 C9 O13 N14 CONECT C11 3 C8 O12 N14 CONECT O12 1 C11 CONECT O13 1 C10 CONECT N14 3 C10 C11 H14 CONECT N15 3 C9 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL2 CONECT C20 3 C19 C21 C23 CONECT C21 3 C16 C20 H21 CONECT CL2 1 C19 CONECT C23 3 C20 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H25 1 O25 END HET 679 35 HETSYN 679 I-5 HETNAM 679 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1 HETNAM 2 679 H-PYRROL-3-YLAMINO]-BENZOIC ACID FORMUL 679 C17 H10 Cl2 N2 O4 RESIDUE 680 20 CONECT O3 1 N3 CONECT N3 3 O3 O2 C2 CONECT O2 1 N3 CONECT C2 3 N3 C1 C3 CONECT C1 3 C2 N2 N1 CONECT N2 3 C1 C5 HN2 CONECT C5 4 N2 H51 H52 H53 CONECT N1 2 C1 C4 CONECT C4 3 N1 N5 N4 CONECT N5 3 C4 HN51 HN52 CONECT N4 3 C4 C3 HN4 CONECT C3 3 C2 N4 O1 CONECT O1 1 C3 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN4 1 N4 END HET 680 20 HETNAM 680 6-METHYLAMINO-5-NITROISOCYTOSINE FORMUL 680 C5 H7 N5 O3 RESIDUE 681 63 CONECT C1 4 O1 C2 CVA H11 CONECT O1 2 C1 HO1 CONECT C2 3 C1 N1 O2 CONECT N1 2 C2 N2 CONECT O2 2 C2 C3 CONECT N2 2 N1 C3 CONECT C3 3 O2 N2 C4 CONECT C4 4 C3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT CVA 4 C1 CVB NV HVA1 CONECT CVB 4 CVA CV1 CV2 HVB1 CONECT CV1 4 CVB HV11 HV12 HV13 CONECT CV2 4 CVB HV21 HV22 HV23 CONECT NV 3 CVA COG HNV1 CONECT COG 3 NV OCG CAG CONECT OCG 1 COG CONECT CAG 4 COG N2X HAG1 HAG2 CONECT N2X 3 CAG C1X C4X CONECT C1X 3 N2X N1X C5X CONECT N1X 2 C1X C2X CONECT C2X 3 N1X C3X H2X1 CONECT C3X 3 C2X C4X N3X CONECT C4X 3 N2X C3X O1X CONECT O1X 1 C4X CONECT N3X 3 C3X H3X1 H3X2 CONECT C5X 3 C1X C6X C0X CONECT C6X 3 C5X C7X H6X1 CONECT C7X 3 C6X C8X H7X1 CONECT C8X 3 C7X C9X H8X1 CONECT C9X 3 C8X C0X H9X1 CONECT C0X 3 C5X C9X H0X1 CONECT H11 1 C1 CONECT HO1 1 O1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HVA1 1 CVA CONECT HVB1 1 CVB CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV13 1 CV1 CONECT HV21 1 CV2 CONECT HV22 1 CV2 CONECT HV23 1 CV2 CONECT HNV1 1 NV CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT H2X1 1 C2X CONECT H3X1 1 N3X CONECT H3X2 1 N3X CONECT H6X1 1 C6X CONECT H7X1 1 C7X CONECT H8X1 1 C8X CONECT H9X1 1 C9X CONECT H0X1 1 C0X END HET 681 63 HETSYN 681 ONO-6818 HETNAM 681 2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TE HETNAM 2 681 RT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROX HETNAM 3 681 YETHYL]ACETAMIDE FORMUL 681 C23 H30 N6 O4 RESIDUE 682 53 CONECT CX 4 CY CZ O5 HX CONECT CY 4 CX N4 C6 HY CONECT CZ 3 CX N13 S16 CONECT OX 1 C19 CONECT N4 3 CY C19 HN4 CONECT O5 2 CX HO5 CONECT C6 4 CY C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 2 C10 H11 CONECT N12 3 C10 H121 H122 CONECT N13 2 CZ C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 S16 H15 CONECT S16 2 CZ C15 CONECT N17 3 C18 C23 H17 CONECT C18 4 N17 C19 C20 H18 CONECT C19 3 OX N4 C18 CONECT C20 4 C18 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C23 3 N17 N24 O25 CONECT N24 3 C23 H241 H242 CONECT O25 1 C23 CONECT HX 1 CX CONECT HY 1 CY CONECT HN4 1 N4 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 N24 CONECT H242 1 N24 END HET 682 53 HETNAM 682 N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO HETNAM 2 682 }-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE FORMUL 682 C15 H27 N7 O3 S1 RESIDUE 687 77 CONECT O76 1 C75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O30 CONECT C4 3 C3 C5 C75 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C11 CONECT P7 4 O8 O9 O10 O30 CONECT O8 1 P7 CONECT O9 2 P7 H9 CONECT O10 2 P7 H10 CONECT C11 4 C6 C12 H111 H112 CONECT C12 4 C11 C13 N15 H12 CONECT C13 3 C12 N14 O19 CONECT N14 3 C13 C20 H14 CONECT N15 3 C12 C16 H15 CONECT C16 3 N15 C17 O18 CONECT C17 4 C16 H171 H172 H173 CONECT O18 1 C16 CONECT O19 1 C13 CONECT C20 4 N14 C21 C26 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 3 C20 N25 O29 CONECT C27 4 N25 C28 H271 H272 CONECT C28 3 C27 C53 C57 CONECT O29 1 C26 CONECT O30 2 C3 P7 CONECT C53 3 C28 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 C62 CONECT C56 3 C55 C57 H56 CONECT C57 3 C28 C56 H57 CONECT C62 3 C55 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C75 3 O76 C4 H75 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H9 1 O9 CONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H75 1 C75 END HET 687 77 HETSYN 687 RU84687 HETNAM 687 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3- HETNAM 2 687 YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE FORMUL 687 C31 H34 N3 O8 P1 RESIDUE 688 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 O1 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 O2 CONECT O1 2 C4 C21 CONECT O2 2 C6 C11 CONECT C7 3 C2 O3 O4 CONECT O3 1 C7 CONECT O4 2 C7 HO4 CONECT C11 3 O2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 O11 CONECT C17 3 C13 N11 N12 CONECT N11 2 C17 HN11 CONECT N12 3 C17 H121 H122 CONECT O11 2 C16 HO11 CONECT C21 3 O1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 N21 N22 CONECT N21 3 C27 C29 HN21 CONECT N22 2 C27 C28 CONECT C28 3 N22 C29 H28 CONECT C29 3 N21 C28 H29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HO11 1 O11 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN21 1 N21 CONECT H28 1 C28 CONECT H29 1 C29 END HET 688 49 HETSYN 688 ZK-806688 HETNAM 688 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHY HETNAM 2 688 DRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID FORMUL 688 C22 H17 N5 O5 RESIDUE 689 45 CONECT CAN 4 CAK HAN1 HAN2 HAN3 CONECT CAK 4 CAN CAJ CAL HAK CONECT CAJ 4 CAK CAO CAI HAJ CONECT CAO 3 CAJ CAR CAQ CONECT CAR 4 CAO HAR1 HAR2 HAR3 CONECT CAQ 3 CAO CAP HAQ CONECT CAP 4 CAQ CAS CAL HAP CONECT CAS 4 CAP HAS1 HAS2 HAS3 CONECT CAL 4 CAK CAP CAT CAM CONECT CAT 4 CAL OAU HAT1 HAT2 CONECT OAU 2 CAT HAU CONECT CAM 4 CAL OAH HAM1 HAM2 CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB OAG CAF CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU 1 OAU CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 689 45 HETNAM 689 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABI HETNAM 2 689 CYCLO[3.3.1]NON-7-EN-2-YL]PHENOL FORMUL 689 C18 H24 O3 RESIDUE 693 51 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31B CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 1 CWX CONECT C6X 4 CVX C7X H42A H42B CONECT C7X 3 C6X O8X O9X CONECT O8X 1 C7X CONECT O9X 1 C7X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B F2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT F2B 1 C2B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31B 1 CVX CONECT H42A 1 C6X CONECT H42B 1 C6X CONECT HC4' 1 C4' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 693 51 HETSYN 693 CRA_17693 HETNAM 693 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'- HETNAM 2 693 FLUORO-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE FORMUL 693 C24 H17 F1 N4 O5 2- RESIDUE 694 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 S1 CONECT C8 3 C7 C9 BR1 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 S1 C11 CONECT S1 2 C7 C10 CONECT C11 3 C10 O1 O2 CONECT O1 2 C11 HO1 CONECT O2 1 C11 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H121 H122 CONECT C13 3 C12 O4 O5 CONECT O4 2 C13 HO4 CONECT O5 1 C13 CONECT BR1 1 C8 CONECT O6 2 C3 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 694 30 HETNAM 694 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE HETNAM 2 694 -2-CARBOXYLIC ACID FORMUL 694 C13 H9 Br1 O6 S1 RESIDUE 696 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 696 42 HETSYN 696 CRA_8696 HETNAM 696 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL HETNAM 2 696 -2-OLATE FORMUL 696 C21 H17 N3 O1 RESIDUE 697 28 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O11 2 C1 H11 CONECT C12 3 C4 C13 O16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 O16 C20 CONECT O16 2 C12 C15 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 O23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 C7 CONECT O23 2 C18 H23 CONECT C7 2 C20 N27 CONECT N27 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 O11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H23 1 O23 END HET 697 28 HETNAM 697 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRI HETNAM 2 697 LE FORMUL 697 C15 H9 N1 O3 RESIDUE 698 62 CONECT O24 1 C22 CONECT C22 3 O24 O1 C15 CONECT O1 2 C22 H1 CONECT C15 4 C22 C14 C16 H15 CONECT C14 4 C15 C20 N12 H14 CONECT C20 3 C14 N1 S1 CONECT N1 2 C20 C28 CONECT C28 3 N1 C27 H28 CONECT C27 3 C28 S1 H27 CONECT S1 2 C20 C27 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C33 C34 N12 CONECT C33 4 C17 C37 H331 H332 CONECT C37 4 C33 C40 C44 H37 CONECT C40 4 C37 H401 H402 H403 CONECT C44 4 C37 H441 H442 H443 CONECT C34 3 C17 O35 O36 CONECT O35 1 C34 CONECT O36 2 C34 H36 CONECT N12 3 C14 C17 C11 CONECT C11 3 N12 O13 C5 CONECT O13 1 C11 CONECT C5 3 C11 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 HA CONECT C2 3 C3 C1 C51 CONECT C51 4 C2 C9 C8 C7 CONECT C9 4 C51 H9C1 H9C2 H9C3 CONECT C8 4 C51 H8C1 H8C2 H8C3 CONECT C7 4 C51 H7C1 H7C2 H7C3 CONECT H1 1 O1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 C37 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H36 1 O36 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HA 1 C1 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET 698 62 HETNAM 698 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-TH HETNAM 2 698 IAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID FORMUL 698 C24 H30 N2 O5 S1 RESIDUE 699 54 CONECT F54 1 C51 CONECT C51 4 F54 F52 F53 C2 CONECT F52 1 C51 CONECT F53 1 C51 CONECT C2 3 C51 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 C11 CONECT C11 3 C5 O13 N12 CONECT O13 1 C11 CONECT N12 3 C11 C17 C14 CONECT C17 4 N12 C34 C33 C16 CONECT C34 3 C17 O36 O35 CONECT O36 2 C34 H36 CONECT O35 1 C34 CONECT C33 4 C17 C37 H331 H332 CONECT C37 4 C33 C44 C40 H37 CONECT C44 4 C37 H441 H442 H443 CONECT C40 4 C37 H401 H402 H403 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C22 C14 H15 CONECT C22 3 C15 O25 O24 CONECT O25 2 C22 H25 CONECT O24 1 C22 CONECT C14 4 N12 C15 C20 H14 CONECT C20 3 C14 S29 C26 CONECT S29 2 C20 C28 CONECT C26 3 C20 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 S29 C27 H28 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H15 1 C15 CONECT H25 1 O25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H27 1 C27 END HET 699 54 HETNAM 699 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETH HETNAM 2 699 YL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID FORMUL 699 C22 H22 F3 N1 O5 S1 RESIDUE 6AB 17 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 6AB 17 HETNAM 6AB 6-AMINOBENZOIC ACID FORMUL 6AB C7 H7 N1 O2 RESIDUE 6AP 17 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 6AP 17 HETSYN 6AP 2,6-DIAMINOPURINE HETNAM 6AP 9H-PURINE-2,6-DIAMINE FORMUL 6AP C5 H6 N6 RESIDUE 6C3 37 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C8 C15 CONECT C8 3 C7 C9 C17 CONECT C9 3 C8 N1 O1 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C7 C10 C14 CONECT C16 3 C17 C18 H16 CONECT C19 4 C18 H191 H192 H193 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C1 C9 HN1 CONECT CL1 1 C4 CONECT O1 1 C9 CONECT C17 3 C8 C16 O2 CONECT O2 2 C17 N2 CONECT N2 2 O2 C18 CONECT C18 3 C16 C19 N2 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 END HET 6C3 37 HETNAM 6C3 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1 HETNAM 2 6C3 H)-ONE FORMUL 6C3 C19 H13 Cl1 N2 O2 RESIDUE 6CA 70 CONECT O35 1 C33 CONECT C33 3 O35 O34 C32 CONECT O34 2 C33 H34 CONECT C32 3 C33 C36 C31 CONECT C36 3 C32 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C31 H39 CONECT C31 3 C32 C39 N30 CONECT N30 3 C31 C27 H30 CONECT C27 3 N30 C28 C26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C29 C25 O23 CONECT O23 2 C24 C22 CONECT C22 4 O23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C11 CONECT C11 3 O16 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 C5 CONECT C5 3 C8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 C1 CONECT C1 3 C2 O14 O15 CONECT O14 2 C1 H14 CONECT O15 1 C1 CONECT H34 1 O34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H30 1 N30 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H14 1 O14 END HET 6CA 70 HETNAM 6CA 4'-{6-[4-(2-CARBOXYPHENYLAMINO)-PHENOXY]-HEXYLOXY}-BIPH HETNAM 2 6CA ENYL-4-CARBOXYLIC ACID FORMUL 6CA C32 H31 N1 O6 RESIDUE 6CL 28 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CZ NZ HE CONECT CZ 3 CE OH1 OH2 CONECT OH1 1 CZ CONECT OH2 2 CZ HH2 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 CE CONECT HH2 1 OH2 CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HXT 1 OXT END HET 6CL 28 HETNAM 6CL 6-CARBOXYLYSINE FORMUL 6CL C7 H15 N2 O4 1+ RESIDUE 6CP 45 CONECT C2 3 N1 N3 N2 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 CL1 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 3 C8 C5 H7 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT CL1 1 C19 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H7 1 N7 CONECT H2 1 N2 CONECT H18 1 C18 END HET 6CP 45 HETNAM 6CP 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE FORMUL 6CP C18 H20 Cl1 N5 O1 RESIDUE 6CS 21 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 2 CA CAI CONECT CAI 3 N CAA NAG CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT NAG 3 CAI CG2 HN CONECT CG2 4 NAG CB HG21 HG22 CONECT CB 4 CA CG2 OG1 HB CONECT OG1 2 CB HOG1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN 1 NAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HB 1 CB CONECT HOG1 1 OG1 END HET 6CS 21 HETNAM 6CS (4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE HETNAM 2 6CS -4-CARBOXYLIC ACID FORMUL 6CS C6 H10 N2 O3 RESIDUE 6CT 41 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HO1P CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' C' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' N1 C' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT C' 4 C4' C1' CM' H' CONECT CM' 4 C' HM'1 HM'2 HM'3 CONECT HO1P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT H' 1 C' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 6CT 41 HETNAM 6CT PHOSPHORIC ACID MONO-[5-HYDROXYMETHYL-2-METHYL-3-THYMIN HETNAM 2 6CT YL-CYCLOPENTYLMETHYL]ESTER GROUP FORMUL 6CT C12 H19 N2 O7 P1 RESIDUE 6CW 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 CG NE1 HD1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CLL CZ3 CONECT CLL 1 CH2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE3 1 CE3 CONECT HE1 1 NE1 CONECT HD1 1 CD1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET 6CW 27 HETNAM 6CW 6-CHLORO-L-TRYPTOPHAN FORMUL 6CW C11 H11 Cl1 N2 O2 RESIDUE 6DE 34 CONECT O14 1 C13 CONECT C13 3 O14 O15 C12 CONECT O15 2 C13 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C12 3 C13 C18 C10 CONECT C18 3 C12 C19 N1 CONECT C19 4 C18 H191 H192 H193 CONECT C10 3 C12 C11 N9 CONECT C11 4 C10 H111 H112 H113 CONECT N9 2 C10 N1 CONECT N1 3 C18 N9 C2 CONECT C2 3 N1 C3 C8 CONECT C3 3 C2 CL4 C5 CONECT CL4 1 C3 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 6DE 34 HETNAM 6DE 1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLI HETNAM 2 6DE C ACID ETHYL ESTER FORMUL 6DE C14 H15 Cl1 N2 O2 RESIDUE 6EA 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C11 3 C4 C12 N16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 N16 C22 CONECT N16 2 C11 C15 CONECT C19 3 C14 C20 O25 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C15 N21 H22 CONECT O25 2 C19 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 N30 C31 H27 CONECT N30 3 C27 H301 H302 CONECT C31 4 C27 C33 H311 H312 CONECT C33 3 C31 C36 C39 CONECT C36 3 C33 N37 H36 CONECT N37 3 C36 C38 H37 CONECT C38 3 N37 C39 C43 CONECT C39 3 C33 C38 C46 CONECT C43 3 C38 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C39 C45 H46 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 C36 CONECT H37 1 N37 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 END HET 6EA 51 HETNAM 6EA (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAP HETNAM 2 6EA HTYRIDIN-5-YLOXY)-EHYLAMINE FORMUL 6EA C24 H21 N5 O1 RESIDUE 6FA 87 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A O6 C7 CONECT O6 2 C6 HO6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P PA CONECT PA 4 O3P O1A O2A O5B CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4X CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5X CONECT C5X 3 N7A C6A C4X CONECT C6A 3 C5X N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4X CONECT C4X 3 N9A C5X N3A CONECT HN3 1 N3 CONECT HO6 1 O6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A END HET 6FA 87 HETNAM 6FA 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE FORMUL 6FA C27 H33 N9 O16 P2 RESIDUE 6GP 33 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 O8 O9 CONECT O8 1 C8 CONECT C9 4 O9 H91 H92 H93 CONECT O9 2 C8 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 6GP 33 HETNAM 6GP METHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE FORMUL 6GP C9 H15 N1 O8 RESIDUE 6HA 39 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C6' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' C6' N9 H1' CONECT C6' 4 O4' C1' H6'1 H6'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET 6HA 39 HETNAM 6HA 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(ADENIN-9-YL)-6'-O-PHOSP HETNAM 2 6HA HORYL-D-ARABINO-HEXITOL FORMUL 6HA C11 H16 N5 O6 P1 RESIDUE 6HC 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C6' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' C6' N1 H1' CONECT C6' 4 O4' C1' H6'1 H6'2 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 6HC 37 HETNAM 6HC 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(CYTOSIN-1-YL)-6'-O-PHOS HETNAM 2 6HC PHORYL-D-ARABINO-HEXITOL FORMUL 6HC C10 H16 N3 O7 P1 RESIDUE 6HE 69 CONECT FE 4 N A N B N C N D CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT N A 3 FE C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB N A C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA HO1A CONECT O2A 1 CGA CONECT N B 3 FE C1B C4B CONECT C1B 3 CHB N B C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC N B C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT N C 3 FE C1C C4C CONECT C1C 3 CHC N C C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD N C C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT N D 3 FE C1D C4D CONECT C1D 3 CHD N D C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA N D C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D HAD1 HAD2 HAD3 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HO1A 1 O1A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD END HET 6HE 69 HETNAM 6HE 6-METHY-6-DEPROPIONATEHEMIN FORMUL 6HE C32 H30 Fe1 N4 O2 RESIDUE 6HG 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C6' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' C6' N9 H1' CONECT C6' 4 O4' C1' H6'1 H6'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 6HG 40 HETNAM 6HG 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(GUANIN-9-YL)-6'-O-PHOSP HETNAM 2 6HG HORYL-D-ARABINO-HEXITOL FORMUL 6HG C11 H16 N5 O7 P1 RESIDUE 6HT 39 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C6' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' C6' N1 H1' CONECT C6' 4 O4' C1' H6'1 H6'2 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET 6HT 39 HETNAM 6HT 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(THYMIN-1-YL)-6'-O-PHOSP HETNAM 2 6HT HORYL-D-ARABINO-HEXITOL FORMUL 6HT C11 H17 N2 O8 P1 RESIDUE 6IA 52 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C12 HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C12 4 N6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET 6IA 52 HETNAM 6IA N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE FORMUL 6IA C15 H24 N5 O7 P1 RESIDUE 6IG 68 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 C20 HN3 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N5 H151 H152 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT C20 4 N3 C21 H201 H202 CONECT C21 4 C20 C25 H211 H212 CONECT C22 3 C23 C27 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 END HET 6IG 68 HETNAM 6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOL HETNAM 2 6IG IN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE FORMUL 6IG C27 H35 N5 O1 RESIDUE 6IN 52 CONECT C1 3 C2 C6 O41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C12 CONECT C6 3 C1 C5 H6 CONECT N10 3 C4 C7 C13 CONECT C7 3 N10 C12 C27 CONECT C12 3 C5 C7 C32 CONECT C13 4 N10 C14 H131 H132 CONECT C14 3 C13 C17 C21 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 H21 CONECT C27 4 C7 H271 H272 H273 CONECT C32 4 C12 C34 H321 H322 CONECT C34 3 C32 N37 O40 CONECT N37 3 C34 H371 H372 CONECT O40 1 C34 CONECT O41 2 C1 C42 CONECT C42 4 O41 C43 H421 H422 CONECT C43 4 C42 C46 H431 H432 CONECT C46 4 C43 C49 H461 H462 CONECT C49 3 C46 O52 O54 CONECT O52 2 C49 HXT CONECT O54 1 C49 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT HXT 1 O52 END HET 6IN 52 HETNAM 6IN 4-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY HETNAM 2 6IN )-BUTYRIC ACID FORMUL 6IN C22 H24 N2 O4 RESIDUE 6IP 33 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 N18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N18 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 3 C14 C16 HN15 CONECT C16 3 C12 N15 C17 CONECT C17 3 C9 C16 H17 CONECT N18 2 C2 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN15 1 N15 CONECT H17 1 C17 END HET 6IP 33 HETNAM 6IP 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE FORMUL 6IP C15 H15 N3 RESIDUE 6MA 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 C1 H61 CONECT C1 4 N6 H11 H12 H13 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET 6MA 39 HETNAM 6MA N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE FORMUL 6MA C11 H16 N5 O6 P1 RESIDUE 6MC 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 C1 H61 CONECT C1 4 N6 H11 H12 H13 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET 6MC 39 HETNAM 6MC CIS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE FORMUL 6MC C11 H16 N5 O6 P1 RESIDUE 6MI 42 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT N1M 3 C2M C8A C1' CONECT C2M 3 N1M O2M C3M CONECT O2M 1 C2M CONECT C3M 3 C2M N4M C3I CONECT N4M 2 C3M C4A CONECT C4A 3 N4M C8A C5M CONECT C8A 3 N1M C4A N8M CONECT N8M 3 C8A C7M H8M CONECT C7M 3 N8M N7M N6M CONECT N7M 3 C7M H7M1 H7M2 CONECT N6M 2 C7M C5M CONECT C5M 3 C4A N6M O5M CONECT O5M 1 C5M CONECT C3I 4 C3M H3I1 H3I2 H3I3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1M C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H3T CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H8M 1 N8M CONECT H7M1 1 N7M CONECT H7M2 1 N7M CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3T 1 O3' END HET 6MI 42 HETNAM 6MI 6-METHYL-8-(2-DEOXY-RIBOFURANOSYL)ISOXANTHOPTERIDINE FORMUL 6MI C12 H16 N5 O8 P1 RESIDUE 6MO 1 END HET 6MO 1 HETNAM 6MO MOLYBDENUM(VI) ION FORMUL 6MO Mo1 6+ RESIDUE 6MP 16 CONECT N9 2 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C7 C5 CONECT C7 4 C6 H71 H72 H73 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 H8 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 END HET 6MP 16 HETNAM 6MP 6-METHYLPURINE FORMUL 6MP C6 H6 N4 RESIDUE 6MR 50 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HNE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT N 3 CA SAZ HN CONECT SAZ 4 N OBE OAP CAY CONECT OBE 1 SAZ CONECT OAP 1 SAZ CONECT CAY 3 SAZ CAX CAO CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAX CAM HAW CONECT CAO 3 CAY CAN HAO CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAW CAN CAL CONECT CAL 3 CAM CAK CAV CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAK CAT HAJ CONECT CAT 3 CAJ I CAU CONECT I 1 CAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAL CAU HAV CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HNE1 1 NE1 CONECT HD1 1 CD1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN 1 N CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAU 1 CAU CONECT HAV 1 CAV END HET 6MR 50 HETNAM 6MR N-[(4'-IODOBIPHENYL-4-YL)SULFONYL]-D-TRYPTOPHAN FORMUL 6MR C23 H19 I1 N2 O4 S1 RESIDUE 6MT 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 C1 H61 CONECT C1 4 N6 H11 H12 H13 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET 6MT 39 HETNAM 6MT TRANS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE FORMUL 6MT C11 H16 N5 O6 P1 RESIDUE 6MZ 40 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT N9 3 C4 C8 C1' CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 C9 H6 CONECT C9 4 N6 H9C1 H9C2 H9 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT P 4 O1P O2P O5' O3P CONECT O3P 2 P H3P CONECT H2 1 C2 CONECT H1P 1 O1P CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT HB 1 O3' CONECT H3P 1 O3P CONECT H6 1 N6 CONECT H9 1 C9 END HET 6MZ 40 HETNAM 6MZ N6-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 6MZ C11 H16 N5 O7 P1 RESIDUE 6NA 20 CONECT CA 4 C CB HAC1 HAC2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG C6 HDC1 HDC2 CONECT C6 4 CD H6C1 H6C2 H6C3 CONECT OXT 2 C HXT CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT HXT 1 OXT END HET 6NA 20 HETNAM 6NA HEXANOIC ACID FORMUL 6NA C6 H12 O2 RESIDUE 6NH 38 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HN11 HN12 CONECT N2 2 C7 HN2 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C5' CONECT C5' 3 C8 C4' N1' CONECT C4' 3 C5' O4' C3' CONECT O4' 2 C4' H4' CONECT C3' 3 C4' N2' C1B CONECT N2' 3 C3' N1' H2' CONECT N1' 2 C5' N2' CONECT C1B 3 C3' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4' 1 O4' CONECT H2' 1 N2' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 6NH 38 HETNAM 6NH 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOL HETNAM 2 6NH E-5-CARBOXAMIDINE FORMUL 6NH C17 H14 N6 O1 RESIDUE 6NI 17 CONECT C6 3 C7 C5 N10 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 N1 CONECT C9 3 C8 C4 C3 CONECT C4 3 C9 C5 H41 CONECT C5 3 C6 C4 H51 CONECT N1 3 C8 N2 HN11 CONECT N2 2 N1 C3 CONECT C3 3 C9 N2 H31 CONECT N10 3 C6 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT H71 1 C7 CONECT H41 1 C4 CONECT H51 1 C5 CONECT HN11 1 N1 CONECT H31 1 C3 END HET 6NI 17 HETNAM 6NI 6-NITROINDAZOLE FORMUL 6NI C7 H5 N3 O2 RESIDUE 6NP 62 CONECT C1 3 N1 C4 N4 CONECT N1 2 C1 N2 CONECT N2 2 N1 C2 CONECT C2 3 N2 C3 C17 CONECT C3 3 C2 C5 C4 CONECT C5 3 C3 C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N3 H7 CONECT N3 2 C7 C8 CONECT C8 3 N3 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C4 3 C1 C3 H4 CONECT C10 4 C16 C27 H101 H102 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C11 C15 CONECT C17 3 C2 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C19 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C20 C25 H26 CONECT C27 4 C10 C28 N5 H27 CONECT C28 4 C27 N4 H281 H282 CONECT N4 3 C1 C28 C29 CONECT C29 4 N4 C30 H291 H292 CONECT C30 4 C29 N5 H301 H302 CONECT N5 3 C27 C30 HN5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN5 1 N5 END HET 6NP 62 HETNAM 6NP 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PY HETNAM 2 6NP RIDIN-4-YL)PYRAZINE FORMUL 6NP C30 H27 N5 RESIDUE 6OG 40 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 C CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT C 4 O6 H1 H2 H3 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT HOP3 1 OP3 END HET 6OG 40 HETNAM 6OG 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE FORMUL 6OG C11 H16 N5 O7 P1 RESIDUE 6PC 14 CONECT C1 3 C2 C6 N2 CONECT C3 3 C4 N2 H3 CONECT C4 3 C3 C5 H4 CONECT C2 3 C1 O1 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT N2 2 C1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET 6PC 14 HETSYN 6PC PICOLINIC ACID HETNAM 6PC PYRIDINE-2-CARBOXYLIC ACID FORMUL 6PC C6 H5 N1 O2 RESIDUE 6PE 60 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O8 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 C3 O6 H3 CONECT C3 4 C2 O4 H4 H5 CONECT O4 2 C3 C4 CONECT C4 3 O4 O5 C5 CONECT O5 1 C4 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 H14 H15 H16 CONECT O6 2 C2 C10 CONECT C10 3 O6 O7 C11 CONECT O7 1 C10 CONECT C11 4 C10 C12 H17 H18 CONECT C12 4 C11 C13 H19 H20 CONECT C13 4 C12 C14 H21 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 H25 H26 H27 CONECT O8 2 P1 C16 CONECT C16 4 O8 C17 H28 H29 CONECT C17 4 C16 N1 H30 H31 CONECT N1 3 C17 H32 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 N1 CONECT H33 1 N1 END HET 6PE 60 HETNAM 6PE 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE FORMUL 6PE C17 H33 N1 O8 P1 1- RESIDUE 6PG 30 CONECT C1 3 C2 O1A O1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1A 1 C1 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET 6PG 30 HETNAM 6PG 6-PHOSPHOGLUCONIC ACID FORMUL 6PG C6 H13 O10 P1 RESIDUE 6PL 137 CONECT C26 4 C25 H261 H262 H263 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C12 O11 O3 CONECT O11 1 C11 CONECT O3 2 C11 C3 CONECT C3 4 O3 C2 H31 H32 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N H51 H52 CONECT N 4 C5 C7 C8 C6 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C6 4 N H61 H62 H63 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET 6PL 137 HETSYN 6PL 1-PALMITOYL-2-STEAROYL-SN-GLYCERO-3-PHOSPHOCHOLINE HETNAM 6PL (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOX HETNAM 2 6PL Y)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-O HETNAM 3 6PL XIDE FORMUL 6PL C42 H85 N1 O8 P1 1+ RESIDUE 6PR 27 CONECT OAH 2 PAP HOAH CONECT PAP 4 OAH OAG OAE CAJ CONECT OAG 1 PAP CONECT OAE 2 PAP HOAE CONECT CAJ 4 PAP CAN HAJ1 HAJ2 CONECT CAN 3 CAJ OAD N CONECT OAD 1 CAN CONECT N 3 CAN CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD2 OD1 CONECT OD2 2 CG HOD2 CONECT OD1 1 CG CONECT C 3 CA O NAA CONECT O 1 C CONECT NAA 3 C HAA1 HAA2 CONECT HOAH 1 OAH CONECT HOAE 1 OAE CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOD2 1 OD2 CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET 6PR 27 HETSYN 6PR (PHOSPHONOACETYL)-L-ALPHA-ASPARAGINE HETNAM 6PR (S)-4-AMINO-4-OXO-3-(2-PHOSPHONOACETAMIDO)BUTANOIC ACID FORMUL 6PR C6 H11 N2 O7 P1 RESIDUE 6SA 129 CONECT CR1 4 CR2 OR1 OR5 HR1 CONECT CR2 4 CR1 CR3 OR2 HR2 CONECT CR3 4 CR2 CR4 OR3 HR3 CONECT CR4 4 CR3 CR5 OR4 HR4 CONECT CR5 4 CR4 CR6 OR5 HR5 CONECT CR6 4 CR5 OR6 HR61 HR62 CONECT OR1 2 CR1 CW6 CONECT OR2 2 CR2 H5 CONECT OR3 2 CR3 H4 CONECT OR4 2 CR4 CY1 CONECT OR5 2 CR1 CR5 CONECT OR6 2 CR6 HR6 CONECT CY1 4 OR4 CY2 OY5 HY1 CONECT CY2 4 CY1 CY3 OY2 HY2 CONECT CY3 4 CY2 CY4 OY3 HY3 CONECT CY4 4 CY3 CY5 NY4 H1 CONECT CY5 4 CY4 CY6 OY5 HY5 CONECT CY6 4 CY5 HY61 HY62 HY63 CONECT OY2 2 CY2 H3 CONECT OY3 2 CY3 H2 CONECT NY4 3 CY4 CQ1 HY4 CONECT OY5 2 CY1 CY5 CONECT CQ1 4 NY4 CQ2 CQ6 HQ1 CONECT CQ2 4 CQ1 OQ2 CQ3 HQ2 CONECT OQ2 2 CQ2 H10 CONECT CQ3 4 CQ2 OQ3 CQ4 HQ3 CONECT OQ3 2 CQ3 H11 CONECT CQ4 4 CQ3 OQ4 CQ5 HQ4 CONECT OQ4 2 CQ4 CP1 CONECT CQ5 3 CQ4 CQ6 CQ7 CONECT CQ6 3 CQ1 CQ5 HQ6 CONECT CQ7 4 CQ5 OQ7 HQ71 HQ72 CONECT OQ7 2 CQ7 HQ7 CONECT CW1 4 CW2 OW5 OW1 HW1 CONECT CW2 4 CW1 CW3 OW2 HW2 CONECT CW3 4 CW2 CW4 OW3 HW3 CONECT CW4 4 CW3 CW5 OW4 HW4 CONECT CW5 4 CW4 CW6 OW5 HW5 CONECT CW6 4 OR1 CW5 HW61 HW62 CONECT OW2 2 CW2 H7 CONECT OW3 2 CW3 H8 CONECT OW4 2 CW4 H9 CONECT OW5 2 CW1 CW5 CONECT OW1 2 CW1 H6 CONECT CP1 4 OQ4 CP2 OP5 HP1 CONECT CP2 4 CP1 CP3 OU2 HP2 CONECT CP3 4 CP2 CP4 OP3 HP3 CONECT CP4 4 CP3 CP5 OP4 HP4 CONECT CP5 4 CP4 CP6 OP5 HP5 CONECT CP6 4 CP5 OP6 HP61 HP62 CONECT OU2 2 CP2 HU2 CONECT OP3 2 CP3 H15 CONECT OP4 2 CP4 CV1 CONECT OP5 2 CP1 CP5 CONECT OP6 2 CP6 HP6 CONECT CV1 4 OP4 CV2 OV5 HV1 CONECT CV2 4 CV1 CV3 OV2 HV2 CONECT CV3 4 CV2 CV4 OV3 HV3 CONECT CV4 4 CV3 CV5 OV4 HV4 CONECT CV5 4 CV4 CV6 OV5 HV5 CONECT CV6 4 CV5 OV6 HV61 HV62 CONECT OV2 2 CV2 H14 CONECT OV3 2 CV3 H13 CONECT OV4 2 CV4 H12 CONECT OV5 2 CV1 CV5 CONECT OV6 2 CV6 HV6 CONECT HR1 1 CR1 CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR4 1 CR4 CONECT HR5 1 CR5 CONECT HR61 1 CR6 CONECT HR62 1 CR6 CONECT H5 1 OR2 CONECT H4 1 OR3 CONECT HR6 1 OR6 CONECT HY1 1 CY1 CONECT HY2 1 CY2 CONECT HY3 1 CY3 CONECT H1 1 CY4 CONECT HY5 1 CY5 CONECT HY61 1 CY6 CONECT HY62 1 CY6 CONECT HY63 1 CY6 CONECT H3 1 OY2 CONECT H2 1 OY3 CONECT HY4 1 NY4 CONECT HQ1 1 CQ1 CONECT HQ2 1 CQ2 CONECT H10 1 OQ2 CONECT HQ3 1 CQ3 CONECT H11 1 OQ3 CONECT HQ4 1 CQ4 CONECT HQ6 1 CQ6 CONECT HQ71 1 CQ7 CONECT HQ72 1 CQ7 CONECT HQ7 1 OQ7 CONECT HW1 1 CW1 CONECT HW2 1 CW2 CONECT HW3 1 CW3 CONECT HW4 1 CW4 CONECT HW5 1 CW5 CONECT HW61 1 CW6 CONECT HW62 1 CW6 CONECT H7 1 OW2 CONECT H8 1 OW3 CONECT H9 1 OW4 CONECT H6 1 OW1 CONECT HP1 1 CP1 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HU2 1 OU2 CONECT H15 1 OP3 CONECT HP6 1 OP6 CONECT HV1 1 CV1 CONECT HV2 1 CV2 CONECT HV3 1 CV3 CONECT HV4 1 CV4 CONECT HV5 1 CV5 CONECT HV61 1 CV6 CONECT HV62 1 CV6 CONECT H14 1 OV2 CONECT H13 1 OV3 CONECT H12 1 OV4 CONECT HV6 1 OV6 END HET 6SA 129 HETSYN 6SA 4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYR HETSYN 2 6SA ANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY HETSYN 3 6SA -3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO HETSYN 4 6SA -HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6) HETSYN 5 6SA -BETA-D-ARABINO-HEXOPYRANOSE HETNAM 6SA ACARBOSE DERIVED HEXASACCHARIDE FORMUL 6SA C37 H63 N1 O28 RESIDUE 6UL 122 CONECT CBP 4 CBN HBP1 HBP2 HBP3 CONECT CBN 4 CBP CAX HBN1 HBN2 CONECT CAX 4 CBN CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 4 CAY CBA HAZ1 HAZ2 CONECT CBA 4 CAZ CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 CBB CBD HBC1 HBC2 CONECT CBD 4 CBC CBE HBD1 HBD2 CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF CBH HBG1 HBG2 CONECT CBH 4 CBG CBI HBH1 HBH2 CONECT CBI 4 CBH CBJ HBI1 HBI2 CONECT CBJ 4 CBI CBK HBJ1 HBJ2 CONECT CBK 4 CBJ CBL HBK1 HBK2 CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CAW HBM1 HBM2 CONECT CAW 4 CBM CAV HAW1 HAW2 CONECT CAV 4 CAW CAU HAV1 HAV2 CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAS HAT1 HAT2 CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS OAQ HAR1 HAR2 CONECT OAQ 2 CAR CAP CONECT CAP 3 OAQ OBO CAO CONECT OBO 1 CAP CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAN 4 CAO CAM HAN1 HAN2 CONECT CAM 4 CAN CAL HAM1 HAM2 CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAH HAI1 HAI2 CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 4 CAE CAC HAD1 HAD2 CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBP3 1 CBP CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 6UL 122 HETNAM 6UL TETRACOSYL PALMITATE FORMUL 6UL C40 H80 O2 RESIDUE 6WO 2 CONECT W 1 O1 CONECT O1 1 W END HET 6WO 2 HETNAM 6WO OXO-TUNGSTEN(VI) FORMUL 6WO O1 W1 4+ RESIDUE 700 50 CONECT C10 4 C11 C17 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 H161 CONECT C17 4 C10 C18 N1 H171 CONECT C18 3 C17 O2 N3 CONECT O2 1 C18 CONECT N3 3 C18 C19 C22 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 C21 C22 H201 CONECT C21 3 C20 O3 O4 CONECT O3 1 C21 CONECT O4 2 C21 HO4 CONECT C22 4 N3 C20 H221 H222 CONECT N1 3 C17 C9 HN1 CONECT C9 3 N1 C8 O1 CONECT C8 3 C9 C7 N2 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 N2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C6 C4 H5 CONECT N2 3 C8 C1 HN2 CONECT O1 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT HO4 1 O4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN2 1 N2 END HET 700 50 HETSYN 700 CP403700, (S)-1-{2-[(5-CHLORO-1H-INDOLE-2-CARBONYL)-AMI HETSYN 2 700 NO]-3-PHENYL-PROPIONYL}-AZETIDINE-3-CARBOXYLATE HETNAM 700 [5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE HETNAM 2 700 -3-CARBOXYLIC ACID FORMUL 700 C22 H20 Cl1 N3 O4 RESIDUE 701 53 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 S6 CONECT C9 3 C4 C8 C6 CONECT C8 4 C9 H8C1 H8C2 H8C3 CONECT S1 4 O2 O1 N1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S6 2 C1 C4 CONECT C6 3 C9 S1 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H6 1 C6 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 END HET 701 53 HETNAM 701 (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2- HETNAM 2 701 MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE HETNAM 3 701 -1-SULFONAMIDE FORMUL 701 C18 H24 Cl1 N3 O5 S2 RESIDUE 703 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT C10 3 C5 S11 C14 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 C17 CONECT C13 3 C12 C14 N15 CONECT C14 3 C10 C13 H14 CONECT N15 3 C13 C16 C18 CONECT C16 3 N15 C17 C20 CONECT C17 3 C12 C16 H17 CONECT C18 3 N15 N19 S21 CONECT N19 3 C18 C20 C23 CONECT C20 3 C16 N19 O22 CONECT S21 1 C18 CONECT O22 1 C20 CONECT C23 4 N19 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 O29 H281 H282 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET 703 51 HETSYN 703 6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO- HETSYN 2 703 5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZ HETSYN 3 703 OL-7-ONE HETNAM 703 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO HETNAM 2 703 -4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6- HETNAM 3 703 ONE FORMUL 703 C21 H20 N4 O4 S2 RESIDUE 709 41 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 N14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C11 3 C4 N12 N13 CONECT N12 3 C11 H121 H122 CONECT N13 2 C11 H13 CONECT N14 3 C7 C15 H14 CONECT C15 3 N14 C16 O17 CONECT C16 3 C15 C18 C22 CONECT O17 1 C15 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O24 CONECT C22 3 C16 C21 C23 CONECT C23 4 C22 H231 H232 H233 CONECT O24 2 C21 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 O24 END HET 709 41 HETSYN 709 N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2-METHY HETSYN 2 709 LBENZAMIDE HETNAM 709 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL- HETNAM 2 709 BENZAMIDE FORMUL 709 C19 H17 N3 O2 RESIDUE 70U 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C5M 4 C5 C8 H71 H72 CONECT C8 3 C5M O8 O9 CONECT O8 1 C8 CONECT O9 2 C8 C9 CONECT C9 4 O9 H91 H92 H93 CONECT C1' 4 N1 C2' O4' H1' CONECT O2' 2 C2' HO2' CONECT C2' 4 C1' O2' C3' H2' CONECT O3' 2 C3' HO3' CONECT C3' 4 C2' O3' C4' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H1' 1 C1' CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT HO3' 1 O3' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 70U 43 HETNAM 70U 5-(O-METHYLACETO)-2-THIO-2-DEOXY-URIDINE-5'-MONOPHOSPHA HETNAM 2 70U TE FORMUL 70U C12 H17 N2 O10 P1 S1 RESIDUE 710 57 CONECT C 3 C1 C3 H CONECT C1 3 C C2 C24 CONECT C2 3 C1 C5 H2 CONECT C3 3 C C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C2 C4 N CONECT N 3 C5 N6 HN CONECT N6 2 N C7 CONECT C7 3 C4 N6 C8 CONECT C8 3 C7 N9 C10 CONECT N9 3 C8 C12 HN9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 N9 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 4 C15 N18 H171 H172 CONECT N18 3 C17 C19 C23 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 N18 C22 H231 H232 CONECT C24 3 C1 C25 N28 CONECT C25 3 C24 N26 C29 CONECT N26 2 C25 N27 CONECT N27 3 N26 N28 H27 CONECT N28 2 C24 N27 CONECT C29 4 C25 O H291 H292 CONECT O 2 C29 HO CONECT H 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN 1 N CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H27 1 N27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HO 1 O END HET 710 57 HETNAM 710 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZ HETNAM 2 710 OL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL FORMUL 710 C24 H25 N7 O1 RESIDUE 711 65 CONECT N1 2 C1 HN1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 HN21 HN2A CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 H11 CONECT C12 4 C6 N21 H121 H122 CONECT N21 3 C12 C21 C28 CONECT C21 3 N21 C22 N22 CONECT C22 4 C21 H221 H222 H223 CONECT N22 3 C21 C23 HN22 CONECT C23 3 N22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 O CONECT C27 3 C26 C28 H27 CONECT C28 3 N21 C23 C27 CONECT O 2 C26 C31 CONECT C31 4 O C32 C35 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 N31 H331 H332 CONECT N31 3 C33 C34 C36 CONECT C34 4 N31 C35 H341 H342 CONECT C35 4 C31 C34 H351 H352 CONECT C36 3 N31 N32 C37 CONECT N32 2 C36 HN32 CONECT C37 4 C36 H371 H372 H373 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN32 1 N32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET 711 65 HETSYN 711 ZK-806711 HETNAM 711 7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL-BE HETNAM 2 711 NZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID FORMUL 711 C27 H31 N6 O1 1+ RESIDUE 712 70 CONECT C 4 N C1 C3 C4 CONECT N 3 C HN1 HN2 CONECT C1 3 C O O2 CONECT O 2 C1 C33 CONECT O2 1 C1 CONECT C3 4 C H31A H32 H33 CONECT C4 4 C C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C9 H6 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C6 C7 H9 CONECT C10 3 C5 C8 H10 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C33 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 N17 CONECT N17 3 C16 S C24 CONECT C18 3 C12 N19 O20 CONECT N19 3 C18 C25 HN19 CONECT O20 1 C18 CONECT S 4 N17 C21 O22 O23 CONECT C21 4 S H211 H212 H213 CONECT O22 1 S CONECT O23 1 S CONECT C24 4 N17 H241 H242 H243 CONECT C25 4 N19 C26 C32 H25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C30 H27 CONECT C28 3 C29 C30 F CONECT C29 3 C28 C31 H29 CONECT C30 3 C27 C28 H30 CONECT C31 3 C26 C29 H31 CONECT C32 4 C25 H321 H322 H323 CONECT F 1 C28 CONECT C33 4 O C14 H331 H332 CONECT HN1 1 N CONECT HN2 1 N CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN19 1 N19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET 712 70 HETNAM 712 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[ME HETNAM 2 712 THYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLA HETNAM 3 712 LANINATE FORMUL 712 C28 H32 F1 N3 O5 S1 RESIDUE 715 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F9 CONECT C6 3 C1 C5 F46 CONECT F9 1 C5 CONECT F10 1 C2 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 C15 N20 H12 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 N19 O22 CONECT N19 3 C16 C25 C29 CONECT N20 3 C12 H201 H202 CONECT O22 1 C16 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C39 CONECT C28 3 N27 C29 N41 CONECT C29 4 N19 C28 H291 H292 CONECT C39 3 N27 N40 C42 CONECT N40 2 C39 N41 CONECT N41 2 C28 N40 CONECT C42 4 C39 F43 F44 F45 CONECT F43 1 C42 CONECT F44 1 C42 CONECT F45 1 C42 CONECT F46 1 C6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 END HET 715 43 HETNAM 715 (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRI HETNAM 2 715 AZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL) HETNAM 3 715 BUTAN-2-AMINE FORMUL 715 C16 H15 F6 N5 O1 RESIDUE 716 61 CONECT CX 3 CY CZ OX CONECT CY 4 CX N2 C3 HY CONECT CZ 3 CX N10 S13 CONECT OX 1 CX CONECT N2 3 CY C16 HN2 CONECT C3 4 CY C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N8 N9 CONECT N8 3 C7 HN81 HN82 CONECT N9 2 C7 HN9 CONECT N10 2 CZ C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 S13 H12 CONECT S13 2 CZ C12 CONECT N14 3 C15 C21 H14 CONECT C15 4 N14 C16 C18 H15 CONECT C16 3 N2 C15 O17 CONECT O17 1 C16 CONECT C18 4 C15 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 N14 C22 O23 CONECT C22 3 C21 O24 C25 CONECT O23 1 C21 CONECT O24 1 C22 CONECT C25 3 C22 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL31 CONECT C30 3 C25 C29 H30 CONECT CL31 1 C29 CONECT HY 1 CY CONECT HN2 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 716 61 HETNAM 716 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUAN HETNAM 2 716 IDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMID HETNAM 3 716 E FORMUL 716 C22 H27 Cl1 N6 O4 S1 RESIDUE 720 38 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CH HAC1 HAC2 CONECT CG 3 N2 N1 HG CONECT CE1 4 CZ HE11 HE12 HE13 CONECT CE2 4 CZ N1 HE21 HE22 CONECT CZ 4 CE1 CE2 HZC1 HZC2 CONECT CH 4 CA CM HHC1 HHC2 CONECT CM 4 CH CA2 HMC1 HMC2 CONECT CA2 4 CM CB2 C HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD3 N2 CONECT CD3 3 CG2 N1 HD3 CONECT N2 2 CG CG2 CONECT C 3 CA2 O OXT CONECT N1 3 CG CE2 CD3 CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HHC1 1 CH CONECT HHC2 1 CH CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HZC1 1 CZ CONECT HZC2 1 CZ CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HG 1 CG CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD3 1 CD3 CONECT HXT 1 OXT END HET 720 38 HETNAM 720 (2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTA HETNAM 2 720 NOIC ACID FORMUL 720 C12 H21 N3 O2 RESIDUE 730 74 CONECT S1 4 O39 O38 N12 C2 CONECT O39 1 S1 CONECT O38 1 S1 CONECT N12 3 S1 C13 HN12 CONECT C13 4 N12 C24 C14 H13 CONECT C24 3 C13 N26 O25 CONECT N26 3 C24 C31 C27 CONECT C31 4 N26 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 C32 C28 H29 CONECT C32 4 C29 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 C35 HN34 CONECT C35 3 N34 N37 N36 CONECT N37 2 C35 HN37 CONECT N36 3 C35 H361 H362 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 N26 C28 H271 H272 CONECT O25 1 C24 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C21 C18 CONECT C21 3 C19 N23 N22 CONECT N23 2 C21 HN23 CONECT N22 3 C21 H221 H222 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT C2 3 S1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C11 C4 CONECT C11 3 C5 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C4 H8 CONECT C4 3 C5 C8 C3 CONECT C3 3 C2 C4 H3 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN34 1 N34 CONECT HN37 1 N37 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H3 1 C3 END HET 730 74 HETNAM 730 (S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTH HETNAM 2 730 ALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE FORMUL 730 C28 H35 N7 O3 S1 RESIDUE 735 54 CONECT C1 4 C2 H34 H35 H36 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 C24 CONECT S5 2 C4 C6 CONECT C6 3 C2 S5 C7 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H41 CONECT C10 4 N9 C11 H42 H43 CONECT C11 3 C10 C12 C23 CONECT C12 3 C11 C13 H47 CONECT C13 3 C12 C14 H46 CONECT C14 3 C13 O15 C22 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 C18 C19 CONECT C17 4 C16 H48 H49 H50 CONECT C18 4 C16 H51 H52 H53 CONECT C19 3 C16 O20 O21 CONECT O20 2 C19 H54 CONECT O21 1 C19 CONECT C22 3 C14 C23 H45 CONECT C23 3 C11 C22 H44 CONECT C24 3 C4 C25 C29 CONECT C25 3 C24 C26 H40 CONECT C26 3 C25 C27 H39 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 C29 H38 CONECT C29 3 C24 C28 H37 CONECT C30 4 C27 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H37 1 C29 CONECT H38 1 C28 CONECT H39 1 C26 CONECT H40 1 C25 CONECT H41 1 N9 CONECT H42 1 C10 CONECT H43 1 C10 CONECT H44 1 C23 CONECT H45 1 C22 CONECT H46 1 C13 CONECT H47 1 C12 CONECT H48 1 C17 CONECT H49 1 C17 CONECT H50 1 C17 CONECT H51 1 C18 CONECT H52 1 C18 CONECT H53 1 C18 CONECT H54 1 O20 END HET 735 54 HETNAM 735 2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL HETNAM 2 735 ]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPAN HETNAM 3 735 OIC ACID FORMUL 735 C23 H21 F3 N2 O4 S1 RESIDUE 736 61 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C9 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C9 4 C3 C10 C24 H9 CONECT C10 3 C9 C11 C18 CONECT C11 3 C10 C12 C21 CONECT C12 3 C11 C13 N1 CONECT C13 3 C4 C12 H13 CONECT C18 3 C10 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 CL40 CONECT C21 3 C11 C20 H21 CONECT C24 4 C9 C25 C29 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 S1 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C24 C28 H291 H292 CONECT CL40 1 C20 CONECT S1 4 N27 O1 C15 O2 CONECT N1 3 C12 C2 C7 CONECT C2 4 N1 C8 H21A H22 CONECT C7 4 N1 C14 H71 H72 CONECT C8 4 C2 N3 H81 H82 CONECT C14 4 C7 N3 H141 H142 CONECT N3 3 C8 C14 HN3 CONECT O1 1 S1 CONECT C15 4 S1 H151 H152 H153 CONECT O2 1 S1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 736 61 HETNAM 736 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6- HETNAM 2 736 PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE FORMUL 736 C24 H29 Cl1 N4 O2 S1 RESIDUE 737 78 CONECT CX 3 CY CZ OX CONECT CY 4 CX N05 C06 HY CONECT CZ 3 CX N31 S34 CONECT OX 1 CX CONECT N05 3 CY C13 H05 CONECT C06 4 CY C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 N12 CONECT N11 3 C10 H111 H112 CONECT N12 2 C10 H12 CONECT C13 3 N05 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 N16 H151 H152 CONECT N16 3 C15 C17 C21 CONECT C17 3 N16 N18 C23 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 N22 CONECT C21 3 N16 C20 O30 CONECT N22 3 C20 C35 H22 CONECT C23 3 C17 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C29 CONECT C28 3 C23 C27 H28 CONECT C29 4 C27 H291 H292 H293 CONECT O30 1 C21 CONECT N31 2 CZ C32 CONECT C32 3 N31 C33 H32 CONECT C33 3 C32 S34 H33 CONECT S34 2 CZ C33 CONECT C35 4 N22 C36 H351 H352 CONECT C36 3 C35 C37 C45 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 N44 H43 CONECT N44 2 C43 C45 CONECT C45 3 C36 C40 N44 CONECT HY 1 CY CONECT H05 1 N05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 N09 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 C19 CONECT H22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 END HET 737 78 HETNAM 737 N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-2-{6-OXO- HETNAM 2 737 5-[(QUINOLIN-8-YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN- HETNAM 3 737 1-YL}-ACETAMIDE FORMUL 737 C32 H33 N9 O3 S1 RESIDUE 738 34 CONECT F19 1 C16 CONECT C16 3 F19 C18 C14 CONECT C18 3 C16 C21 H18 CONECT C21 3 C18 C20 H21 CONECT C20 3 C21 C17 H20 CONECT C17 3 C20 C14 H17 CONECT C14 3 C16 C17 C13 CONECT C13 3 C14 O15 N10 CONECT O15 1 C13 CONECT N10 3 C13 C5 HN10 CONECT C5 3 N10 C2 S7 CONECT C2 3 C5 C6 C1 CONECT C6 2 C2 N11 CONECT N11 1 C6 CONECT S7 2 C5 C3 CONECT C3 3 S7 C8 C1 CONECT C8 4 C3 C12 H81 H82 CONECT C12 4 C8 C9 H121 H122 CONECT C9 4 C12 C4 H91 H92 CONECT C4 4 C9 C1 H41 H42 CONECT C1 3 C2 C3 C4 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H17 1 C17 CONECT HN10 1 N10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H41 1 C4 CONECT H42 1 C4 END HET 738 34 HETNAM 738 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluo HETNAM 2 738 robenzamide FORMUL 738 C16 H13 F1 N2 O1 S1 RESIDUE 739 73 CONECT CBC 4 SCC CAC HBC1 HBC2 CONECT SCC 2 CBC HCC CONECT CC 4 CAC NI HCC1 HCC2 CONECT NC 3 CAC HNC1 HNC2 CONECT CAC 4 CBC CC NC HAC CONECT NI 3 CC CAI HNI CONECT CAI 4 NI CBI CI HAI CONECT CBI 4 CAI CCI CDI HBI CONECT CCI 4 CBI HCI1 HCI2 HCI3 CONECT CDI 4 CBI CEI HDI1 HDI2 CONECT CEI 4 CDI HEI1 HEI2 HEI3 CONECT CI 4 CAI O'F HI1 HI2 CONECT O'F 2 CI CAF CONECT CAF 4 O'F CBF CF HAF CONECT CBF 4 CAF CCF HBF1 HBF2 CONECT CCF 3 CBF CDF CEF CONECT CDF 3 CCF CFF HDF CONECT CEF 3 CCF CGF HEF CONECT CFF 3 CDF CHF HFF CONECT CGF 3 CEF CHF HGF CONECT CHF 3 CFF CGF HHF CONECT CF 3 CAF OF NM CONECT OF 1 CF CONECT NM 3 CF CAM HNM CONECT CAM 4 NM CBM CM HAM CONECT CBM 4 CAM CCM HBM1 HBM2 CONECT CCM 4 CBM SDM HCM1 HCM2 CONECT SDM 4 CCM ODM OEM CEM CONECT ODM 1 SDM CONECT OEM 1 SDM CONECT CEM 4 SDM HEM1 HEM2 HEM3 CONECT CM 3 CAM O OXT CONECT O 2 CM HO CONECT OXT 1 CM CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HCC 1 SCC CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HNC1 1 NC CONECT HNC2 1 NC CONECT HAC 1 CAC CONECT HNI 1 NI CONECT HAI 1 CAI CONECT HBI 1 CBI CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HCI3 1 CCI CONECT HDI1 1 CDI CONECT HDI2 1 CDI CONECT HEI1 1 CEI CONECT HEI2 1 CEI CONECT HEI3 1 CEI CONECT HI1 1 CI CONECT HI2 1 CI CONECT HAF 1 CAF CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HDF 1 CDF CONECT HEF 1 CEF CONECT HFF 1 CFF CONECT HGF 1 CGF CONECT HHF 1 CHF CONECT HNM 1 NM CONECT HAM 1 CAM CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT HEM1 1 CEM CONECT HEM2 1 CEM CONECT HEM3 1 CEM CONECT HO 1 O END HET 739 73 HETSYN 739 L-739,750 HETNAM 739 2(S)-{2(S)-[2(R)-AMINO-3-MERCAPTO]PROPYLAMINO-3(S)-METH HETNAM 2 739 YL}PENTYLOXY-3-PHENYLPROPIONYLMETHIONINE SULFONE FORMUL 739 C23 H39 N3 O6 S2 RESIDUE 73Q 28 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 N1 C12 CONECT N1 2 C2 N2 CONECT N2 3 N1 C3 C4 CONECT C3 4 N2 H31 H32 H33 CONECT C4 3 N2 N3 C12 CONECT N3 3 C4 O1 C5 CONECT O1 2 N3 HO1 CONECT C5 3 N3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 CL C9 CONECT CL 1 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 O2 C12 CONECT O2 1 C11 CONECT C12 3 C2 C4 C11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 END HET 73Q 28 HETNAM 73Q 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO HETNAM 2 73Q [3,4-B]QUINOLIN-4-ONE FORMUL 73Q C12 H10 Cl1 N3 O2 RESIDUE 73V 69 CONECT C19 4 C18 H191 H192 H193 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 N3 H171 H172 CONECT N3 3 C17 C16 HN3 CONECT C10 3 C15 C11 C9 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C9 4 C10 O7 H91 H92 CONECT O1 2 C3 C2 CONECT C3 4 O1 C4 C2 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT C2 4 O1 C3 C16 H2 CONECT C16 3 N3 C2 O2 CONECT O2 1 C16 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C20 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C20 4 C5 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 H231 H232 H233 CONECT N2 3 C6 C7 C24 CONECT C7 4 N2 C8 C26 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C9 C8 CONECT O6 1 C8 CONECT C26 4 C7 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 N2 C25 H241 H242 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H7 1 C7 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 END HET 73V 69 HETSYN 73V CA073, N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)- HETSYN 2 73V L-ISOLEUCYL-L-PROLINE BENZYL ESTER HETNAM 73V BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL HETNAM 2 73V }CARBONYL)-L-ISOLEUCYL-L-PROLINATE FORMUL 73V C25 H35 N3 O6 RESIDUE 744 46 CONECT C1 4 C2 C6 H8 H1 CONECT C2 4 C1 C3 H2 H10 CONECT C3 4 C2 C4 N11 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C1 C5 H7 H6 CONECT C7 3 C8 N11 O15 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 C15 HN13 CONECT O14 1 C12 CONECT O15 1 C7 CONECT C15 3 N13 C20 C16 CONECT C20 3 C15 C23 C19 CONECT C23 4 C20 H231 H232 H233 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 CL1 C16 CONECT CL1 1 C17 CONECT C16 3 C15 C17 H16 CONECT HN13 1 N13 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H7 1 C6 CONECT H6 1 C6 CONECT H8 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C2 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 744 46 HETNAM 744 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRR HETNAM 2 744 OLIDINE-3-CARBOXAMIDE FORMUL 744 C18 H23 Cl1 N2 O2 RESIDUE 745 40 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C4 C12 H13 CONECT C17 3 C12 N18 N19 CONECT N18 2 C17 H18 CONECT N19 3 C17 H191 H192 CONECT C23 4 C1 C24 C7 H23 CONECT C24 4 C23 C25 C7 H24 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C7 4 C23 C24 H71 H72 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H71 1 C7 CONECT H72 1 C7 END HET 745 40 HETNAM 745 TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDI HETNAM 2 745 NE FORMUL 745 C20 H18 N2 RESIDUE 74M 59 CONECT C2 4 O1 C3 C10 H2 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C14 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C14 4 C5 C16 C15 H14 CONECT C16 4 C14 C17 H161 H162 CONECT C15 4 C14 H151 H152 H153 CONECT C17 4 C16 H171 H172 H173 CONECT N2 3 C6 C7 C18 CONECT C7 4 N2 C8 C20 H7 CONECT C8 3 C7 O6 O7 CONECT O6 1 C8 CONECT C20 4 C7 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 N2 C19 H181 H182 CONECT O7 2 C8 C9 CONECT C9 4 O7 H91 H92 H93 CONECT N3 3 C11 C10 HN3 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C10 3 C2 N3 O2 CONECT O2 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H7 1 C7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 74M 59 HETSYN 74M CA074ME, N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL HETSYN 2 74M )-L-ISOLEUCYL-L-PROLINE METHYL ESTER HETNAM 74M METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL HETNAM 2 74M }CARBONYL)-L-ISOLEUCYL-L-PROLINATE FORMUL 74M C19 H31 N3 O6 RESIDUE 750 99 CONECT C1 4 O2 C6 HC11 HC12 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 HC31 HC32 CONECT C4 4 C3 N5 HC41 HC42 CONECT N5 3 C4 C6 C7 CONECT C6 4 C1 N5 HC61 HC62 CONECT C7 4 N5 C8 HC71 HC72 CONECT C8 4 C7 O9 HC81 HC82 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 O18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C12 C17 H16 CONECT C17 3 C16 O18 C19 CONECT O18 2 C13 C17 CONECT C19 3 C17 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C27 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 C26 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C27 3 C22 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H29 CONECT C30 4 N29 C37 C31 H30 CONECT O32 1 C31 CONECT C33 4 N34 C31 H331 H332 CONECT N34 3 C33 C35 C38 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C30 C36 H371 H372 CONECT C38 3 N34 O39 C40 CONECT O39 1 C38 CONECT C40 4 C38 C41 H401 H402 CONECT C41 3 C40 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 C47 CONECT C46 3 C41 C45 H46 CONECT C47 3 C45 C48 N52 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 N52 H51 CONECT N52 2 C47 C51 CONECT C31 3 C30 O32 C33 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 END HET 750 99 HETNAM 750 5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID HETNAM 2 750 ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)A HETNAM 3 750 CETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE FORMUL 750 C40 H47 N5 O7 RESIDUE 75V 48 CONECT C9 3 O2 O3 C2 CONECT O2 1 C9 CONECT O3 2 C9 C10 CONECT C10 4 O3 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C4 3 C3 O4 N1 CONECT C3 4 C4 C2 O1 H3 CONECT C2 4 C9 C3 O1 H2 CONECT O1 2 C3 C2 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C12 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C12 4 C5 C14 C13 H12 CONECT C14 4 C12 C15 H141 H142 CONECT C13 4 C12 H131 H132 H133 CONECT C15 4 C14 H151 H152 H153 CONECT N2 3 C6 C7 HN2 CONECT C7 4 N2 C8 C16 H7 CONECT C8 3 C7 O6 O7 CONECT O6 2 C8 HO6 CONECT C16 4 C7 H161 H162 H163 CONECT O7 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET 75V 48 HETSYN 75V CA075, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 75V -ISOLEUCYL-L-ALANINE HETNAM 75V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I HETNAM 2 75V SOLEUCYL-L-ALANINE FORMUL 75V C15 H24 N2 O7 RESIDUE 760 42 CONECT C1 4 C2 C11 H12 H11 CONECT C2 4 C1 C3 H22A H21A CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C12 H42 H41 CONECT C5 3 C12 C13 N15 CONECT C6 3 C7 C13 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C14 H9 CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 C5 C11 CONECT C13 3 C5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT N15 3 C5 C17 H15 CONECT C17 4 N15 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22A 1 C2 CONECT H21A 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 760 42 HETSYN 760 9-N-PHENYLMETHYLAMINO-TACRINE HETNAM 760 9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE FORMUL 760 C20 H20 N2 RESIDUE 761 28 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C11 3 C3 C12 H111 CONECT C12 3 C11 C13 N20 CONECT C13 3 C12 C14 C17 CONECT C14 3 C4 C13 H141 CONECT C17 3 C13 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H19 CONECT N20 3 C12 C21 H20 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H111 1 C11 CONECT H141 1 C14 CONECT H19 1 O19 CONECT H20 1 N20 CONECT H25 1 O25 END HET 761 28 HETNAM 761 3-(OXALYL-AMINO)-NAPHTHALENE-2-CARBOXYLIC ACID FORMUL 761 C13 H9 N1 O5 RESIDUE 762 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 762 41 HETSYN 762 CRA_10762 HETNAM 762 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-Y HETNAM 2 762 L}-1,1'-BIPHENYL-2-OLATE FORMUL 762 C20 H15 Cl1 N4 O1 RESIDUE 76V 57 CONECT C10 4 C11 O3 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C9 3 O2 O3 C2 CONECT O2 1 C9 CONECT O3 2 C10 C9 CONECT C3 4 C2 O1 C4 H3 CONECT C2 4 C9 C3 O1 H2 CONECT O1 2 C3 C2 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C12 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C12 4 C5 C14 C13 H12 CONECT C14 4 C12 C15 H141 H142 CONECT C13 4 C12 H131 H132 H133 CONECT C15 4 C14 H151 H152 H153 CONECT N2 3 C6 C7 HN2 CONECT C7 4 N2 C8 C16 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C8 HO7 CONECT C16 4 C7 C18 C17 H16 CONECT C18 4 C16 C19 H181 H182 CONECT C17 4 C16 H171 H172 H173 CONECT C19 4 C18 H191 H192 H193 CONECT O6 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 76V 57 HETSYN 76V CA076, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 76V -ISOLEUCYL-L-ISOLEUCINE HETNAM 76V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I HETNAM 2 76V SOLEUCYL-L-ISOLEUCINE FORMUL 76V C18 H30 N2 O7 RESIDUE 771 58 CONECT C1 3 N1 N2 C2 CONECT N1 2 C1 H1N CONECT N2 3 C1 H2N1 H2N2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N3 C6 CONECT N3 3 C5 C8 HA CONECT C8 4 N3 C9 H8C1 H8C2 CONECT C15 4 C16 O3 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C21 3 C16 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C9 3 C8 C14 C10 CONECT C13 3 C14 C12 H13 CONECT C14 3 C9 C13 N4 CONECT N4 3 C14 S1 HB CONECT S1 4 N4 C22 O5 O4 CONECT C22 4 S1 H221 H222 H223 CONECT O5 1 S1 CONECT O4 1 S1 CONECT C12 3 C13 O3 C11 CONECT O3 2 C15 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 O2 CONECT O2 2 C11 C23 CONECT C23 4 O2 H231 H232 H233 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT H1N 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 N3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H13 1 C13 CONECT HB 1 N4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H10 1 C10 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H6 1 C6 CONECT H7 1 C7 END HET 771 58 HETNAM 771 4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLA HETNAM 2 771 MINO)-BENZAMIDINE FORMUL 771 C23 H26 N4 O4 S1 RESIDUE 772 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 O11 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C15 CONECT N10 2 C4 C9 CONECT O11 2 C5 P12 CONECT P12 4 O11 O13 O14 O17 CONECT O13 1 P12 CONECT O14 2 P12 H14 CONECT C15 2 C9 N16 CONECT N16 1 C15 CONECT O17 2 P12 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 O14 CONECT H17 1 O17 END HET 772 24 HETSYN 772 RU79072 HETNAM 772 2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE FORMUL 772 C10 H7 N2 O4 P1 RESIDUE 773 114 CONECT O3 2 C9 HO3 CONECT C9 4 O3 C8 C10 H9 CONECT C8 4 C9 O1 O2 H8 CONECT O1 2 C8 C12 CONECT C12 4 O1 C13 C11 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 N1 H10 CONECT N1 3 C10 C14 C15 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 N1 H151 H152 H153 CONECT O2 2 C8 C7 CONECT C7 4 O2 C5 C16 H7 CONECT C5 4 C7 C4 C6 H5 CONECT C4 3 C5 O10 C2 CONECT O10 1 C4 CONECT C2 4 C4 C1 C3 H2 CONECT C1 3 C2 O5 O4 CONECT O5 1 C1 CONECT O4 2 C1 C25 CONECT C25 4 O4 C42 C26 H25 CONECT C42 4 C25 C43 H421 H422 CONECT C43 4 C42 H431 H432 H433 CONECT C26 4 C25 O7 C23 C27 CONECT O7 2 C26 C24 CONECT C24 3 O7 O6 N2 CONECT O6 1 C24 CONECT N2 3 C24 C23 HN2 CONECT C23 4 C26 N2 C22 H23 CONECT C22 4 C23 C21 C41 H22 CONECT C21 3 C22 O9 C19 CONECT O9 1 C21 CONECT C19 4 C21 C20 C18 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C18 4 C19 C16 H181 H182 CONECT C16 4 C7 C18 O8 C17 CONECT O8 2 C16 C28 CONECT C28 4 O8 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C40 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C38 C34 CONECT C38 3 C33 N3 C37 CONECT N3 2 C38 C40 CONECT C40 3 C31 N3 H40 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT C17 4 C16 H171 H172 H173 CONECT C41 4 C22 H411 H412 H413 CONECT C27 4 C26 H271 H272 H273 CONECT C3 4 C2 H31 H32A H33 CONECT C6 4 C5 H61 H62 H63 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H25 1 C25 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H40 1 C40 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 773 114 HETSYN 773 ABT-773 HETNAM 773 CETHROMYCIN FORMUL 773 C42 H59 N3 O10 RESIDUE 778 49 CONECT N1 3 C2 C3 C4 CONECT C2 4 N1 C5 H21A H22 CONECT C3 4 N1 C7 H31 H32A CONECT C4 4 N1 C8 H41 H42 CONECT C5 4 C2 N9 H51 H52 CONECT C7 3 C3 N11 C12 CONECT C8 3 C4 N9 O13 CONECT N9 3 C5 C8 C14 CONECT N11 3 C7 C16 C17 CONECT C12 3 C7 N18 H12 CONECT O13 1 C8 CONECT C14 3 N9 C20 C21 CONECT C16 4 N11 C25 H161 H162 CONECT C17 3 N11 N18 H17 CONECT N18 2 C12 C17 CONECT C20 3 C14 C26 H20 CONECT C21 3 C14 C27 H21 CONECT C25 3 C16 C28 C29 CONECT C26 3 C20 C30 CL31 CONECT C27 3 C21 C30 H27 CONECT C28 3 C25 C32 H28 CONECT C29 3 C25 C33 H29 CONECT C30 3 C26 C27 H30 CONECT CL31 1 C26 CONECT C32 3 C28 C34 H32 CONECT C33 3 C29 C34 H33 CONECT C34 3 C32 C33 C35 CONECT C35 2 C34 N36 CONECT N36 1 C35 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 END HET 778 49 HETSYN 778 L-778,123 HETNAM 778 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}- HETNAM 2 778 1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE FORMUL 778 C22 H20 Cl1 N5 O1 RESIDUE 77B 73 CONECT C14 3 C13 C15 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C15 C9 CONECT C15 3 C14 C10 H15 CONECT C20 3 C19 C21 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 C23 CONECT C17 4 C18 N3 H171 H172 CONECT N3 3 C17 C16 HN3 CONECT C16 3 N3 C2 O2 CONECT C2 4 C16 O1 C3 H2 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT O2 1 C16 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C24 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C24 4 C5 C26 C25 H24 CONECT C26 4 C24 C27 H261 H262 CONECT C25 4 C24 H251 H252 H253 CONECT C27 4 C26 H271 H272 H273 CONECT N2 3 C6 C7 C28 CONECT C7 4 N2 C8 C30 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C8 C9 CONECT C9 4 C10 O7 H91 H92 CONECT O6 1 C8 CONECT C30 4 C7 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 N2 C29 H281 H282 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 END HET 77B 73 HETSYN 77B CA077, N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)- HETSYN 2 77B L-ISOLEUCYL-L-PROLINE BENZYL ESTER HETNAM 77B BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL HETNAM 2 77B }CARBONYL)-L-ISOLEUCYL-L-PROLINATE FORMUL 77B C29 H35 N3 O6 RESIDUE 780 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 780 41 HETSYN 780 CRA_7806 HETNAM 780 3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-B HETNAM 2 780 IPHENYL-2-OLATE FORMUL 780 C20 H16 N4 O1 RESIDUE 783 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' C3X CONECT C3X 4 O3' H31' H32' H33' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT H31' 1 C3X CONECT H32' 1 C3X CONECT H33' 1 C3X CONECT HC4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 783 46 HETSYN 783 CRA_14783 HETNAM 783 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1 HETNAM 2 783 '-BIPHENYL-2-OLATE FORMUL 783 C22 H19 N3 O2 RESIDUE 784 61 CONECT O18 1 C11 CONECT C11 3 O18 N12 C5 CONECT N12 3 C11 C19 C6 CONECT C19 4 N12 C21 H191 H192 CONECT C21 4 C19 C23 H211 H212 CONECT C23 4 C21 N29 H231 H232 CONECT N29 4 C23 C32 C31 C30 CONECT C32 4 N29 H321 H322 H323 CONECT C31 4 N29 H311 H312 H313 CONECT C30 4 N29 H301 H302 H303 CONECT C5 4 C11 C2 C7 H5 CONECT C2 4 C5 C6 C1 H2 CONECT C6 3 N12 C2 O13 CONECT O13 1 C6 CONECT C7 4 C5 C14 N3 H7 CONECT C14 4 C7 C15 H141 H142 CONECT C15 4 C14 C8 H151 H152 CONECT C8 4 C15 N3 H8C1 H8C2 CONECT N3 3 C7 C8 C1 CONECT C1 4 C2 N3 C4 H1 CONECT C4 3 C1 C10 C9 CONECT C10 3 C4 C17 H10 CONECT C17 3 C10 C20 H17 CONECT C20 3 C17 C22 C16 CONECT C22 3 C20 N25 N24 CONECT N25 2 C22 H25 CONECT N24 3 C22 H241 H242 CONECT C16 3 C20 C9 H16 CONECT C9 3 C4 C16 H9 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H25 1 N25 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H16 1 C16 CONECT H9 1 C9 END HET 784 61 HETNAM 784 [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLA HETNAM 2 784 MMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL} HETNAM 3 784 PHENYL) METHYLENE]AMMONIUM FORMUL 784 C22 H32 N5 O2 1+ RESIDUE 785 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' C3X CONECT C3X 4 O3' FV' FW' FX' CONECT FV' 1 C3X CONECT FW' 1 C3X CONECT FX' 1 C3X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC4' 1 C4' CONECT HC5' 1 C5' END HET 785 35 HETSYN 785 CRA_9785 HETNAM 785 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRI HETNAM 2 785 FLUOROMETHOXY)BENZENOLATE FORMUL 785 C15 H11 F3 N4 O2 RESIDUE 787 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 P8 P9 H7 CONECT P8 4 C7 O14 O15 O16 CONECT P9 4 C7 O11 O12 O13 CONECT O11 2 P9 H11 CONECT O12 2 P9 H12 CONECT O13 1 P9 CONECT O14 2 P8 H14 CONECT O15 1 P8 CONECT O16 2 P8 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H14 1 O14 CONECT H16 1 O16 END HET 787 25 HETSYN 787 RU78783 HETNAM 787 (PHENYL-PHOSPHONO-METHYL)-PHOSPHONIC ACID FORMUL 787 C7 H10 O6 P2 RESIDUE 789 28 CONECT C1 3 C2 C6 O26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 O25 CONECT C11 3 C10 C12 C13 CONECT C12 3 C4 C11 BR29 CONECT C13 3 C11 C15 C19 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT O24 2 C17 H24 CONECT O25 1 C10 CONECT O26 2 C1 H26 CONECT BR29 1 C12 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 O24 CONECT H26 1 O26 END HET 789 28 HETNAM 789 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE FORMUL 789 C15 H9 Br1 O3 RESIDUE 78A 60 CONECT N3 3 C10 C9 HN3 CONECT C10 4 N3 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C2 4 O1 C3 C9 H2 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C17 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C17 4 C5 C19 C18 H17 CONECT C19 4 C17 C20 H191 H192 CONECT C18 4 C17 H181 H182 H183 CONECT C20 4 C19 H201 H202 H203 CONECT N2 3 C6 C7 C21 CONECT C7 4 N2 C8 C23 H7 CONECT C8 3 C7 O6 O7 CONECT O6 2 C8 HO6 CONECT C23 4 C7 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 N2 C22 H211 H212 CONECT O7 1 C8 CONECT C9 3 N3 C2 O2 CONECT O2 1 C9 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 END HET 78A 60 HETSYN 78A CA078, N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)- HETSYN 2 78A L-ISOLEUCYL-L-PROLINE HETNAM 78A N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBON HETNAM 2 78A YL)-L-ISOLEUCYL-L-PROLINE FORMUL 78A C22 H29 N3 O6 RESIDUE 790 27 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 N5 C16 CONECT N5 3 C4 C6 HN5 CONECT C6 4 C1 N5 H61 H62 CONECT C13 3 C3 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C4 C15 O17 CONECT O17 2 C16 P18 CONECT P18 4 O17 O19 O20 O21 CONECT O19 2 P18 H19 CONECT O20 1 P18 CONECT O21 2 P18 H21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 O19 CONECT H21 1 O21 END HET 790 27 HETSYN 790 RU79073 HETNAM 790 1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHYDROGEN PHOSPHATE FORMUL 790 C9 H12 N1 O4 P1 RESIDUE 791 21 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 4 C4 C13 C14 H12 CONECT C13 3 C12 O16 O17 CONECT C14 3 C12 O18 O19 CONECT O16 2 C13 H16 CONECT O17 1 C13 CONECT O18 2 C14 H18 CONECT O19 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H16 1 O16 CONECT H18 1 O18 END HET 791 21 HETSYN 791 RU78191 HETNAM 791 2-PHENYLMALONIC ACID FORMUL 791 C9 H8 O4 RESIDUE 794 38 CONECT O35 2 C30 H35 CONECT C30 3 O35 O36 C19 CONECT O36 1 C30 CONECT C19 3 C30 O34 N18 CONECT O34 1 C19 CONECT N18 3 C19 C20 C11 CONECT C20 3 N18 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C31 CONECT C31 3 C25 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 H33 CONECT C11 3 N18 C12 C1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C2 H14 CONECT C2 3 C14 C1 C3 CONECT C1 3 C11 C2 C6 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H35 1 O35 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H33 1 O33 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET 794 38 HETSYN 794 COMPOUND 5, 2-(NAPHTHALEN-1-YL-OXALYL-AMINO)-BENZOIC AC HETSYN 2 794 ID HETNAM 794 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID FORMUL 794 C19 H13 N1 O5 RESIDUE 796 47 CONECT O23 1 C22 CONECT C22 3 O23 C18 N24 CONECT C18 3 C22 S1 C17 CONECT S1 2 C18 C15 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 S1 C16 C3 CONECT C3 3 C15 C2 N4 CONECT C2 3 C3 C1 H2 CONECT N4 2 C3 C5 CONECT C5 3 N4 N9 N6 CONECT N9 3 C5 C10 HN9 CONECT C10 4 N9 H101 H102 H103 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H1 CONECT N24 3 C22 C25 HN24 CONECT C25 4 N24 C27 C28 H25 CONECT C27 4 C25 N43 H271 H272 CONECT N43 3 C27 H431 H432 CONECT C28 4 C25 C30 H281 H282 CONECT C30 3 C28 C37 C33 CONECT C37 3 C30 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 CL4 C34 CONECT CL4 1 C35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C30 C34 CL2 CONECT CL2 1 C33 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H2 1 C2 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H1 1 C1 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H34 1 C34 END HET 796 47 HETSYN 796 NOVARTIS 273796 HETNAM 796 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METH HETNAM 2 796 YLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE FORMUL 796 C19 H19 Cl2 N5 O1 S1 RESIDUE 797 32 CONECT C1 3 C2 C6 C18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O17 CONECT C13 3 C4 C12 H13 CONECT O17 2 C12 H17 CONECT C18 3 C1 C19 N22 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 O21 C26 CONECT O21 2 C20 N22 CONECT N22 2 C18 O21 CONECT C23 3 C19 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O30 CONECT C26 3 C20 C25 H26 CONECT O30 2 C25 H30 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 O17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H30 1 O30 END HET 797 32 HETNAM 797 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL FORMUL 797 C17 H11 N1 O3 RESIDUE 7A8 27 CONECT C5 4 C6 C10 H51 H52 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C13 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 N12 H10 CONECT N12 3 C10 C14 C15 CONECT C13 4 C7 H131 H132 H133 CONECT C14 4 N12 H141 H142 H143 CONECT C15 4 N12 H151 H152 H153 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 7A8 27 HETSYN 7A8 (4R)-7AZA-7,8-DIHYDROLIMONENE HETNAM 7A8 (1R)-DIMETHYL-(4-METHYL-CYCLOHEX-3-ENYL)-AMINE FORMUL 7A8 C9 H17 N1 RESIDUE 7AD 46 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 C10 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 C11 C13 N1 CONECT N10 2 C12 C14 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT N1 3 C9 HN11 HN12 CONECT C10 3 C4 O1 N2 CONECT O1 1 C10 CONECT N2 3 C10 C15 HN2 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N3 H171 H172 CONECT N3 3 C17 C18 C19 CONECT C18 4 N3 H181 H182 H183 CONECT C19 4 N3 H191 H192 H193 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 7AD 46 HETNAM 7AD 9-AMINO-N-[3-(DIMETHYLAMINO)PROPYL]ACRIDINE-4-CARBOXAMI HETNAM 2 7AD DE FORMUL 7AD C19 H22 N4 O1 RESIDUE 7AP 29 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN1 HN3 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN2 HN4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C1' CONECT C7 3 C6 N8 H77 CONECT N8 2 C8A C7 CONECT C1' 4 C6 O1' C2' H1'' CONECT O1' 2 C1' HO2 CONECT C2' 4 C1' O2' C3' H2'' CONECT O2' 2 C2' HO1 CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT H77 1 C7 CONECT H1'' 1 C1' CONECT H2'' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO1 1 O2' CONECT HO2 1 O1' CONECT HN1 1 N2 CONECT HN2 1 N4 CONECT HN3 1 N2 CONECT HN4 1 N4 END HET 7AP 29 HETSYN 7AP 4-AMINOBIOPTERIN HETNAM 7AP (1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL FORMUL 7AP C9 H12 N6 O2 RESIDUE 7CA 69 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 C8 CONECT C8 3 C7 O2 C9 CONECT O2 2 C8 C12 CONECT C9 3 C8 C10 O5 CONECT C10 3 C9 C11 O3 CONECT C11 3 C10 C12 C13 CONECT C12 3 O2 C11 C16 CONECT O3 1 C10 CONECT C13 3 C11 C14 O4 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O10 CONECT C16 3 C12 C15 C17 CONECT O4 2 C13 HO4 CONECT O10 2 C15 HO10 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT O5 2 C9 C22 CONECT C22 4 O5 O6 C23 H22 CONECT O6 2 C22 C26 CONECT C23 4 C22 O7 C24 H23 CONECT O7 2 C23 HO7 CONECT C24 4 C23 O8 C25 H24 CONECT O8 2 C24 HO8 CONECT C25 4 C24 O9 C26 H25 CONECT O9 2 C25 HO9 CONECT C26 4 O6 C25 C27 H26 CONECT C27 4 C26 H271 H272 H273 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT HO4 1 O4 CONECT HO10 1 O10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO7 1 O7 CONECT H24 1 C24 CONECT HO8 1 O8 CONECT H25 1 C25 CONECT HO9 1 O9 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 7CA 69 HETSYN 7CA ICARISID II HETNAM 7CA 5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-O HETNAM 2 7CA XO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE FORMUL 7CA C27 H32 O10 RESIDUE 7CK 40 CONECT O27 2 C25 HO27 CONECT O26 1 C25 CONECT C25 3 O27 O26 C7 CONECT C7 3 C25 N6 C22 CONECT N6 3 C7 C5 HN6 CONECT C22 3 C7 C21 C23 CONECT C21 3 C22 C18 C20 CONECT C18 3 C21 N12 C17 CONECT N12 3 C18 C19 HN12 CONECT C19 3 N12 C20 C11 CONECT C20 3 C21 C19 C8 CONECT C8 3 C20 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C19 C10 H11 CONECT O24 2 C5 HO24 CONECT C5 3 N6 O24 C23 CONECT C23 3 C22 C5 C16 CONECT C16 3 C23 C17 C15 CONECT C17 3 C18 C16 N13 CONECT N13 3 C17 C14 HN13 CONECT C14 3 N13 C15 C1 CONECT C15 3 C16 C14 C4 CONECT C4 3 C15 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C14 C2 H1 CONECT HO27 1 O27 CONECT HO24 1 O24 CONECT HN13 1 N13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN12 1 N12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN6 1 N6 END HET 7CK 40 HETSYN 7CK 7-HYDROXY-12,13-DIHYDRO-6H-INDOLO[2,3-A]PYRROLO[3,4-C]C HETSYN 2 7CK ARBAZOLE-5-CARBOXYLIC ACID HETNAM 7CK 7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrro HETNAM 2 7CK lo[3,4-c]carbazole FORMUL 7CK C21 H13 N3 O3 RESIDUE 7CP 43 CONECT C1L 4 C1J C1Y H1L H1LA CONECT C1J 4 C1L N1W H1J H1JA CONECT N1W 3 C1J C1A C1K CONECT C1A 4 N1W H1A H1AA H1AB CONECT C1K 4 N1W C1M H1K H1KA CONECT C1M 4 C1K C1Y H1M H1MA CONECT C1Y 4 C1L C1M N1N C1V CONECT N1N 3 C1Y C1O HN1N CONECT C1O 3 N1N O1D C1R CONECT O1D 1 C1O CONECT C1R 3 C1O N1X C1S CONECT N1X 3 C1R C1B C1U CONECT C1B 4 N1X H1B H1BA H1BB CONECT C1U 3 N1X C1Q C1T CONECT C1Q 3 C1U CL1F C1P CONECT CL1F 1 C1Q CONECT C1P 3 C1Q CL1E C1H CONECT CL1E 1 C1P CONECT C1H 3 C1P C1I H1H CONECT C1I 3 C1H C1T H1I CONECT C1T 3 C1U C1I C1S CONECT C1S 3 C1R C1T C1V CONECT C1V 4 C1Y C1S C1G H1V CONECT C1G 2 C1V N1C CONECT N1C 1 C1G CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1J 1 C1J CONECT H1JA 1 C1J CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT HN1N 1 N1N CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1H 1 C1H CONECT H1I 1 C1I CONECT H1V 1 C1V END HET 7CP 43 HETNAM 7CP (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydr HETNAM 2 7CP ospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile FORMUL 7CP C18 H18 Cl2 N4 O1 RESIDUE 7DA 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 C8 H7 CONECT C8 3 N9 C7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H1 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET 7DA 37 HETNAM 7DA 7-DEAZA-2'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL 7DA C11 H15 N4 O6 P1 RESIDUE 7DE 36 CONECT O21 1 N19 CONECT N19 3 O21 O20 C12 CONECT O20 1 N19 CONECT C12 3 N19 C13 C11 CONECT C13 3 C12 C1 H13 CONECT C11 3 C12 C3 H11 CONECT C3 3 C11 C2 N4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C13 C2 H1 CONECT N4 3 C3 C5 N10 CONECT C5 3 N4 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 C8 C14 CONECT C8 3 C7 N10 C9 CONECT N10 2 N4 C8 CONECT C9 4 C8 H91 H92 H93 CONECT C14 3 C7 O18 O15 CONECT O18 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 7DE 36 HETNAM 7DE 3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC HETNAM 2 7DE ACID ETHYL ESTER FORMUL 7DE C14 H15 N3 O4 RESIDUE 7DG 17 CONECT N9 2 C8 C4 CONECT C8 3 N9 C7 H8 CONECT C7 4 C8 C5 H71 H72 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 7DG 17 HETNAM 7DG 7-DEAZAGUANINE FORMUL 7DG C6 H6 N4 O1 RESIDUE 7GP 36 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 O8 O9 CONECT O8 1 C8 CONECT C9 4 O9 C10 H91 H92 CONECT O9 2 C8 C9 CONECT C10 4 C9 H101 H102 H103 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 7GP 36 HETNAM 7GP ETHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE FORMUL 7GP C10 H17 N1 O8 RESIDUE 7GU 38 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 C8 H7 CONECT C8 3 N9 C7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET 7GU 38 HETNAM 7GU 7-DEAZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL 7GU C11 H15 N4 O7 P1 RESIDUE 7HE 69 CONECT FE 4 N A N B N C N D CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT N A 3 FE C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB N A C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A HAA1 HAA2 HAA3 CONECT N B 3 FE C1B C4B CONECT C1B 3 CHB N B C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC N B C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT N C 3 FE C1C C4C CONECT C1C 3 CHC N C C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD N C C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT N D 3 FE C1D C4D CONECT C1D 3 CHD N D C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA N D C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD HO2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HO2D 1 O2D END HET 7HE 69 HETNAM 7HE 7-METHYL-7-DEPROPIONATEHEMIN FORMUL 7HE C32 H30 Fe1 N4 O2 RESIDUE 7HP 14 CONECT C9 3 C4 N8 H9 CONECT C4 3 C9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 HO6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 N8 HN7 CONECT N8 2 C9 N7 CONECT H9 1 C9 CONECT H2 1 C2 CONECT HO6 1 O6 CONECT HN7 1 N7 END HET 7HP 14 HETNAM 7HP 7-HYDROXY-PYRAZOLO[4,3-D]PYRIMIDINE FORMUL 7HP C5 H4 N4 O1 RESIDUE 7I2 22 CONECT N1 2 N2 C8 CONECT N2 3 N1 C3 C13 CONECT C3 3 N2 C9 H31 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 N10 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT N10 3 C7 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT C13 3 N2 N14 N15 CONECT N14 2 C13 H14 CONECT N15 3 C13 H151 H152 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H14 1 N14 CONECT H151 1 N15 CONECT H152 1 N15 END HET 7I2 22 HETNAM 7I2 7-NITROINDAZOLE-2-CARBOXAMIDINE FORMUL 7I2 C8 H7 N5 O2 RESIDUE 7IG 45 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C9 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 N5 CONECT N5 3 C12 C19 HN5 CONECT C13 3 C14 C18 F1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 F2 CONECT C18 3 C13 C17 H18 CONECT F1 1 C13 CONECT C19 4 N5 C15 H191 H192 CONECT F2 1 C17 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 7IG 45 HETNAM 7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDI HETNAM 2 7IG NE-2,4-DIAMINE FORMUL 7IG C19 H19 F2 N5 RESIDUE 7IN 60 CONECT O2 2 C3 HO2 CONECT C3 4 O2 C4 H31A H32 CONECT C4 4 C3 N5 C22 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 O21 CONECT C7 4 C6 N8 C19 H7 CONECT N8 3 C7 S9 HN8 CONECT S9 4 N8 C10 O17 O18 CONECT C10 4 S9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 1 S9 CONECT O18 1 S9 CONECT C19 4 C7 O20 H191 H192 CONECT O20 2 C19 H20 CONECT O21 1 C6 CONECT C22 3 C4 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 3 C29 N33 N34 CONECT N33 2 C32 H33 CONECT N34 3 C32 H341 H342 CONECT HO2 1 O2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 N33 CONECT H341 1 N34 CONECT H342 1 N34 END HET 7IN 60 HETNAM 7IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[(Z)-AMINO(IMINO)METHYL HETNAM 2 7IN ]BENZYL}SERINAMIDE FORMUL 7IN C21 H27 N5 O6 S1 RESIDUE 7IP 43 CONECT C1 4 O2 H11A H12A H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 C23 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C23 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 N22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 N22 CONECT N21 3 C20 H211 H212 CONECT N22 2 C16 C20 CONECT C23 3 C9 C13 H23 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H23 1 C23 END HET 7IP 43 HETNAM 7IP 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE FORMUL 7IP C20 H20 N2 O1 RESIDUE 7MG 43 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 4 N9 N7 H81 H82 CONECT N7 3 C8 C5 CM7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM7 4 N7 HM71 HM72 HM73 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 END HET 7MG 43 HETNAM 7MG 7N-METHYL-8-HYDROGUANOSINE-5'-MONOPHOSPHATE FORMUL 7MG C11 H18 N5 O8 P1 RESIDUE 7MP 51 CONECT OAK 1 CAH CONECT CAH 3 OAK NAG NAI CONECT NAG 3 CAH CAT C4 CONECT CAT 4 NAG HAT1 HAT2 HAT3 CONECT C4 3 NAG N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAS N1 CONECT NAS 3 C2 HAS1 HAS2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 CAJ CONECT CAJ 3 C5 NAI HAJ CONECT NAI 3 CAH CAJ CAL CONECT CAL 3 NAI CAQ CAM CONECT CAQ 3 CAL CAR CAP CONECT CAR 4 CAQ HAR1 HAR2 HAR3 CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAO CAM NAU CONECT NAU 3 CAN CAV HNAU CONECT CAV 3 NAU OAW CAX CONECT OAW 1 CAV CONECT CAX 3 CAV CBC CAY CONECT CBC 3 CAX CBB HBC CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB HBA CONECT CBB 3 CBC CBA CBD CONECT CBD 4 CBB FBE FBF FBG CONECT FBE 1 CBD CONECT FBF 1 CBD CONECT FBG 1 CBD CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAS1 1 NAS CONECT HAS2 1 NAS CONECT H6 1 C6 CONECT HAJ 1 CAJ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HNAU 1 NAU CONECT HBC 1 CBC CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA END HET 7MP 51 HETNAM 7MP 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BEN HETNAM 2 7MP ZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRI HETNAM 3 7MP MIDIN-1-IUM FORMUL 7MP C22 H18 F3 N6 O2 1+ RESIDUE 7MQ 112 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C3 C11 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT C3 3 C2 C3M C4 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C2 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 H451 H452 H453 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET 7MQ 112 HETNAM 7MQ MENAQUINONE-7 (ALTERED) FORMUL 7MQ C46 H64 O2 RESIDUE 7MR 42 CONECT CAI 3 CAH CAT HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAH CAR HAG CONECT CAR 3 CAG CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAI CAS OAU CONECT OAU 2 CAT CAV CONECT CAV 3 OAU CAJ CAW CONECT CAJ 3 CAV CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAL HAX CONECT CAL 3 CAK CAX SAM CONECT SAM 4 CAL OAY OAC CAN CONECT OAY 1 SAM CONECT OAC 1 SAM CONECT CAN 4 SAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP NAZ CAE CONECT CAP 4 CAO FBA FAF FAQ CONECT FBA 1 CAP CONECT FAF 1 CAP CONECT FAQ 1 CAP CONECT NAZ 3 CAO HAZ1 HAZ2 CONECT CAE 3 CAO OAB NAD CONECT OAB 1 CAE CONECT NAD 3 CAE OAA HNAD CONECT OAA 2 NAD HOAA CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAZ1 1 NAZ CONECT HAZ2 1 NAZ CONECT HNAD 1 NAD CONECT HOAA 1 OAA END HET 7MR 42 HETNAM 7MR (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPH HETNAM 2 7MR ENYL)SULFONYL]METHYL}PROPANAMIDE FORMUL 7MR C16 H15 F3 N2 O5 S1 RESIDUE 7NH 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 N1 C5 H6 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' H6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B C51 CONECT C6B 3 C1B C5B H6B CONECT C51 4 C5B N52 H511 H512 CONECT N52 3 C51 C53 H52 CONECT C53 3 N52 O53 N54 CONECT O53 1 C53 CONECT N54 3 C53 H541 H542 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H6B 1 C6B CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 N52 CONECT H541 1 N54 CONECT H542 1 N54 END HET 7NH 45 HETNAM 7NH [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL HETNAM 2 7NH -3-YLMETHYL]-UREA FORMUL 7NH C21 H18 N4 O2 RESIDUE 7NI 17 CONECT N1 3 N2 C8 H11 CONECT N2 2 N1 C3 CONECT C3 3 N2 C9 H31 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 N10 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT N10 3 C7 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT H11 1 N1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 END HET 7NI 17 HETNAM 7NI 7-NITROINDAZOLE FORMUL 7NI C7 H5 N3 O2 RESIDUE 7PA 21 CONECT O1 1 P2 CONECT O2 2 P2 HO2 CONECT C1 4 C2 P1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT P1 4 C1 O3 O4 O6 CONECT C3 4 C2 P2 H31 H32 CONECT P2 4 O1 O2 C3 O5 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT O5 2 P2 HO5 CONECT O6 2 P1 HO6 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET 7PA 21 HETNAM 7PA PROPANE-1,3-DIYLBIS(PHOSPHONIC ACID) FORMUL 7PA C3 H10 O6 P2 RESIDUE 7PC 38 CONECT CL2 1 C15 CONECT C15 3 CL2 C16 C14 CONECT C16 3 C15 C17 H16 CONECT C14 3 C15 C19 O13 CONECT C19 3 C14 C22 H19 CONECT C22 3 C19 C17 H22 CONECT C17 3 C16 C22 C29 CONECT C29 4 C17 N30 H291 H292 CONECT N30 3 C29 H301 H302 CONECT O13 2 C14 C2 CONECT C2 3 O13 C1 C3 CONECT C1 3 C2 O22 C6 CONECT O22 2 C1 HO22 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 C7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C7 3 C5 N23 C27 CONECT N23 2 C7 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C7 C26 H27 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT HO22 1 O22 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 7PC 38 HETNAM 7PC 2-[4-(AMINOMETHYL)-2-CHLOROPHENOXY]-5-PYRIDIN-2-YLPHENO HETNAM 2 7PC L FORMUL 7PC C18 H15 Cl1 N2 O2 RESIDUE 7PE 51 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H121 H122 CONECT C11 4 C12 O10 H111 H112 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H91 H92 CONECT C8 4 C9 O7 H81 H82 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H61 H62 CONECT C5 4 C6 O4 H51 H52 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET 7PE 51 HETSYN 7PE POLYETHYLENE GLYCOL FRAGMENT HETNAM 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHO HETNAM 2 7PE XY)ETHANOL FORMUL 7PE C14 H30 O7 RESIDUE 7PY 47 CONECT CAX 4 OAW HAX1 HAX2 HAX3 CONECT OAW 2 CAX CAS CONECT CAS 3 OAW CAR CAT CONECT CAR 3 CAS CAF HAR CONECT CAT 3 CAS OAY CAU CONECT OAY 2 CAT CAZ CONECT CAZ 4 OAY HAZ1 HAZ2 HAZ3 CONECT CAU 3 CAT OBA CAV CONECT OBA 2 CAU CBB CONECT CBB 4 OBA HBB1 HBB2 HBB3 CONECT CAV 3 CAU CAF HAV CONECT CAF 3 CAR CAV NAE CONECT NAE 3 CAF CAD HAE CONECT CAD 3 NAE NAG NAC CONECT NAG 2 CAD CAH CONECT CAH 3 NAG CAA NAI CONECT NAC 2 CAD CAB CONECT CAB 3 NAC CAA HAB CONECT CAA 3 CAH CAB CAL CONECT CAL 3 CAA CAK HAL CONECT CAK 3 CAL NAI HAK CONECT NAI 3 CAH CAK CAJ CONECT CAJ 3 NAI CAM NAQ CONECT CAM 3 CAJ CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO NAQ HAP CONECT NAQ 2 CAJ CAP CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAR 1 CAR CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAV 1 CAV CONECT HAE 1 NAE CONECT HAB 1 CAB CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP END HET 7PY 47 HETNAM 7PY 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2, HETNAM 2 7PY 3-D]PYRIMIDIN-2-AMINE FORMUL 7PY C20 H19 N5 O3 RESIDUE 7RA 37 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 N10 CONECT N3 2 C4 C2 CONECT N9 2 C4 C8 CONECT C8 3 N9 N7 H8 CONECT N7 3 C5 C8 C1' CONECT N10 3 C2 H101 H102 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N7 O4' C2' H1' CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 N10 CONECT H102 1 N10 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' END HET 7RA 37 HETNAM 7RA 7-ALPHA-D-RIBOFURANOSYL-2-AMINOPURINE-5'-PHOSPHATE FORMUL 7RA C10 H14 N5 O7 P1 RESIDUE 7RP 35 CONECT C8 3 N9 N7 H8 CONECT N9 2 C8 C4 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 3 C8 C5 C1' CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 H6 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N7 O4' C2' H1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' END HET 7RP 35 HETNAM 7RP 7-ALPHA-D-RIBOFURANOSYL-PURINE-5'-PHOSPHATE FORMUL 7RP C10 H13 N4 O7 P1 RESIDUE 7XY 66 CONECT CAV 3 CBE CBF HAV CONECT CBE 3 CAV CLF CAN CONECT CLF 1 CBE CONECT CAN 3 CBE CAM HAN CONECT CAM 3 CAN CAO HAM CONECT CAO 3 CAM CBF HAO CONECT CBF 3 CAV CAO CAY CONECT CAY 4 CBF NBL HAY1 HAY2 CONECT NBL 3 CAY CBD CAZ CONECT CBD 3 NBL OAB CBC CONECT OAB 1 CBD CONECT CBC 3 CBD OAE OAA CONECT OAE 2 CBC HOAE CONECT OAA 1 CBC CONECT CAZ 4 NBL CBG HAZ1 HAZ2 CONECT CBG 3 CAZ SBB CAT CONECT SBB 2 CBG CBJ CONECT CAT 3 CBG CAU HAT CONECT CAU 3 CAT CBJ HAU CONECT CBJ 3 SBB CAU SBM CONECT SBM 4 CBJ OAC OAD NBA CONECT OAC 1 SBM CONECT OAD 1 SBM CONECT NBA 3 SBM CAW HNBA CONECT CAW 4 NBA CAX HAW1 HAW2 CONECT CAX 4 CAW CBK HAX1 HAX2 CONECT CBK 4 CAX CBI CBH HBK CONECT CBI 3 CBK CAR CAS CONECT CAR 3 CBI CAK HAR CONECT CAK 3 CAR CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAS HAL CONECT CAS 3 CBI CAL HAS CONECT CBH 3 CBK CAP CAQ CONECT CAP 3 CBH CAI HAP CONECT CAI 3 CAP CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAQ HAJ CONECT CAQ 3 CBH CAJ HAQ CONECT HAV 1 CAV CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HOAE 1 OAE CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HNBA 1 NBA CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBK 1 CBK CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAQ 1 CAQ END HET 7XY 66 HETNAM 7XY {(3-CHLOROBENZYL)[(5-{[(3,3-DIPHENYLPROPYL)AMINO]SULFON HETNAM 2 7XY YL}-2-THIENYL)METHYL]AMINO}(OXO)ACETIC ACID FORMUL 7XY C29 H27 Cl1 N2 O5 S2 RESIDUE 801 30 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 N2' C6' CONECT N2' 2 C1' C3' CONECT C3' 3 N2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' END HET 801 30 HETSYN 801 CRA_1801 HETNAM 801 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN HETNAM 2 801 -3-OLATE FORMUL 801 C13 H11 N5 O1 RESIDUE 802 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' F3' C4' CONECT F3' 1 C3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC4' 1 C4' CONECT HC5' 1 C5' END HET 802 31 HETSYN 802 CRA_1802 HETNAM 802 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUO HETNAM 2 802 ROBENZENOLATE FORMUL 802 C14 H11 F1 N4 O1 RESIDUE 803 65 CONECT C1 4 C2 C9 O4 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C21 C4 H3 CONECT C21 4 C3 H211 H212 H213 CONECT C4 3 C3 C24 H4 CONECT C24 3 C4 C5 C9 CONECT C5 3 C24 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C20 C8 H7 CONECT C20 4 C7 H201 H202 H203 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C1 C24 C8 H9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 O1 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 O3 C15 H14 CONECT O3 2 C14 HO3 CONECT C15 4 C14 C22 H151 H152 CONECT C22 3 C15 O2 O1 CONECT O2 1 C22 CONECT O1 2 C12 C22 CONECT O4 2 C1 C23 CONECT C23 3 O4 O5 C16 CONECT O5 1 C23 CONECT C16 4 C23 C19 C17 H16 CONECT C19 4 C16 H191 H192 H193 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HO3 1 O3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 803 65 HETSYN 803 MK-803; LOVALIP; MEVACOR HETNAM 803 LOVASTATIN FORMUL 803 C24 H36 O5 RESIDUE 806 68 CONECT N1 2 C1 HN1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 HN21 HN22 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 H11 CONECT C12 4 C6 N21 H121 H122 CONECT N21 3 C12 C21 C24 CONECT C21 3 N21 C22 C32 CONECT C22 3 C21 C23 C29 CONECT C23 3 C22 C24 C25 CONECT C24 3 N21 C23 C28 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 O CONECT C28 3 C24 C27 H28 CONECT C29 3 C22 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C21 C31 H32 CONECT O 2 C27 C41 CONECT C41 4 O C42 C45 H41 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N41 H431 H432 CONECT N41 3 C43 C44 C46 CONECT C44 4 N41 C45 H441 H442 CONECT C45 4 C41 C44 H451 H452 CONECT C46 3 N41 N42 C47 CONECT N42 2 C46 HN42 CONECT C47 4 C46 H471 H472 H473 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT HN42 1 N42 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET 806 68 HETSYN 806 ZK-806450 HETNAM 806 7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL HETNAM 2 806 -9-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID FORMUL 806 C31 H31 N5 O1 RESIDUE 815 50 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 C43 CONECT C10 3 C3 C11 H101 CONECT C11 3 C10 N12 H111 CONECT N12 2 C11 C13 CONECT C13 3 C4 N12 N42 CONECT C16 3 C17 C21 S27 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 N20 H191 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C25 CONECT C25 3 C21 C26 H251 CONECT C26 3 C25 S27 S38 CONECT S27 2 C16 C26 CONECT N28 3 C29 C32 C43 CONECT C29 3 N28 C30 O41 CONECT C30 4 C29 C31 N37 H301 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N28 C31 H321 H322 CONECT N37 3 C30 S38 H371 CONECT S38 4 C26 N37 O39 O40 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O41 1 C29 CONECT N42 3 C13 H421 H422 CONECT C43 4 C6 N28 H431 H432 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H251 1 C25 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 N37 CONECT H421 1 N42 CONECT H422 1 N42 CONECT H431 1 C43 CONECT H432 1 C43 END HET 815 50 HETSYN 815 RPR208815 HETNAM 815 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQU HETNAM 2 815 INOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE FORMUL 815 C21 H19 N5 O3 S2 RESIDUE 817 29 CONECT N1 2 C1 HN1 CONECT C2 3 N3 N4 S1 CONECT N2 3 C1 HN21 HN22 CONECT N3 3 C2 C1 HN3 CONECT C4 3 C10 C3 C5 CONECT C6 3 C7 C5 H6 CONECT C7 3 C6 C8 H7 CONECT C9 4 C8 F1 F2 F3 CONECT C10 3 C4 C8 H10 CONECT C1 3 N1 N2 N3 CONECT N4 2 C2 HN4 CONECT S1 2 C2 C3 CONECT C3 4 C4 S1 H31 H32 CONECT C5 3 C4 C6 H5 CONECT C8 3 C7 C9 C10 CONECT F1 1 C9 CONECT F2 1 C9 CONECT F3 1 C9 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN4 1 N4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 END HET 817 29 HETSYN 817 3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]IMI HETSYN 2 817 DOTHIOCARBAMATE HETNAM 817 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIF HETNAM 2 817 LUOROMETHYL-BENZENE FORMUL 817 C10 H11 F3 N4 S1 RESIDUE 818 126 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT C8 3 C9 N7 O3 CONECT C9 3 C8 C10 O4 CONECT C10 4 C9 C11 O5 O6 CONECT C11 4 C10 C12 C35 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 O7 H13 CONECT C14 4 C13 C15 O5 H14 CONECT C15 4 C14 C16 O8 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 O13 H18 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 C38 H21 CONECT C22 3 C21 C23 O9 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 O10 H24 CONECT C25 4 C24 C26 C41 H25 CONECT C26 4 C25 C27 O1 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 C11 H351 H352 H353 CONECT C36 4 C17 H361 H362 H363 CONECT C37 4 C19 H371 H372 H373 CONECT C38 4 C21 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C41 4 C25 H411 H412 H413 CONECT C42 4 C27 H421 H422 H423 CONECT C43 4 O7 H431 H432 H433 CONECT C44 4 O8 H441 H442 H443 CONECT C45 4 O11 H451 H452 H453 CONECT N7 3 C2 C6 C8 CONECT O1 2 C1 C26 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT O7 2 C13 C43 CONECT O8 2 C15 C44 CONECT O9 1 C22 CONECT O10 2 C24 HO10 CONECT O11 2 C31 C45 CONECT O12 2 C32 HO12 CONECT O13 2 C18 HO13 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO13 1 O13 END HET 818 126 HETSYN 818 L-685,818 HETNAM 818 18-HYDROXYASCOMYCIN FORMUL 818 C43 H69 N1 O13 RESIDUE 81A 57 CONECT S 4 O4 O5 C16 C27 CONECT O4 1 S CONECT O5 1 S CONECT C16 4 S H161 H162 H163 CONECT C26 3 C25 C27 S20 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C28 H23 CONECT C28 3 C23 C27 H28 CONECT C27 3 S C26 C28 CONECT C2 3 C2A C1 C3 CONECT C2A 4 C2 H21A H22A H23A CONECT C6 3 C1 C5 O8 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 O7 CONECT O8 2 C6 S20 CONECT S20 4 C26 O8 O21 O22 CONECT O21 1 S20 CONECT O22 1 S20 CONECT O7 2 C4 C10 CONECT C10 4 O7 C14 H101 H102 CONECT C14 4 C10 CEA CEB C15 CONECT CEA 4 C14 CEB H141 H142 CONECT CEB 4 C14 CEA H143 H144 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 N10 CONECT N10 3 O16 C17 HE CONECT C17 3 N10 N11 N12 CONECT N11 2 C17 HH12 CONECT N12 3 C17 HH21 HH22 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H21A 1 C2A CONECT H22A 1 C2A CONECT H23A 1 C2A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 CEA CONECT H142 1 CEA CONECT H143 1 CEB CONECT H144 1 CEB CONECT H151 1 C15 CONECT H152 1 C15 CONECT HE 1 N10 CONECT HH12 1 N11 CONECT HH21 1 N12 CONECT HH22 1 N12 END HET 81A 57 HETNAM 81A 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-A HETNAM 2 81A MIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER FORMUL 81A C20 H25 N3 O7 S2 RESIDUE 821 75 CONECT C1 3 C2 C56 H1 CONECT C2 3 C1 N3 C10 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O9 CONECT C5 4 C4 H51 H52 H53 CONECT O9 1 C4 CONECT C10 3 C2 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C14 H12 CONECT C14 4 N12 C15 C25 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C19 H161 H162 CONECT C19 4 C16 C22 H191 H192 CONECT C22 4 C19 N26 H221 H222 CONECT C25 3 C14 N26 O29 CONECT N26 3 C22 C25 C30 CONECT O29 1 C25 CONECT C30 4 N26 C31 H301 H302 CONECT C31 3 C30 C34 C38 CONECT C34 3 C31 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 C43 CONECT C37 3 C36 C38 H37 CONECT C38 3 C31 C37 H38 CONECT C43 3 C36 C44 C48 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT C56 3 C1 C57 C61 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 C65 CONECT C60 3 C59 C61 C71 CONECT C61 3 C56 C60 H61 CONECT C65 4 C59 C66 H651 H652 CONECT C66 3 C65 O69 O70 CONECT O69 2 C66 H69 CONECT O70 1 C66 CONECT C71 3 C60 O72 H71 CONECT O72 1 C71 CONECT H1 1 C1 CONECT H3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H61 1 C61 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H69 1 O69 CONECT H71 1 C71 END HET 821 75 HETSYN 821 RU82129 HETNAM 821 [4-((1Z)-2-(ACETYLAMINO)-3-{[1-(1,1'-BIPHENYL-4-YLMETHY HETNAM 2 821 L)-2-OXOAZEPAN-3-YL]AMINO}-3-OXOPROP-1-ENYL)-2-FORMYLPH HETNAM 3 821 ENYL]ACETIC ACID FORMUL 821 C33 H33 N3 O6 RESIDUE 822 77 CONECT C1 3 C2 C6 C18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C4 F12 F13 P14 CONECT F12 1 C11 CONECT F13 1 C11 CONECT P14 4 C11 O15 O16 O17 CONECT O15 1 P14 CONECT O16 2 P14 H16 CONECT O17 2 P14 H17 CONECT C18 4 C1 C19 H181 H182 CONECT C19 4 C18 C22 N25 H19 CONECT C22 3 C19 N23 O24 CONECT N23 3 C22 C32 H23 CONECT O24 1 C22 CONECT N25 3 C19 C26 H25 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 4 C26 H281 H282 H283 CONECT C32 4 N23 C33 C49 H32 CONECT C33 3 C32 N34 O37 CONECT N34 3 C33 C38 C42 CONECT O37 1 C33 CONECT C38 4 N34 C39 H381 H382 CONECT C39 4 C38 C46 H391 H392 CONECT C42 4 N34 C43 H421 H422 CONECT C43 3 C42 C58 C62 CONECT C46 4 C39 C49 H461 H462 CONECT C49 4 C32 C46 H491 H492 CONECT C58 3 C43 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 C67 CONECT C61 3 C60 C62 H61 CONECT C62 3 C43 C61 H62 CONECT C67 3 C60 C68 C72 CONECT C68 3 C67 C69 H68 CONECT C69 3 C68 C70 H69 CONECT C70 3 C69 C71 H70 CONECT C71 3 C70 C72 H71 CONECT C72 3 C67 C71 H72 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 O16 CONECT H17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H23 1 N23 CONECT H25 1 N25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H32 1 C32 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H68 1 C68 CONECT H69 1 C69 CONECT H70 1 C70 CONECT H71 1 C71 CONECT H72 1 C72 END HET 822 77 HETSYN 822 RU82209 HETNAM 822 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3- HETNAM 2 822 YL]-4-[DIFLUORO(PHOSPHONO)METHYL]PHENYLALANINAMIDE FORMUL 822 C31 H34 F2 N3 O6 P1 RESIDUE 824 37 CONECT O3 2 C19 HO3 CONECT C19 3 O3 C20 C17 CONECT C20 3 C19 C18 H20 CONECT C18 3 C20 C16 H18 CONECT C16 3 C18 C15 N2 CONECT C15 3 C16 C17 C13 CONECT C17 3 C19 C15 H17 CONECT C13 3 C15 C14 C4 CONECT C14 3 C13 N2 C1 CONECT N2 3 C16 C14 HN2 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT C3 3 C4 C6 C2 CONECT C6 3 C3 O2 N1 CONECT O2 1 C6 CONECT N1 3 C5 C6 HN1 CONECT C2 3 C3 C1 C7 CONECT C1 3 C14 C2 H1 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT HO3 1 O3 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET 824 37 HETSYN 824 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE HETNAM 824 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DI HETNAM 2 824 ONE FORMUL 824 C20 H12 N2 O3 RESIDUE 826 52 CONECT O01 2 C02 HO1 CONECT C02 3 O01 C03 C07 CONECT C03 3 C02 C04 HC3 CONECT C04 3 C03 C05 HC4 CONECT C05 3 C04 C06 C08 CONECT C06 3 C05 C07 HC6 CONECT C07 3 C02 C06 HC7 CONECT C08 3 C05 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 C11 C15 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 N16 CONECT C15 4 N10 C14 H151 H152 CONECT N16 3 C14 C17 C23 CONECT C17 3 N16 C18 C22 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N16 C24 H231 H232 CONECT C24 3 C23 C25 C30 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 O28 C29 CONECT O28 2 C27 H28 CONECT C29 3 C27 C30 H29 CONECT C30 3 C24 C29 H30 CONECT HO1 1 O01 CONECT HC3 1 C03 CONECT HC4 1 C04 CONECT HC6 1 C06 CONECT HC7 1 C07 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 O28 CONECT H29 1 C29 CONECT H30 1 C30 END HET 826 52 HETNAM 826 1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHEN HETNAM 2 826 YL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE FORMUL 826 C25 H22 N2 O3 RESIDUE 82A 48 CONECT C11 3 C10 N12 H11 CONECT C14 3 C19 C10 N15 CONECT N16 3 C18 N15 HN16 CONECT C18 3 N16 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C26 CL25 CONECT C26 3 C20 C24 H26 CONECT C27 3 C3 C28 C34 CONECT C29 3 C30 C28 H29 CONECT C30 3 C29 F31 C32 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21A H22A CONECT C3 4 C27 C2 N5 H3 CONECT N5 3 C3 C6 HN5 CONECT C6 3 N5 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 N12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C14 C9 CONECT N12 3 C11 C8 HN12 CONECT N15 2 C14 N16 CONECT CL25 1 C24 CONECT C28 3 C27 C29 H28 CONECT F31 1 C30 CONECT C32 3 C30 CL33 C34 CONECT CL33 1 C32 CONECT C34 3 C27 C32 H34 CONECT H11 1 C11 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 CONECT HO1 1 O1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT HN12 1 N12 CONECT H28 1 C28 CONECT H34 1 C34 END HET 82A 48 HETNAM 82A (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4 HETNAM 2 82A -(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXA HETNAM 3 82A MIDE FORMUL 82A C22 H17 Cl2 F1 N4 O2 RESIDUE 839 46 CONECT O5 1 C23 CONECT C23 3 O5 O4 C21 CONECT O4 2 C23 HO4 CONECT C21 4 C23 C22 H211 H212 CONECT C22 4 C21 N2 H221 H222 CONECT N2 3 C22 C14 C16 CONECT C14 3 N2 C13 C1 CONECT C16 3 N2 C18 C15 CONECT C18 3 C16 C20 H18 CONECT C20 3 C18 C19 H20 CONECT C19 3 C20 O3 C17 CONECT O3 2 C19 HO3 CONECT C17 3 C19 C15 H17 CONECT C15 3 C16 C17 C13 CONECT C13 3 C14 C15 C4 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT C3 3 C4 C6 C2 CONECT C6 3 C3 O2 N1 CONECT O2 1 C6 CONECT N1 3 C5 C6 HN1 CONECT C2 3 C3 C1 C7 CONECT C1 3 C14 C2 H1 CONECT C7 3 C2 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT HO4 1 O4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO3 1 O3 CONECT H17 1 C17 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 END HET 839 46 HETNAM 839 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4- HETNAM 2 839 C]CARBAZOL-6(1H)-YL)PROPANOIC ACID FORMUL 839 C23 H16 N2 O5 RESIDUE 843 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O30 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C11 CONECT P7 4 O8 O9 O10 O30 CONECT O8 2 P7 H8 CONECT O9 1 P7 CONECT O10 2 P7 H10 CONECT C11 4 C6 C12 H111 H112 CONECT C12 4 C11 C13 N15 H12 CONECT C13 3 C12 N14 O19 CONECT N14 3 C13 C20 H14 CONECT N15 3 C12 C16 H15 CONECT C16 3 N15 C17 O18 CONECT C17 4 C16 H171 H172 H173 CONECT O18 1 C16 CONECT O19 1 C13 CONECT C20 4 N14 C21 C26 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 3 C20 N25 O29 CONECT C27 4 N25 C28 H271 H272 CONECT C28 3 C27 C54 C58 CONECT O29 1 C26 CONECT O30 2 C3 P7 CONECT C54 3 C28 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 C63 CONECT C57 3 C56 C58 H57 CONECT C58 3 C28 C57 H58 CONECT C63 3 C56 C64 C68 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C66 C68 H67 CONECT C68 3 C63 C67 H68 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 O8 CONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 END HET 843 75 HETSYN 843 RU81843 HETNAM 843 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3- HETNAM 2 843 YL]-O-PHOSPHONOTYROSINAMIDE FORMUL 843 C30 H34 N3 O7 P1 RESIDUE 846 79 CONECT C1 3 N2 N7 O1 CONECT C2 4 C20 N2 H21A H22 CONECT C3 4 C4 C31 N2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C61 N7 H6 CONECT C7 4 C70 N7 H71 H72 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 N26 O26 CONECT C27 3 N26 N27 S29 CONECT C28 3 C29 N27 H28 CONECT C29 3 C28 S29 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 4 C7 C71 C72 H70 CONECT C71 4 C70 C72 H711 H712 CONECT C72 4 C70 C71 H721 H722 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT N26 3 C26 C27 HN6 CONECT N27 2 C27 C28 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O26 1 C26 CONECT S29 2 C27 C29 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H70 1 C70 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT HN6 1 N26 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 846 79 HETSYN 846 INHIBITOR Q8467 OF DUPONT MERCK HETNAM 846 [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXA HETNAM 2 846 HYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3- HETNAM 3 846 DIAZEPIN]METHYL-2-THIAZOLYLBENZAMIDE FORMUL 846 C34 H36 N4 O4 S1 RESIDUE 847 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31B CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 1 CWX CONECT C6X 4 CVX C7X H42A H42B CONECT C7X 3 C6X O8X O9X CONECT O8X 1 C7X CONECT O9X 1 C7X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' BR5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT BR5' 1 C5' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31B 1 CVX CONECT H42A 1 C6X CONECT H42B 1 C6X CONECT HC4' 1 C4' END HET 847 41 HETSYN 847 CRA_16847 HETNAM 847 2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-B HETNAM 2 847 ROMO-4-OXIDOPHENYL)SUCCINATE FORMUL 847 C18 H13 Br1 N4 O5 2- RESIDUE 852 81 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C40 CONECT C5 3 C4 C6 C37 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N12 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C9 C16 H10 CONECT O11 1 C9 CONECT N12 3 C8 C13 H12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N10 C17 C25 H16 CONECT C17 3 C16 N18 O19 CONECT N18 3 C17 C20 C22 CONECT O19 1 C17 CONECT C20 4 N18 C21 H201 H202 CONECT C21 4 C20 C24 H211 H212 CONECT C22 4 N18 C23 H221 H222 CONECT C23 3 C22 C26 C30 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C16 C24 H251 H252 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C23 C29 H30 CONECT C31 3 C28 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C37 3 C5 O38 O39 CONECT O38 2 C37 H38 CONECT O39 1 C37 CONECT C40 4 C4 C41 C76 H40 CONECT C41 3 C40 O42 O43 CONECT O42 2 C41 H42 CONECT O43 1 C41 CONECT C76 3 C40 O78 O79 CONECT O78 2 C76 H78 CONECT O79 1 C76 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 O38 CONECT H40 1 C40 CONECT H42 1 O42 CONECT H78 1 O78 END HET 852 81 HETSYN 852 RU85052 HETNAM 852 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEP HETNAM 2 852 AN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID FORMUL 852 C34 H35 N3 O9 RESIDUE 853 78 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C71 CONECT C5 3 C4 C6 C68 CONECT C6 3 C1 C5 H6 CONECT C10 4 C1 C11 H101 H102 CONECT C11 4 C10 C14 N17 H11 CONECT C14 3 C11 N15 O16 CONECT N15 3 C14 C24 H15 CONECT O16 1 C14 CONECT N17 3 C11 C18 H17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 H201 H202 H203 CONECT C24 4 N15 C25 C39 H24 CONECT C25 3 C24 N26 O27 CONECT N26 3 C25 C28 C32 CONECT O27 1 C25 CONECT C28 4 N26 C29 H281 H282 CONECT C29 4 C28 C36 H291 H292 CONECT C32 4 N26 C33 H321 H322 CONECT C33 3 C32 C46 C50 CONECT C36 4 C29 C39 H361 H362 CONECT C39 4 C24 C36 H391 H392 CONECT C46 3 C33 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 C55 CONECT C49 3 C48 C50 H49 CONECT C50 3 C33 C49 H50 CONECT C55 3 C48 C56 C60 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C55 C59 H60 CONECT C68 3 C5 O69 O70 CONECT O69 2 C68 H69 CONECT O70 1 C68 CONECT C71 4 C4 C72 H711 H712 CONECT C72 3 C71 O75 O76 CONECT O75 2 C72 H75 CONECT O76 1 C72 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H17 1 N17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H69 1 O69 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H75 1 O75 END HET 853 78 HETSYN 853 RU85053 HETNAM 853 5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN- HETNAM 2 853 3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID FORMUL 853 C33 H35 N3 O7 RESIDUE 857 62 CONECT C21 3 C24 C10 H21 CONECT C24 3 C21 C25 H24 CONECT C25 3 C24 C6 N2 CONECT C6 3 C25 C7 H6 CONECT C7 3 C6 C10 O3 CONECT C10 3 C21 C7 CL CONECT C11 3 N3 C12 C20 CONECT N3 2 C11 C9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 O1 CONECT C8 3 C13 C9 H8 CONECT C9 3 N3 C8 H9 CONECT C14 3 C15 C18 H14 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 O4 CONECT C17 3 C16 C1 H17 CONECT C1 3 C17 C18 H1 CONECT C18 3 C14 C1 O1 CONECT C19 3 N2 N4 O4 CONECT N2 3 C25 C19 HN2 CONECT N4 2 C15 C19 CONECT CL 1 C10 CONECT O1 2 C13 C18 CONECT O4 2 C16 C19 CONECT C20 3 C11 O2 N5 CONECT O2 1 C20 CONECT N5 3 C20 C22 HN5 CONECT C22 4 N5 H221 H222 H223 CONECT O3 2 C7 C23 CONECT C23 4 O3 C5 H231 H232 CONECT N1 3 C2 C5 C26 CONECT C2 4 N1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C23 N1 C4 H5 CONECT C26 4 N1 H261 H262 H263 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN5 1 N5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET 857 62 HETNAM 857 4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]metho HETNAM 2 857 xy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyrid HETNAM 3 857 ine-2-carboxamide FORMUL 857 C26 H26 Cl1 N5 O4 RESIDUE 858 145 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62A CONECT C8 3 C9 N7 O3 CONECT C9 3 C8 C10 O4 CONECT C10 4 C9 C11 O5 O6 CONECT C11 4 C10 C12 C35 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 O7 H13 CONECT C14 4 C13 C15 O5 H14 CONECT C15 4 C14 C16 O8 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 H18 H182 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 C38 H21 CONECT C22 3 C21 C23 O9 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 O10 H24 CONECT C25 4 C24 C26 C41 H25 CONECT C26 4 C25 C27 O1 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 C11 H351 H352 H353 CONECT C36 4 C17 H361 H362 H363 CONECT C37 4 C19 H371 H372 H373 CONECT C38 4 C21 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C41 4 C25 H411 H412 H413 CONECT C42 4 C27 H421 H422 H423 CONECT C43 4 O7 H431 H432 H433 CONECT C44 4 O8 H441 H442 H443 CONECT C45 4 O11 H451 H452 H453 CONECT C58 3 C59 C60 O12 CONECT C59 3 C58 C62 H59 CONECT C60 3 C58 C61 H60 CONECT C61 3 C60 C63 C64 CONECT C62 3 C59 C63 H62 CONECT C63 3 C61 C62 N65 CONECT C64 3 C61 C66 H64 CONECT N65 3 C63 C66 C67 CONECT C66 3 C64 N65 H66 CONECT C67 4 N65 C68 H671 H672 CONECT C68 4 C67 H681 H682 H683 CONECT N7 3 C2 C6 C8 CONECT O1 2 C1 C26 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT O7 2 C13 C43 CONECT O8 2 C15 C44 CONECT O9 1 C22 CONECT O10 2 C24 HO10 CONECT O11 2 C31 C45 CONECT O12 2 C32 C58 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 CONECT HO6 1 O6 CONECT HO10 1 O10 END HET 858 145 HETSYN 858 L-709,858 HETNAM 858 C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN FORMUL 858 C53 H78 N2 O12 RESIDUE 859 39 CONECT C1 3 N2 N6 N14 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 HN7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT N14 3 C1 C15 HN14 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O21 CONECT C20 3 C15 C19 H20 CONECT O21 2 C19 HO21 CONECT C22 3 C9 N23 O24 CONECT N23 3 C22 H231 H232 CONECT O24 1 C22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO21 1 O21 CONECT H231 1 N23 CONECT H232 1 N23 END HET 859 39 HETNAM 859 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZ HETNAM 2 859 AMIDE FORMUL 859 C17 H15 N5 O2 RESIDUE 869 57 CONECT O30 2 C31 C29 CONECT C31 4 O30 H311 H312 H313 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C6 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 O30 C24 C28 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S11 CONECT C6 3 C26 C1 C5 CONECT C7 4 C1 H71 H72 H73 CONECT C9 3 C15 C18 C8 CONECT C15 3 C9 N16 O19 CONECT C18 3 C9 N17 H18 CONECT N16 3 C15 N17 C20 CONECT N17 2 C18 N16 CONECT O19 2 C15 H19 CONECT C8 3 C2 C9 O10 CONECT O10 1 C8 CONECT S11 4 C5 O13 O12 C14 CONECT O13 1 S11 CONECT O12 1 S11 CONECT C14 4 S11 H141 H142 H143 CONECT C20 4 N16 C21 C22 C23 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C23 4 C20 H231 H232 H233 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H18 1 C18 CONECT H19 1 O19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 869 57 HETSYN 869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULF HETSYN 2 869 ONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE HETNAM 869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)[6-(METHYLSULFO HETNAM 2 869 NYL)-4'-METHOXY-2-METHYL-1,1'-BIPHENYL-3-YL]METHANONE FORMUL 869 C23 H26 N2 O5 S1 RESIDUE 870 45 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C C4 CL1 CONECT S 4 C4 O1 O2 N CONECT O1 1 S CONECT O2 1 S CONECT N 3 S C6 HN CONECT C6 3 N N1 O3 CONECT N1 2 C6 C7 CONECT C7 3 N1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O4 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C7 C11 O3 CONECT O3 2 C6 C12 CONECT CL2 1 C2 CONECT CL1 1 C5 CONECT O4 2 C9 C13 CONECT C13 4 O4 H131 H132 H133 CONECT C14 3 C15 C18 H14 CONECT C15 3 C14 C19 H15 CONECT C19 3 C15 C16 N2 CONECT C16 3 C19 C17 H16 CONECT C17 3 C11 C16 C18 CONECT C18 3 C14 C17 H18 CONECT N2 3 C19 HN21 HN22 CONECT H 1 C CONECT H1 1 C1 CONECT H3 1 C3 CONECT HN 1 N CONECT H8 1 C8 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 870 45 HETNAM 870 N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5 HETNAM 2 870 -DICHLOROBENZENESULFONAMIDE FORMUL 870 C20 H15 Cl2 N3 O4 S1 RESIDUE 872 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F9 CONECT C6 3 C1 C5 F41 CONECT F9 1 C5 CONECT F10 1 C2 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 C15 N20 H12 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 N19 O22 CONECT N19 3 C16 C25 C30 CONECT N20 3 C12 H201 H202 CONECT O22 1 C16 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 O39 CONECT C30 4 N19 C29 C37 H30 CONECT C37 4 C30 C42 H371 H372 CONECT O39 1 C29 CONECT F41 1 C6 CONECT C42 4 C37 F45 F46 F47 CONECT F45 1 C42 CONECT F46 1 C42 CONECT F47 1 C42 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H371 1 C37 CONECT H372 1 C37 END HET 872 47 HETNAM 872 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL] HETNAM 2 872 -3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE FORMUL 872 C17 H19 F6 N3 O2 RESIDUE 876 79 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 P26 CONECT C4 3 C3 C5 P69 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H71 H72A CONECT C8 4 C7 C9 N11 H8 CONECT C9 3 C8 N10 O15 CONECT N10 3 C9 C16 H10 CONECT N11 3 C8 C12 H11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 H131 H132 H133 CONECT O14 1 C12 CONECT O15 1 C9 CONECT C16 4 N10 C17 C22 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C23 CONECT C22 3 C16 N21 O25 CONECT C23 4 N21 C24 H231 H232 CONECT C24 3 C23 C27 C31 CONECT O25 1 C22 CONECT P26 4 C3 O73 O74 O75 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C24 C30 H31 CONECT C32 3 C29 C59 C63 CONECT C59 3 C32 C60 H59 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C32 C62 H63 CONECT P69 4 C4 O70 O71 O72 CONECT O70 2 P69 H70 CONECT O71 1 P69 CONECT O72 2 P69 H72 CONECT O73 1 P26 CONECT O74 2 P26 H74 CONECT O75 2 P26 H75 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72A 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H70 1 O70 CONECT H72 1 O72 CONECT H74 1 O74 CONECT H75 1 O75 END HET 876 79 HETSYN 876 RU83876 HETNAM 876 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3- HETNAM 2 876 YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE FORMUL 876 C30 H35 N3 O9 P2 RESIDUE 877 46 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O22 CONECT C6 3 C1 C5 BR CONECT C9 4 C3 C10 H91 H92 CONECT C10 3 C9 N13 O15 CONECT N13 3 C10 C14 HN13 CONECT C14 3 N13 N16 C20 CONECT O15 1 C10 CONECT N16 2 C14 C17 CONECT C17 3 N16 C18 O36 CONECT C18 3 C17 C19 C34 CONECT C19 3 C18 C20 N33 CONECT C20 3 C14 C19 H20 CONECT O22 2 C5 C23 CONECT C23 4 O22 H231 H232 H233 CONECT O27 2 C2 C28 CONECT C28 4 O27 H281 H282 H283 CONECT N33 3 C19 H331 H332 CONECT C34 2 C18 N1 CONECT O36 2 C17 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT BR 1 C6 CONECT N1 1 C34 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN13 1 N13 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET 877 46 HETNAM 877 N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5 HETNAM 2 877 -DIMETHOXYPHENYL)ACETAMIDE FORMUL 877 C18 H19 Br1 N4 O4 RESIDUE 878 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 I19 CONECT C10 3 C4 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT N13 3 C3 C14 H13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT I19 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H12 1 O12 CONECT H13 1 N13 CONECT H18 1 O18 END HET 878 22 HETSYN 878 NOVO NORDISK A/S COMPOUND HETNAM 878 5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID FORMUL 878 C9 H6 I1 N1 O5 RESIDUE 87Y 42 CONECT N2 3 C3 C1 H2 CONECT C3 3 N2 O8 C7 CONECT O8 1 C3 CONECT C7 3 C3 N10 C6 CONECT N10 2 C7 C12 CONECT C12 3 N10 C15 C11 CONECT C15 4 C12 O16 H152 H151 CONECT O16 2 C15 H16 CONECT C11 4 C12 C14 C13 N9 CONECT C14 4 C11 C17 H142 H141 CONECT C13 4 C11 H133 H132 H131 CONECT N9 3 C11 C6 H9 CONECT C6 3 C7 N9 N4 CONECT N4 2 C6 C1 CONECT C1 3 N2 N4 N5 CONECT N5 3 C1 H52 H51 CONECT C17 4 C14 C18 H172 H171 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H2 1 N2 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H16 1 O16 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H133 1 C13 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H9 1 N9 CONECT H52 1 N5 CONECT H51 1 N5 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 87Y 42 HETSYN 87Y 2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDR HETSYN 2 87Y O-3H-PTERIDIN-4-ONE; 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METH HETSYN 3 87Y YL-7-[2-PHENYLETHYL]-PTERIN HETNAM 87Y 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]- HETNAM 2 87Y PTERIN FORMUL 87Y C16 H19 N5 O2 RESIDUE 880 69 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 N3 C16 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C35 CONECT C5 3 N1 C4 C36 CONECT C6 4 N1 C7 H061 H062 CONECT C7 4 C6 C10 H071 H072 CONECT C10 4 C7 H101 H102 H103 CONECT C16 4 C2 C17 C21 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 H19 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C16 C20 H211 H212 CONECT C35 3 C4 C37 C41 CONECT C36 3 C5 C47 N51 CONECT C37 3 C35 C38 H37 CONECT C38 3 C37 C39 CL45 CONECT C39 3 C38 C40 CL46 CONECT C40 3 C39 C41 H40 CONECT C41 3 C35 C40 H41 CONECT CL45 1 C38 CONECT CL46 1 C39 CONECT C47 3 C36 C48 H47 CONECT C48 3 C47 N49 H48 CONECT N49 2 C48 C50 CONECT C50 3 N49 N51 N54 CONECT N51 2 C36 C50 CONECT N54 3 C50 C55 H54 CONECT C55 4 N54 C56 C60 H55 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 4 C58 C60 H591 H592 CONECT C60 4 C55 C59 H601 H602 CONECT H061 1 C6 CONECT H062 1 C6 CONECT H071 1 C7 CONECT H072 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H54 1 N54 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 END HET 880 69 HETNAM 880 CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-PIPERIDIN-4-YL- HETNAM 2 880 3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE FORMUL 880 C27 H34 Cl2 N6 RESIDUE 882 76 CONECT N1 3 C4 C6 C2 CONECT C4 3 N1 C5 C7 CONECT C5 3 C4 C27 C1 CONECT C6 4 N1 C13 C14 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C10 4 C11 C9 H101 H102 CONECT C13 4 C6 H131 H132 H133 CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C22 3 C28 C25 H22 CONECT C24 3 C21 C30 H24 CONECT C26 3 C32 C23 H26 CONECT C28 3 C22 F2 C19 CONECT O7 2 C36 HO7 CONECT C36 3 O7 O6 C35 CONECT O6 1 C36 CONECT C35 4 C36 C11 H351 H352 CONECT C11 4 C10 C35 O3 H11 CONECT O3 2 C11 HO3 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT C18 3 C15 C27 H18 CONECT C14 4 C6 H141 H142 H143 CONECT C2 3 N1 C1 C3 CONECT C1 3 C5 C2 C31 CONECT C31 3 C1 C25 C16 CONECT C25 3 C22 C31 H25 CONECT F2 1 C28 CONECT C19 3 C28 C16 H19 CONECT C16 3 C31 C19 H16 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C32 HN2 CONECT C32 3 C17 C26 N2 CONECT C23 3 C26 C29 H23 CONECT C29 3 C20 C23 H29 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HO7 1 O7 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H18 1 C18 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H29 1 C29 END HET 882 76 HETNAM 882 (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)- HETNAM 2 882 1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID FORMUL 882 C33 H34 F2 N2 O5 RESIDUE 885 35 CONECT C1 4 C2 H11A H12 H13 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S1 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 CL CONECT CL 1 C7 CONECT N1 3 C5 HN11 HN12 CONECT S1 4 C4 O1 O2 N2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 C8 C11 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N2 C10 C12 H11 CONECT C12 3 C11 O3 O4 CONECT O3 2 C12 HO3 CONECT O4 1 C12 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO3 1 O3 END HET 885 35 HETSYN 885 1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE- HETSYN 2 885 2-CARBOXYLIC ACID HETNAM 885 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE FORMUL 885 C12 H15 Cl1 N2 O4 S1 RESIDUE 886 67 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 C4 H21 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 C5 N1 H41 CONECT C5 3 C4 O1 O2 CONECT O1 1 C5 CONECT O2 2 C5 H21O CONECT N1 3 C4 S1 H1N1 CONECT S1 4 N1 O3 O4 C6 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H101 CONECT C11 3 C6 C10 H111 CONECT C12 3 C9 C13 C17 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H161 CONECT C17 3 C12 C16 H171 CONECT C18 4 C15 O5 H181 H182 CONECT O5 2 C18 C19 CONECT C19 3 O5 C20 C24 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT C25 3 C22 O6 C26 CONECT O6 1 C25 CONECT C26 4 C25 C27 C28 H261 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 C26 H281 H282 H283 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H21O 1 O2 CONECT H1N1 1 N1 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 886 67 HETNAM 886 N-({4'-[(4-isobutyrylphenoxy)methyl]biphenyl-4-yl}sulfo HETNAM 2 886 nyl)-D-valine FORMUL 886 C28 H31 N1 O6 S1 RESIDUE 888 52 CONECT C1 3 C2 C6 N14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S11 CONECT S11 4 C6 N12 O46 O47 CONECT N12 3 S11 C13 H12 CONECT C13 3 N12 N14 C15 CONECT N14 2 C1 C13 CONECT C15 4 C13 C16 C20 H15 CONECT C16 4 C15 C17 O29 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 C24 CONECT N19 3 C18 C20 C31 CONECT C20 3 C15 N19 O30 CONECT C21 3 C17 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT O29 2 C16 H29 CONECT O30 1 C20 CONECT C31 4 N19 C32 H311 H312 CONECT C32 4 C31 C35 H321 H322 CONECT C35 4 C32 C38 C7 H35 CONECT C38 4 C35 H381 H382 H383 CONECT O46 1 S11 CONECT O47 1 S11 CONECT C7 4 C35 H71 H72 H73 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H29 1 O29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET 888 52 HETNAM 888 3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-4-HYDROXY HETNAM 2 888 -1-(3-METHYLBUTYL)-3,4-DIHYDROQUINOLIN-2(1H)-ONE FORMUL 888 C21 H23 N3 O4 S1 RESIDUE 892 54 CONECT BR22 1 C13 CONECT C13 3 BR22 C14 C12 CONECT C14 3 C13 O20 C15 CONECT O20 2 C14 H20 CONECT C15 3 C14 BR21 C16 CONECT BR21 1 C15 CONECT C16 3 C15 C11 H16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C03 CONECT C03 3 C11 O19 C9 CONECT O19 1 C03 CONECT C9 3 C03 C8 C5 CONECT C8 3 C9 C17 O7 CONECT C17 4 C8 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 O7 C3 CONECT O7 2 C8 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 S01 CONECT C1 3 C6 C2 H1 CONECT S01 4 C2 O01 O02 N01 CONECT O01 1 S01 CONECT O02 1 S01 CONECT N01 3 S01 C02 H01 CONECT C02 3 N01 C01 C04 CONECT C01 3 C02 C05 H2 CONECT C04 3 C02 C07 H04 CONECT C07 3 C04 C06 H07 CONECT C06 3 C07 C05 S02 CONECT C05 3 C01 C06 H05 CONECT S02 4 C06 O05 O03 N02 CONECT O05 1 S02 CONECT O03 1 S02 CONECT N02 3 S02 H021 H022 CONECT H20 1 O20 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H01 1 N01 CONECT H2 1 C01 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H05 1 C05 CONECT H021 1 N02 CONECT H022 1 N02 END HET 892 54 HETNAM 892 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6- HETNAM 2 892 SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE FORMUL 892 C23 H18 Br2 N2 O7 S2 RESIDUE 893 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O22 CONECT C6 3 C1 C5 H6 CONECT C9 4 C3 N1 H91 H92 CONECT N1 3 C9 C8 HN1 CONECT C8 3 N1 C14 O1 CONECT C14 3 C8 N16 C20 CONECT N16 2 C14 C17 CONECT C17 3 N16 C18 O36 CONECT C18 3 C17 C19 C34 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT O22 2 C5 C23 CONECT C23 4 O22 H231 H232 H233 CONECT O27 2 C2 C28 CONECT C28 4 O27 H281 H282 H283 CONECT C34 2 C18 N35 CONECT N35 1 C34 CONECT O36 2 C17 C37 CONECT C37 4 O36 C7 H371 H372 CONECT C7 4 C37 H71 H72 H73 CONECT O1 1 C8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET 893 44 HETSYN 893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE; 5 HETSYN 2 893 -CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBO HETSYN 3 893 XAMIDE HETNAM 893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARB HETNAM 2 893 OXAMIDE FORMUL 893 C18 H19 N3 O4 RESIDUE 894 52 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 S6 CONECT C9 4 C4 C6 H9C1 H9C2 CONECT S1 4 O2 O1 N1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S6 2 C1 C4 CONECT C6 4 C9 S1 H6C1 H6C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 END HET 894 52 HETNAM 894 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH HETNAM 2 894 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFON HETNAM 3 894 AMIDE FORMUL 894 C17 H24 Cl1 N3 O5 S2 RESIDUE 895 50 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 S6 CONECT C9 3 C4 C6 H9 CONECT S1 4 O2 O1 N1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S6 2 C1 C4 CONECT C6 3 C9 S1 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 C6 CONECT H9 1 C9 END HET 895 50 HETNAM 895 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH HETNAM 2 895 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFON HETNAM 3 895 AMIDE FORMUL 895 C17 H22 Cl1 N3 O5 S2 RESIDUE 896 55 CONECT O2 1 C21 CONECT C21 3 O2 N2 C17 CONECT N2 3 C21 C6 C22 CONECT C6 4 N2 C5 H6C1 H6C2 CONECT C5 4 C6 H5C1 H5C2 H5C3 CONECT C22 4 N2 C24 C23 H22 CONECT C24 4 C22 H241 H242 H243 CONECT C23 4 C22 H231 H232 H233 CONECT C17 3 C21 C16 C18 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 C15 O3 CONECT C15 3 C14 C19 H15 CONECT C19 3 C15 C20 C18 CONECT C20 4 C19 H201 H202 H203 CONECT C18 3 C17 C19 H18 CONECT O3 2 C14 C1 CONECT C1 4 O3 C7 H1C1 H1C2 CONECT C7 4 C1 C8 N3 H7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N3 3 C7 C9 H3 CONECT C9 3 N3 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 2 C11 C12 CONECT C12 3 N4 C13 H12 CONECT C13 3 C9 C12 H13 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H22 1 C22 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H3 1 N3 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 END HET 896 55 HETNAM 896 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAM HETNAM 2 896 INO)PROPYL]OXY}BENZAMIDE FORMUL 896 C21 H29 N3 O2 RESIDUE 897 71 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C7 4 C8 N3 C1 H7 CONECT N3 3 C7 C9 H3 CONECT C9 3 N3 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 2 C11 C12 CONECT C12 3 N4 C13 H12 CONECT C13 3 C9 C12 H13 CONECT C1 4 C7 O3 H1C1 H1C2 CONECT O3 2 C1 C14 CONECT C14 3 O3 C15 C16 CONECT C15 3 C14 C19 H15 CONECT C19 3 C15 C20 C18 CONECT C20 4 C19 H201 H202 H203 CONECT C18 3 C19 C17 H18 CONECT C16 3 C14 C17 H16 CONECT C17 3 C18 C16 C21 CONECT C21 3 C17 O2 N2 CONECT O2 1 C21 CONECT N2 3 C21 C22 C6 CONECT C22 4 N2 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT C6 4 N2 C5 H6C1 H6C2 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 3 C5 O1 N1 CONECT O1 1 C4 CONECT N1 3 C4 C3 H1 CONECT C3 4 N1 C25 C26 C2 CONECT C25 4 C3 H251 H252 H253 CONECT C26 4 C3 H261 H262 H263 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7 1 C7 CONECT H3 1 N3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1 1 N1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 END HET 897 71 HETNAM 897 N-[3-(TERT-BUTYLAMINO)-3-OXOPROPYL]-N-ISOPROPYL-3-METHY HETNAM 2 897 L-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE FORMUL 897 C26 H38 N4 O3 RESIDUE 89I 54 CONECT C1 3 N2 N6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C41 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 N6 N52 CONECT N6 2 C1 C5 CONECT C8 3 C4 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N43 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C18 3 N19 C23 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 N32 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 C42 CONECT C27 4 C28 N32 H271 H272 CONECT C28 4 C27 O29 H281 H282 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C20 C27 C31 CONECT C41 2 C3 C42 CONECT C42 2 C23 C41 CONECT N43 3 C11 C44 C48 CONECT C44 4 N43 H441 H442 H443 CONECT C48 4 N43 H481 H482 H483 CONECT N52 3 C5 H521 H522 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H521 1 N52 CONECT H522 1 N52 END HET 89I 54 HETNAM 89I 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN HETNAM 2 89I -3-YL)ETHYNYL]PYRIMIDIN-4-AMINE FORMUL 89I C23 H24 N6 O1 RESIDUE 8AD 49 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 C11 C13 N9 CONECT N10 2 C12 C14 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT N9 3 C9 H9A H9B CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HD1 CONECT ND2 3 CD5 CD7 CD8 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 ND2 CD4 HD51 HD52 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9A 1 N9 CONECT H9B 1 N9 CONECT HD1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET 8AD 49 HETNAM 8AD 9-AMINO-(N-(2-DIMETHYLAMINO)BUTYL)ACRIDINE-4-CARBOXAMID HETNAM 2 8AD E FORMUL 8AD C20 H24 N4 O1 RESIDUE 8AP 28 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 8AP 28 HETNAM 8AP N~3~-BENZYLPYRIDINE-2,3-DIAMINE FORMUL 8AP C12 H13 N3 RESIDUE 8BR 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 BR8 N7 CONECT BR8 1 C8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 8BR 37 HETNAM 8BR 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE FORMUL 8BR C10 H13 Br1 N5 O7 P1 RESIDUE 8CM 18 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1A O8 CONECT C1A 3 C8 C4A O1 CONECT C4A 3 C5 C1A C4 CONECT C4 3 C4A C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O1 O2 CONECT O1 2 C1A C2 CONECT O2 1 C2 CONECT O8 2 C8 HO8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO8 1 O8 END HET 8CM 18 HETSYN 8CM 8-HYDROXY-2H-CHROMENE-2-ONE HETNAM 8CM 8-HYDROXYCOUMARIN FORMUL 8CM C9 H6 O3 RESIDUE 8DA 34 CONECT O19 2 C5' H19 CONECT C5' 4 O19 C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 N7 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 O18 CONECT O18 1 C8 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 HN1 CONECT C2 4 N3 N1 H21 H22 CONECT H19 1 O19 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN7 1 N7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 END HET 8DA 34 HETNAM 8DA 8-OXODEOXYADENOSINE FORMUL 8DA C10 H15 N5 O4 RESIDUE 8DG 48 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG H3G CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT HOG2 1 O2G CONECT H3G 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 8DG 48 HETNAM 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE FORMUL 8DG C10 H16 N5 O14 P3 RESIDUE 8FG 65 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 N29 CONECT C31 3 C32 C36 H31 CONECT C32 3 C31 C33 N29 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C37 CONECT C35 3 C34 C36 C39 CONECT C36 3 C31 C35 H36 CONECT C37 4 C34 C38 H371 H372 CONECT C38 3 C37 C39 C40 CONECT C39 3 C35 C38 C43 CONECT C40 3 C38 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C39 C42 H43 CONECT N29 3 C8 C32 C30 CONECT C30 3 N29 O44 C45 CONECT O44 1 C30 CONECT C45 4 C30 H451 H452 H453 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 8FG 65 HETNAM 8FG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-ACETYLAMINOFLUOR HETNAM 2 8FG ENE FORMUL 8FG C25 H25 N6 O8 P1 RESIDUE 8GP 38 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 O8 N2 CONECT O8 1 C8 CONECT N2 3 C8 C9 HN2 CONECT C9 4 N2 C10 C11 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C9 C10 H111 H112 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 END HET 8GP 38 HETNAM 8GP N-(BETA-D-GLUCOPYRANOSYL)-N'-CYCLOPROPYL OXALAMIDE FORMUL 8GP C11 H18 N2 O7 RESIDUE 8GT 49 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG H3G CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT HOG2 1 O2G CONECT H3G 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 8GT 49 HETNAM 8GT 8-OXO-GUANOSINE-5'-TRIPHOSPHATE FORMUL 8GT C10 H16 N5 O15 P3 RESIDUE 8HG 33 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 O20 N9 CONECT O20 2 C8 H20 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H20 1 O20 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET 8HG 33 HETNAM 8HG 8-HYDROXY-2'-DEOXYGUANOSINE FORMUL 8HG C10 H13 N5 O5 RESIDUE 8ID 72 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N H7N1 H7N2 CONECT C3N 3 C7N C4N C2N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 C5N N1N H6N CONECT C2N 3 C3N N1N H2N CONECT N1N 3 C6N C2N C1' CONECT C1' 4 N1N C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PN CONECT PN 4 O5' O1N O2N OPP CONECT O1N 2 PN HO1N CONECT O2N 1 PN CONECT OPP 2 PN PA CONECT PA 4 OPP O1A O2A O5B CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 C3B HO3A CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A I8A N7A CONECT I8A 1 C8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H2N 1 C2N CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO1N 1 O1N CONECT HO1A 1 O1A CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A END HET 8ID 72 HETSYN 8ID 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R HETSYN 2 8ID ,3S,4R,5R)-5-(6-AMINO-8-IODO-9H-PURIN-9-YL)-3,4-DIHYDRO HETSYN 3 8ID XYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY} HETSYN 4 8ID (HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDRO HETSYN 5 8ID FURAN-2-YL]PYRIDINIUM HETNAM 8ID NICOTINAMIDE-8-IODO-ADENINE-DINUCLEOTIDE FORMUL 8ID C21 H27 I1 N7 O14 P2 1+ RESIDUE 8IG 16 CONECT I 1 C8 CONECT O6 1 C6 CONECT C8 3 I N9 N7 CONECT N9 3 C8 C4 HN9 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN11 CONECT C2 3 N2 N1 N3 CONECT N3 2 C2 C4 CONECT C4 3 N9 N3 C5 CONECT C5 3 C4 C6 N7 CONECT C6 3 O6 N1 C5 CONECT N7 2 C8 C5 CONECT HN9 1 N9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 END HET 8IG 16 HETNAM 8IG 8-IODO-GUANINE FORMUL 8IG C5 H4 I1 N5 O1 RESIDUE 8IN 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O22 CONECT N7 3 C3 C8 C15 CONECT C8 3 N7 C9 C14 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 H131 H132 CONECT C14 4 C8 H141 H142 H143 CONECT C15 4 N7 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O22 2 C6 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 P26 H251 H252 CONECT P26 4 C25 O27 O28 O29 CONECT O27 1 P26 CONECT O28 2 P26 H28 CONECT O29 2 P26 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H29 1 O29 END HET 8IN 54 HETNAM 8IN [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOX HETNAM 2 8IN Y)-PROPYL-]-PHOSPHONIC ACID FORMUL 8IN C21 H25 N2 O5 P1 RESIDUE 8IP 37 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 H21 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 END HET 8IP 37 HETNAM 8IP N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE FORMUL 8IP C17 H16 N4 RESIDUE 8MG 40 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P H3P CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 C CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT C 4 C8 HC1 HC2 HC3 CONECT OP1 1 P CONECT H3P 1 OP3 CONECT H2P 1 OP2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET 8MG 40 HETNAM 8MG 8-METHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL 8MG C11 H16 N5 O7 P1 RESIDUE 8MO 24 CONECT C1 3 C7 C8 C12 CONECT C2 3 C3 O2 H2 CONECT C3 3 C2 C9 H3 CONECT C4 4 O3 H41 H42 H43 CONECT C5 3 C6 O1 O4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 H7 CONECT C8 3 C1 C9 H8 CONECT C9 3 C3 C8 C10 CONECT C10 3 C9 C11 O2 CONECT C11 3 C10 C12 O3 CONECT C12 3 C1 C11 O1 CONECT O1 2 C5 C12 CONECT O2 2 C2 C10 CONECT O3 2 C4 C11 CONECT O4 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 8MO 24 HETSYN 8MO 9-METHOXY-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE HETNAM 8MO METHOXSALEN FORMUL 8MO C12 H8 O4 RESIDUE 8MR 31 CONECT CAI 4 OAH HAI1 HAI2 HAI3 CONECT OAH 2 CAI CAG CONECT CAG 3 OAH CAQ CAF CONECT CAQ 3 CAG CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CAO HAE CONECT CAO 3 CAP CAE SAN CONECT SAN 4 CAO OAS OAD CAM CONECT OAS 1 SAN CONECT OAD 1 SAN CONECT CAM 4 SAN CAB CAL HAM CONECT CAB 4 CAM FA FB HAB CONECT FA 1 CAB CONECT FB 1 CAB CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 3 CAL OAR OAJ CONECT OAR 1 CAK CONECT OAJ 2 CAK HOAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAB 1 CAB CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HOAJ 1 OAJ END HET 8MR 31 HETNAM 8MR (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC HETNAM 2 8MR ACID FORMUL 8MR C11 H12 F2 O5 S1 RESIDUE 8NH 33 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C9 CONECT C3 3 C2 C4 C30 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C2 C7 C10 CONECT C10 2 C9 N11 CONECT N11 1 C10 CONECT N12 3 C4 C13 C27 CONECT C13 3 N12 N14 O29 CONECT N14 3 C13 C15 C22 CONECT C15 4 N14 C17 C27 H15 CONECT C17 4 C15 C19 O25 H17 CONECT C19 4 C17 C22 H191 H192 CONECT C22 4 N14 C19 H221 H222 CONECT O25 2 C17 HO25 CONECT C27 3 N12 C15 O28 CONECT O28 1 C27 CONECT O29 1 C13 CONECT C30 4 C3 H301 H302 H303 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO25 1 O25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET 8NH 33 HETNAM 8NH 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-P HETNAM 2 8NH YRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE FORMUL 8NH C14 H12 Cl1 N3 O3 RESIDUE 8OG 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H7 1 N7 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 8OG 38 HETSYN 8OG 8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE HETNAM 8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL 8OG C10 H14 N5 O8 P1 RESIDUE 8PC 36 CONECT CL1 1 C17 CONECT C17 3 CL1 C16 C22 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 CL2 C14 CONECT CL2 1 C15 CONECT C14 3 C15 C19 O13 CONECT C19 3 C14 C22 H19 CONECT C22 3 C17 C19 H22 CONECT O13 2 C14 C2 CONECT C2 3 O13 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O22 CONECT O22 2 C1 HO22 CONECT C7 4 C5 C23 H71 H72 CONECT C23 3 C7 N24 C28 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO22 1 O22 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 8PC 36 HETNAM 8PC 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL FORMUL 8PC C18 H13 Cl2 N1 O2 RESIDUE 8PG 56 CONECT CAA 4 CAJ HAA1 HAA2 HAA3 CONECT CAJ 4 CAA CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAO HAK1 HAK2 CONECT CAO 4 CAK CAR HAO1 HAO2 CONECT CAR 4 CAO CAV HAR1 HAR2 CONECT CAV 4 CAR OAE CAH HAV CONECT OAE 2 CAV HAE CONECT CAH 3 CAV CAI HAH CONECT CAI 3 CAH CAW HAI CONECT CAW 4 CAI CAG CAX HAW CONECT CAG 3 CAW CAF HAG CONECT CAF 3 CAG CAU HAF CONECT CAU 3 CAF OAC CAX CONECT OAC 1 CAU CONECT CAX 4 CAW CAU CAS HAX CONECT CAS 4 CAX CAP HAS1 HAS2 CONECT CAP 4 CAS CAM HAP1 HAP2 CONECT CAM 4 CAP CAL HAM1 HAM2 CONECT CAL 4 CAM CAN HAL1 HAL2 CONECT CAN 4 CAL CAQ HAN1 HAN2 CONECT CAQ 4 CAN CAT HAQ1 HAQ2 CONECT CAT 3 CAQ OAD OAB CONECT OAD 1 CAT CONECT OAB 2 CAT HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAV 1 CAV CONECT HAE 1 OAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAW 1 CAW CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAX 1 CAX CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAB 1 OAB END HET 8PG 56 HETSYN 8PG 8-ISO PROSTAGLANDIN A1 (8-ISO PGA1) HETNAM 8PG (8S,12S)-15S-HYDROXY-9-OXOPROSTA-10Z,13E-DIEN-1-OIC ACI HETNAM 2 8PG D FORMUL 8PG C20 H32 O4 RESIDUE 8PP 117 CONECT C1 3 C2 O C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT O 2 C1 HO CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 C42 H401 H402 CONECT C41 4 C39 H411 H412 H413 CONECT C42 4 C40 C43 H421 H422 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 H461 H462 H463 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO 1 O CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 END HET 8PP 117 HETNAM 8PP 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OC HETNAM 2 8PP TAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHEN HETNAM 3 8PP OL FORMUL 8PP C46 H70 O1 RESIDUE 8PS 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 O17 CONECT C8 3 C9 C13 O7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT O17 2 C6 H17 CONECT O7 2 C5 C8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 O17 END HET 8PS 48 HETNAM 8PS 5-OCTYL-2-PHENOXYPHENOL FORMUL 8PS C20 H26 O2 RESIDUE 901 87 CONECT O6 2 C24 HO6 CONECT C24 3 O6 O7 C8 CONECT O7 1 C24 CONECT C8 3 C24 O5 N4 CONECT O5 1 C8 CONECT N4 3 C8 C26 C2 CONECT C26 3 N4 C27 C25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C25 3 C26 C30 C31 CONECT C31 3 C25 O9 O10 CONECT O9 1 C31 CONECT O10 2 C31 H10 CONECT C2 3 N4 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C32 CONECT C32 4 C1 C33 H321 H322 CONECT C33 4 C32 H331 H332 H333 CONECT C7 4 C5 C9 H71 H72 CONECT C9 4 C7 N1 C11 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O4 C23 CONECT O4 1 C10 CONECT C23 4 C10 H231 H232 H233 CONECT C11 3 C9 O8 N2 CONECT O8 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C15 4 C13 C14 H151 H152 CONECT C14 4 C15 C16 H141 H142 CONECT C16 3 C14 O1 N3 CONECT O1 1 C16 CONECT N3 3 C16 C17 HN3 CONECT C17 4 N3 C22 C18 H17 CONECT C22 3 C17 O2 O3 CONECT O2 1 C22 CONECT O3 2 C22 HO3 CONECT C18 4 C17 C34 H181 H182 CONECT C34 4 C18 S1 H341 H342 CONECT S1 2 C34 C35 CONECT C35 4 S1 H351 H352 H353 CONECT HO6 1 O6 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H10 1 O10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET 901 87 HETSYN 901 COMPOUND 19 HETNAM 901 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-P HETNAM 2 901 ROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)- HETNAM 3 901 OXALYL-AMINO]-BENZOIC ACID FORMUL 901 C32 H40 N4 O10 S1 RESIDUE 902 64 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 BR19 CONECT C5 3 S1 C4 C9 CONECT C6 3 C2 N7 N8 CONECT N7 2 C6 N62 CONECT N8 2 C6 N61 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N28 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT BR19 1 C4 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O25 O26 CONECT O25 2 C22 HO25 CONECT O26 1 C22 CONECT N28 3 C11 C29 HN28 CONECT C29 4 N28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 S44 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT S44 4 N32 O45 O46 C47 CONECT O45 1 S44 CONECT O46 1 S44 CONECT C47 4 S44 C48 H471 H472 CONECT C48 3 C47 C51 C55 CONECT C51 3 C48 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C48 C54 H55 CONECT N61 2 N8 N62 CONECT N62 3 N7 N61 HN62 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO25 1 O25 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN62 1 N62 END HET 902 64 HETNAM 902 {[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL) HETNAM 2 902 -4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID FORMUL 902 C25 H25 Br1 N6 O5 S2 RESIDUE 903 84 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C40 CONECT C5 3 C4 C6 C37 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N12 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C9 C16 H10 CONECT O11 1 C9 CONECT N12 3 C8 C13 H12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N10 C17 C25 H16 CONECT C17 3 C16 N18 O19 CONECT N18 3 C17 C20 C22 CONECT O19 1 C17 CONECT C20 4 N18 C21 H201 H202 CONECT C21 4 C20 C24 H211 H212 CONECT C22 4 N18 C23 H221 H222 CONECT C23 3 C22 C26 C30 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C16 C24 H251 H252 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C23 C29 H30 CONECT C31 3 C28 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C37 3 C5 O38 O39 CONECT O38 2 C37 C81 CONECT O39 1 C37 CONECT C40 4 C4 C41 C75 F80 CONECT C41 3 C40 O42 O43 CONECT O42 2 C41 H42 CONECT O43 1 C41 CONECT C75 3 C40 O76 O77 CONECT O76 2 C75 H76 CONECT O77 1 C75 CONECT F80 1 C40 CONECT C81 4 O38 H811 H812 H813 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H42 1 O42 CONECT H76 1 O76 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 END HET 903 84 HETSYN 903 RU90395 HETNAM 903 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEP HETNAM 2 903 AN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FL HETNAM 3 903 UORO-MALONIC ACID FORMUL 903 C35 H36 F1 N3 O9 RESIDUE 905 66 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C5 C12 H4 CONECT C5 3 C4 O2 N2 CONECT O2 1 C5 CONECT N2 3 C5 S1 HN2 CONECT S1 4 N2 O3 O4 C6 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N3 C11 CONECT N3 3 C10 HN31 HN32 CONECT C11 3 C6 C10 H11 CONECT C12 3 C4 C13 C21 CONECT C13 3 C12 F1 C14 CONECT F1 1 C13 CONECT C14 3 C13 O5 C17 CONECT O5 2 C14 C15 CONECT C15 4 O5 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 O6 C21 CONECT O6 2 C18 C19 CONECT C19 4 O6 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 C12 C18 H21 CONECT C22 3 C3 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C1 C23 C25 CONECT C25 3 C24 N4 N5 CONECT N4 2 C25 HN4 CONECT N5 3 C25 HN51 HN52 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET 905 66 HETNAM 905 (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-DIETHOXY HETNAM 2 905 -2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-BENZAMIDIN HETNAM 3 905 E FORMUL 905 C25 H28 F1 N5 O6 S1 RESIDUE 907 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' H32' H33' H34' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' BR5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT BR5' 1 C5' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT H32' 1 CV' CONECT H33' 1 CV' CONECT H34' 1 CV' CONECT HC4' 1 C4' END HET 907 35 HETSYN 907 CRA_9076 HETNAM 907 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-MET HETNAM 2 907 HYLBENZENOLATE FORMUL 907 C16 H14 Br1 N3 O1 RESIDUE 915 42 CONECT C1 3 C2 C6 S15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 F10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT F10 1 C4 CONECT C11 4 C3 H111 H112 H113 CONECT S15 4 C1 N16 O22 O23 CONECT N16 3 S15 C17 H16 CONECT C17 4 N16 C18 C27 H17 CONECT C18 3 C17 N19 O21 CONECT N19 3 C18 O20 H19 CONECT O20 2 N19 H20 CONECT O21 1 C18 CONECT O22 1 S15 CONECT O23 1 S15 CONECT C27 4 C17 C29 C33 H27 CONECT C29 4 C27 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C27 C32 H331 H332 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H16 1 N16 CONECT H17 1 C17 CONECT H19 1 N19 CONECT H20 1 O20 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET 915 42 HETNAM 915 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYD HETNAM 2 915 ROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE FORMUL 915 C14 H19 F1 N2 O5 S1 RESIDUE 936 42 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 O44 CONECT N7 3 C3 C8 C12 CONECT C8 3 N7 C9 C37 CONECT C9 3 C4 C8 C19 CONECT O10 1 C5 CONECT O11 1 C2 CONECT C12 4 N7 H121 H122 H123 CONECT C19 4 C9 O20 H191 H192 CONECT O20 2 C19 C24 CONECT C24 3 O20 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 N34 CONECT C28 3 C27 C29 H281 CONECT C29 3 C24 C28 H291 CONECT N34 3 C27 O35 O36 CONECT O35 1 N34 CONECT O36 1 N34 CONECT C37 4 C8 H371 H372 H373 CONECT O44 2 C6 C45 CONECT C45 4 O44 H451 H452 H453 CONECT H11 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET 936 42 HETNAM 936 5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE-4 HETNAM 2 936 ,7-DIONE FORMUL 936 C18 H16 N2 O6 RESIDUE 93A 38 CONECT O21 1 S16 CONECT S16 4 O21 O20 N17 N15 CONECT O20 1 S16 CONECT N17 3 S16 C18 H17 CONECT C18 3 N17 O19 C13 CONECT O19 1 C18 CONECT C13 3 C18 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N10 H11 CONECT N15 3 S16 C14 H15 CONECT C14 3 C13 N15 N10 CONECT N10 3 C11 C14 C5 CONECT C5 4 N10 O1 C4 H5 CONECT O1 2 C5 C2 CONECT C4 4 C5 O7 C3 H4 CONECT O7 2 C4 HO7 CONECT C3 4 C4 O6 C2 H3 CONECT O6 2 C3 HO6 CONECT C2 4 O1 C3 C5' H2 CONECT C5' 4 C2 O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT H17 1 N17 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2P 1 O2P CONECT H3P 1 O3P END HET 93A 38 HETNAM 93A [3,4-DIHYDROXY-5R-(2,2,4-TRIOXO-1,2R,3S,4R-TETRAHYDRO-2 HETNAM 2 93A L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-7-YL)TETRAHYDROFURAN HETNAM 3 93A -2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL 93A C9 H13 N4 O10 P1 S1 RESIDUE 941 79 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C9 4 N1 C11 C7 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O4 O9 CONECT C11 3 C9 N2 O8 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C14 4 C15 O1 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT O1 2 C14 C32 CONECT O4 1 C10 CONECT O9 2 C10 C41 CONECT C8 4 C16 C24 O2 H8 CONECT O8 1 C11 CONECT C7 4 C5 C9 H71 H72 CONECT C16 3 C8 O3 O5 CONECT C24 3 C8 O6 O7 CONECT O6 2 C24 HO6 CONECT O7 1 C24 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O13 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O12 CONECT O11 1 C38 CONECT O12 2 C38 C39 CONECT C39 4 O12 H391 H392 H393 CONECT O13 2 C36 H13 CONECT O3 1 C16 CONECT O5 2 C16 HO5 CONECT O2 2 C2 C8 CONECT C41 4 O9 C42 C43 C44 CONECT C42 4 C41 H421 H422 H423 CONECT C43 4 C41 H431 H432 H433 CONECT C44 4 C41 H441 H442 H443 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO6 1 O6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H13 1 O13 CONECT HO5 1 O5 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET 941 79 HETSYN 941 COMPOUND 15 HETNAM 941 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METH HETNAM 2 941 OXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MA HETNAM 3 941 LONIC ACID FORMUL 941 C29 H36 N2 O12 RESIDUE 950 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT O5' 2 C5' C10 CONECT C10 4 O5' C20 H10A H10B CONECT C20 4 C10 C30 C40 H20 CONECT C30 4 C20 H30A H30B H30C CONECT C40 4 C20 H40A H40B H40C CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H20 1 C20 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H30C 1 C30 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H40C 1 C40 END HET 950 44 HETSYN 950 CRA_10950 HETNAM 950 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-Y HETNAM 2 950 L}-6-ISOBUTOXYBENZENOLATE FORMUL 950 C18 H19 F1 N4 O2 RESIDUE 95A 91 CONECT C50 3 C51 C55 C29 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 C56 CONECT C55 3 C50 C54 N31 CONECT N31 3 C55 C32 H31 CONECT C32 3 N31 O33 C29 CONECT O33 1 C32 CONECT C56 3 C54 C57 C61 CONECT C57 3 C56 O13 C58 CONECT O13 2 C57 H13 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 C14 CONECT C61 3 C56 C60 H61 CONECT C14 4 C60 C15 H141 H142 CONECT C15 4 C14 N41 C16 H15 CONECT N41 3 C15 C42 H41 CONECT C42 3 N41 C44 O43 CONECT C44 3 C42 C46 O45 CONECT C46 4 C44 C48 C47 H46 CONECT C48 4 C46 H481 H482 H483 CONECT C47 4 C46 C49 H471 H472 CONECT C49 4 C47 H491 H492 H493 CONECT O45 1 C44 CONECT O43 1 C42 CONECT C16 3 C15 N18 O17 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C24 C20 H19 CONECT C24 3 C19 N26 O25 CONECT N26 3 C24 C27 H26 CONECT C27 4 N26 C35 C28 H27 CONECT C35 3 C27 O37 N36 CONECT O37 1 C35 CONECT N36 3 C35 C38 H36 CONECT C38 4 N36 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT C28 4 C27 O34 C29 H28 CONECT O34 2 C28 H34 CONECT C29 4 C50 C32 C28 O30 CONECT O30 2 C29 H30 CONECT O25 1 C24 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N23 O22 H21 CONECT N23 3 C21 H231 H232 CONECT O22 2 C21 H22 CONECT O17 1 C16 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H31 1 N31 CONECT H13 1 O13 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H41 1 N41 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H36 1 N36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H28 1 C28 CONECT H34 1 O34 CONECT H30 1 O30 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H22 1 O22 END HET 95A 91 HETSYN 95A A NATURAL PROTEOSOME INHIBITOR FROM APIOSPORA MONTAGNEI HETNAM 95A TMC-95A FORMUL 95A C33 H42 N6 O10 RESIDUE 961 55 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT C7 3 C3 O71 O72 CONECT C8 3 C9 C17 H8 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 C20 C21 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C9 C23 O22 H22 CONECT C23 3 C22 N6 O23 CONECT N6 3 C6 C23 HN6 CONECT F1 1 C1 CONECT O22 2 C22 HO22 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 HO27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT HO22 1 O22 CONECT HO27 1 O72 END HET 961 55 HETSYN 961 BMS961 HETNAM 961 3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-T HETNAM 2 961 ETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 961 C23 H26 F1 N1 O4 RESIDUE 964 58 CONECT O31 1 C29 CONECT C1 4 C2 H11A H12 H13A CONECT C2 3 C1 N4 O3 CONECT N4 3 C2 C5 H4 CONECT O3 1 C2 CONECT C29 3 O31 O30 C24 CONECT O30 2 C29 H30 CONECT C24 3 C29 N25 C22 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H26 CONECT C27 3 C26 N28 H27 CONECT N28 2 C27 C22 CONECT C22 3 C24 N28 C21 CONECT C21 3 C22 O23 N20 CONECT O23 1 C21 CONECT N20 3 C21 C17 H20 CONECT C17 4 N20 C18 C16 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C13 H191 H192 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C13 H151 H152 CONECT C13 4 C19 C15 C12 H13 CONECT C12 3 C13 O14 N11 CONECT O14 1 C12 CONECT N11 3 C12 C10 H11 CONECT C10 4 N11 C9 H101 H102 CONECT C9 4 C10 S8 H91 H92 CONECT S7 2 C6 S8 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 S7 C5 H61 H62 CONECT S8 2 C9 S7 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H4 1 N4 CONECT H30 1 O30 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H20 1 N20 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT H11 1 N11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 964 58 HETSYN 964 SP7343-SP7964 HETNAM 964 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYL HETNAM 2 964 CARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC A HETNAM 3 964 CID FORMUL 964 C19 H27 N5 O5 S2 RESIDUE 965 74 CONECT O37 2 C35 H37 CONECT C35 3 O37 O36 C34 CONECT O36 1 C35 CONECT C34 4 C35 C32 H341 H342 CONECT C32 3 C34 C31 C33 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 O27 C33 CONECT O27 2 C28 C26 CONECT C26 4 O27 C25 H261 H262 CONECT C25 4 C26 C17 H251 H252 CONECT C17 4 C25 N09 H171 H172 CONECT N09 3 C17 C16 C08 CONECT C16 4 N09 C18 H161 H162 CONECT C18 3 C16 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 C39 CONECT C19 3 C18 C20 CL4 CONECT CL4 1 C19 CONECT C39 4 C20 F41 F40 F42 CONECT F41 1 C39 CONECT F40 1 C39 CONECT F42 1 C39 CONECT C08 4 N09 C07 H081 H082 CONECT C07 4 C08 C01 C10 H07 CONECT C01 3 C07 C02 C06 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C10 4 C07 C15 C11 H10 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 4 C10 C12 H111 H112 CONECT C33 3 C32 C28 H33 CONECT H37 1 O37 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H07 1 C07 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H33 1 C33 END HET 965 74 HETNAM 965 (3-{3-[[2-CHLORO-3-(TRIFLUOROMETHYL)BENZYL](2,2-DIPHENY HETNAM 2 965 LETHYL)AMINO]PROPOXY}PHENYL)ACETIC ACID FORMUL 965 C33 H33 Cl1 F3 N1 O3 RESIDUE 968 39 CONECT O21 2 C20 H21 CONECT C20 3 O21 O22 C18 CONECT O22 1 C20 CONECT C18 3 C20 O23 N17 CONECT O23 1 C18 CONECT N17 3 C18 C19 C13 CONECT C19 3 N17 C24 C28 CONECT C24 3 C19 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C27 C33 CONECT C33 3 C28 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT C13 3 N17 C12 C4 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C3 H10 CONECT C3 3 C10 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 O36 C5 CONECT O36 2 C6 H36 CONECT C5 3 C6 C4 H5 CONECT C4 3 C13 C3 C5 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H35 1 O35 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H36 1 O36 CONECT H5 1 C5 END HET 968 39 HETSYN 968 COMPOUND 8B HETNAM 968 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC AC HETNAM 2 968 ID FORMUL 968 C19 H13 N1 O6 RESIDUE 972 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT O5' 2 C5' C10 CONECT C10 4 O5' C20 H10A H10B CONECT C20 4 C10 C30 C40 H20 CONECT C30 4 C20 H30A H30B H30C CONECT C40 4 C20 H40A H40B H40C CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H20 1 C20 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H30C 1 C30 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H40C 1 C40 END HET 972 44 HETSYN 972 CRA_10972 HETNAM 972 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-Y HETNAM 2 972 L}-6-ISOBUTOXYBENZENOLATE FORMUL 972 C18 H19 Cl1 N4 O2 RESIDUE 973 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O2 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 O1 O2 CONECT O1 1 C15 CONECT O2 2 C12 C15 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL1 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT CL1 1 C19 CONECT O3 2 C13 HO3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO3 1 O3 END HET 973 38 HETNAM 973 (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLEN HETNAM 2 973 E)FURAN-2(5H)-ONE FORMUL 973 C21 H13 Cl1 O3 RESIDUE 974 68 CONECT O1 2 C11 C6 CONECT C11 3 O1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 O11 CONECT O11 2 C16 HO11 CONECT C17 3 C13 N11 N12 CONECT N11 2 C17 HN11 CONECT N12 3 C17 H121 H122 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT C2 3 C1 C3 N31 CONECT C3 3 C2 F2 C4 CONECT F2 1 C3 CONECT C4 3 C3 N5 O2 CONECT N5 3 C4 C6 HN5 CONECT C6 3 O1 C1 N5 CONECT N31 3 C2 C32 C36 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 C37 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 N31 C35 H361 H362 CONECT C37 3 C33 O31 O32 CONECT O31 2 C37 HO31 CONECT O32 1 C37 CONECT O2 2 C4 C21 CONECT C21 3 O2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 N21 N22 CONECT N21 3 C27 C30 C28 CONECT C30 4 N21 H301 H302 H303 CONECT N22 2 C27 C29 CONECT C28 3 N21 C29 H28 CONECT C29 3 N22 C28 H29 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO11 1 O11 CONECT HN11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HN5 1 N5 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HO31 1 O31 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H28 1 C28 CONECT H29 1 C29 END HET 974 68 HETSYN 974 ZK-806974 HETNAM 974 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4, HETNAM 2 974 5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4- HETNAM 3 974 YL]PIPERIDINE-3-CARBOXYLIC ACID FORMUL 974 C28 H27 F2 N6 O5 1+ RESIDUE 977 23 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 N9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C10 CONECT C5 3 C4 BR6 C7 CONECT BR6 1 C5 CONECT C7 3 C5 O8 N9 CONECT O8 2 C7 HO8 CONECT N9 2 C2 C7 CONECT C10 3 C4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO8 1 O8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 977 23 HETNAM 977 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL FORMUL 977 C10 H8 Br1 N3 O1 RESIDUE 979 55 CONECT C1 3 N2 N6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 O8 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 N6 N11 CONECT N6 2 C1 C5 CONECT O8 2 C3 C9 CONECT C9 3 O8 C10 C44 CONECT C10 3 C4 C9 C33 CONECT N11 3 C5 C12 HN11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N16 H131 H132 CONECT N16 3 C13 C2 C7 CONECT C33 3 C10 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C44 3 C9 C45 C49 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT C2 4 N16 C11 H21 H22 CONECT C7 4 N16 C15 H2 H7 CONECT C11 4 C2 N1 H111 H112 CONECT C15 4 C7 N1 H3 H15 CONECT N1 3 C11 C15 HN1 CONECT H1 1 C1 CONECT HN11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3 1 C15 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H15 1 C15 END HET 979 55 HETSYN 979 FURANOPYRIDIMIDINE 1 HETNAM 979 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMI HETNAM 2 979 DIN-4-AMINE FORMUL 979 C24 H25 N5 O1 RESIDUE 982 24 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N1 HC3 CONECT N1 2 C3 C5 CONECT C5 3 N1 C6 S10 CONECT C6 3 C1 C5 C12 CONECT S10 2 C5 C11 CONECT C11 3 S10 C12 C13 CONECT C12 3 C6 C11 O15 CONECT C13 3 C11 O14 O21 CONECT O14 1 C13 CONECT O15 2 C12 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 3 C16 O20 O22 CONECT O20 1 C17 CONECT O21 2 C13 H21 CONECT O22 2 C17 H22 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 O21 CONECT H22 1 O22 END HET 982 24 HETNAM 982 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC AC HETNAM 2 982 ID FORMUL 982 C10 H7 N1 O5 S1 RESIDUE 984 63 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 N3 C16 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C35 CONECT C5 3 N1 C4 C36 CONECT C6 4 N1 C7 HC61 HC62 CONECT C7 4 C6 C10 HC71 HC72 CONECT C10 4 C7 H101 H102 H103 CONECT C16 4 C2 C17 C21 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 C31 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C16 C20 H211 H212 CONECT C31 4 N19 H311 H312 H313 CONECT C35 3 C4 C37 C41 CONECT C36 3 C5 C47 N51 CONECT C37 3 C35 C38 H37 CONECT C38 3 C37 C39 CL45 CONECT C39 3 C38 C40 CL46 CONECT C40 3 C39 C41 H40 CONECT C41 3 C35 C40 H41 CONECT CL45 1 C38 CONECT CL46 1 C39 CONECT C47 3 C36 C48 H47 CONECT C48 3 C47 N49 H48 CONECT N49 2 C48 C50 CONECT C50 3 N49 N51 N54 CONECT N51 2 C36 C50 CONECT N54 3 C50 C55 H54 CONECT C55 4 N54 C56 C57 H55 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C55 C56 H571 H572 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H54 1 N54 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 END HET 984 63 HETNAM 984 CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PI HETNAM 2 984 PERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL HETNAM 3 984 }AMINE FORMUL 984 C25 H30 Cl2 N6 RESIDUE 989 70 CONECT O22 2 C21 H22 CONECT C21 3 O22 O23 C18 CONECT O23 1 C21 CONECT C18 3 C21 O20 N17 CONECT O20 1 C18 CONECT N17 3 C18 C19 C10 CONECT C19 3 N17 C28 C24 CONECT C28 3 C19 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C19 C25 C33 CONECT C33 3 C24 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT C10 3 N17 C9 C4 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C3 C36 CONECT C3 3 C7 C4 C2 CONECT C4 3 C10 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C36 4 C7 C37 H361 H362 CONECT C37 4 C36 N41 C40 H37 CONECT N41 3 C37 C61 H41 CONECT C61 3 N41 O66 C62 CONECT O66 1 C61 CONECT C62 4 C61 H621 H622 H623 CONECT C40 3 C37 O43 N44 CONECT O43 1 C40 CONECT N44 3 C40 C45 H44 CONECT C45 4 N44 C46 H451 H452 CONECT C46 4 C45 C49 H461 H462 CONECT C49 4 C46 C52 H491 H492 CONECT C52 4 C49 C55 H521 H522 CONECT C55 4 C52 H551 H552 H553 CONECT H22 1 O22 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H35 1 O35 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H44 1 N44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 END HET 989 70 HETSYN 989 COMPOUND 12, N-ACETYL-4-[(CARBOXYCARBONYL)(2-CARBOXYPHE HETSYN 2 989 NYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE HETNAM 989 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALE HETNAM 2 989 N-1-YL]-OXALYL-AMINO}-BENZOIC ACID FORMUL 989 C29 H31 N3 O7 RESIDUE 991 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C2B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 4 C2B C5B H1A H1B CONECT C2B 4 O5' C1B C3B H2A CONECT C3B 4 C2B C4B H3A H3B CONECT C4B 4 C3B C5B H4A H4B CONECT C5B 4 C1B C4B H5A H5B CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H1A 1 C1B CONECT H1B 1 C1B CONECT H2A 1 C2B CONECT H3A 1 C3B CONECT H3B 1 C3B CONECT H4A 1 C4B CONECT H4B 1 C4B CONECT H5A 1 C5B CONECT H5B 1 C5B END HET 991 46 HETSYN 991 CRA_10991 HETNAM 991 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-(C HETNAM 2 991 YCLOPENTYLOXY)BENZENOLATE FORMUL 991 C20 H20 Cl1 N3 O2 RESIDUE 994 54 CONECT C1 3 C2 C6 O22 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O17 CONECT N9 3 C4 C10 HN9 CONECT C10 3 N9 N11 N15 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 C32 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 H14 CONECT N15 2 C10 C14 CONECT O17 2 C6 C18 CONECT C18 4 O17 H181 H182 H183 CONECT O22 2 C1 C23 CONECT C23 4 O22 H231 H232 H233 CONECT O27 2 C2 C28 CONECT C28 4 O27 H281 H282 H283 CONECT C32 3 C12 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N36 H35 CONECT N36 2 C35 C37 CONECT C37 3 C32 N36 N41 CONECT N41 3 C37 C42 HN41 CONECT C42 3 N41 C43 C47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN41 1 N41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 END HET 994 54 HETNAM 994 4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1, HETNAM 2 994 3,5-triazin-2-amine FORMUL 994 C23 H22 N6 O3 RESIDUE 995 66 CONECT CX 3 CY CZ OX CONECT CY 4 CX C6 N2 HY CONECT CZ 3 CX S1 N1 CONECT OX 1 CX CONECT S1 2 CZ C2 CONECT C2 3 S1 C3 H2 CONECT C3 3 C2 N1 H3 CONECT N1 2 CZ C3 CONECT C6 4 CY C7 H61 H62 CONECT C7 4 C6 C19 H71 H72 CONECT N2 3 CY C8 HN2 CONECT C8 3 N2 C9 O3 CONECT C9 4 C8 C10 N3 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT N3 3 C9 C13 HN3 CONECT C13 3 N3 C14 O2 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT O2 1 C13 CONECT O3 1 C8 CONECT C19 4 C7 N4 H191 H192 CONECT N4 3 C19 C20 HN4 CONECT C20 4 N4 N5 N6 H20 CONECT N5 3 C20 HN51 HN52 CONECT N6 3 C20 HN61 HN62 CONECT HY 1 CY CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 995 66 HETNAM 995 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-C HETNAM 2 995 ARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE FORMUL 995 C20 H36 N6 O3 S1 RESIDUE 997 81 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 N5 C6 H43 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 H35 CONECT N5 3 C2 C10 HN5 CONECT C6 4 C2 C11 HS1 HS2 CONECT C7 4 C3 C11 HW1 HW2 CONECT C8 3 C3 C12 H36 CONECT C9 3 C4 C12 H34 CONECT C10 3 N5 C13 O14 CONECT C11 4 C6 C7 HV1 HV2 CONECT C12 3 C8 C9 H33 CONECT C13 4 C10 N15 C16 HPA CONECT O14 1 C10 CONECT N15 3 C13 C17 C18 CONECT C16 4 C13 C19 HP1 HP2 CONECT C17 3 N15 C20 O21 CONECT C18 4 N15 C19 HR1 HR2 CONECT C19 4 C16 C18 OQ2 HQ1 CONECT C20 4 C17 N22 C23 HTA CONECT O21 1 C17 CONECT N22 3 C20 C24 HN22 CONECT C23 4 C20 C25 C26 C27 CONECT C24 3 N22 C28 O29 CONECT C25 4 C23 HT11 HT12 HT13 CONECT C26 4 C23 HT21 HT22 HT23 CONECT C27 4 C23 HT31 HT32 HT33 CONECT C28 4 C24 N30 C31 HAA CONECT O29 1 C24 CONECT N30 3 C28 CNM H30 CONECT C31 4 C28 HB1 HB2 HB3 CONECT CNM 4 N30 HM1 HM2 HM3 CONECT OQ2 2 C19 C CONECT C 3 OQ2 C5 C22 CONECT C5 3 C C14 HD1 CONECT C14 3 C5 C15 HE1 CONECT C15 3 C14 C21 HZ CONECT C21 3 C15 C22 HE2 CONECT C22 3 C C21 HD2 CONECT H43 1 C2 CONECT H35 1 C4 CONECT HN5 1 N5 CONECT HS1 1 C6 CONECT HS2 1 C6 CONECT HW1 1 C7 CONECT HW2 1 C7 CONECT H36 1 C8 CONECT H34 1 C9 CONECT HV1 1 C11 CONECT HV2 1 C11 CONECT H33 1 C12 CONECT HPA 1 C13 CONECT HP1 1 C16 CONECT HP2 1 C16 CONECT HR1 1 C18 CONECT HR2 1 C18 CONECT HQ1 1 C19 CONECT HTA 1 C20 CONECT HN22 1 N22 CONECT HT11 1 C25 CONECT HT12 1 C25 CONECT HT13 1 C25 CONECT HT21 1 C26 CONECT HT22 1 C26 CONECT HT23 1 C26 CONECT HT31 1 C27 CONECT HT32 1 C27 CONECT HT33 1 C27 CONECT HAA 1 C28 CONECT H30 1 N30 CONECT HB1 1 C31 CONECT HB2 1 C31 CONECT HB3 1 C31 CONECT HM1 1 CNM CONECT HM2 1 CNM CONECT HM3 1 CNM CONECT HD1 1 C5 CONECT HE1 1 C14 CONECT HZ 1 C15 CONECT HE2 1 C21 CONECT HD2 1 C22 END HET 997 81 HETSYN 997 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRA HETSYN 2 997 HYDRONAPHTHALEN-1-YL)PROLINAMIDE HETNAM 997 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRY HETNAM 2 997 L]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETR HETNAM 3 997 AHYDRO-NAPHTHALEN-1-YL)-AMIDE FORMUL 997 C31 H42 N4 O4 RESIDUE 998 70 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 N5 C6 H43 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 H35 CONECT N5 3 C2 C10 H44 CONECT C6 4 C2 C11 HS1 HS2 CONECT C7 4 C3 C11 HW1 HW2 CONECT C8 3 C3 C12 H36 CONECT C9 3 C4 C12 H34 CONECT C10 3 N5 C13 O14 CONECT C11 4 C6 C7 HV1 HV2 CONECT C12 3 C8 C9 H33 CONECT C13 4 C10 N15 C16 HPA CONECT O14 1 C10 CONECT N15 3 C13 C17 C18 CONECT C16 4 C13 C19 HP1 HP2 CONECT C17 3 N15 C20 O21 CONECT C18 4 N15 C19 HR1 HR2 CONECT C19 4 C16 C18 HQ1 HQ2 CONECT C20 4 C17 N22 C23 HTA CONECT O21 1 C17 CONECT N22 3 C20 C24 H53 CONECT C23 4 C20 C25 C26 C27 CONECT C24 3 N22 C28 O29 CONECT C25 4 C23 HT11 HT12 HT13 CONECT C26 4 C23 HT21 HT22 HT23 CONECT C27 4 C23 HT31 HT32 HT33 CONECT C28 4 C24 N30 C31 HAA CONECT O29 1 C24 CONECT N30 3 C28 CNM H67 CONECT C31 4 C28 HB1 HB2 HB3 CONECT CNM 4 N30 HM1 HM2 HM3 CONECT H43 1 C2 CONECT H35 1 C4 CONECT H44 1 N5 CONECT HS1 1 C6 CONECT HS2 1 C6 CONECT HW1 1 C7 CONECT HW2 1 C7 CONECT H36 1 C8 CONECT H34 1 C9 CONECT HV1 1 C11 CONECT HV2 1 C11 CONECT H33 1 C12 CONECT HPA 1 C13 CONECT HP1 1 C16 CONECT HP2 1 C16 CONECT HR1 1 C18 CONECT HR2 1 C18 CONECT HQ1 1 C19 CONECT HQ2 1 C19 CONECT HTA 1 C20 CONECT H53 1 N22 CONECT HT11 1 C25 CONECT HT12 1 C25 CONECT HT13 1 C25 CONECT HT21 1 C26 CONECT HT22 1 C26 CONECT HT23 1 C26 CONECT HT31 1 C27 CONECT HT32 1 C27 CONECT HT33 1 C27 CONECT HAA 1 C28 CONECT H67 1 N30 CONECT HB1 1 C31 CONECT HB2 1 C31 CONECT HB3 1 C31 CONECT HM1 1 CNM CONECT HM2 1 CNM CONECT HM3 1 CNM END HET 998 70 HETSYN 998 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRY HETSYN 2 998 L]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAP HETSYN 3 998 HTHALEN-1-YL)-AMIDE HETNAM 998 N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHT HETNAM 2 998 HALEN-1-YL)PROLINAMIDE FORMUL 998 C25 H38 N4 O3 RESIDUE 9AC 25 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C14 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 C12 C13 C15 CONECT N10 2 C11 C14 CONECT C11 3 C5 N10 C12 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 N10 C13 CONECT C15 3 C9 O16 H9 CONECT O16 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C15 END HET 9AC 25 HETSYN 9AC 9-ACRIDINOYL HETNAM 9AC 9-ACRIDINECARBONYL FORMUL 9AC C14 H9 N1 O1 RESIDUE 9AD 43 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 C11 C13 N9 CONECT N10 2 C12 C14 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT N9 3 C9 H9A H9B CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HD1 CONECT ND2 3 CD3 CD7 CD8 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 ND2 CD2 HD31 HD32 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9A 1 N9 CONECT H9B 1 N9 CONECT HD1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET 9AD 43 HETNAM 9AD 9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMID HETNAM 2 9AD E FORMUL 9AD C18 H20 N4 O1 RESIDUE 9AM 38 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 N9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT N9 3 C9 HN91 HN92 CONECT O10 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HN91 1 N9 CONECT HN92 1 N9 END HET 9AM 38 HETNAM 9AM 9-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID FORMUL 9AM C11 H18 N2 O7 RESIDUE 9AP 26 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C5 C6 H3 CONECT C4 3 C2 C6 C7 CONECT C5 3 C1 C3 H5 CONECT C6 3 C3 C4 C11 CONECT C7 3 C4 C8 N1 CONECT C8 3 C7 C9 H8 CONECT N1 3 C7 HN11 HN12 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C12 H10 CONECT C11 3 C6 C9 C14 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C11 C13 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 9AP 26 HETNAM 9AP 9-AMINOPHENANTHRENE FORMUL 9AP C14 H11 N1 RESIDUE 9AR 37 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C10 CONECT C7 3 C5 C8 C11 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 H91 CONECT C10 3 C6 C9 N1 CONECT C11 3 C7 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 O6 CONECT C14 3 C8 C13 O1 CONECT C15 4 O2 O3 H151 H152 CONECT C16 3 C1 O4 O5 CONECT C17 4 O1 H171 H172 H173 CONECT O1 2 C14 C17 CONECT O2 2 C3 C15 CONECT O3 2 C4 C15 CONECT O4 1 C16 CONECT O5 2 C16 H51 CONECT O6 2 C13 H61 CONECT O7 1 N1 CONECT O8 1 N1 CONECT N1 3 C10 O7 O8 CONECT H21 1 C2 CONECT H91 1 C9 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H51 1 O5 CONECT H61 1 O6 END HET 9AR 37 HETSYN 9AR 9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOX HETSYN 2 9AR OLE-5-CARBOXYLIC ACID HETNAM 9AR 9-HYDROXY ARISTOLOCHIC ACID FORMUL 9AR C17 H11 N1 O8 RESIDUE 9CA 22 CONECT C9A 3 C1 C4A N9 CONECT C1 3 C9A C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C9A C4 C4B CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 N9 CONECT N9 3 C9A C8A HN9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 END HET 9CA 22 HETNAM 9CA 9H-CARBAZOLE FORMUL 9CA C12 H9 N1 RESIDUE 9DA 16 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 C9 HC8 CONECT C9 3 C4 C8 HC9 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 END HET 9DA 16 HETNAM 9DA 9-DEAZAADENINE FORMUL 9DA C6 H6 N4 RESIDUE 9DG 17 CONECT C9 3 C8 C4 H9 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 9DG 17 HETNAM 9DG 9-DEAZAGUANINE FORMUL 9DG C6 H6 N4 O1 RESIDUE 9DI 32 CONECT C9 3 C4 C8 C1' CONECT C4 3 C9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 HN7 CONECT C8 3 C9 N7 H8 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C9 O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 9DI 32 HETNAM 9DI 9-DEAZAINOSINE FORMUL 9DI C11 H13 N3 O5 RESIDUE 9HP 33 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 N5 HC4 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 HC6 CONECT C10 3 C1 C11 C16 CONECT C11 3 C10 C12 N19 CONECT C12 3 C11 C13 H12 CONECT C13 3 C2 C12 H13 CONECT C16 3 C10 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 N19 H18 CONECT N19 2 C11 C18 CONECT C22 3 C23 C27 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C17 C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 O32 CONECT O32 2 C27 H32 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 O32 END HET 9HP 33 HETNAM 9HP 9-(4-HYDROXYPHENYL)-2,7-PHENANTHROLINE FORMUL 9HP C18 H12 N2 O1 RESIDUE 9HX 15 CONECT C9 3 C8 C4 H9 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT H2 1 C2 END HET 9HX 15 HETNAM 9HX 9-DEAZAHYPOXANTHINE FORMUL 9HX C6 H5 N3 O1 RESIDUE 9IN 94 CONECT C4 3 O1 C1 H4 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 O1 H3 CONECT O1 2 C4 C3 CONECT C1 3 C4 C2 C5 CONECT C5 3 C1 O2 N2 CONECT O2 1 C5 CONECT N2 3 C5 C6 HN2 CONECT C6 4 N2 C8 C7 H6 CONECT C8 4 C6 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C7 3 C6 O3 N3 CONECT O3 1 C7 CONECT N3 3 C7 C11 HN3 CONECT C11 4 N3 C12 C15 H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 3 C11 O4 N4 CONECT O4 1 C15 CONECT N4 3 C15 C16 HN4 CONECT C16 4 N4 C17 C21 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C16 O5 N5 CONECT O5 1 C21 CONECT N5 3 C21 C22 HN5 CONECT C22 4 N5 C23 C28 H22 CONECT C23 3 C22 C24 H23 CONECT C28 4 C22 C29 H281 H282 CONECT C29 4 C28 C30 C32 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N6 H311 H312 CONECT N6 3 C31 C32 HN6 CONECT C32 3 C29 N6 O8 CONECT O8 1 C32 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 O6 O7 CONECT O6 1 C25 CONECT O7 2 C25 C26 CONECT C26 4 O7 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN5 1 N5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN6 1 N6 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 9IN 94 HETSYN 9IN (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]- HETSYN 2 9IN 3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL- HETSYN 3 9IN 5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC A HETSYN 4 9IN CID ETHYL ESTER HETNAM 9IN N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-O HETNAM 2 9IN XO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-L HETNAM 3 9IN EUCINAMIDE FORMUL 9IN C32 H49 N5 O8 RESIDUE 9IP 41 CONECT C1 4 O2 H11A H12A H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 C23 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C23 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 N22 CONECT N22 3 C21 H221 H222 CONECT C23 3 C9 C13 H23 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 END HET 9IP 41 HETNAM 9IP N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAM HETNAM 2 9IP INE FORMUL 9IP C18 H18 N4 O1 RESIDUE 9MG 19 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C12 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C12 CONECT C6 3 C5 O7 N8 CONECT O7 2 C6 HO7 CONECT N8 2 C6 C9 CONECT C9 3 N8 N10 N11 CONECT N10 3 C9 H101 H102 CONECT N11 2 C9 C12 CONECT C12 3 N2 C5 N11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H101 1 N10 CONECT H102 1 N10 END HET 9MG 19 HETNAM 9MG 9-METHYLGUANINE FORMUL 9MG C6 H7 N5 O1 RESIDUE 9MR 44 CONECT O2B 2 C2B HO2B CONECT C2B 4 O2B C3B C1B H2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B HO4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B HO6B CONECT O5B 2 C5B C1B CONECT C1B 4 C2B O5B O3A H1B CONECT O3A 2 C1B C3A CONECT C3A 4 O3A C4A C2A H3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT C5M 4 C4A N5A H5M1 H5M2 CONECT N5A 3 C5M C1A HN5A CONECT C1A 4 N5A C2A H1A1 H1A2 CONECT C2A 4 C3A C1A C6A H2A CONECT C6A 4 C2A O6A H6A1 H6A2 CONECT O6A 2 C6A HO6A CONECT HO2B 1 O2B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4B 1 C4B CONECT HO4B 1 O4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO6B 1 O6B CONECT H1B 1 C1B CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HN5A 1 N5A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H2A 1 C2A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6A 1 O6A END HET 9MR 44 HETSYN 9MR CELLOBIOSE-LIKE ISOFAGOMINE HETNAM 9MR (3R,4R,5R)-3-HYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-4-YL BE HETNAM 2 9MR TA-D-GLUCOPYRANOSIDE FORMUL 9MR C12 H23 N1 O8 RESIDUE 9OH 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 O21 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 4 C11 C13 O22 H121 CONECT C13 4 C12 C14 O22 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H201 CONECT O21 2 C9 H211 CONECT O22 2 C12 C13 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 O20 CONECT H211 1 O21 END HET 9OH 54 HETNAM 9OH (TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID FORMUL 9OH C18 H32 O4 RESIDUE 9PP 33 CONECT N9 3 C8 C4 C10 CONECT C8 3 N9 N7 H81 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 O13 H111 CONECT C12 4 C11 H121 H122 H123 CONECT O13 2 C11 C14 CONECT P 4 C14 O2P O3P O1P CONECT C14 4 O13 P H141 H142 CONECT O2P 1 P CONECT O3P 1 P CONECT O1P 1 P CONECT H81 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET 9PP 33 HETNAM 9PP 2,6-DIAMINO-(S)-9-[2-(PHOSPHONOMETHOXY)PROPYL]PURINE FORMUL 9PP C9 H13 N6 O4 P1 2- RESIDUE 9TA 24 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C14 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 O9 C12 C13 CONECT O9 1 C9 CONECT C10 3 O10 C11 C14 CONECT O10 1 C10 CONECT C11 3 C5 C10 C12 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 C10 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 9TA 24 HETNAM 9TA 1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ETHYLAMINO]-ANTHRAQUI HETNAM 2 9TA NONE FORMUL 9TA C14 H8 O2 RESIDUE A 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET A 37 HETNAM A ADENOSINE-5'-MONOPHOSPHATE FORMUL A C10 H14 N5 O7 P1 RESIDUE A04 26 CONECT OAQ 2 CAB HOAQ CONECT CAB 3 OAQ OAR CAA CONECT OAR 1 CAB CONECT CAA 3 CAB OAP CAD CONECT OAP 2 CAA CAC CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAC HAE CONECT CAC 3 OAP CAE CAG CONECT CAG 3 CAC CAK CAJ CONECT CAK 3 CAG CAH HAK CONECT CAH 3 CAK CAF HAH CONECT CAF 3 CAH CAI HAF CONECT CAI 3 CAF CAJ HAI CONECT CAJ 3 CAG CAI OAS CONECT OAS 2 CAJ CAL CONECT CAL 4 OAS FAN FAO FAM CONECT FAN 1 CAL CONECT FAO 1 CAL CONECT FAM 1 CAL CONECT HOAQ 1 OAQ CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAI 1 CAI END HET A04 26 HETNAM A04 5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID FORMUL A04 C12 H7 F3 O4 RESIDUE A05 24 CONECT OAN 2 CAB HOAN CONECT CAB 3 OAN OAO CAA CONECT OAO 1 CAB CONECT CAA 3 CAB OAM CAD CONECT OAM 2 CAA CAC CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAC HAE CONECT CAC 3 OAM CAE CAG CONECT CAG 3 CAC CAK CAJ CONECT CAK 3 CAG CAH HAK CONECT CAH 3 CAK CAF HAH CONECT CAF 3 CAH NAL CAI CONECT NAL 3 CAF OAQ OAP CONECT OAQ 1 NAL CONECT OAP 1 NAL CONECT CAI 3 CAF CAJ HAI CONECT CAJ 3 CAG CAI CLAR CONECT CLAR 1 CAJ CONECT HOAN 1 OAN CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAI 1 CAI END HET A05 24 HETNAM A05 5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID FORMUL A05 C11 H6 Cl1 N1 O5 RESIDUE A12 44 CONECT PB 4 O1B O2B O3B C3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HXT CONECT PA 4 O1A O2A C3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT C3A 4 PB PA H3A1 H3A2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HXT 1 O3B CONECT HOA2 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET A12 44 HETSYN A12 ALPHA,BETA-METHYLENEADENOSINE-5'-DIPHOSPHATE HETNAM A12 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER FORMUL A12 C11 H17 N5 O9 P2 RESIDUE A14 46 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 C15 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 C15 H16 CONECT S17 2 C16 C32 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT C30 4 C31 C32 C15 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 S17 C30 C33 C37 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 H371 H372 H373 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT C15 4 C13 C16 C30 H15 CONECT H2 1 C2 CONECT H20 1 O20 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H30 1 C30 CONECT H43 1 O43 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET A14 46 HETNAM A14 (1S,4S,5S,7R)-7-{[(5S)-5-AMINO-5-CARBOXYPENTANOYL]AMINO HETNAM 2 A14 }-3,3-DIMETHYL-6-OXO-2-THIABICYCLO[3.2.0]HEPTANE-4-CARB HETNAM 3 A14 OXYLIC ACID FORMUL A14 C15 H22 N2 O6 S1 RESIDUE A15 44 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C2 C6 C10 CONECT C12 4 C10 C13 C19 O1 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CL1 CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL2 CONECT C22 3 C21 C23 O4 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1 2 C1 C12 CONECT O2 1 C1 CONECT O3 2 C16 HO3 CONECT O4 2 C22 HO4 CONECT CL1 1 C15 CONECT CL2 1 C21 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET A15 44 HETSYN A15 A156 HETNAM A15 3'-3"-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN-1-ONE FORMUL A15 C24 H14 Cl2 O4 RESIDUE A18 25 CONECT OAN 1 CAE CONECT CAE 3 OAN OAO CAA CONECT OAO 2 CAE HOAO CONECT CAA 3 CAE OAM CAB CONECT OAM 2 CAA CAD CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 OAM CAC CAL CONECT CAL 4 CAD CAK HAL1 HAL2 CONECT CAK 3 CAL CAF CAJ CONECT CAF 3 CAK CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAK CAI CLAP CONECT CLAP 1 CAJ CONECT HOAO 1 OAO CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI END HET A18 25 HETNAM A18 5-(2-CHLOROBENZYL)-2-FUROIC ACID FORMUL A18 C12 H9 Cl1 O3 RESIDUE A19 30 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 H11 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 BR18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C19 CONECT BR18 1 C15 CONECT C19 3 C17 O20 O21 CONECT O20 2 C19 H20 CONECT O21 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 O20 END HET A19 30 HETNAM A19 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID FORMUL A19 C13 H9 Br1 Cl1 N1 O4 S1 RESIDUE A1A 83 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 N24 H321 H322 CONECT C7 4 O8 H7C1 H7C2 H7C3 CONECT C4 4 C1 N24 H4C1 H4C2 CONECT O3 1 C30 CONECT N1 3 C30 C41 H1 CONECT C22 4 C23 C1 H221 H222 CONECT O6 2 C1 H6 CONECT O8 2 C7 C30 CONECT C10 3 O11 N12 C1 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C30 3 O3 N1 O8 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 H431 H432 H433 CONECT C1 4 C4 C22 O6 C10 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O46 N47 CONECT N24 3 C32 C4 N47 CONECT O46 1 C45 CONECT N47 3 C45 N24 H47 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 O6 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H47 1 N47 END HET A1A 83 HETNAM A1A 6-AMINO HEXANOIC ACID FORMUL A1A C33 H40 N4 O6 RESIDUE A1E 81 CONECT C1 4 C2 C6 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N12 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 N10 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C5 C9 H10 CONECT O11 1 C9 CONECT N12 3 C3 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 H23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 N27 C33 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 C34 CONECT C29 3 C24 C28 C37 CONECT C30 3 C25 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C26 C32 H33 CONECT C34 4 C28 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C29 C36 H371 H372 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 N23 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 END HET A1E 81 HETSYN A1E (R)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 HETSYN 2 A1E ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODEC HETSYN 3 A1E ANE; (R)-TACRINE(10)-HUPYRIDONE HETNAM A1E (5R)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL] HETNAM 2 A1E AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE FORMUL A1E C32 H44 N4 O1 RESIDUE A1P 35 CONECT P 4 O1P O2P O5' HP1 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HA CONECT H2P 1 O2P CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT HP1 1 P END HET A1P 35 HETNAM A1P 9-{2-DEOXY-5-O-[HYDROXY(OXIDO)PHOSPHINO]-BETA-L-ERYTHRO HETNAM 2 A1P -PENTOFURANOSYL}-9H-PURIN-2-AMINE FORMUL A1P C10 H14 N5 O5 P1 RESIDUE A1R 59 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O5N CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O5N 2 PB C5N CONECT C5N 4 O5N C4N H5N1 H5N2 CONECT N4N 3 C1N C4N HN4N CONECT C1N 4 N4N C2N H1N1 H1N2 CONECT O2N 2 C2N HO2N CONECT C2N 4 C1N O2N C3N H2N CONECT O3N 2 C3N HO3N CONECT C3N 4 C2N O3N C4N H3N CONECT C4N 4 C5N N4N C3N H4N CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT HN4N 1 N4N CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT HO2N 1 O2N CONECT H2N 1 C2N CONECT HO3N 1 O3N CONECT H3N 1 C3N CONECT H4N 1 C4N END HET A1R 59 HETNAM A1R 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2- HETNAM 2 A1R YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL] HETNAM 3 A1R ADENOSINE FORMUL A1R C15 H24 N6 O12 P2 RESIDUE A1T 97 CONECT O25 1 C23 CONECT C23 3 O25 C26 N22 CONECT C26 3 C23 C30 N29 CONECT C30 3 C26 C34 H30 CONECT C34 3 C30 C36 H34 CONECT C36 3 C34 C38 C33 CONECT C38 4 C36 C40 H381 H382 CONECT C40 4 C38 C43 H401 H402 CONECT C43 4 C40 C46 H431 H432 CONECT C46 4 C43 C48 H461 H462 CONECT C48 4 C46 H481 H482 H483 CONECT C33 3 C36 N29 H33 CONECT N29 2 C26 C33 CONECT N22 3 C23 C24 C21 CONECT C24 4 N22 C28 C27 H24 CONECT C28 4 C24 C32 H281 H282 CONECT C32 4 C28 N35 H321 H322 CONECT N35 3 C32 C37 C31 CONECT C37 4 N35 C39 H371 H372 CONECT C39 3 C37 C42 N41 CONECT C42 3 C39 C45 H42 CONECT C45 3 C42 C47 H45 CONECT C47 3 C45 C44 H47 CONECT C44 3 C47 N41 H44 CONECT N41 2 C39 C44 CONECT C31 4 N35 C27 H311 H312 CONECT C27 4 C24 C31 H271 H272 CONECT C21 4 N22 C20 H211 H212 CONECT C20 3 C21 C18 C19 CONECT C18 3 C20 C16 H18 CONECT C16 3 C18 C15 H16 CONECT C19 3 C20 C17 H19 CONECT C17 3 C19 C15 H17 CONECT C15 3 C16 C17 C14 CONECT C14 3 C15 C11 C12 CONECT C11 3 C14 C7 H11 CONECT C7 3 C11 C4 H7 CONECT C12 3 C14 C8 H12 CONECT C8 3 C12 C4 H8 CONECT C4 3 C7 C8 C2 CONECT C2 3 C4 O1 N3 CONECT O1 1 C2 CONECT N3 3 C2 C6 C5 CONECT C6 4 N3 C10 H61 H62 CONECT C10 4 C6 C13 H101 H102 CONECT C13 4 C10 C9 H131 H132 CONECT C9 4 C13 C5 H91 H92 CONECT C5 4 N3 C9 H51 H52 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H33 1 C33 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H44 1 C44 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H51 1 C5 CONECT H52 1 C5 END HET A1T 97 HETNAM A1T 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]M HETNAM 2 A1T ETHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE HETNAM 3 A1T -2-CARBOXAMIDE FORMUL A1T C41 H49 N5 O2 RESIDUE A22 76 CONECT P2D 4 O11 O12 O13 O2D CONECT O11 2 P2D H1PA CONECT O12 2 P2D H2PA CONECT O13 1 P2D CONECT P1A 4 O14 O15 O5D O18 CONECT O14 2 P1A H5PA CONECT O15 1 P1A CONECT O5D 2 P1A C5D CONECT C5D 4 O5D C4D HD1 HD2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3CA CONECT O3D 2 C3D H3OA CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 P2D C2D CONECT C1D 4 O4D C2D N9A H1D CONECT N9A 3 C1D C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT P1B 4 O16 O17 O18 O5E CONECT O16 2 P1B H1PB CONECT O17 1 P1B CONECT O18 2 P1A P1B CONECT O5E 2 P1B C5E CONECT C5E 4 O5E C4E HE1 HE2 CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3CB CONECT O3E 2 C3E H3OB CONECT C2E 4 C3E O2E C1E H2CB CONECT O2E 2 C2E H2OB CONECT C1E 4 O4E C2E N9B H1E CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B N6B N1B CONECT N6B 3 C6B H6B1 H6B2 CONECT N1B 2 C6B C2B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT H1PA 1 O11 CONECT H2PA 1 O12 CONECT H5PA 1 O14 CONECT HD1 1 C5D CONECT HD2 1 C5D CONECT H4D 1 C4D CONECT H3CA 1 C3D CONECT H3OA 1 O3D CONECT H2D 1 C2D CONECT H1D 1 C1D CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H1PB 1 O16 CONECT HE1 1 C5E CONECT HE2 1 C5E CONECT H4E 1 C4E CONECT H3CB 1 C3E CONECT H3OB 1 O3E CONECT H2CB 1 C2E CONECT H2OB 1 O2E CONECT H1E 1 C1E CONECT H8B 1 C8B CONECT H6B1 1 N6B CONECT H6B2 1 N6B CONECT H2B 1 C2B END HET A22 76 HETSYN A22 2'-PHOSPHATE BIS(ADENOSINE)-5'-DIPHOSPHATE HETNAM A22 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETNAM 2 A22 ETRAHYDROFURAN-2-YL]METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H HETNAM 3 A22 -PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN- HETNAM 4 A22 2-YL]METHYL DIHYDROGEN DIPHOSPHATE FORMUL A22 C20 H27 N10 O16 P3 RESIDUE A23 39 CONECT PC 4 O1C O2C O3' O2' CONECT O1C 1 PC CONECT O2C 2 PC HOC2 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 PC C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 PC C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOC2 1 O2C CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET A23 39 HETNAM A23 ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE FORMUL A23 C10 H13 N5 O9 P2 RESIDUE A24 59 CONECT C1 4 O1 C2 O5 H11 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H41 CONECT O4 2 C4 HO41 CONECT C5 4 C4 O5 C6 H51 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO1 CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' N1' CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' H6'1 CONECT N1' 3 C3' O1' O2' CONECT O1' 1 N1' CONECT O2' 1 N1' CONECT C7' 3 C5' O3' N2' CONECT O3' 1 C7' CONECT N2' 3 C7' C8' HN21 CONECT O1B 2 C2B C6B CONECT C2B 4 O1B C3B H2A1 H2'2 CONECT C3B 4 C2B N4' H3'1 H3'2 CONECT N4' 3 C3B C5B C7B CONECT C5B 4 N4' C6B H5'1 H5'2 CONECT C6B 4 O1B C5B H6A1 H6'2 CONECT C7B 4 N4' C8' H7'1 H7'2 CONECT C8' 4 N2' C7B H8'1 H8'2 CONECT H11 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT HO41 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O6 CONECT H2'1 1 C2' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT HN21 1 N2' CONECT H2A1 1 C2B CONECT H2'2 1 C2B CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H6A1 1 C6B CONECT H6'2 1 C6B CONECT H7'1 1 C7B CONECT H7'2 1 C7B CONECT H8'1 1 C8' CONECT H8'2 1 C8' END HET A24 59 HETSYN A24 BMSC-0011 HETNAM A24 (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL) HETNAM 2 A24 -GALACTOPYRANOSIDE FORMUL A24 C19 H27 N3 O10 RESIDUE A26 30 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 N15 CONECT C11 4 C3 F12 F13 F14 CONECT F12 1 C11 CONECT F13 1 C11 CONECT F14 1 C11 CONECT N15 3 C6 C16 HN11 CONECT C16 3 N15 C17 O25 CONECT C17 4 C16 C18 C19 H17 CONECT C18 2 C17 N26 CONECT C19 4 C17 O20 C21 H19 CONECT O20 2 C19 HO20 CONECT C21 4 C19 H211 H212 H213 CONECT O25 1 C16 CONECT N26 1 C18 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT HN11 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET A26 30 HETSYN A26 ANTIPROLIFERATIVE AGENT A771726 HETNAM A26 2-CYANO-3-HYDROXY-N-(4-TRIFLUOROMETHYL-PHENYL)-BUTYRAMI HETNAM 2 A26 DE FORMUL A26 C12 H11 F3 N2 O2 RESIDUE A2D 71 CONECT PA 4 O1A O2A O3A O5D CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O5E CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D HD1 HD2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3CA CONECT O3D 2 C3D H3OA CONECT C2D 4 C3D O2D C1D H2CA CONECT O2D 2 C2D H2OA CONECT C1D 4 O4D C2D N9A H1D CONECT N9A 3 C1D C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5E 2 PB C5E CONECT C5E 4 O5E C4E HE1 HE2 CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3CB CONECT O3E 2 C3E H3OB CONECT C2E 4 C3E O2E C1E H2CB CONECT O2E 2 C2E H2OB CONECT C1E 4 O4E C2E N9B H1E CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B N6B N1B CONECT N6B 3 C6B H6B1 H6B2 CONECT N1B 2 C6B C2B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT HD1 1 C5D CONECT HD2 1 C5D CONECT H4D 1 C4D CONECT H3CA 1 C3D CONECT H3OA 1 O3D CONECT H2CA 1 C2D CONECT H2OA 1 O2D CONECT H1D 1 C1D CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT HE1 1 C5E CONECT HE2 1 C5E CONECT H4E 1 C4E CONECT H3CB 1 C3E CONECT H3OB 1 O3E CONECT H2CB 1 C2E CONECT H2OB 1 O2E CONECT H1E 1 C1E CONECT H8B 1 C8B CONECT H6B1 1 N6B CONECT H6B2 1 N6B CONECT H2B 1 C2B END HET A2D 71 HETSYN A2D BIS(ADENOSINE)-5'-DIPHOSPHATE HETNAM A2D BIS{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDR HETNAM 2 A2D OXYTETRAHYDROFURAN-2-YL]METHYL} DIHYDROGEN DIPHOSPHATE FORMUL A2D C20 H26 N10 O13 P2 RESIDUE A2E 81 CONECT O11 1 C9 CONECT C9 3 O11 C8 N10 CONECT C8 3 C9 C7 H8 CONECT N10 3 C9 C5 H10 CONECT C5 3 N10 C6 C4 CONECT C6 4 C5 C1 H61 H62 CONECT C4 3 C5 C7 C3 CONECT C7 3 C8 C4 H7 CONECT C3 4 C4 C2 N12 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C2 H11 H12A CONECT N12 3 C3 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 H23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 C30 C26 CONECT C30 4 C25 C31 H301 H302 CONECT C26 3 C25 C33 N27 CONECT C33 4 C26 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C30 C32 H311 H312 CONECT N27 2 C26 C28 CONECT C28 3 N27 C34 C29 CONECT C34 3 C28 C35 H34 CONECT C29 3 C24 C28 C37 CONECT C37 3 C29 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C34 C36 H35 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 N23 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 END HET A2E 81 HETSYN A2E (S)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 HETSYN 2 A2E ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODEC HETSYN 3 A2E ANE; (S)-TACRINE(10)-HUPYRIDONE HETNAM A2E (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL] HETNAM 2 A2E AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE FORMUL A2E C32 H44 N4 O1 RESIDUE A2G 30 CONECT C1 4 C2 O O1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H81 H82 H83 CONECT O 2 C1 C5 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT N2 3 C2 C7 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HN2 1 N2 END HET A2G 30 HETNAM A2G N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE FORMUL A2G C8 H15 N1 O6 RESIDUE A2L 47 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C1' C3' H2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP3 OP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' CA' CONECT CA' 4 O3' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H3' 1 C3' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 END HET A2L 47 HETNAM A2L 3'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE FORMUL A2L C13 H20 N5 O8 P1 RESIDUE A2M 40 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CM' CONECT C1' 4 O4' C2' N9 H1' CONECT CM' 4 O2' HM'1 HM'2 HM'3 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET A2M 40 HETNAM A2M 2'-O-METHYL-ADENOSINE-5'-MONOPHOSPHATE FORMUL A2M C11 H16 N5 O7 P1 RESIDUE A2P 42 CONECT P1 4 O1P O2P O3P O2' CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT P2 4 O4P O5P O6P O5' CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT O5' 2 P2 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P1 C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET A2P 42 HETNAM A2P ADENOSINE-2'-5'-DIPHOSPHATE FORMUL A2P C10 H15 N5 O10 P2 RESIDUE A2T 88 CONECT O22 1 C20 CONECT C20 3 O22 C23 N19 CONECT C23 3 C20 C27 C26 CONECT C27 3 C23 C31 H27 CONECT C31 3 C27 C33 H31 CONECT C33 3 C31 C35 C30 CONECT C35 4 C33 C37 H351 H352 CONECT C37 4 C35 C39 H371 H372 CONECT C39 4 C37 C42 H391 H392 CONECT C42 4 C39 C43 H421 H422 CONECT C43 4 C42 H431 H432 H433 CONECT C30 3 C33 C26 H30 CONECT C26 3 C23 C30 H26 CONECT N19 3 C20 C21 C18 CONECT C21 4 N19 C25 C24 H21 CONECT C25 4 C21 C29 H251 H252 CONECT C29 4 C25 N32 H291 H292 CONECT N32 3 C29 C34 C28 CONECT C34 4 N32 C36 H341 H342 CONECT C36 4 C34 C38 H361 H362 CONECT C38 4 C36 C41 C40 H38 CONECT C41 4 C38 H411 H412 H413 CONECT C40 4 C38 H401 H402 H403 CONECT C28 4 N32 C24 H281 H282 CONECT C24 4 C21 C28 H241 H242 CONECT C18 4 N19 C17 H181 H182 CONECT C17 3 C18 C15 C16 CONECT C15 3 C17 C13 H15 CONECT C13 3 C15 C12 H13 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 C12 H14 CONECT C12 3 C13 C14 N44 CONECT N44 3 C12 C45 C4 CONECT C45 4 N44 H451 H452 H453 CONECT C4 3 N44 C2 C8 CONECT C2 3 C4 C3 H2 CONECT C8 3 C4 C9 H8 CONECT C9 3 C8 N6 H9 CONECT N6 2 C9 C3 CONECT C3 3 C2 N6 H3 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H3 1 C3 END HET A2T 88 HETNAM A2T N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDI HETNAM 2 A2T N-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE FORMUL A2T C35 H48 N4 O1 RESIDUE A32 62 CONECT C1 4 O1 C2 O5 H11 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H41 CONECT O4 2 C4 HO41 CONECT C5 4 C4 O5 C6 H51 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO1 CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' N1' CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' H6'1 CONECT N1' 3 C3' O1' O2' CONECT O1' 1 N1' CONECT O2' 1 N1' CONECT C7' 3 C5' O3' N2' CONECT O3' 1 C7' CONECT N2' 3 C7' C9' HN21 CONECT O1B 2 C2B C6B CONECT C2B 4 O1B C3B H2A1 H2'2 CONECT C3B 4 C2B N4' H3'1 H3'2 CONECT N4' 3 C3B C5B C7B CONECT C5B 4 N4' C6B H5'1 H5'2 CONECT C6B 4 O1B C5B H6A1 H6'2 CONECT C7B 4 N4' C8' H7'1 H7'2 CONECT C8' 4 C7B C9' H8'1 H8'2 CONECT C9' 4 N2' C8' H9'1 H9'2 CONECT H11 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT HO41 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O6 CONECT H2'1 1 C2' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT HN21 1 N2' CONECT H2A1 1 C2B CONECT H2'2 1 C2B CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H6A1 1 C6B CONECT H6'2 1 C6B CONECT H7'1 1 C7B CONECT H7'2 1 C7B CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' END HET A32 62 HETSYN A32 BMSC-0010 HETNAM A32 (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL HETNAM 2 A32 )-GALACTOPYRANOSIDE FORMUL A32 C20 H29 N3 O10 RESIDUE A33 22 CONECT C1 3 C2 O12 O11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C9 NZ CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O51 O52 CONECT O92 1 C9 CONECT C9 3 C3 O92 O91 CONECT O91 2 C9 H91 CONECT O12 1 C1 CONECT O11 2 C1 H11 CONECT NZ 3 C3 HZ1 HZ2 CONECT O51 2 C5 H51 CONECT O52 1 C5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT H91 1 O91 CONECT H11 1 O11 CONECT H51 1 O51 END HET A33 22 HETNAM A33 2-(carboxymethyl)-D-aspartic acid FORMUL A33 C6 H9 N1 O6 RESIDUE A34 39 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT C11 4 N6 H111 H112 H113 CONECT N6 3 C6 C11 H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HA CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HA 1 O3' END HET A34 39 HETNAM A34 N6-METHYL DEOXYADENOSINE 5'-MONOPHOSPHATE FORMUL A34 C11 H16 N5 O6 P1 RESIDUE A35 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 N9 N7 H8 CONECT N2 3 C2 CH2 H2 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 H6N1 H6N2 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HA CONECT O3P 2 P H3P CONECT CH2 4 N2 HH21 HH22 HH23 CONECT H8 1 C8 CONECT H2 1 N2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H3P 1 O3P CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 END HET A35 41 HETNAM A35 2-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE FORMUL A35 C11 H17 N6 O6 P1 RESIDUE A37 29 CONECT C 3 C2 C6 H CONECT C2 3 C C3 H2 CONECT C3 3 C2 C4 CL2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S CONECT C6 3 C C5 CL3 CONECT S 4 C5 O O9 N CONECT O 1 S CONECT O9 1 S CONECT N 3 S C11 HN CONECT C11 3 N N12 O20 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL1 C17 CONECT CL1 1 C15 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 O20 CONECT O20 2 C11 C19 CONECT CL2 1 C3 CONECT CL3 1 C6 CONECT H 1 C CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN 1 N CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 END HET A37 29 HETNAM A37 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESUL HETNAM 2 A37 FONAMIDE FORMUL A37 C13 H7 Cl3 N2 O3 S1 RESIDUE A38 37 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O 1 C8 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7 1 N7 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 END HET A38 37 HETNAM A38 8-OXY DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL A38 C10 H14 N5 O7 P1 RESIDUE A39 40 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CH3 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CH3 4 O2' HH31 HH32 HH33 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET A39 40 HETNAM A39 2'-O-METHYL-ADENOSINE 5'-MONOPHOSPHATE FORMUL A39 C11 H16 N5 O7 P1 RESIDUE A3A 36 CONECT C8A 3 N9A N7A H8A CONECT N9A 3 C8A C4A C1' CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A N7A C6A CONECT N7A 2 C8A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HN61 HN62 CONECT P 4 OP1 OP2 O6' O1 CONECT OP1 1 P CONECT OP2 2 P H2P CONECT O6' 2 P C5' CONECT C5' 4 O6' C4' H5' H5'' CONECT C4' 4 C5' O5' C3' H4' CONECT O5' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 N9A O5' C2' H1' CONECT O1 2 P HO1 CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HO1 1 O1 END HET A3A 36 HETNAM A3A 2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE FORMUL A3A C10 H14 N5 O6 P1 RESIDUE A3B 14 CONECT CAA 3 CAE HAA1 HAA2 CONECT CAE 3 CAA CAG HAE CONECT CAG 4 CAE CAF NAB HAG CONECT CAF 3 CAG OAD OAC CONECT OAD 1 CAF CONECT OAC 1 CAF CONECT NAB 4 CAG HAB1 HAB2 HAB3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAB3 1 NAB END HET A3B 14 HETSYN A3B 2-AMMONIOBUT-3-ENOATE, 2-AMINO-3-BUTENOATE HETNAM A3B D-VINYLGLYCINE FORMUL A3B C4 H7 N1 O2 RESIDUE A3D 72 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N C8N CONECT O7N 1 C7N CONECT C8N 4 C7N H81N H82N H83N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H81N 1 C8N CONECT H82N 1 C8N CONECT H83N 1 C8N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET A3D 72 HETNAM A3D 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE FORMUL A3D C22 H28 N6 O14 P2 RESIDUE A3M 30 CONECT C1 4 C2 C5 HC11 HC12 CONECT C2 4 C1 N3 HC21 HC22 CONECT N3 3 C2 C4 C14 CONECT C4 4 N3 C5 HC41 HC42 CONECT C5 4 C1 C4 HC51 HC52 CONECT C14 3 N3 C15 O18 CONECT C15 4 C14 C16 N19 H15 CONECT C16 4 C15 C17 C26 H16 CONECT C17 4 C16 H171 H172 H173 CONECT O18 1 C14 CONECT N19 3 C15 H191 H192 CONECT C26 4 C16 H261 H262 H263 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET A3M 30 HETNAM A3M 2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE FORMUL A3M C9 H18 N2 O1 RESIDUE A3P 42 CONECT P1 4 O1P O2P O3P O3' CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT P2 4 O4P O5P O6P O5' CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT O5' 2 P2 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P1 C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET A3P 42 HETNAM A3P ADENOSINE-3'-5'-DIPHOSPHATE FORMUL A3P C10 H15 N5 O10 P2 RESIDUE A3S 44 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' N8 H3' CONECT N8 3 C3' C HN8 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C 3 N8 CA O CONECT O 1 C CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT HN8 1 N8 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG END HET A3S 44 HETSYN A3S N'-L-SERYL-3'-AMINO-(3'-DEOXY)-ADENOSINE HETNAM A3S SERINE-3'-AMINOADENOSINE FORMUL A3S C13 H19 N7 O5 RESIDUE A40 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 N9 N7 H8 CONECT N2 3 C2 CH2 H2 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 H6N1 H6N2 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HA CONECT O3P 2 P H3P CONECT CH2 4 N2 HH21 HH22 HH23 CONECT H8 1 C8 CONECT H2 1 N2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H3P 1 O3P CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 END HET A40 41 HETNAM A40 N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE FORMUL A40 C11 H17 N6 O6 P1 RESIDUE A41 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S7 4 C4 N8 O9 O10 CONECT N8 3 S7 C11 HN8 CONECT O9 1 S7 CONECT O10 1 S7 CONECT C11 3 N8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 H18 CONECT O19 1 C17 CONECT C20 4 C14 H201 H202 H203 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 O18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET A41 33 HETNAM A41 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID FORMUL A41 C14 H13 N1 O4 S1 RESIDUE A42 35 CONECT C1 3 N2 C6 C7 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 N5 N9 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT C7 2 C1 N8 CONECT N8 1 C7 CONECT N9 3 C4 C10 HN9 CONECT C10 3 N9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CL1 CONECT C16 3 C15 C17 O21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 O19 CONECT O19 2 C18 C20 CONECT C20 4 O19 H201 H202 H203 CONECT O21 2 C16 C22 CONECT C22 4 O21 H221 H222 H223 CONECT CL1 1 C15 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET A42 35 HETNAM A42 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL HETNAM 2 A42 )UREA FORMUL A42 C14 H12 Cl1 N5 O3 RESIDUE A43 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' N H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 C3' HN1 HN2 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT HN1 1 N CONECT HN2 1 N END HET A43 37 HETNAM A43 3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE FORMUL A43 C10 H15 N6 O5 P1 RESIDUE A44 47 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA' 4 O2' C15 HA'1 HA'2 CONECT C13 4 OC' H131 H132 H133 CONECT OC' 2 C13 C15 CONECT C15 4 CA' OC' H151 H152 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 END HET A44 47 HETNAM A44 2'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE FORMUL A44 C13 H20 N5 O8 P1 RESIDUE A45 28 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 O5 C6 CONECT O5 2 C4 HO5 CONECT C6 3 C4 N7 C10 CONECT N7 2 C6 N8 CONECT N8 3 N7 N9 C12 CONECT N9 2 N8 C10 CONECT C10 3 C6 N9 N11 CONECT N11 2 C2 C10 CONECT C12 3 N8 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 3 C16 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO5 1 O5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 O19 END HET A45 28 HETNAM A45 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2- HETNAM 2 A45 YL)-BENZOIC ACID FORMUL A45 C11 H8 N6 O3 RESIDUE A47 40 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 O1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O1 2 N6 C1 CONECT C1 4 O1 H1C1 H1C2 H1C3 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT H2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET A47 40 HETNAM A47 N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE FORMUL A47 C11 H16 N5 O7 P1 RESIDUE A48 61 CONECT CAD 4 CAE HAD1 HAD2 HAD3 CONECT CAE 3 CAD CAA CAH CONECT CAA 3 CAE CAB HAA CONECT CAB 3 CAA CAC CAF CONECT CAC 4 CAB HAC1 HAC2 HAC3 CONECT CAF 3 CAB CAI HAF CONECT CAI 3 CAF CAJ CAH CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT CAH 3 CAE CAI B CONECT B 3 CAH N CAM CONECT N 3 B CAW CAP CONECT CAW 4 N CBD HAW1 HAW2 CONECT CBD 4 CAW FBF FBE FBC CONECT FBF 1 CBD CONECT FBE 1 CBD CONECT FBC 1 CBD CONECT CAP 3 N CAQ CAX CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAZ HAR CONECT CAZ 3 CAR OBA CAY CONECT OBA 2 CAZ HOBA CONECT CAY 3 CAZ CAX HAY CONECT CAX 3 CAP CAY HAX CONECT CAM 3 B CAL CAV CONECT CAL 3 CAM CAG CAK CONECT CAG 4 CAL HAG1 HAG2 HAG3 CONECT CAK 3 CAL CAT HAK CONECT CAT 3 CAK CAS CAU CONECT CAS 4 CAT HAS1 HAS2 HAS3 CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAM CAU CBB CONECT CBB 4 CAV HBB1 HBB2 HBB3 CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAA 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAF 1 CAF CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HOBA 1 OBA CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAK 1 CAK CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAU 1 CAU CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB END HET A48 61 HETSYN A48 (N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORA HETSYN 2 A48 NE HETNAM A48 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL FORMUL A48 C26 H29 B1 F3 N1 O1 RESIDUE A4C 102 CONECT OD1 1 CD1 CONECT CD1 3 OD1 ND1 C4 CONECT ND1 3 CD1 CD2 HND1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD8 CD7 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT C4 3 CD1 C3 C12 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C12 3 C4 C11 N10 CONECT C11 3 C12 C1 C9 CONECT C1 3 C2 C11 H1 CONECT N10 2 C12 C14 CONECT C14 3 N10 C5 C13 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C13 3 C14 C8 C9 CONECT C8 3 C7 C13 H8 CONECT C9 3 C11 C13 N9 CONECT N9 3 C9 CX1 HN9 CONECT CX1 4 N9 CX2 HX11 HX12 CONECT CX2 4 CX1 CX3 HX21 HX22 CONECT CX3 4 CX2 CX6 HX31 HX32 CONECT OD2 1 CD4 CONECT CD4 3 OD2 ND3 C25 CONECT ND3 3 CD4 CD5 HND3 CONECT CD5 4 ND3 CD6 HD51 HD52 CONECT CD6 4 CD5 ND4 HD61 HD62 CONECT ND4 3 CD6 CD0 CD9 CONECT CD0 4 ND4 HD01 HD02 HD03 CONECT CD9 4 ND4 HD91 HD92 HD93 CONECT C25 3 CD4 C26 C27 CONECT C26 3 C25 C15 H26 CONECT C15 3 C26 C17 H15 CONECT C27 3 C25 C16 N12 CONECT C16 3 C27 C17 C24 CONECT C17 3 C15 C16 H17 CONECT N12 2 C27 C18 CONECT C18 3 N12 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C23 H21 CONECT C22 3 C18 C23 C24 CONECT C23 3 C21 C22 H23 CONECT C24 3 C16 C22 N11 CONECT N11 3 C24 CX4 HN11 CONECT CX4 4 N11 CX5 HX41 HX42 CONECT CX5 4 CX4 CX6 HX51 HX52 CONECT CX6 4 CX3 CX5 HX61 HX62 CONECT HND1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HX11 1 CX1 CONECT HX12 1 CX1 CONECT HX21 1 CX2 CONECT HX22 1 CX2 CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HND3 1 ND3 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HD01 1 CD0 CONECT HD02 1 CD0 CONECT HD03 1 CD0 CONECT HD91 1 CD9 CONECT HD92 1 CD9 CONECT HD93 1 CD9 CONECT H26 1 C26 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN11 1 N11 CONECT HX41 1 CX4 CONECT HX42 1 CX4 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HX61 1 CX6 CONECT HX62 1 CX6 END HET A4C 102 HETNAM A4C 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ET HETNAM 2 A4C HYL]ACRIDINE-4-CARBOXAMIDE} FORMUL A4C C42 H50 N8 O2 RESIDUE A4L 138 CONECT O27 1 C26 CONECT C26 3 O27 C28 N25 CONECT C28 4 C26 H281 H282 H283 CONECT N25 3 C26 C23 H1 CONECT C23 4 N25 C24 C22 H23 CONECT C24 3 C23 N5 O4 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 N18 H191 H192 CONECT N18 3 C19 C10 H18 CONECT C10 3 N18 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL15 C1 CONECT CL15 1 C2 CONECT C9 3 C10 C14 C8 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 O16 C12 CONECT O16 2 C13 C17 CONECT C17 4 O16 H171 H172 H173 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C9 C11 N7 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C1 CONECT C1 3 C2 C6 H2 CONECT N1 3 C7 HN11 HN12 CONECT C7 4 N1 C15 H71 H72 CONECT C15 4 C7 C16 H151 H152 CONECT C16 4 C15 C18 H161 H162 CONECT C18 4 C16 C25 H181 H182 CONECT C25 4 C18 N2 C46 H25 CONECT N2 3 C25 N3 HN2 CONECT N3 3 N2 C27 HN3 CONECT C27 4 N3 C29 C42 H27 CONECT C29 3 C27 O1 N4 CONECT O1 1 C29 CONECT N4 3 C29 C30 HN4 CONECT C30 4 N4 C31 C38 H30 CONECT C31 3 C30 O2 C32 CONECT O2 1 C31 CONECT C32 3 C31 O3 C33 CONECT O3 1 C32 CONECT C33 4 C32 N5 C34 H33 CONECT N5 3 C24 C33 HN5 CONECT O4 1 C24 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 N6 H371 H372 CONECT N6 3 C37 HN61 HN62 CONECT C38 4 C30 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 N8 H411 H412 CONECT N8 3 C41 HN81 HN82 CONECT C42 4 C27 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 N9 H451 H452 CONECT N9 3 C45 HN91 HN92 CONECT C46 3 C25 O5 HC46 CONECT O5 1 C46 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H1 1 N25 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 N18 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN7 1 N7 CONECT H2 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H25 1 C25 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT HN4 1 N4 CONECT H30 1 C30 CONECT H33 1 C33 CONECT HN5 1 N5 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HC46 1 C46 END HET A4L 138 HETNAM A4L 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMIN HETNAM 2 A4L O-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL) HETNAM 3 A4L AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXY HETNAM 4 A4L L)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM FORMUL A4L C46 H73 Cl1 N11 O7 1+ RESIDUE A4P 72 CONECT N9R 3 C8R C1R C4R CONECT C8R 3 N9R N7R H8R CONECT N7R 2 C8R C5R CONECT C5R 3 N7R C6R C4R CONECT C6R 3 C5R N6R N1R CONECT N6R 3 C6R H6R1 H6R2 CONECT N1R 2 C6R C2R CONECT C1R 4 N9R O4' C2' H1R CONECT C2R 3 N1R N3R H2R CONECT N3R 2 C2R C4R CONECT C4R 3 N9R C5R N3R CONECT O5' 2 C5' PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C1R C4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C1R C3' O2' H2' CONECT O2' 2 C2' HO'2 CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HOA1 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HOB1 CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG HOG1 CONECT O2G 1 PG CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 2 PD HOD1 CONECT O2D 1 PD CONECT O3D 2 PD C6A CONECT N1 2 C2 C9 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C10 CONECT O4 1 C4 CONECT N5 2 C6 C10 CONECT C6 3 N5 C6A C7 CONECT C6A 4 O3D C6 H6A1 H6A2 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N1 N8 C10 CONECT C10 3 C4 N5 C9 CONECT H8R 1 C8R CONECT H6R1 1 N6R CONECT H6R2 1 N6R CONECT H1R 1 C1R CONECT H2R 1 C2R CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT HOA1 1 O1A CONECT HOB1 1 O1B CONECT HOG1 1 O1G CONECT HOD1 1 O1D CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 END HET A4P 72 HETNAM A4P 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN FORMUL A4P C17 H24 N10 O17 P4 RESIDUE A53 61 CONECT C1 3 C2 N5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 3 C1 C4 HN5 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 N9 O12 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C13 CONECT C11 3 C7 C10 C16 CONECT O12 1 C8 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 C22 O23 CONECT C22 3 C17 C21 H22 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 C26 N27 H25 CONECT C26 4 C25 C28 H261 H262 CONECT N27 3 C25 H271 H272 CONECT C28 3 C26 C29 C32 CONECT C29 3 C28 N30 H29 CONECT N30 3 C29 C31 H30 CONECT C31 3 N30 C32 C33 CONECT C32 3 C28 C31 C36 CONECT C33 3 C31 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H29 1 C29 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET A53 61 HETNAM A53 5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3 HETNAM 2 A53 -YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDR HETNAM 3 A53 O-INDOL-2-ONE FORMUL A53 C29 H25 N5 O2 RESIDUE A5A 47 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O N3S CONECT O 1 C CONECT N3S 3 C S H3S CONECT S 4 N3S O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3S 1 N3S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET A5A 47 HETNAM A5A '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE FORMUL A5A C13 H19 N7 O7 S1 RESIDUE A5M 36 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' H'1N H'2N CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H'1N 1 N2' CONECT H'2N 1 N2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET A5M 36 HETNAM A5M 2'-AMINE-CYTIDINE-5'-MONOPHOSPHATE FORMUL A5M C9 H15 N4 O7 P1 RESIDUE A5P 27 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET A5P 27 HETNAM A5P ARABINOSE-5-PHOSPHATE FORMUL A5P C5 H13 O8 P1 RESIDUE A66 50 CONECT C8' 4 C7' N9 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' CB H5'1 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' H1'1 H1'2 CONECT N9 3 C8' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CB 4 C5' CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET A66 50 HETNAM A66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE FORMUL A66 C15 H24 N8 O3 RESIDUE A70 123 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT O4 1 C36 CONECT O5 2 C35 HO5 CONECT N6 3 C27 C32 HN6 CONECT C7 4 C30 C32 H71 H72 CONECT C8 3 O1 N3 N2 CONECT C9 4 C10 N4 H91 H92 CONECT C10 4 C9 N3 H101 H102 CONECT C11 4 C15 N3 H111 H112 CONECT C12 4 C13 H121 H122 H123 CONECT C13 4 C12 C14 C33 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C11 N4 H151 H152 CONECT C16 4 N4 H161 H162 H163 CONECT C19 4 C18 N5 H191 H192 CONECT C20 3 C17 N5 O3 CONECT C21 4 C17 C42 H211 H212 CONECT C22 4 C23 C26 H221 H222 CONECT C24 4 C27 N5 C23 H24 CONECT C27 3 N6 C24 O2 CONECT C30 4 C7 C31 C29 H30 CONECT C31 4 C30 C5 H311 H312 CONECT C32 4 N6 C7 C35 H32 CONECT C33 4 C13 C34 C36 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 O5 C32 C34 H35 CONECT O1 1 C8 CONECT N3 3 C8 C10 C11 CONECT N4 3 C9 C15 C16 CONECT C17 4 C20 C21 N2 H17 CONECT N2 3 C8 C17 C18 CONECT C18 4 C19 N2 H181 H182 CONECT N5 3 C19 C20 C24 CONECT O3 1 C20 CONECT C23 4 C22 C24 H231 H232 CONECT C25 4 C26 H251 H252 H253 CONECT C26 4 C22 C25 H261 H262 CONECT O2 1 C27 CONECT C28 4 C29 C6 H281 H282 CONECT C29 4 C30 C28 H291 H292 CONECT C5 4 C31 C6 H51 H52 CONECT C6 4 C28 C5 H61 H62 CONECT C36 3 O4 C33 N1 CONECT N1 3 C36 C4 HN1 CONECT C4 4 C3 N1 H41A H42 CONECT C37 3 C38 C42 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C21 C37 C41 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT HO5 1 O5 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N1 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET A70 123 HETSYN A70 A70450 HETNAM A70 (2S)-2-[(3R)-3-BENZYL-4-N-(4-METHYLPIPERAZIN-1-YL-CARBO HETNAM 2 A70 NYL)2-KETOPIPERAZIN-1-YL]-HEXANOIC ACID AMIDE OF (2R,4S HETNAM 3 A70 ,5S)-5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO-PROPYLHEXANOY HETNAM 4 A70 L N-(N-AMIDE) FORMUL A70 C42 H70 N6 O5 RESIDUE A71 37 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 4 C7 PT HN81 HN82 CONECT N9 4 PT HN91 HN92 HN93 CONECT N10 4 PT H101 H102 H103 CONECT PT 4 N8 N9 N10 N11 CONECT N11 4 PT H111 H112 H113 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN93 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H103 1 N10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H113 1 N11 END HET A71 37 HETNAM A71 (6-AMINOHEXYLAMINE)(TRIAMMINE) PLATINUM(II) COMPLEX FORMUL A71 C6 H25 N5 Pt1 RESIDUE A72 53 CONECT C12 4 C13 H121 H122 H123 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 4 C17 PT H181 H182 CONECT N19 4 PT H191 H192 H193 CONECT N20 4 PT H201 H202 H203 CONECT PT 4 N18 N19 N20 N21 CONECT N21 4 PT C22 H211 H212 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H193 1 N19 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H203 1 N20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET A72 53 HETNAM A72 TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX FORMUL A72 C12 H36 N4 Pt1 RESIDUE A74 46 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C C4 CL1 CONECT S 4 C4 O1 O2 N CONECT O1 1 S CONECT O2 1 S CONECT N 3 S C6 HN CONECT C6 3 N N1 O3 CONECT N1 2 C6 C7 CONECT C7 3 N1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O4 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C7 C11 O3 CONECT O3 2 C6 C12 CONECT CL2 1 C2 CONECT CL1 1 C5 CONECT O4 2 C9 C13 CONECT C13 4 O4 H131 H132 H133 CONECT C14 3 C15 C18 H14 CONECT C15 3 C14 N2 O5 CONECT N2 2 C15 C16 CONECT C16 3 N2 C17 H16 CONECT C17 3 C11 C16 C18 CONECT C18 3 C14 C17 H18 CONECT O5 2 C15 C19 CONECT C19 4 O5 H191 H192 H193 CONECT H 1 C CONECT H1 1 C1 CONECT H3 1 C3 CONECT HN 1 N CONECT H8 1 C8 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET A74 46 HETNAM A74 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3 HETNAM 2 A74 -BENZOXAZOL-2-YL]BENZENESULFONAMIDE FORMUL A74 C20 H15 Cl2 N3 O5 S1 RESIDUE A75 40 CONECT C1 4 C2 C6 H11 H12A CONECT C2 4 C1 C3 H21A H22A CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N14 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT N14 3 C9 S15 H14 CONECT S15 4 N14 C16 O17 O18 CONECT C16 3 S15 C19 C23 CONECT O17 1 S15 CONECT O18 1 S15 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C16 C22 H23 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 O12 CONECT H14 1 N14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET A75 40 HETNAM A75 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE HETNAM 2 A75 -1-CARBOXYLIC ACID FORMUL A75 C17 H17 N1 O4 S1 RESIDUE A76 116 CONECT C1 3 O2 N3 N21 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 2 C6 C10 CONECT C9 3 C7 C11 H18 CONECT C10 3 N8 C11 H19 CONECT C11 3 C9 C10 H20 CONECT N21 3 C1 C22 H28 CONECT C22 4 N21 C23 C25 H29 CONECT C23 3 C22 O24 N37 CONECT O24 1 C23 CONECT C25 4 C22 C26 C27 H30 CONECT C26 4 C25 H31 H32 H33 CONECT C27 4 C25 H34 H35 H36 CONECT N37 3 C23 C38 H59 CONECT C38 4 N37 C39 C46 H60 CONECT C39 4 C38 C40 H61 H62 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H63 CONECT C42 3 C41 C43 H64 CONECT C43 3 C42 C44 H65 CONECT C44 3 C43 C45 H66 CONECT C45 3 C40 C44 H67 CONECT C46 4 C38 O47 C49 H68 CONECT O47 2 C46 H69 CONECT O48 2 C49 H70 CONECT C49 4 C46 O48 C51 H71 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H1 H10 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 2 C8 C14 CONECT C13 3 C12 C15 H5 CONECT C14 3 N10 C15 H6 CONECT C15 3 C13 C14 H7 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H28 1 N21 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H59 1 N37 CONECT H60 1 C38 CONECT H61 1 C39 CONECT H62 1 C39 CONECT H63 1 C41 CONECT H64 1 C42 CONECT H65 1 C43 CONECT H66 1 C44 CONECT H67 1 C45 CONECT H68 1 C46 CONECT H69 1 O47 CONECT H70 1 O48 CONECT H71 1 C49 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H1 1 C2 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 END HET A76 116 HETNAM A76 N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH HETNAM 2 A76 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL- HETNAM 3 A76 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID HETNAM 4 A76 O)-BUTYRAMIDE FORMUL A76 C44 H58 N8 O6 RESIDUE A77 116 CONECT C1 3 O2 N3 N21 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 2 C6 C10 CONECT C9 3 C7 C11 H18 CONECT C10 3 N8 C11 H19 CONECT C11 3 C9 C10 H20 CONECT N21 3 C1 C22 H28 CONECT C22 4 N21 C23 C25 H29 CONECT C23 3 C22 O24 N37 CONECT O24 1 C23 CONECT C25 4 C22 C26 C27 H30 CONECT C26 4 C25 H31 H32 H33 CONECT C27 4 C25 H34 H35 H36 CONECT N37 3 C23 C38 H59 CONECT C38 4 N37 C39 C46 H60 CONECT C39 4 C38 C40 H61 H62 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H63 CONECT C42 3 C41 C43 H64 CONECT C43 3 C42 C44 H65 CONECT C44 3 C43 C45 H66 CONECT C45 3 C40 C44 H67 CONECT C46 4 C38 O47 C49 H68 CONECT O47 2 C46 H69 CONECT O48 2 C49 H70 CONECT C49 4 C46 O48 C51 H71 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H1 H10 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 2 C8 C14 CONECT C13 3 C12 C15 H5 CONECT C14 3 N10 C15 H6 CONECT C15 3 C13 C14 H7 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H28 1 N21 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H59 1 N37 CONECT H60 1 C38 CONECT H61 1 C39 CONECT H62 1 C39 CONECT H63 1 C41 CONECT H64 1 C42 CONECT H65 1 C43 CONECT H66 1 C44 CONECT H67 1 C45 CONECT H68 1 C46 CONECT H69 1 O47 CONECT H70 1 O48 CONECT H71 1 C49 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H1 1 C2 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 END HET A77 116 HETNAM A77 N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH HETNAM 2 A77 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL- HETNAM 3 A77 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID HETNAM 4 A77 O)-BUTYRAMIDE FORMUL A77 C44 H58 N8 O6 RESIDUE A78 117 CONECT C1 3 O2 N3 N22 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 3 C6 C10 H18 CONECT C9 3 C7 C11 H19 CONECT C10 3 N8 C11 H20 CONECT C11 3 C9 C10 H21 CONECT N22 3 C1 C23 H29 CONECT C23 4 N22 C24 C26 H30 CONECT C24 3 C23 O25 N38 CONECT O25 1 C24 CONECT C26 4 C23 C27 C28 H31 CONECT C27 4 C26 H32 H33 H34 CONECT C28 4 C26 H35 H36 H37 CONECT N38 3 C24 C39 H59 CONECT C39 4 N38 C40 C47 H60 CONECT C40 4 C39 C41 H61 H62 CONECT C41 3 C40 C42 C46 CONECT C42 3 C41 C43 H63 CONECT C43 3 C42 C44 H64 CONECT C44 3 C43 C45 H65 CONECT C45 3 C44 C46 H66 CONECT C46 3 C41 C45 H67 CONECT C47 4 C39 C49 H68 H69 CONECT O48 2 C49 H70 CONECT C49 4 C47 O48 C51 H71 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H10 H1 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 3 C8 C14 H5 CONECT C13 3 C12 C15 H6 CONECT C14 3 N10 C15 H7 CONECT C15 3 C13 C14 H8 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 N8 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H29 1 N22 CONECT H30 1 C23 CONECT H31 1 C26 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT H36 1 C28 CONECT H37 1 C28 CONECT H59 1 N38 CONECT H60 1 C39 CONECT H61 1 C40 CONECT H62 1 C40 CONECT H63 1 C42 CONECT H64 1 C43 CONECT H65 1 C44 CONECT H66 1 C45 CONECT H67 1 C46 CONECT H68 1 C47 CONECT H69 1 C47 CONECT H70 1 O48 CONECT H71 1 C49 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H10 1 C2 CONECT H1 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 N10 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 END HET A78 117 HETNAM A78 N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN HETNAM 2 A78 -2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-ME HETNAM 3 A78 THYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMID HETNAM 4 A78 E FORMUL A78 C44 H60 N8 O5 2+ RESIDUE A79 116 CONECT C1 3 O2 N3 N21 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 2 C6 C10 CONECT C9 3 C7 C11 H18 CONECT C10 3 N8 C11 H19 CONECT C11 3 C9 C10 H20 CONECT N21 3 C1 C22 H28 CONECT C22 4 N21 C23 C25 H29 CONECT C23 3 C22 O24 N37 CONECT O24 1 C23 CONECT C25 4 C22 C26 C27 H30 CONECT C26 4 C25 H31 H32 H33 CONECT C27 4 C25 H34 H35 H36 CONECT N37 3 C23 C38 H59 CONECT C38 4 N37 C39 C46 H60 CONECT C39 4 C38 C40 H61 H62 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H63 CONECT C42 3 C41 C43 H64 CONECT C43 3 C42 C44 H65 CONECT C44 3 C43 C45 H66 CONECT C45 3 C40 C44 H67 CONECT C46 4 C38 O47 C49 H68 CONECT O47 2 C46 H69 CONECT O48 2 C49 H70 CONECT C49 4 C46 O48 C51 H71 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H1 H10 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 2 C8 C14 CONECT C13 3 C12 C15 H5 CONECT C14 3 N10 C15 H6 CONECT C15 3 C13 C14 H7 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H28 1 N21 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H59 1 N37 CONECT H60 1 C38 CONECT H61 1 C39 CONECT H62 1 C39 CONECT H63 1 C41 CONECT H64 1 C42 CONECT H65 1 C43 CONECT H66 1 C44 CONECT H67 1 C45 CONECT H68 1 C46 CONECT H69 1 O47 CONECT H70 1 O48 CONECT H71 1 C49 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H1 1 C2 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 END HET A79 116 HETNAM A79 N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH HETNAM 2 A79 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL- HETNAM 3 A79 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID HETNAM 4 A79 O)-BUTYRAMIDE FORMUL A79 C44 H58 N8 O6 RESIDUE A80 49 CONECT C1 4 C2 C10 C20 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 C22 C23 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT N11 3 C8 C12 H11 CONECT C12 3 N11 C13 O24 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C16 O25 O26 CONECT C20 4 C1 H201 H202 H203 CONECT C21 4 C1 H211 H212 H213 CONECT C22 4 C4 H221 H222 H223 CONECT C23 4 C4 H231 H232 H233 CONECT O24 1 C12 CONECT O25 2 C19 H25 CONECT O26 1 C19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 O25 END HET A80 49 HETNAM A80 N-(5,5,8,8-TETRAMETHYL-5,8-DIHYDRO-NAPHTHALEN-2-YL)-TER HETNAM 2 A80 EPHTHALAMIC ACID FORMUL A80 C22 H23 N1 O3 RESIDUE A83 99 CONECT C 3 O N C25 CONECT O 1 C CONECT N 3 C C1 HN CONECT C1 4 N C2 H11 H12A CONECT C2 3 C1 C3 N3 CONECT C3 3 C2 N1 H3 CONECT N1 3 C3 N2 C4 CONECT N2 2 N1 N3 CONECT N3 2 C2 N2 CONECT C4 4 N1 C5 C18 H4 CONECT C5 4 C4 C6 O4 H5 CONECT C6 4 C5 N4 H61 H62 CONECT N4 3 C6 C7 S CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT S 4 N4 O1 O2 C11 CONECT O1 1 S CONECT O2 1 S CONECT C11 3 S C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O3 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O3 2 C14 C17 CONECT C17 4 O3 H171 H172 H173 CONECT C18 4 C4 C19 H181 H182 CONECT O4 2 C5 HO4 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 C C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C31 4 C28 N5 H311 H312 CONECT N5 3 C31 C45 HN5 CONECT C45 3 N5 O46 O47 CONECT O46 1 C45 CONECT O47 2 C45 C48 CONECT C48 4 O47 C49 C50 C51 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT C51 4 C48 H511 H512 H513 CONECT HN 1 N CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO4 1 O4 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN5 1 N5 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET A83 99 HETNAM A83 TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBU HETNAM 2 A83 TYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TR HETNAM 3 A83 IAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE FORMUL A83 C37 H48 N6 O7 S1 RESIDUE A84 55 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22A CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N14 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H13 CONECT N14 3 C9 S15 H14 CONECT S15 4 N14 O16 O17 C18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C19 C23 CONECT C19 3 C18 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 F24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT F24 1 C21 CONECT C25 3 C19 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 O13 CONECT H14 1 N14 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET A84 55 HETNAM A84 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHEN HETNAM 2 A84 YL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARB HETNAM 3 A84 OXYLIC ACID FORMUL A84 C22 H25 F1 N2 O4 S1 RESIDUE A85 116 CONECT C1 3 O2 N3 N21 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 2 C6 C10 CONECT C9 3 C7 C11 H18 CONECT C10 3 N8 C11 H19 CONECT C11 3 C9 C10 H20 CONECT N21 3 C1 C22 H28 CONECT C22 4 N21 C23 C25 H29 CONECT C23 3 C22 O24 N37 CONECT O24 1 C23 CONECT C25 4 C22 C26 C27 H30 CONECT C26 4 C25 H31 H32 H33 CONECT C27 4 C25 H34 H35 H36 CONECT N37 3 C23 C38 H59 CONECT C38 4 N37 C39 C46 H60 CONECT C39 4 C38 C40 H61 H62 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H63 CONECT C42 3 C41 C43 H64 CONECT C43 3 C42 C44 H65 CONECT C44 3 C43 C45 H66 CONECT C45 3 C40 C44 H67 CONECT C46 4 C38 F1 F2 C49 CONECT F1 1 C46 CONECT F2 1 C46 CONECT C49 4 C46 O47 O48 C51 CONECT O47 2 C49 H68 CONECT O48 2 C49 H69 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H1 H10 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 2 C8 C14 CONECT C13 3 C12 C15 H5 CONECT C14 3 N10 C15 H6 CONECT C15 3 C13 C14 H7 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H28 1 N21 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H59 1 N37 CONECT H60 1 C38 CONECT H61 1 C39 CONECT H62 1 C39 CONECT H63 1 C41 CONECT H64 1 C42 CONECT H65 1 C43 CONECT H66 1 C44 CONECT H67 1 C45 CONECT H68 1 O47 CONECT H69 1 O48 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H1 1 C2 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 END HET A85 116 HETNAM A85 N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3 HETNAM 2 A85 -METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PH HETNAM 3 A85 ENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL- HETNAM 4 A85 UREIDO)-BUTYRAMIDE FORMUL A85 C44 H56 F2 N8 O6 RESIDUE A88 80 CONECT N1 3 N2 C7 C8 CONECT N2 3 N1 C3 C32 CONECT C3 3 N2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 C22 CONECT C5 4 N4 C6 C15 H5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HO6 CONECT C7 4 N1 C6 H71 H72 CONECT C8 4 N1 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C5 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 N4 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O30 CONECT C26 3 C25 C27 O29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O29 2 C26 HO9 CONECT O30 2 C25 C31 CONECT C31 4 O30 H311 H312 H313 CONECT C32 4 N2 C33 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O39 CONECT C37 3 C36 C38 O40 CONECT C38 3 C33 C37 H38 CONECT O39 2 C36 HO3 CONECT O40 2 C37 C41 CONECT C41 4 O40 H411 H412 H413 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO9 1 O29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT HO3 1 O39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET A88 80 HETSYN A88 A-98881 HETNAM A88 (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZY HETNAM 2 A88 L-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE FORMUL A88 C34 H37 N3 O6 RESIDUE A8B 82 CONECT N1 3 C2 C14 H1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 C9 N15 CONECT C9 3 C8 C10 C14 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N1 C9 C13 H14 CONECT N15 3 C8 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 C34 H25 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H27 H272 CONECT C28 4 C27 C29 H28 H282 CONECT C29 4 C28 C30 H29 H292 CONECT C30 4 C29 C31 H30 H302 CONECT C31 4 C26 C30 N32 H31 CONECT N32 3 C31 C33 H32 CONECT C33 4 N32 C34 H33 H332 CONECT C34 4 C25 C33 H34 H342 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 N32 CONECT H33 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H342 1 C34 END HET A8B 82 HETSYN A8B TACRINE(8)-4-AMINOQUINOLINE HETNAM A8B N-4'-QUINOLYL-N'-9"-(1",2",3",4"-TETRAHYDRO-ACRIDINYL)- HETNAM 2 A8B 1,8-DIAMINOOCTANE DIHYDROCHLORIDE FORMUL A8B C30 H48 N4 RESIDUE A8N 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 N10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 N11 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 N10 C16 CONECT N10 3 C5 C9 H101 CONECT N11 3 C7 C17 H11 CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C9 C15 H161 H162 CONECT C17 4 N11 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 4 C24 H251 H252 H253 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H101 1 N10 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H253 1 N25 END HET A8N 57 HETSYN A8N (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROAC HETSYN 2 A8N RIDINIUM HETNAM A8N N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE FORMUL A8N C21 H33 N3 2+ RESIDUE A9A 144 CONECT C1 3 C2 O19 O27 CONECT C2 4 C1 N3 C28 H2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O31 CONECT C5 4 C4 N6 C36 H5 CONECT N6 3 C5 C7 C44 CONECT C7 3 N6 C8 O32 CONECT C8 4 C7 N9 C45 H8 CONECT N9 3 C8 C10 C51 CONECT C10 3 N9 C11 O33 CONECT C11 4 C10 N12 C49 H11 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C14 O34 CONECT C14 4 C13 N15 C53 H14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 O35 CONECT C17 4 C16 C18 N20 H17 CONECT C18 4 C17 O19 C60 H18 CONECT O19 2 C1 C18 CONECT N20 3 C17 C21 H20 CONECT C21 3 N20 C22 O61 CONECT C22 4 C21 N23 C62 H22 CONECT N23 3 C22 C24 H23 CONECT C24 3 N23 C25 O66 CONECT C25 4 C24 C26 O67 H25 CONECT C26 4 C25 O68 H261 H262 CONECT O27 1 C1 CONECT C28 4 C2 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT O31 1 C4 CONECT O32 1 C7 CONECT O33 1 C10 CONECT O34 1 C13 CONECT O35 1 C16 CONECT C36 4 C5 C37 H361 H362 CONECT C37 3 C36 C38 C43 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 O41 C42 CONECT O41 2 C40 H41 CONECT C42 3 C40 C43 H42 CONECT C43 3 C37 C42 H43 CONECT C44 4 N6 H441 H442 H443 CONECT C45 4 C8 C46 H451 H452 CONECT C46 4 C45 C47 C48 H46 CONECT C47 4 C46 H471 H472 H473 CONECT C48 4 C46 H481 H482 H483 CONECT C49 4 C11 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 N9 C50 O52 H51 CONECT O52 2 C51 H52 CONECT C53 4 C14 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 N56 H551 H552 CONECT N56 3 C55 C57 H56 CONECT C57 3 N56 N58 N59 CONECT N58 3 C57 H581 H582 CONECT N59 2 C57 H59 CONECT C60 4 C18 H601 H602 H603 CONECT O61 1 C21 CONECT C62 4 C22 C63 H621 H622 CONECT C63 4 C62 C64 C65 H63 CONECT C64 4 C63 H641 H642 H643 CONECT C65 4 C63 H651 H652 H653 CONECT O66 1 C24 CONECT O67 2 C25 H67 CONECT O68 2 C26 S69 CONECT S69 4 O68 O70 O71 O72 CONECT O70 1 S69 CONECT O71 1 S69 CONECT O72 2 S69 H72 CONECT H2 1 C2 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 N20 CONECT H22 1 C22 CONECT H23 1 N23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 O41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H46 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H51 1 C51 CONECT H52 1 O52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H56 1 N56 CONECT H581 1 N58 CONECT H582 1 N58 CONECT H59 1 N59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H63 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H653 1 C65 CONECT H67 1 O67 CONECT H72 1 O72 END HET A9A 144 HETSYN A9A A90720A HETNAM A9A 1-(SULFOGLYCOLOYL-LEUCYL-THREONYL-VALYL-N-METHYLTYROSYL HETNAM 2 A9A -LEUCYL)-3-(ARGINYLANYLAMINO)-6-HYDROXY-2-PIPERIDONE FORMUL A9A C45 H72 N10 O16 S1 RESIDUE AA1 29 CONECT N3 3 N6 H3N1 H3N2 CONECT C4 3 O5 N6 C11 CONECT O5 1 C4 CONECT N6 3 N3 C4 C7 CONECT C7 4 N6 C8 H7C1 H7C2 CONECT C8 3 C7 O9 O10 CONECT O9 1 C8 CONECT O10 2 C8 H10 CONECT C11 4 C4 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 3 C12 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AA1 29 HETNAM AA1 [1-(4-ETHOXY-4-OXOBUTANOYL)HYDRAZINO]ACETIC ACID FORMUL AA1 C8 H14 N2 O5 RESIDUE AA2 62 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N19 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 CL20 CONECT C6 3 N1 C5 H6 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C21 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C14 C18 N19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C25 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N19 3 C2 C13 H19 CONECT CL20 1 C5 CONECT C21 4 C10 C22 C23 N24 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT N24 3 C21 H241 H242 CONECT C25 4 C16 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C32 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 4 N27 C31 H321 H322 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 N19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 END HET AA2 62 HETSYN AA2 4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MO HETSYN 2 AA2 RPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE HETNAM AA2 4-ARYL-2-PHENYLAMINO PYRIMIDINE FORMUL AA2 C25 H30 Cl1 N5 O1 RESIDUE AA3 16 CONECT N 3 CA H HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB HG1 HG2 HG3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET AA3 16 HETNAM AA3 2-AMINOBUTYRIC ACID FORMUL AA3 C4 H9 N1 O2 RESIDUE AA4 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG OE HD2 HD3 CONECT OE 2 CD HE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 OE CONECT HXT 1 OXT END HET AA4 20 HETNAM AA4 2-AMINO-5-HYDROXYPENTANOIC ACID FORMUL AA4 C5 H11 N1 O3 RESIDUE AA5 43 CONECT N 2 CA C4A CONECT CA 4 N C CB HA CONECT C 3 CA O1 O2 CONECT O1 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT O2 2 C HO2 CONECT C2 3 C2A C3 N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 N C4 H4A CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT C6 3 C5 N1 H6 CONECT N1 2 C2 C6 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3 2 C3 HO3 CONECT O3P 2 P H3P CONECT O4P 2 C5A P CONECT P 4 O1P O2P O3P O4P CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO2 1 O2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2P 1 O2P CONECT HO3 1 O3 CONECT H3P 1 O3P END HET AA5 43 HETNAM AA5 N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY] HETNAM 2 AA5 METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE FORMUL AA5 C13 H19 N2 O7 P1 S1 RESIDUE AA6 34 CONECT N 3 CA CN HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 NE CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 OZ CONECT CZ1 3 CE1 CE2 OH1 CONECT OZ 2 CE2 HOZ CONECT OH1 2 CZ1 HO1 CONECT NE 3 CD1 CZ2 HNE CONECT CZ2 4 NE OH2 HZ1 HZ2 CONECT OH2 2 CZ2 HO2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOZ 1 OZ CONECT HO1 1 OH1 CONECT HNE 1 NE CONECT HZ1 1 CZ2 CONECT HZ2 1 CZ2 CONECT HO2 1 OH2 CONECT HXT 1 OXT END HET AA6 34 HETNAM AA6 3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-ME HETNAM 2 AA6 THYLAMINO-PROPIONIC ACID FORMUL AA6 C11 H16 N2 O5 RESIDUE AA7 77 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 C10 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT N7 2 C1 C8 CONECT C8 3 N7 C9 C17 CONECT C9 3 C8 C10 C14 CONECT C10 3 C2 C9 N11 CONECT N11 3 C10 C25 H11 CONECT C14 3 C9 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C8 C16 H17 CONECT C19 4 C20 N36 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N11 C24 H251 H252 CONECT C26 3 C27 C31 N32 CONECT C27 3 C26 C28 C35 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C26 C30 H311 H312 CONECT N32 2 C26 C33 CONECT C33 3 N32 C34 C42 CONECT C34 3 C33 C35 C39 CONECT C35 3 C27 C34 N36 CONECT N36 3 C19 C35 H36 CONECT C39 3 C34 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C33 C41 H42 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 N36 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET AA7 77 HETNAM AA7 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMI HETNAM 2 AA7 NE FORMUL AA7 C33 H40 N4 RESIDUE AAA 39 CONECT C1 3 C1A C2 C6 CONECT C1A 3 C1 C1B O1B CONECT C1B 4 C1A H1B1 H1B2 H1B3 CONECT O1B 1 C1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C8A C9 H8 CONECT C8A 3 C8 N8B O8B CONECT N8B 3 C8A HN81 HN82 CONECT O8B 1 C8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 BR1 C11 CONECT BR1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 BR2 CONECT BR2 1 C14 CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT HN81 1 N8B CONECT HN82 1 N8B CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET AAA 39 HETNAM AAA (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE FORMUL AAA C17 H16 Br2 N2 O2 RESIDUE AAB 24 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' O1' C2' H1' CONECT O1' 2 C1' HO1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HO1' 1 O1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET AAB 24 HETNAM AAB 2-DEOXY-5-PHOSPHORIBOSE GROUP FORMUL AAB C5 H11 O7 P1 RESIDUE AAC 15 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 N1 HC21 HC22 CONECT C3 3 C4 N1 O3 CONECT C4 4 C3 HC41 HC42 HC43 CONECT N1 3 C2 C3 HN1 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET AAC 15 HETNAM AAC ACETYLAMINO-ACETIC ACID FORMUL AAC C4 H7 N1 O3 RESIDUE AAD 45 CONECT C4' 4 O4' C3' C5' HC4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HC3 CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' O2' C1' HC2 CONECT O2' 2 C2' HO2 CONECT C1' 4 O4' C2' N9 HC1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N2 3 O2 HN21 HN22 CONECT O2 2 N2 CB CONECT CB 4 O2 CG HCB1 HCB2 CONECT CG 4 CB SD HCG1 HCG2 CONECT SD 3 CG CE C5' CONECT CE 4 SD HCE1 HCE2 HCE3 CONECT C5' 4 C4' SD HC51 HC52 CONECT HC4 1 C4' CONECT HC3 1 C3' CONECT HO3 1 O3' CONECT HC2 1 C2' CONECT HO2 1 O2' CONECT HC1 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC2A 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCE3 1 CE CONECT HC51 1 C5' CONECT HC52 1 C5' END HET AAD 45 HETSYN AAD 5'-[[2-(AMINOOXY)ETHYL]METHYLSULFONIO]-5'-DEOXY-ADENOSI HETSYN 2 AAD NE; [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL HETSYN 3 AAD )SULFONIUM HETNAM AAD (2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROX HETNAM 2 AAD Y-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM FORMUL AAD C13 H21 N6 O4 S1 1+ RESIDUE AAE 13 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 3 C4 O8 C9 CONECT O8 1 C5 CONECT C9 4 C5 H91 H92 H93 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AAE 13 HETNAM AAE ACETOACETIC ACID FORMUL AAE C4 H6 O3 RESIDUE AAF 58 CONECT C1 3 C2 O3 N8 CONECT C2 4 C1 C4 N7 H2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C9 N7 H6 CONECT C9 4 C6 N15 H91 H92 CONECT O3 1 C1 CONECT N7 3 C2 C6 HN7 CONECT N8 3 C1 C10 C13 CONECT C10 4 N8 C11 C14 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 N8 C12 H131 H132 CONECT C14 4 C10 N18 H141 H142 CONECT N15 3 C9 C16 HN15 CONECT C16 3 N15 O17 N19 CONECT O17 1 C16 CONECT N18 3 C14 H181 H182 CONECT N19 3 C16 C20 HN19 CONECT C20 3 N19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C23 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C29 4 O28 H291 H292 H293 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN15 1 N15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET AAF 58 HETNAM AAF METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDI HETNAM 2 AAF N-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]A HETNAM 3 AAF MINO}BENZOATE FORMUL AAF C20 H29 N5 O4 RESIDUE AAG 31 CONECT N1 3 C1 C8 HN1 CONECT C1 4 N1 C2 C3 HC1 CONECT C2 4 C1 C4 HC21 HC22 CONECT C4 4 C2 C5 HC41 HC42 CONECT C5 4 C4 N2 HC51 HC52 CONECT N2 3 C5 C6 HN2 CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 HN31 HN32 CONECT N4 2 C6 HN4 CONECT C3 3 C1 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HO2 CONECT C8 3 N1 C9 O4 CONECT C9 4 C8 HC91 HC92 HC93 CONECT O4 1 C8 CONECT HN1 1 N1 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HO2 1 O2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 END HET AAG 31 HETNAM AAG N-ALPHA-L-ACETYL-ARGININE FORMUL AAG C8 H16 N4 O3 RESIDUE AAH 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT C10 4 C3 N11 H101 H102 CONECT N11 3 C10 C12 C17 CONECT C12 4 N11 P13 H121 H122 CONECT P13 4 C12 O14 O15 O16 CONECT O14 1 P13 CONECT O15 2 P13 HO5 CONECT O16 2 P13 HO6 CONECT C17 4 N11 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 HO2 CONECT O23 1 C21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO5 1 O15 CONECT HO6 1 O16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO2 1 O22 END HET AAH 42 HETNAM AAH 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPH HETNAM 2 AAH ONIC ACID FORMUL AAH C13 H19 N2 O7 P1 RESIDUE AAL 21 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O3 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 C6 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET AAL 21 HETNAM AAL 3,6-ANHYDRO-L-GALACTOSE FORMUL AAL C6 H10 O5 RESIDUE AAM 37 CONECT C8A 3 N9A N7A H8A CONECT N9A 2 C8A C4A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A N7A C6A CONECT N7A 3 C8A C5A C1' CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HN61 HN62 CONECT P 4 O1P O2P O3P O6' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O6' 2 P C5' CONECT C5' 4 O6' C4' H5'1 H5'2 CONECT C4' 4 C5' O5' C3' H4' CONECT O5' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N7A O5' C2' H1' CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET AAM 37 HETNAM AAM ALPHA-ADENOSINE MONOPHOSPHATE FORMUL AAM C10 H14 N5 O7 P1 RESIDUE AAN 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N4' C5' CONECT N4' 3 C4' O3' O4' CONECT O3' 1 N4' CONECT O4' 1 N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 END HET AAN 20 HETNAM AAN 2-(4-NITROPHENYL)ACETIC ACID FORMUL AAN C8 H7 N1 O4 RESIDUE AAO 129 CONECT C1A 4 C2A O5A O4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A H11 CONECT O3A 2 C3A H10 CONECT O4A 2 C4A H9 CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H6A CONECT C1B 4 C2B O5B O4H H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B H13 CONECT O3B 2 C3B H12 CONECT O4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1C 4 C2C O5C O4G H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C N4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C H6C1 H6C2 H6C3 CONECT O2C 2 C2C H6 CONECT O3C 2 C3C H7 CONECT O5C 2 C1C C5C CONECT N4C 3 C4C C1H H8 CONECT C1H 4 N4C C2H C6H H1H CONECT C2H 4 C1H C3H O2H H2H CONECT C3H 4 C2H C4H O3H H3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 3 C4H C6H C7H CONECT C6H 3 C1H C5H H6H CONECT C7H 4 C5H O7H H7H1 H7H2 CONECT O2H 2 C2H H15 CONECT O3H 2 C3H H14 CONECT O4H 2 C1B C4H CONECT O7H 2 C7H H7H CONECT C1G 4 C2G O1G O5G H1G CONECT C2G 4 C1G C3G O2G H2G CONECT C3G 4 C2G C4G O3G H3G CONECT C4G 4 C3G C5G O4G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G O6G H6G1 H6G2 CONECT O1G 2 C1G C4T CONECT O2G 2 C2G H2 CONECT O3G 2 C3G H1 CONECT O4G 2 C1C C4G CONECT O5G 2 C1G C5G CONECT O6G 2 C6G H6G CONECT C1T 4 C2T O1T O5T H1T CONECT C2T 4 C1T C3T O2T H2T CONECT C3T 4 C2T C4T O3T H3T CONECT C4T 4 O1G C3T C5T H4T CONECT C5T 4 C4T C6T O5T H5T CONECT C6T 4 C5T O6T H6T1 H6T2 CONECT O1T 2 C1T H5 CONECT O2T 2 C2T H4 CONECT O3T 2 C3T H3 CONECT O5T 2 C1T C5T CONECT O6T 2 C6T H6T CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H11 1 O2A CONECT H10 1 O3A CONECT H9 1 O4A CONECT H6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H13 1 O2B CONECT H12 1 O3B CONECT H6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H6 1 O2C CONECT H7 1 O3C CONECT H8 1 N4C CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H6H 1 C6H CONECT H7H1 1 C7H CONECT H7H2 1 C7H CONECT H15 1 O2H CONECT H14 1 O3H CONECT H7H 1 O7H CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT H3G 1 C3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H2 1 O2G CONECT H1 1 O3G CONECT H6G 1 O6G CONECT H1T 1 C1T CONECT H2T 1 C2T CONECT H3T 1 C3T CONECT H4T 1 C4T CONECT H5T 1 C5T CONECT H6T1 1 C6T CONECT H6T2 1 C6T CONECT H5 1 O1T CONECT H4 1 O2T CONECT H3 1 O3T CONECT H6T 1 O6T END HET AAO 129 HETSYN AAO 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY] HETSYN 2 AAO -5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMIN HETSYN 3 AAO O}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE HETNAM AAO ACARBOSE DERIVED HEXASACCHARIDE FORMUL AAO C37 H63 N1 O28 RESIDUE AAP 39 CONECT C 3 CA O N CONECT CA 4 C C1 N' HA CONECT O 1 C CONECT N 3 C HN1 HN2 CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT CL2 1 C2 CONECT CL6 1 C6 CONECT N' 3 CA C1' HN' CONECT C1' 3 N' C2' C6' CONECT C2' 3 C1' C3' C' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' CM5 CONECT C6' 3 C1' C5' H6' CONECT C' 3 C2' O' CM' CONECT O' 1 C' CONECT CM' 4 C' HM'1 HM'2 HM'3 CONECT CM5 4 C5' HM51 HM52 HM53 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN' 1 N' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 END HET AAP 39 HETNAM AAP ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANIL HETNAM 2 AAP INO)ACETAMIDE FORMUL AAP C17 H16 Cl2 N2 O2 RESIDUE AAR 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C HNT1 HNT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HNT1 1 NT CONECT HNT2 1 NT END HET AAR 28 HETNAM AAR ARGININEAMIDE FORMUL AAR C6 H16 N5 O1 1+ RESIDUE AAS 26 CONECT C1 3 C2 C6 S1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 HG CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 O3 O4 CONECT C8 4 C7 H81 H82 H83 CONECT HG 2 C3 O3 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 C7 HG CONECT O4 1 C7 CONECT N1 3 S1 HN11 HN12 CONECT N2 3 C4 HN21 HN22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AAS 26 HETNAM AAS 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE FORMUL AAS C8 H10 Hg1 N2 O4 S1 RESIDUE AAT 58 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HCA1 HCA2 CONECT CB 3 CA CG HCB CONECT CG 3 CB SD C11 CONECT SD 2 CG C5' CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'C CONECT O3' 2 C3' H3'O CONECT C2' 4 C3' O2' C1' H2'C CONECT O2' 2 C2' H2'O CONECT C1' 4 O4' C2' N9 H1'C CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C11 4 CG C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 H161 H162 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCB 1 CB CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT H2'C 1 C2' CONECT H2'O 1 O2' CONECT H1'C 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 N16 CONECT H162 1 N16 END HET AAT 58 HETNAM AAT S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE FORMUL AAT C18 H29 N7 O3 S1 RESIDUE AAU 86 CONECT C1 4 O2 H11A H12A H13A CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C46 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C44 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 C31 CONECT C8 4 N7 C9 C16 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C8 O17 C18 H16 CONECT O17 2 C16 H17 CONECT C18 4 C16 N19 H181 H182 CONECT N19 3 C18 N20 C33 CONECT N20 3 N19 C21 C31 CONECT C21 4 N20 C22 H211 H212 CONECT C22 3 C21 C23 C30 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 O26 C27 CONECT O26 2 C25 H26 CONECT C27 3 C25 O28 C30 CONECT O28 2 C27 C29 CONECT C29 4 O28 H291 H292 H293 CONECT C30 3 C22 C27 H30 CONECT C31 3 N7 N20 O32 CONECT O32 1 C31 CONECT C33 3 N19 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 C43 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 O41 C42 CONECT O41 2 C40 H41 CONECT C42 3 C40 C43 H42 CONECT C43 3 C37 C42 H43 CONECT C44 3 C5 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C3 C45 O47 CONECT O47 2 C46 H47 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 O26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 O41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H47 1 O47 END HET AAU 86 HETNAM AAU (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYB HETNAM 2 AAU ENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN HETNAM 3 AAU -3-ONE FORMUL AAU C36 H39 N3 O8 RESIDUE AAX 58 CONECT O29 1 S27 CONECT S27 4 O29 O28 N30 C6 CONECT O28 1 S27 CONECT N30 3 S27 C31 H30 CONECT C31 4 N30 C32 H311 H312 CONECT C32 4 C31 C34 C33 H32 CONECT C34 4 C32 C33 H341 H342 CONECT C33 4 C32 C34 H331 H332 CONECT C6 3 S27 C5 C7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 N9 CONECT C3 3 C4 C8 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 H11 H12A H13 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O14 N11 CONECT O14 2 C10 C13 CONECT C13 3 O14 C12 C15 CONECT C12 3 C13 N11 H12 CONECT N11 2 C10 C12 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 C21 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT C21 3 C19 C26 C22 CONECT C26 3 C21 N25 H26 CONECT N25 2 C26 C24 CONECT C24 3 N25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT H30 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 END HET AAX 58 HETNAM AAX N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDIN HETNAM 2 AAX YL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE FORMUL AAX C25 H24 N4 O4 S1 RESIDUE AAY 93 CONECT O52 1 C51 CONECT C51 3 O52 C53 O50 CONECT C53 4 C51 C62 C55 H53 CONECT C62 4 C53 H621 H622 H623 CONECT C55 4 C53 C58 H551 H552 CONECT C58 4 C55 H581 H582 H583 CONECT O50 2 C51 C26 CONECT C26 4 O50 C28 C24 H26 CONECT C28 4 C26 C31 H281 H282 CONECT C31 4 C28 C46 C33 H31 CONECT C46 4 C31 H461 H462 H463 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C24 C36 CONECT C24 4 C26 C35 C22 H24 CONECT C36 3 C35 C38 H36 CONECT C38 3 C36 C40 H38 CONECT C40 4 C38 C42 C22 H40 CONECT C42 4 C40 H421 H422 H423 CONECT C22 4 C24 C40 C19 H22 CONECT C19 4 C22 C16 H191 H192 CONECT C16 4 C19 C2 H161 H162 CONECT C2 4 C16 N1 C4 H2 CONECT N1 3 C2 C12 C66 CONECT C12 3 N1 O13 C9 CONECT O13 1 C12 CONECT C9 4 C12 C7 H91 H92A CONECT C7 4 C9 O14 C4 H7 CONECT O14 2 C7 H14 CONECT C4 4 C2 C7 H41 H42 CONECT C66 4 N1 C69 H661 H662 CONECT C69 3 C66 C92 C70 CONECT C92 3 C69 C90 H92 CONECT C90 3 C92 C73 H90 CONECT C73 3 C90 C74 C72 CONECT C74 3 C73 C85 C75 CONECT C85 4 C74 O88 H851 H852 CONECT O88 2 C85 H88 CONECT C75 3 C74 O80 C76 CONECT O80 2 C75 C81 CONECT C81 4 O80 H811 H812 H813 CONECT C76 3 C75 C78 H76 CONECT C78 3 C76 C72 H78 CONECT C72 3 C73 C78 C70 CONECT C70 3 C69 C72 H70 CONECT H53 1 C53 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 C31 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H33 1 C33 CONECT H24 1 C24 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H22 1 C22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2 1 C2 CONECT H91 1 C9 CONECT H92A 1 C9 CONECT H7 1 C7 CONECT H14 1 O14 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H92 1 C92 CONECT H90 1 C90 CONECT H851 1 C85 CONECT H852 1 C85 CONECT H88 1 O88 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H76 1 C76 CONECT H78 1 C78 CONECT H70 1 C70 END HET AAY 93 HETSYN AAY LFA703 HETNAM AAY 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2- HETNAM 2 AAY NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHY HETNAM 3 AAY L-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOA HETNAM 4 AAY TE FORMUL AAY C37 H49 N1 O6 RESIDUE AAZ 52 CONECT O4 1 S3 CONECT S3 4 O4 O5 C2 C6 CONECT O5 1 S3 CONECT C2 4 S3 C1 H21A H22A CONECT C1 4 C2 H11 H12 H13A CONECT C6 3 S3 C7 C31 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O10 C12 CONECT O10 2 C9 C11 CONECT C11 4 O10 H111 H112 H113 CONECT C12 3 C9 C31 N13 CONECT C31 3 C6 C12 H31 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 N15 O18 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 O18 C19 CONECT O18 2 C14 C17 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 3 C23 C26 N30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 2 C25 C29 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H31 1 C31 CONECT H13 1 N13 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET AAZ 52 HETNAM AAZ N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL HETNAM 2 AAZ )PHENYL]-1,3-OXAZOL-2-AMINE FORMUL AAZ C23 H21 N3 O4 S1 RESIDUE AB0 48 CONECT C22 4 O21 H221 H222 H223 CONECT O21 2 C22 C20 CONECT C20 4 O21 O17 H201 H202 CONECT O17 2 C20 C14 CONECT C14 4 O17 C15 C13 H14 CONECT C15 4 C14 C10 H151 H152 CONECT C10 4 C15 O11 C09 H10 CONECT O11 2 C10 C05 CONECT C05 4 O11 C06 C04 H05 CONECT C06 4 C05 C07 H061 H062 CONECT C07 3 C06 C01 H07 CONECT C01 3 C07 C02 H01 CONECT C02 4 C01 O03 H021 H022 CONECT O03 2 C02 C04 CONECT C04 4 C05 O03 C08 H04 CONECT C08 4 C04 O16 C09 H08 CONECT O16 2 C08 H16 CONECT C09 4 C10 C08 O12 H09 CONECT O12 2 C09 C13 CONECT C13 4 C14 O12 C18 H13 CONECT C18 4 C13 C19 H181 H182 CONECT C19 3 C18 O23 O24 CONECT O23 2 C19 H23 CONECT O24 1 C19 CONECT H23 1 O23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H13 1 C13 CONECT H09 1 C09 CONECT H08 1 C08 CONECT H16 1 O16 CONECT H04 1 C04 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H01 1 C01 CONECT H07 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H05 1 C05 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET AB0 48 HETSYN AB0 CIGUATOXIN ABC RING FRAGMENT HETNAM AB0 3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(M HETNAM 2 AB0 ETHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID FORMUL AB0 C16 H24 O8 RESIDUE AB1 94 CONECT C1 4 N2 C37 H2 H3 CONECT C2 4 N1 C37 H4 H5 CONECT N1 3 C2 C3 C10 CONECT C3 3 N1 N2 O1 CONECT N2 3 C1 C3 H8 CONECT C4 3 C5 C9 C29 CONECT C5 3 C4 C6 H30 CONECT C6 3 C5 C7 H31 CONECT C7 3 C6 C8 H32 CONECT C8 3 C7 C9 H33 CONECT C9 3 C4 C8 H34 CONECT O1 1 C3 CONECT C10 4 N1 C11 C13 H9 CONECT C11 3 C10 N3 O2 CONECT N3 3 C11 C12 H15 CONECT C12 4 N3 C22 C23 H16 CONECT C13 4 C10 C14 C15 H10 CONECT C14 4 C13 H11 H12 H47 CONECT C15 4 C13 H13 H14 H48 CONECT O2 1 C11 CONECT C16 3 C17 C21 H20 CONECT C17 3 C16 C18 H21 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 H19 CONECT C22 4 C12 C20 H17 H18 CONECT C23 4 C12 C24 H24 H25 CONECT C24 4 C23 C25 O4 H26 CONECT C25 4 C24 N4 C29 H27 CONECT N4 3 C25 C26 H35 CONECT C26 3 N4 C27 O5 CONECT C27 4 C26 O3 H36 H37 CONECT O3 2 C27 C28 CONECT C28 3 O3 C30 C34 CONECT O4 2 C24 H1 CONECT C29 4 C4 C25 H28 H29 CONECT O5 1 C26 CONECT C30 3 C28 C31 C36 CONECT C31 3 C30 C32 H41 CONECT C32 3 C31 C33 H42 CONECT C33 3 C32 C34 H43 CONECT C34 3 C28 C33 C35 CONECT C35 4 C34 H44 H45 H46 CONECT C36 4 C30 H38 H39 H40 CONECT C37 4 C1 C2 H6 H7 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H8 1 N2 CONECT H30 1 C5 CONECT H31 1 C6 CONECT H32 1 C7 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H9 1 C10 CONECT H15 1 N3 CONECT H16 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H47 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H48 1 C15 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H19 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H35 1 N4 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H1 1 O4 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H41 1 C31 CONECT H42 1 C32 CONECT H43 1 C33 CONECT H44 1 C35 CONECT H45 1 C35 CONECT H46 1 C35 CONECT H38 1 C36 CONECT H39 1 C36 CONECT H40 1 C36 CONECT H6 1 C37 CONECT H7 1 C37 END HET AB1 94 HETSYN AB1 ABT-378, LOPINAVIR HETNAM AB1 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3- HETNAM 2 AB1 HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-P HETNAM 3 AB1 YRIMIDIN-1-YL)-BUTYRAMIDE FORMUL AB1 C37 H48 N4 O5 RESIDUE AB2 88 CONECT C1 4 O1 H11 H12 H13A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S1 4 C5 O2 O3 N1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 S1 C8 C12 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT C12 4 N1 C13 H121 H122 CONECT C13 4 C12 O4 C14 H13 CONECT O4 2 C13 HO4 CONECT C14 4 C13 C15 N2 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N2 3 C14 C22 N5 CONECT C22 3 N2 C23 H22 CONECT C23 3 C22 C24 N4 CONECT C24 4 C23 O5 H241 H242 CONECT O5 2 C24 C25 CONECT C25 3 O5 O6 N3 CONECT O6 1 C25 CONECT N3 3 C25 C26 HN3 CONECT C26 4 N3 C27 C34 H26 CONECT C27 4 C26 O7 C28 H27 CONECT O7 2 C27 HO7 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C26 C29 C33 CONECT N4 2 C23 N5 CONECT N5 2 N2 N4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT HO4 1 O4 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN3 1 N3 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO7 1 O7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET AB2 88 HETNAM AB2 [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPH HETNAM 2 AB2 ENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHY HETNAM 3 AB2 L (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE FORMUL AB2 C34 H41 N5 O7 S1 RESIDUE AB3 38 CONECT C20 4 C14 H201 H202 H203 CONECT C14 4 C20 C19 C21 N11 CONECT C19 4 C14 H191 H192 H193 CONECT C21 4 C14 H211 H212 H213 CONECT N11 3 C14 N15 C7 CONECT N15 2 N11 C13 CONECT C7 3 N11 N3 C4 CONECT N3 2 C7 C6 CONECT C6 3 N3 N5 H6 CONECT N5 2 C6 C2 CONECT C2 3 N5 N1 C4 CONECT N1 3 C2 HN11 HN12 CONECT C4 3 C7 C2 C13 CONECT C13 3 N15 C4 C18 CONECT C18 3 C13 C28 C27 CONECT C28 3 C18 C29 H28 CONECT C27 3 C18 C30 H27 CONECT C30 3 C27 C26 H30 CONECT C26 3 C30 C29 H26 CONECT C29 3 C28 C26 O33 CONECT O33 2 C29 H33 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H33 1 O33 END HET AB3 38 HETNAM AB3 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-Y HETNAM 2 AB3 L)PHENOL FORMUL AB3 C15 H17 N5 O1 RESIDUE AB4 45 CONECT CL22 1 C10 CONECT C10 3 CL22 C19 C2 CONECT C19 3 C10 C23 H19 CONECT C23 3 C19 C20 H23 CONECT C20 3 C23 CL24 C7 CONECT CL24 1 C20 CONECT C7 3 C20 C2 H7 CONECT C2 3 C10 C7 S1 CONECT S1 4 C2 O8 O9 N5 CONECT O8 1 S1 CONECT O9 1 S1 CONECT N5 3 S1 C14 H5 CONECT C14 3 N5 C12 C21 CONECT C12 3 C14 C3 H12 CONECT C21 3 C14 C18 H21 CONECT C18 3 C21 C11 H18 CONECT C11 3 C18 O25 C3 CONECT O25 2 C11 H25 CONECT C3 3 C12 C11 C4 CONECT C4 3 C3 C6 C13 CONECT C6 3 C4 C27 C15 CONECT C27 3 C6 C29 H27 CONECT C29 3 C27 C30 H29 CONECT C30 3 C29 C28 H30 CONECT C28 3 C30 C15 H28 CONECT C15 3 C6 C28 C17 CONECT C17 3 C15 C16 H17 CONECT C16 3 C17 C13 H16 CONECT C13 3 C4 C16 O26 CONECT O26 2 C13 H26 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H7 1 C7 CONECT H5 1 N5 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H25 1 O25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H26 1 O26 END HET AB4 45 HETNAM AB4 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENY HETNAM 2 AB4 L]BENZENESULFONAMIDE FORMUL AB4 C22 H15 Cl2 N1 O4 S1 RESIDUE AB5 29 CONECT N 4 CA H0A H0B H0C CONECT CA 4 N C CB HA CONECT C 3 CA O OT CONECT O 2 C H4 CONECT OT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD B HE1 HE2 CONECT B 4 CE O2 O1 O3 CONECT O2 2 B H2 CONECT O1 2 B H1 CONECT O3 2 B H3 CONECT H0A 1 N CONECT H0B 1 N CONECT H0C 1 N CONECT HA 1 CA CONECT H4 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT H2 1 O2 CONECT H1 1 O1 CONECT H3 1 O3 END HET AB5 29 HETNAM AB5 2(S)-AMINO-6-BORONOHEXANOIC ACID FORMUL AB5 C6 H16 B1 N1 O5 RESIDUE AB6 80 CONECT C11 4 C21 O11 O51 H11 CONECT C12 4 C22 N12 C62 H12 CONECT C21 4 C11 C31 N21 H21 CONECT C22 4 C12 C32 H221 H222 CONECT C23 3 C24 N12 O36 CONECT C24 4 C23 C25 O28 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT C29 4 C30 O62 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT C31 4 C21 O31 C41 H3 CONECT C32 4 C22 N32 C42 H32 CONECT C33 4 C34 C35 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT O11 2 C11 C42 CONECT N21 3 C21 H211 H212 CONECT O31 2 C31 H4 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H2 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 H61 CONECT N12 3 C12 C23 H5 CONECT N32 3 C32 H321 H322 CONECT C42 4 C32 O11 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 H1 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C29 C62 CONECT N31 3 C30 C35 H31 CONECT C35 4 C33 N31 H11A H12A CONECT N35 3 C34 H351 H352 CONECT O36 1 C23 CONECT N27 3 C26 H271 H272 CONECT O28 2 C24 H28 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H3 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H4 1 O31 CONECT H41 1 C41 CONECT H2 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H61 1 O61 CONECT H5 1 N12 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H1 1 O52 CONECT H62 1 C62 CONECT H31 1 N31 CONECT H11A 1 C35 CONECT H12A 1 C35 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H28 1 O28 END HET AB6 80 HETNAM AB6 (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2- HETNAM 2 AB6 DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL) HETNAM 3 AB6 AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE FORMUL AB6 C21 H44 N6 O9 RESIDUE AB7 16 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB HGC1 HGC2 HGC3 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HGC3 1 CG CONECT HXT 1 OXT END HET AB7 16 HETNAM AB7 ALPHA-AMINOBUTYRIC ACID FORMUL AB7 C4 H9 N1 O2 RESIDUE AB8 91 CONECT C88 4 O87 H881 H882 H883 CONECT O87 2 C88 C79 CONECT C79 3 O87 C80 C77 CONECT C80 3 C79 O85 C81 CONECT O85 2 C80 H85 CONECT C81 3 C80 C83 H81 CONECT C83 3 C81 C76 H83 CONECT C77 3 C79 C76 H77 CONECT C76 3 C83 C77 C73 CONECT C73 4 C76 N1 H731 H732 CONECT N1 3 C73 C2 C10 CONECT C2 4 N1 C62 C4 H2 CONECT C62 4 C2 C65 H621 H622 CONECT C65 3 C62 N67 O66 CONECT N67 3 C65 C69 H67 CONECT C69 4 N67 H691 H692 H693 CONECT O66 1 C65 CONECT C4 4 C2 C7 H41 H42 CONECT C7 4 C4 O9 C12 H7 CONECT O9 2 C7 C10 CONECT C10 3 N1 O9 O11 CONECT O11 1 C10 CONECT C12 4 C7 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 C20 C36 H18 CONECT C20 4 C18 C31 C22 H20 CONECT C31 3 C20 C32 C29 CONECT C32 3 C31 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 4 C18 C34 C38 H36 CONECT C38 4 C36 H381 H382 H383 CONECT C29 3 C31 C27 H29 CONECT C27 4 C29 C42 C24 H27 CONECT C42 4 C27 H421 H422 H423 CONECT C24 4 C27 C22 H241 H242 CONECT C22 4 C20 C24 O46 H22 CONECT O46 2 C22 C47 CONECT C47 3 O46 O48 C49 CONECT O48 1 C47 CONECT C49 4 C47 C58 C51 H49 CONECT C58 4 C49 H581 H582 H583 CONECT C51 4 C49 C54 H511 H512 CONECT C54 4 C51 H541 H542 H543 CONECT H881 1 C88 CONECT H882 1 C88 CONECT H883 1 C88 CONECT H85 1 O85 CONECT H81 1 C81 CONECT H83 1 C83 CONECT H77 1 C77 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H2 1 C2 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H67 1 N67 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H693 1 C69 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H22 1 C22 CONECT H49 1 C49 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET AB8 91 HETSYN AB8 LFA878; (S)-2-METHYL-BUTYRIC ACID (1S,3R,7S,8S,8AR)-8-{ HETSYN 2 AB8 2-[(4R,6R)-3-(4-HYDROXY-3-METHOXY-BENZYL)-4-METHYLCARBA HETSYN 3 AB8 MOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL}-3,7-DIMETHY HETSYN 4 AB8 L-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL ESTER HETNAM AB8 (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL) HETNAM 2 AB8 -4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL HETNAM 3 AB8 }ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1 HETNAM 4 AB8 -YL (2R)-2-METHYLBUTANOATE FORMUL AB8 C34 H48 N2 O7 RESIDUE AB9 78 CONECT C11 4 C21 O11 O51 H11 CONECT C12 4 C22 N12 C62 H12 CONECT C21 4 C11 C31 N21 H21 CONECT C22 4 C12 C32 H221 H222 CONECT C23 3 C24 N12 O36 CONECT C24 4 C23 C25 O28 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT C29 4 C30 O62 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT C31 4 C21 O31 C41 H3 CONECT C32 4 C22 N32 C42 H32 CONECT C33 4 C35 N34 H331 H332 CONECT C35 4 C33 N31 H351 H352 CONECT O11 2 C11 C42 CONECT N21 3 C21 H211 H212 CONECT O31 2 C31 H4 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H2 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 H611 H612 CONECT N61 3 C61 H11A H12A CONECT N12 3 C12 C23 H5 CONECT N32 3 C32 H321 H322 CONECT C42 4 C32 O11 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 H1 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C29 C62 CONECT N31 3 C30 C35 H31 CONECT N34 3 C33 H341 H342 CONECT O36 1 C23 CONECT N27 3 C26 H271 H272 CONECT O28 2 C24 H28 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H3 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H4 1 O31 CONECT H41 1 C41 CONECT H2 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H11A 1 N61 CONECT H12A 1 N61 CONECT H5 1 N12 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H1 1 O52 CONECT H62 1 C62 CONECT H31 1 N31 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H28 1 O28 END HET AB9 78 HETNAM AB9 (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINO HETNAM 2 AB9 ETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D HETNAM 3 AB9 -GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTA HETNAM 4 AB9 NAMIDE FORMUL AB9 C20 H43 N7 O8 RESIDUE ABA 16 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB HG1 HG2 HG3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET ABA 16 HETNAM ABA ALPHA-AMINOBUTYRIC ACID FORMUL ABA C4 H9 N1 O2 RESIDUE ABB 57 CONECT N1 3 C54 C53 C1 CONECT C54 4 N1 C51 H541 H542 CONECT C53 4 N1 C52 CP HC53 CONECT C52 4 C53 C51 H521 H522 CONECT C51 4 C54 C52 O1 HC51 CONECT CP 3 C53 OP N CONECT OP 1 CP CONECT N 3 CP CA H CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT O 1 C CONECT N5 2 C5 C61 CONECT C5 3 N5 S5 C CONECT S5 2 C5 C62 CONECT C61 3 N5 C62 C66 CONECT C62 3 S5 C61 C63 CONECT C63 3 C62 C64 HC63 CONECT C64 3 C63 C65 HC64 CONECT C65 3 C64 C66 HC65 CONECT C66 3 C61 C65 HC66 CONECT O1 2 C51 HO1 CONECT C1 3 N1 C2 O2 CONECT C2 4 C1 HC21 HC22 HC23 CONECT O2 1 C1 CONECT C 3 CA O C5 CONECT H541 1 C54 CONECT H542 1 C54 CONECT HC53 1 C53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT HC51 1 C51 CONECT H 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HC63 1 C63 CONECT HC64 1 C64 CONECT HC65 1 C65 CONECT HC66 1 C66 CONECT HO1 1 O1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC23 1 C2 END HET ABB 57 HETNAM ABB (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1- HETNAM 2 ABB (2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDIN HETNAM 3 ABB ECARBOXAMIDE FORMUL ABB C20 H26 N6 O4 S1 RESIDUE ABC 127 CONECT C1G 4 C2G O5G O4H H1G CONECT C2G 4 C1G C3G O2G H2G CONECT C3G 4 C2G C4G O3G H3G CONECT C4G 4 C3G C5G O4G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G H6G1 H6G2 H6G3 CONECT O5G 2 C1G C5G CONECT O2G 2 C2G HO2G CONECT O3G 2 C3G HO3G CONECT O4G 2 C4G HO4G CONECT C1H 4 C2H O5H O4I H1H CONECT C2H 4 C1H C3H O2H H2H CONECT C3H 4 C2H C4H O3H H3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 4 C4H C6H O5H H5H CONECT C6H 4 C5H O6H H6H1 H6H2 CONECT O5H 2 C1H C5H CONECT O2H 2 C2H HHO2 CONECT O3H 2 C3H HHO3 CONECT O4H 2 C1G C4H CONECT O6H 2 C6H HHO6 CONECT C1I 4 C2I C7I N1J H1I CONECT C2I 4 C1I C3I O2I H2I CONECT C3I 4 C2I C4I O3I H3I CONECT C4I 4 C3I C5I O4I H4I CONECT C5I 3 C4I C6I C7I CONECT C6I 4 C5I O6I H6I1 H6I2 CONECT C7I 3 C1I C5I H7I CONECT O2I 2 C2I HO2I CONECT O3I 2 C3I HO3I CONECT O4I 2 C1H C4I CONECT O6I 2 C6I HO6I CONECT C1J 4 C2J O5J O4K H1J CONECT C2J 4 C1J C3J O2J H2J CONECT C3J 4 C2J C4J O3J H3J CONECT C4J 4 C3J C5J N1J H4J CONECT C5J 4 C4J C6J O5J H5J CONECT C6J 4 C5J H6J1 H6J2 H6J3 CONECT O5J 2 C1J C5J CONECT O2J 2 C2J HO2J CONECT O3J 2 C3J HO3J CONECT N1J 3 C1I C4J HN1 CONECT C1K 4 C2K O5K O4L H1K CONECT C2K 4 C1K C3K O2K H2K CONECT C3K 4 C2K C4K O3K H3K CONECT C4K 4 C3K C5K O4K H4K CONECT C5K 4 C4K C6K O5K H5K CONECT C6K 4 C5K O6K H6K1 H6K2 CONECT O5K 2 C1K C5K CONECT O2K 2 C2K HO2K CONECT O3K 2 C3K HO3K CONECT O4K 2 C1J C4K CONECT O6K 2 C6K HO6K CONECT C1L 4 C2L O5L O1L H1L CONECT C2L 4 C1L C3L O2L H2L CONECT C3L 4 C2L C4L O3L H3L CONECT C4L 4 C3L C5L O4L H4L CONECT C5L 4 C4L C6L O5L H5L CONECT C6L 4 C5L H6L1 H6L2 H6L3 CONECT O5L 2 C1L C5L CONECT O2L 2 C2L HO2L CONECT O3L 2 C3L HO3L CONECT O4L 2 C1K C4L CONECT O1L 2 C1L HO1L CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT H3G 1 C3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H6G3 1 C6G CONECT HO2G 1 O2G CONECT HO3G 1 O3G CONECT HO4G 1 O4G CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H5H 1 C5H CONECT H6H1 1 C6H CONECT H6H2 1 C6H CONECT HHO2 1 O2H CONECT HHO3 1 O3H CONECT HHO6 1 O6H CONECT H1I 1 C1I CONECT H2I 1 C2I CONECT H3I 1 C3I CONECT H4I 1 C4I CONECT H6I1 1 C6I CONECT H6I2 1 C6I CONECT H7I 1 C7I CONECT HO2I 1 O2I CONECT HO3I 1 O3I CONECT HO6I 1 O6I CONECT H1J 1 C1J CONECT H2J 1 C2J CONECT H3J 1 C3J CONECT H4J 1 C4J CONECT H5J 1 C5J CONECT H6J1 1 C6J CONECT H6J2 1 C6J CONECT H6J3 1 C6J CONECT HO2J 1 O2J CONECT HO3J 1 O3J CONECT HN1 1 N1J CONECT H1K 1 C1K CONECT H2K 1 C2K CONECT H3K 1 C3K CONECT H4K 1 C4K CONECT H5K 1 C5K CONECT H6K1 1 C6K CONECT H6K2 1 C6K CONECT HO2K 1 O2K CONECT HO3K 1 O3K CONECT HO6K 1 O6K CONECT H1L 1 C1L CONECT H2L 1 C2L CONECT H3L 1 C3L CONECT H4L 1 C4L CONECT H5L 1 C5L CONECT H6L1 1 C6L CONECT H6L2 1 C6L CONECT H6L3 1 C6L CONECT HO2L 1 O2L CONECT HO3L 1 O3L CONECT HO1L 1 O1L END HET ABC 127 HETNAM ABC MODIFIED ACARBOSE HEXASACCHARIDE FORMUL ABC C37 H63 N1 O26 RESIDUE ABD 129 CONECT C1L 4 O1L C2L O5L H1L CONECT O1L 2 C1L HO1L CONECT C2L 4 C1L O2L C3L H2L CONECT O2L 2 C2L HO2L CONECT C3L 4 C2L O3L C4L H3L CONECT O3L 2 C3L HO3L CONECT C4L 4 C3L C5L O4L H4L CONECT C5L 4 C4L O5L C6L H5L CONECT O5L 2 C1L C5L CONECT C6L 4 C5L O6L H6L1 H6L2 CONECT O6L 2 C6L HO6L CONECT O4L 2 C4L C1K CONECT C1K 4 O4L C2K O5K H1K CONECT C2K 4 C1K O2K C3K H2K CONECT O2K 2 C2K HO2K CONECT C3K 4 C2K O3K C4K H3K CONECT O3K 2 C3K HO3K CONECT C4K 4 C3K C5K O4K H4K CONECT C5K 4 C4K O5K C6K H5K CONECT O5K 2 C1K C5K CONECT C6K 4 C5K O6K H6K1 H6K2 CONECT O6K 2 C6K HO6K CONECT O4K 2 C4K C1J CONECT C1J 4 O4K C2J O5J H1J CONECT C2J 4 C1J O2J C3J H2J CONECT O2J 2 C2J HO2J CONECT C3J 4 C2J O3J C4J H3J CONECT O3J 2 C3J HO3J CONECT C4J 4 C3J C5J N1J H4J CONECT C5J 4 C4J O5J C6J H5J CONECT O5J 2 C1J C5J CONECT C6J 4 C5J H6J1 H6J2 H6J3 CONECT N1J 3 C4J C1I HN1J CONECT C1I 4 N1J C2I O5I H1I CONECT C2I 4 C1I O2I C3I H2I CONECT O2I 2 C2I HO2I CONECT C3I 4 C2I O3I C4I H3I CONECT O3I 2 C3I HO3I CONECT C4I 4 C3I C5I O4I H4I CONECT C5I 4 C4I O5I C6I H5I CONECT O5I 2 C1I C5I CONECT C6I 4 C5I O6I H6I1 H6I2 CONECT O6I 2 C6I HO6I CONECT O4I 2 C4I C1H CONECT C1H 4 O4I C2H O5H H1H CONECT C2H 4 C1H O2H C3H H2H CONECT O2H 2 C2H HO2H CONECT C3H 4 C2H O3H C4H H3H CONECT O3H 2 C3H HO3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 4 C4H O5H C6H H5H CONECT O5H 2 C1H C5H CONECT C6H 4 C5H O6H H6H1 H6H2 CONECT O6H 2 C6H HO6H CONECT O4H 2 C4H C1G CONECT C1G 4 O4H C2G O5G H1G CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HO2G CONECT C3G 4 C2G O3G C4G H3G CONECT O3G 2 C3G HO3G CONECT C4G 4 C3G O4G C5G H4G CONECT O4G 2 C4G HOG4 CONECT C5G 4 C4G O5G C6G H5G CONECT O5G 2 C1G C5G CONECT C6G 4 C5G O6G H6G1 H6G2 CONECT O6G 2 C6G HO6G CONECT H1L 1 C1L CONECT HO1L 1 O1L CONECT H2L 1 C2L CONECT HO2L 1 O2L CONECT H3L 1 C3L CONECT HO3L 1 O3L CONECT H4L 1 C4L CONECT H5L 1 C5L CONECT H6L1 1 C6L CONECT H6L2 1 C6L CONECT HO6L 1 O6L CONECT H1K 1 C1K CONECT H2K 1 C2K CONECT HO2K 1 O2K CONECT H3K 1 C3K CONECT HO3K 1 O3K CONECT H4K 1 C4K CONECT H5K 1 C5K CONECT H6K1 1 C6K CONECT H6K2 1 C6K CONECT HO6K 1 O6K CONECT H1J 1 C1J CONECT H2J 1 C2J CONECT HO2J 1 O2J CONECT H3J 1 C3J CONECT HO3J 1 O3J CONECT H4J 1 C4J CONECT H5J 1 C5J CONECT H6J1 1 C6J CONECT H6J2 1 C6J CONECT H6J3 1 C6J CONECT HN1J 1 N1J CONECT H1I 1 C1I CONECT H2I 1 C2I CONECT HO2I 1 O2I CONECT H3I 1 C3I CONECT HO3I 1 O3I CONECT H4I 1 C4I CONECT H5I 1 C5I CONECT H6I1 1 C6I CONECT H6I2 1 C6I CONECT HO6I 1 O6I CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT HO2H 1 O2H CONECT H3H 1 C3H CONECT HO3H 1 O3H CONECT H4H 1 C4H CONECT H5H 1 C5H CONECT H6H1 1 C6H CONECT H6H2 1 C6H CONECT HO6H 1 O6H CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H3G 1 C3G CONECT HO3G 1 O3G CONECT H4G 1 C4G CONECT HOG4 1 O4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT HO6G 1 O6G END HET ABD 129 HETNAM ABD ACARBOSE DERIVED HEXASACCHARIDE FORMUL ABD C36 H63 N1 O29 RESIDUE ABE 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET ABE 22 HETNAM ABE ABEQUOSE FORMUL ABE C6 H12 O4 RESIDUE ABF 25 CONECT C1' 4 O1' C2' O1 H1' CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HO' CONECT O3X 2 P' HOA CONECT O1 2 C1' H1 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO' 1 O2X CONECT HOA 1 O3X CONECT H1 1 O1 END HET ABF 25 HETNAM ABF BETA-D-ARABINOFURANOSE-5'-PHOSPHATE FORMUL ABF C5 H11 O8 P1 RESIDUE ABG 49 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O3G 2 PG H3G CONECT C3B 4 PG PB H3B2 H3B1 CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H62 H61 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2O1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3O1 CONECT H2G 1 O2G CONECT H3G 1 O3G CONECT H3B2 1 C3B CONECT H3B1 1 C3B CONECT H2B 1 O2B CONECT H2A 1 O2A CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H62 1 N6 CONECT H61 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2O1 1 O2' CONECT H3' 1 C3' CONECT H3O1 1 O3' END HET ABG 49 HETNAM ABG ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE FORMUL ABG C11 H18 N5 O12 P3 RESIDUE ABH 28 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OT CONECT O 1 C CONECT OT 2 C HOT1 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG CE HCD1 HCD2 CONECT CE 4 CD B HCE1 HCE2 CONECT B 4 CE O2 O1 O3 CONECT O2 2 B HO2 CONECT O1 2 B HO1 CONECT O3 2 B HO3 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA 1 CA CONECT HOT1 1 OT CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET ABH 28 HETNAM ABH 2(S)-AMINO-6-BORONOHEXANOIC ACID FORMUL ABH C6 H15 B1 N1 O5 1- RESIDUE ABI 21 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT C8 3 N3 N4 HC8 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HC8 1 C8 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN4 1 N4 END HET ABI 21 HETNAM ABI 5-AMIDINO-BENZIMIDAZOLE FORMUL ABI C8 H9 N4 1+ RESIDUE ABK 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C1 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB FG1 FG2 HG CONECT FG1 1 CG CONECT FG2 1 CG CONECT O12 1 C1 CONECT C2 3 O21 O22 C1 CONECT O21 2 C2 HO2 CONECT O22 1 C2 CONECT C1 3 CA O12 C2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HO2 1 O21 END HET ABK 18 HETNAM ABK 3-AMINO-5,5-DI-FLUORO-2-KETO-PENTAN-1-OIC ACID FORMUL ABK C5 H7 F2 N1 O3 RESIDUE ABL 46 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 N5 C4 H5 CONECT N5 3 C5 C1 HN5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1A CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 N5 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT C1A 4 O4 C2A O5A H1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A H2AO CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A H3AO CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A H4AO CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A H6AO CONECT O5A 2 C1A C5A CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H2AO 1 O2A CONECT H3A 1 C3A CONECT H3AO 1 O3A CONECT H4A 1 C4A CONECT H4AO 1 O4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6AO 1 O6A END HET ABL 46 HETSYN ABL 5-AMINO-5-DEOXY-CELLOBIONO-1,5-LACTAM HETNAM ABL 6-HYDROXYMETHYL-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TET HETNAM 2 ABL RAHYDRO-PYRAN-2-YLOXY)-PIPERIDINE-2,3,4-TRIOL FORMUL ABL C12 H23 N1 O10 RESIDUE ABM 39 CONECT P 4 CM O2P O3P O5' CONECT CM 4 P HM1 HM2 HM3 CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ABM 39 HETSYN ABM ALPHA-METHYLENE ADENOSINE MONOPHOSPHATE HETNAM ABM METHYL PHOSPHONIC ACID ADENOSINE ESTER FORMUL ABM C11 H16 N5 O6 P1 RESIDUE ABN 17 CONECT N 3 C HN1 HN2 CONECT C 4 N C1 H1 H2A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ABN 17 HETNAM ABN BENZYLAMINE FORMUL ABN C7 H9 N1 RESIDUE ABO 43 CONECT C18 4 O17 H181 H182 H183 CONECT O17 2 C18 C12 CONECT C12 3 O17 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C13 3 C12 O16 C14 CONECT O16 2 C13 H16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C10 3 C11 C15 C8 CONECT C8 3 C10 C9 C7 CONECT C9 3 C8 C4 H9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 C2 CONECT C4 3 C9 C5 N3 CONECT N3 3 C4 N1 H3 CONECT N1 2 N3 C2 CONECT C2 3 C5 N1 C19 CONECT C19 3 C2 N21 N20 CONECT N21 3 C19 C22 H21 CONECT C22 3 N21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 N20 CONECT N20 2 C19 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H11 1 C11 CONECT H16 1 O16 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H21 1 N21 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 END HET ABO 43 HETNAM ABO 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYP HETNAM 2 ABO HENOL FORMUL ABO C21 H16 N4 O2 RESIDUE ABP 42 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 BR8 N7 CONECT BR8 1 C8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ABP 42 HETNAM ABP 8-BROMOADENOSINE-5'-DIPHOSPHATE FORMUL ABP C10 H14 Br1 N5 O10 P2 RESIDUE ABR 53 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 CB H6 CONECT CA 4 OA CB CS6 HA CONECT OA 2 CA HOA CONECT CB 4 N6 CA HB1 HB2 CONECT CS6 3 CA CS1 CS5 CONECT CS1 3 CS6 CS2 HS1 CONECT CS5 3 CS6 CS4 HS5 CONECT CS2 3 CS1 CS3 HS2 CONECT CS4 3 CS5 CS3 HS4 CONECT CS3 3 CS2 CS4 HS3 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6 1 N6 CONECT HA 1 CA CONECT HOA 1 OA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HS1 1 CS1 CONECT HS5 1 CS5 CONECT HS2 1 CS2 CONECT HS4 1 CS4 CONECT HS3 1 CS3 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET ABR 53 HETNAM ABR (R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MO HETNAM 2 ABR NOPHOSPHATE FORMUL ABR C18 H22 N5 O7 P1 RESIDUE ABS 53 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 CB H6 CONECT CA 4 OA CB CS6 HA CONECT OA 2 CA HOA CONECT CB 4 N6 CA HB1 HB2 CONECT CS6 3 CA CS1 CS5 CONECT CS1 3 CS6 CS2 HS1 CONECT CS5 3 CS6 CS4 HS5 CONECT CS2 3 CS1 CS3 HS2 CONECT CS4 3 CS5 CS3 HS4 CONECT CS3 3 CS2 CS4 HS3 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6 1 N6 CONECT HA 1 CA CONECT HOA 1 OA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HS1 1 CS1 CONECT HS5 1 CS5 CONECT HS2 1 CS2 CONECT HS4 1 CS4 CONECT HS3 1 CS3 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET ABS 53 HETNAM ABS (S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MO HETNAM 2 ABS NOPHOSPHATE FORMUL ABS C18 H22 N5 O7 P1 RESIDUE ABT 48 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A B1A O2A O5' CONECT B1A 2 PA HBA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H51 H52 H53 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HBA 1 B1A CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' END HET ABT 48 HETNAM ABT 3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO TRIPHOSPHAT HETNAM 2 ABT E FORMUL ABT C10 H17 B1 N5 O12 P3 RESIDUE ABU 16 CONECT N 3 CA H HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT H 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 END HET ABU 16 HETSYN ABU GAMMA(AMINO)-BUTYRIC ACID HETNAM ABU GAMMA-AMINO-BUTANOIC ACID FORMUL ABU C4 H9 N1 O2 RESIDUE ABW 44 CONECT C1 4 C13 C4 C14 H1 CONECT C13 4 C1 O6 C8 H13 CONECT O6 2 C13 C3 CONECT C3 4 O6 C4 C5 H3 CONECT C4 4 C1 C3 H41 H42 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT N2 3 C6 C8 HN2 CONECT C6 3 N2 C7 O4 CONECT C7 4 C6 H71 H72 H73 CONECT O4 1 C6 CONECT C8 4 C13 N2 C2 H8 CONECT C2 4 C8 C9 H21 H22 CONECT C9 4 C2 C10 C15 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C15 4 C9 H151 H152 H153 CONECT C14 3 C1 O3 O5 CONECT O3 1 C14 CONECT O5 2 C14 C16 CONECT C16 4 O5 H161 H162 H163 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET ABW 44 HETNAM ABW 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-DIDEO HETNAM 2 ABW XY-4-(METHOXYCARBONYL)PENTONIC ACID FORMUL ABW C14 H23 N1 O6 RESIDUE ABX 45 CONECT C1 4 C2 C4 C13 H1 CONECT C2 4 C1 N1 C8 H2 CONECT N1 3 C2 C3 HN1 CONECT C3 4 N1 C4 C5 H3 CONECT C4 4 C1 C3 H41 H42 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT N2 3 C6 C8 HN2 CONECT C6 3 N2 C7 O3 CONECT C7 4 C6 H71 H72 H73 CONECT O3 1 C6 CONECT C8 4 C2 N2 C9 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C1 O4 O5 CONECT O4 1 C13 CONECT O5 2 C13 C14 CONECT C14 4 O5 H141 H142 H143 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET ABX 45 HETNAM ABX 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PR HETNAM 2 ABX OLINE FORMUL ABX C14 H24 N2 O5 RESIDUE ABY 51 CONECT C7' 4 O4' H7'1 H7'2 H7'3 CONECT O4' 2 C7' C4' CONECT C4' 3 O4' C5' C3' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C5' C1' H6' CONECT C1' 3 C6' C2' C' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C4' C2' H3' CONECT C' 4 C1' SG2 H'1 H'2 CONECT SG2 2 C' CB2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT CA2 4 CB2 N2 C2 HA2 CONECT N2 3 CA2 CD1 HN2 CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CD1 CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 CB1 N1 HA11 HA12 CONECT N1 3 CA1 HN11 HN12 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H'1 1 C' CONECT H'2 1 C' CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA2 1 CA2 CONECT HN2 1 N2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 END HET ABY 51 HETNAM ABY N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYC HETNAM 2 ABY INE FORMUL ABY C17 H25 N3 O5 S1 RESIDUE ABZ 41 CONECT C1 3 C7 C2 C6 CONECT C7 4 C1 C8 H71 H72 CONECT C2 3 C1 C3 C25 CONECT N10 3 C3 C26 H10 CONECT C3 3 C2 N10 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL CONECT C25 3 C2 C26 H25 CONECT C8 3 C7 N1 N3 CONECT N1 2 C8 C9 CONECT C9 3 N1 N5 N2 CONECT N5 3 C9 C11 HN5 CONECT N2 2 C9 C10 CONECT C10 3 N2 N4 N3 CONECT N4 3 C10 HN41 HN42 CONECT N3 2 C8 C10 CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 2 C14 N6 CONECT N6 1 C17 CONECT C26 3 N10 C25 H26 CONECT CL 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 N10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H25 1 C25 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H26 1 C26 END HET ABZ 41 HETNAM ABZ 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIA HETNAM 2 ABZ ZIN-2-YLAMINO]-BENZONITRILE FORMUL ABZ C19 H14 Cl1 N7 RESIDUE AC0 17 CONECT O1 1 C7 CONECT C7 3 O1 C8 C1 CONECT C8 4 C7 H81 H82 H83 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET AC0 17 HETSYN AC0 ACETOPHENONE HETNAM AC0 1-PHENYLETHANONE FORMUL AC0 C8 H8 O1 RESIDUE AC1 45 CONECT C1 4 C2 O5 O1 H1 CONECT O2 2 C2 HO2 CONECT C2 4 C1 O2 C3A HC2 CONECT C4 4 C3B O4 C5B HC4 CONECT C3A 4 C2 O3A C4A HCA3 CONECT O3A 2 C3A HOA3 CONECT C4A 4 C3A N4A C5A HCA4 CONECT N4A 3 C4A C1B HN4 CONECT C5A 4 C4A O5 C6A HCA5 CONECT O5 2 C1 C5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C1B 4 N4A C2B C7B HCB1 CONECT C2B 4 C1B O2B C3B HCB2 CONECT O2B 2 C2B HO2B CONECT C3B 4 C4 C2B O3B HCB3 CONECT O3B 2 C3B HOB3 CONECT O4 2 C4 HO4 CONECT C5B 3 C4 C7B C6B CONECT C7B 3 C1B C5B HC7 CONECT C6B 4 C5B O6B HC61 HC62 CONECT O6B 2 C6B HO6B CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HCA3 1 C3A CONECT HOA3 1 O3A CONECT HCA4 1 C4A CONECT HN4 1 N4A CONECT HCA5 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT HCB1 1 C1B CONECT HCB2 1 C2B CONECT HO2B 1 O2B CONECT HCB3 1 C3B CONECT HOB3 1 O3B CONECT HO4 1 O4 CONECT HC7 1 C7B CONECT HC61 1 C6B CONECT HC62 1 C6B CONECT HO6B 1 O6B CONECT HO1 1 O1 END HET AC1 45 HETSYN AC1 N-[4-HYDROXYMETHYL-CYCLOHEXAN-6-YL-1,2,3-TRIOL]-4,6-DID HETSYN 2 AC1 EOXY-4-AMINOGLUCOPYRANOSIDE HETNAM AC1 6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-2 HETNAM 2 AC1 -ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL FORMUL AC1 C13 H23 N1 O8 RESIDUE AC2 27 CONECT C3' 4 O3' C2' H3'1 H3'2 CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O1' H2'1 H2'2 CONECT O1' 2 C2' C1' CONECT C1' 4 O1' N9 H1'1 H1'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO'3 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AC2 27 HETNAM AC2 9-HYROXYETHOXYMETHYLGUANINE FORMUL AC2 C8 H11 N5 O3 RESIDUE AC4 37 CONECT O5 1 C6 CONECT C6 3 O5 N2 C3A CONECT N2 3 C6 H11 H12 CONECT C3A 3 C6 C7A N1 CONECT C7A 3 C3A N3 N CONECT N3 3 C7A H9 H10 CONECT N1 2 C3A C5 CONECT C5 3 N1 N H13 CONECT N 3 C7A C5 C1 CONECT C1 4 N C2 O H2 CONECT C2 4 C1 C3 O1 H3 CONECT C3 4 C2 O2 C H4 CONECT O2 2 C3 H5 CONECT O1 2 C2 H1 CONECT O 2 C1 C CONECT C 4 C3 O C4 H6 CONECT C4 4 C O3 H7 H8 CONECT O3 2 C4 P CONECT P 4 O3 OP1 O4 OP2 CONECT OP1 1 P CONECT O4 2 P H14 CONECT OP2 2 P H15 CONECT H11 1 N2 CONECT H12 1 N2 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H13 1 C5 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 O2 CONECT H1 1 O1 CONECT H6 1 C CONECT H7 1 C4 CONECT H8 1 C4 CONECT H14 1 O4 CONECT H15 1 OP2 END HET AC4 37 HETSYN AC4 AICAR HETNAM AC4 AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE FORMUL AC4 C9 H15 N4 O8 P1 RESIDUE AC5 20 CONECT N 3 CA H HN2 CONECT O 1 C CONECT CA 4 N C CB1 CB2 CONECT C 3 O CA OXT CONECT CB1 4 CA CG1 HB11 HB12 CONECT CB2 4 CA CG2 HB21 HB22 CONECT OXT 2 C HXT CONECT CG1 4 CB1 CG2 HG11 HG12 CONECT CG2 4 CB2 CG1 HG21 HG22 CONECT H 1 N CONECT HN2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HXT 1 OXT CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 END HET AC5 20 HETSYN AC5 CYCLO-LEUCINE HETNAM AC5 1-AMINOCYCLOPENTANECARBOXYLIC ACID FORMUL AC5 C6 H11 N1 O2 RESIDUE AC6 18 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT O2 1 C7 CONECT C7 3 C4 O2 C8 CONECT C8 4 C7 H81 H82 H83 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET AC6 18 HETNAM AC6 P-HYDROXYACETOPHENONE FORMUL AC6 C8 H8 O2 RESIDUE AC9 43 CONECT O1 2 CR C1 CONECT O2 2 CR C3 CONECT O3 2 CR C6 CONECT O4 2 CR C8 CONECT O5 2 CR C11 CONECT O6 2 CR C13 CONECT C1 3 O1 C2 C4 CONECT C2 3 C1 C3 H2 CONECT C3 3 O2 C2 C5 CONECT C4 4 C1 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT C6 3 O3 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 O4 C7 C10 CONECT C9 4 C6 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 3 O5 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 O6 C12 C15 CONECT C14 4 C11 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET AC9 43 HETNAM AC9 TRISACETYLACETONATOCHROMIUM(III) FORMUL AC9 C15 H21 Cr1 O6 RESIDUE ACA 22 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N6 H61 H62 CONECT N6 3 C6 HN61 HN62 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET ACA 22 HETSYN ACA AMINOCAPROIC ACID HETNAM ACA 6-AMINOHEXANOIC ACID FORMUL ACA C6 H13 N1 O2 RESIDUE ACB 19 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C C4 H3 CONECT C 3 C3 O OXT CONECT O 1 C CONECT C4 4 C3 H41 H42 H43 CONECT OXT 2 C HXT CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HXT 1 OXT END HET ACB 19 HETSYN ACB D-METHYL ASPARTIC ACID HETNAM ACB 3-METHYL-ASPARTIC ACID FORMUL ACB C5 H9 N1 O4 RESIDUE ACC 48 CONECT C1 3 N2 C3 O6 CONECT N2 3 C1 C4 H2 CONECT C3 4 C1 N7 C35 H3 CONECT C4 4 N2 C5 C23 H4 CONECT C5 4 C4 S41 H52 H51 CONECT O6 1 C1 CONECT N7 3 C3 C8 H7 CONECT C8 3 N7 C9 O27 CONECT C9 4 C8 C10 H92 H91 CONECT C10 4 C9 C13 H102 H101 CONECT C13 4 C10 C16 H132 H131 CONECT C16 4 C13 N19 C20 H16 CONECT N19 4 C16 H193 H192 H191 CONECT C20 3 C16 O21 O22 CONECT O21 2 C20 H21 CONECT O22 1 C20 CONECT C23 3 C4 O25 O26 CONECT O25 2 C23 H25 CONECT O26 1 C23 CONECT O27 1 C8 CONECT C35 4 C3 S37 H352 H351 CONECT S37 2 C35 H37 CONECT S41 2 C5 C42 CONECT C42 4 S41 H423 H422 H421 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H7 1 N7 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H16 1 C16 CONECT H193 1 N19 CONECT H192 1 N19 CONECT H191 1 N19 CONECT H21 1 O21 CONECT H25 1 O25 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H37 1 S37 CONECT H423 1 C42 CONECT H422 1 C42 CONECT H421 1 C42 END HET ACC 48 HETNAM ACC N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-MET HETNAM 2 ACC HYLCYSTEINE FORMUL ACC C13 H24 N3 O6 S2 1+ RESIDUE ACD 54 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO2 1 O2 END HET ACD 54 HETNAM ACD ARACHIDONIC ACID FORMUL ACD C20 H32 O2 RESIDUE ACE 7 CONECT C 3 O CH3 H CONECT O 1 C CONECT CH3 4 C H1 H2 H3 CONECT H 1 C CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 END HET ACE 7 HETNAM ACE ACETYL GROUP FORMUL ACE C2 H4 O1 RESIDUE ACF 50 CONECT C1 3 C2 O3 N8 CONECT C2 4 C1 C4 N7 H2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C9 N7 H6 CONECT C9 4 C6 O11 H91 H92 CONECT O3 1 C1 CONECT N7 3 C2 C6 HN7 CONECT N8 3 C1 C17 C20 CONECT C10 3 O11 C12 C16 CONECT O11 2 C9 C10 CONECT C12 3 C10 C13 CL23 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C24 CONECT C16 3 C10 C15 H16 CONECT C17 4 N8 C18 C21 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 N8 C19 H201 H202 CONECT C21 4 C17 N22 H211 H212 CONECT N22 3 C21 H221 H222 CONECT C24 3 C15 O25 O26 CONECT CL23 1 C12 CONECT O25 1 C24 CONECT O26 2 C24 HO26 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN7 1 N7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT HO26 1 O26 END HET ACF 50 HETNAM ACF 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CAR HETNAM 2 ACF BONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID FORMUL ACF C18 H24 Cl1 N3 O4 RESIDUE ACG 107 CONECT C1A 4 C2A C7A N4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 3 C4A C6A C7A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT C7A 3 C1A C5A H7A CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1E CONECT O6A 2 C6A HOA6 CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B N4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT N4B 3 C1A C4B HN4 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O5C O4D H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O1D 2 C1D HOD1 CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D HOD3 CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HOD6 CONECT C1E 4 O4A C2E O5E H1E CONECT C2E 4 C1E C3E O2E H2E CONECT C3E 4 C2E C4E O3E H3E CONECT C4E 4 C3E C5E O4E H4E CONECT C5E 4 C4E C6E O5E H5E CONECT C6E 4 C5E H6E1 H6E2 H6E3 CONECT O2E 2 C2E HOE2 CONECT O3E 2 C3E HOE3 CONECT O4E 2 C4E HOE4 CONECT O5E 2 C1E C5E CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A 1 C7A CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT HN4 1 N4B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC6 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD1 1 O1D CONECT HOD2 1 O2D CONECT HOD3 1 O3D CONECT HOD6 1 O6D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT H6E3 1 C6E CONECT HOE2 1 O2E CONECT HOE3 1 O3E CONECT HOE4 1 O4E END HET ACG 107 HETNAM ACG MODIFIED ACARBOSE PENTASACCHARIDE FORMUL ACG C31 H53 N1 O22 RESIDUE ACH 26 CONECT N1 4 C2 C8 C9 C10 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 3 O4 O7 C6 CONECT O7 1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 N1 H91 H92 H93 CONECT C10 4 N1 H101 H102 H103 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET ACH 26 HETNAM ACH ACETYLCHOLINE FORMUL ACH C7 H16 N1 O2 1+ RESIDUE ACI 25 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C1 C5 H7 CONECT N1 3 C1 HN11 HN12 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ACI 25 HETNAM ACI 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL FORMUL ACI C7 H13 N1 O4 RESIDUE ACJ 31 CONECT O3 1 C11 CONECT C11 3 O3 O2 C10 CONECT O2 2 C11 H2 CONECT C9 3 C8 C10 H9 CONECT C14 3 N1 C13 C10 CONECT C8 3 C9 C12 O1 CONECT N1 3 C14 O5 O4 CONECT C13 3 C14 C12 H13 CONECT O5 1 N1 CONECT C12 3 C8 C13 H12 CONECT O1 2 C8 C7 CONECT C7 3 O1 C6 C4 CONECT O4 1 N1 CONECT C6 3 C7 C5 H6 CONECT C10 3 C11 C9 C14 CONECT C4 3 C7 CL1 C3 CONECT C5 3 C6 C2 H5 CONECT C2 3 C5 C3 C1 CONECT CL1 1 C4 CONECT C3 3 C4 C2 H3 CONECT C1 4 C2 F1 F2 F3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT H2 1 O2 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET ACJ 31 HETNAM ACJ 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC HETNAM 2 ACJ ACID FORMUL ACJ C14 H7 Cl1 F3 N1 O5 RESIDUE ACK 34 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1 CONECT O2P 2 P C2' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' C2' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' H3'1 H3'2 CONECT O3' 2 C3' H3' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C2' 4 O2P C5' C1' H2' CONECT HO1 1 O1P CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3' 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H2' 1 C2' END HET ACK 34 HETNAM ACK (3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-(HYDROXYMET HETNAM 2 ACK HYL)TETRAHYDROFURO[3,4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OX HETNAM 3 ACK IDE FORMUL ACK C10 H12 N5 O6 P1 RESIDUE ACL 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C CL HM1 HM2 CONECT CL 1 CM CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HM1 1 CM CONECT HM2 1 CM END HET ACL 28 HETNAM ACL DEOXY-CHLOROMETHYL-ARGININE FORMUL ACL C7 H15 Cl1 N4 O1 RESIDUE ACM 9 CONECT C1 3 O N C2 CONECT O 1 C1 CONECT N 3 C1 HN1 HN2 CONECT C2 4 C1 H21 H22 H23 CONECT HN1 1 N CONECT HN2 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ACM 9 HETNAM ACM ACETAMIDE FORMUL ACM C2 H5 N1 O1 RESIDUE ACN 10 CONECT C 3 O C1 C2 CONECT O 1 C CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ACN 10 HETNAM ACN ACETONE FORMUL ACN C3 H6 O1 RESIDUE ACO 89 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C CONECT C 3 S1P O CH3 CONECT O 1 C CONECT CH3 4 C HH31 HH32 HH33 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET ACO 89 HETNAM ACO ACETYL COENZYME *A FORMUL ACO C23 H38 N7 O17 P3 S1 RESIDUE ACP 49 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C3B 4 PG PB H3B1 H3B2 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ACP 49 HETSYN ACP ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE HETNAM ACP PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER FORMUL ACP C11 H18 N5 O12 P3 RESIDUE ACQ 54 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG PD CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C3B 4 PG PB H3B1 H3B2 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD HOD2 CONECT O3D 2 PD HOD3 CONECT HOG2 1 O2G CONECT HOB2 1 O2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HOD2 1 O2D CONECT HOD3 1 O3D END HET ACQ 54 HETSYN ACQ ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TETRAPHOSPHATE HETNAM ACQ DIPHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER FORMUL ACQ C11 H19 N5 O15 P4 RESIDUE ACR 87 CONECT C1A 4 C2A C7A N4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 3 C4A C6A C7A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT C7A 3 C1A C5A H7A CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A HOA4 CONECT O6A 2 C6A HOA6 CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B N4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT N4B 3 C1A C4B HN4 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O5C O4D H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O1D 2 C1D HOD1 CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D HOD3 CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HOD6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A 1 C7A CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA4 1 O4A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT HN4 1 N4B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC6 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD1 1 O1D CONECT HOD2 1 O2D CONECT HOD3 1 O3D CONECT HOD6 1 O6D END HET ACR 87 HETSYN ACR 1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX- HETSYN 2 ACR 5,6-ENYL)AMINO)FRUCTOSE HETNAM ACR ACARBOSE FORMUL ACR C25 H43 N1 O18 RESIDUE ACS 46 CONECT N1 3 C2 H12 H11 CONECT C2 4 N1 C3 C6 H2 CONECT C3 3 C2 O4 O5 CONECT O4 2 C3 H4O CONECT O5 1 C3 CONECT C6 4 C2 C7 H62 H61 CONECT C7 4 C6 C10 H72 H71 CONECT C10 4 C7 C13 H102 H101 CONECT C13 3 C10 N16 O17 CONECT N16 3 C13 C18 H16 CONECT O17 1 C13 CONECT C18 4 N16 C19 C42 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C42 CONECT C22 4 N21 C23 C24 H22 CONECT C23 3 C22 O35 O36 CONECT C24 4 C22 S25 H242 H241 CONECT S25 3 C24 O28 C29 CONECT O28 1 S25 CONECT C29 4 S25 H293 H292 H291 CONECT O35 2 C23 H35 CONECT O36 1 C23 CONECT C42 4 C18 N21 S44 H42 CONECT S44 2 C42 H44 CONECT H12 1 N1 CONECT H11 1 N1 CONECT H2 1 C2 CONECT H4O 1 O4 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H16 1 N16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H35 1 O35 CONECT H42 1 C42 CONECT H44 1 S44 END HET ACS 46 HETNAM ACS 1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-A HETNAM 2 ACS MINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE FORMUL ACS C13 H21 N3 O7 S2 RESIDUE ACT 7 CONECT C 3 O OXT CH3 CONECT O 1 C CONECT OXT 1 C CONECT CH3 4 C H1 H2 H3 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 END HET ACT 7 HETNAM ACT ACETATE ION FORMUL ACT C2 H3 O2 1- RESIDUE ACU 7 CONECT CA 4 C HA HA1 HA2 CONECT C 3 CA O H CONECT O 1 C CONECT HA 1 CA CONECT HA1 1 CA CONECT HA2 1 CA CONECT H 1 C END HET ACU 7 HETNAM ACU ACETALDEHYDE FORMUL ACU C2 H4 O1 RESIDUE ACV 49 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C7 H41 H42 CONECT C7 4 C4 C10 H71 H72 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 HNB CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 HNE1 HNE2 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 HS7 CONECT O18 1 C13 CONECT O19 2 C1 HOJ CONECT O20 1 C1 CONECT N29 3 C13 C30 HNT CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 C33 C37 H32 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 H371 H372 H373 CONECT O42 1 C31 CONECT O43 2 C31 HO CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HNB 1 N11 CONECT H12 1 C12 CONECT HNE1 1 N14 CONECT HNE2 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HS7 1 S17 CONECT HOJ 1 O19 CONECT HNT 1 N29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HO 1 O43 END HET ACV 49 HETNAM ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE FORMUL ACV C14 H25 N3 O6 S1 RESIDUE ACW 50 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 C33 C37 C40 CONECT C33 4 C32 C40 H331 H332 CONECT C37 4 C32 H371 H372 H373 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT C40 4 C32 C33 H401 H402 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H20 1 O20 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H43 1 O43 CONECT H401 1 C40 CONECT H402 1 C40 END HET ACW 50 HETNAM ACW D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYL HETNAM 2 ACW GLYCINE FORMUL ACW C15 H25 N3 O6 S1 RESIDUE ACX 126 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O1F H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1A 2 C1A C4B CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 O1A C3B C5B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O1B 2 C1B C4C CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 4 C2C O1C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 O1B C3C C5C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O1C 2 C1C C4D CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 O1C C3D C5D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O1D 2 C1D C4E CONECT O2D 2 C2D HO2D CONECT O3D 2 C3D HO3D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HO6D CONECT C1E 4 C2E O1E O5E H1E CONECT C2E 4 C1E C3E O2E H2E CONECT C3E 4 C2E C4E O3E H3E CONECT C4E 4 O1D C3E C5E H4E CONECT C5E 4 C4E C6E O5E H5E CONECT C6E 4 C5E O6E H6E1 H6E2 CONECT O1E 2 C1E C4F CONECT O2E 2 C2E HO2E CONECT O3E 2 C3E HO3E CONECT O5E 2 C1E C5E CONECT O6E 2 C6E HO6E CONECT C1F 4 C2F O1F O5F H1F CONECT C2F 4 C1F C3F O2F H2F CONECT C3F 4 C2F C4F O3F H3F CONECT C4F 4 O1E C3F C5F H4F CONECT C5F 4 C4F C6F O5F H5F CONECT C6F 4 C5F O6F H6F1 H6F2 CONECT O1F 2 C4A C1F CONECT O2F 2 C2F HO2F CONECT O3F 2 C3F HO3F CONECT O5F 2 C1F C5F CONECT O6F 2 C6F HO6F CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HO2D 1 O2D CONECT HO3D 1 O3D CONECT HO6D 1 O6D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT HO2E 1 O2E CONECT HO3E 1 O3E CONECT HO6E 1 O6E CONECT H1F 1 C1F CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F CONECT H6F1 1 C6F CONECT H6F2 1 C6F CONECT HO2F 1 O2F CONECT HO3F 1 O3F CONECT HO6F 1 O6F END HET ACX 126 HETNAM ACX ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE) FORMUL ACX C36 H60 O30 RESIDUE ACY 8 CONECT C 3 O OXT CH3 CONECT O 1 C CONECT OXT 2 C HXT CONECT CH3 4 C H1 H2 H3 CONECT HXT 1 OXT CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 END HET ACY 8 HETNAM ACY ACETIC ACID FORMUL ACY C2 H4 O2 RESIDUE ACZ 30 CONECT NH 3 CZ HNH1 HNH2 CONECT CZ 4 NH CE2 CE1 HCZ CONECT CE2 3 CZ CD2 HE22 CONECT CD2 3 CE2 CG HD22 CONECT CG 4 CD2 CD1 CX HCG CONECT CD1 3 CG CE1 HD11 CONECT CE1 3 CZ CD1 HE11 CONECT CX 4 CG CB HCX1 HCX2 CONECT CB 4 CX CA HCB1 HCB2 CONECT CA 4 CB N C HCA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O2 O CONECT O2 2 C HO2 CONECT O 1 C CONECT HNH1 1 NH CONECT HNH2 1 NH CONECT HCZ 1 CZ CONECT HE22 1 CE2 CONECT HD22 1 CD2 CONECT HCG 1 CG CONECT HD11 1 CD1 CONECT HE11 1 CE1 CONECT HCX1 1 CX CONECT HCX2 1 CX CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 END HET ACZ 30 HETSYN ACZ 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID HETNAM ACZ CIS-AMICLENOMYCIN FORMUL ACZ C10 H16 N2 O2 RESIDUE AD0 43 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6 O60 CONECT O1 2 C1 C4' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT C1' 4 C2' O1' O5' H1' CONECT O60 1 C6 CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 3 C5' O6' OAP CONECT O1' 2 C1' HD CONECT O2' 2 C2' HE CONECT O3' 2 C3' HF CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT OAP 1 C6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H6 1 O6 CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HD 1 O1' CONECT H3' 1 C3' CONECT HE 1 O2' CONECT HF 1 O3' CONECT H5' 1 C5' CONECT H6' 1 O6' END HET AD0 43 HETNAM AD0 DIGALACTURONIC ACID FORMUL AD0 C12 H18 O13 RESIDUE AD2 41 CONECT P1 4 OP1 OP2 O5' OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HOP2 CONECT O5' 2 P1 C5' CONECT P2 4 O5P O4P O6P O3' CONECT O5P 2 P2 HOP5 CONECT O4P 1 P2 CONECT O6P 2 P2 HOP6 CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 P2 C3' CONECT OP3 2 P1 HOP3 CONECT HOP2 1 OP2 CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HOP3 1 OP3 END HET AD2 41 HETNAM AD2 2'-DEOXY-ADENOSINE-3'-5'-DIPHOSPHATE FORMUL AD2 C10 H15 N5 O9 P2 RESIDUE AD3 33 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N9 C5 C3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H3 1 C3 END HET AD3 33 HETNAM AD3 3-DEAZA-ADENOSINE FORMUL AD3 C11 H14 N4 O4 RESIDUE AD4 137 CONECT C34 4 C11 H341 H342 H343 CONECT C11 4 C34 C7 C12 O11 CONECT C7 4 C11 C8 C6 O6 CONECT C8 4 C7 C9 O7 H8 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C1 C31 O9 CONECT C1 4 C10 C2 C5 H1 CONECT C2 4 C1 O1 C3 H2 CONECT O1 2 C2 C13 CONECT C13 3 O1 O2 C14 CONECT O2 1 C13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C4 3 C3 C26 C5 CONECT C26 4 C4 H261 H262 H263 CONECT C5 3 C1 C4 C6 CONECT C6 4 C7 C5 O5 H6 CONECT O5 2 C6 C12 CONECT C12 3 C11 O5 O12 CONECT O12 1 C12 CONECT C31 4 C10 H311 H312 H313 CONECT O9 2 C10 C32 CONECT C32 3 O9 O10 C33 CONECT O10 1 C32 CONECT C33 4 C32 H331 H332 H333 CONECT O7 2 C8 C27 CONECT C27 3 O7 O8 C28 CONECT O8 1 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C45 H301 H302 CONECT O6 2 C7 HA CONECT O11 2 C11 H11 CONECT C57 4 C56 H571 H572 H573 CONECT C56 4 C57 C55 C54 O2T CONECT C55 4 C56 H551 H552 H553 CONECT C54 4 C56 H541 H542 H543 CONECT O2T 2 C56 C53 CONECT C53 3 O2T O1T N1T CONECT O1T 1 C53 CONECT N1T 3 C53 C52 H1T CONECT C52 4 N1T C51 H521 H522 CONECT C51 4 C52 C50 H511 H512 CONECT C50 4 C51 C49 H501 H502 CONECT C49 4 C50 C48 H491 H492 CONECT C48 4 C49 C47 H481 H482 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C30 C46 H451 H452 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3 1 C3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H6 1 C6 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HA 1 O6 CONECT H11 1 O11 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H1T 1 N1T CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 END HET AD4 137 HETSYN AD4 ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL) HETNAM AD4 (3S,3AR,4S,6S,6AR,7S,8S,9BS)-6-(ACETYLOXY)-3,3A-DIHYDRO HETNAM 2 AD4 XY-3,6,9-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-7- HETNAM 3 AD4 (OCTANOYLOXY)-2-OXO-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDROAZU HETNAM 4 AD4 LENO[4,5-B]FURAN-4-YL 12-[(TERT-BUTOXYCARBONYL)AMINO]DO HETNAM 5 AD4 DECANOATE FORMUL AD4 C47 H75 N1 O14 RESIDUE ADA 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6B O6A CONECT O1 2 C1 HA CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6B 2 C6 H6B CONECT O6A 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HA 1 O1 CONECT HB 1 O2 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H6B 1 O6B END HET ADA 23 HETSYN ADA ALPHA D-GALACTURONIC ACID HETNAM ADA ALPHA-D-GALACTOPYRANURONIC ACID FORMUL ADA C6 H10 O7 RESIDUE ADB 35 CONECT C1 3 O7 C2 C6 CONECT O7 2 C1 C8 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT CL6 1 C6 CONECT C8 3 O7 N1 N3 CONECT N1 2 C8 C9 CONECT C9 3 N1 N5 N2 CONECT N5 3 C9 C11 HN5 CONECT N2 2 C9 C10 CONECT C10 3 N2 N4 N3 CONECT N4 3 C10 HN41 HN42 CONECT N3 2 C8 C10 CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 2 C14 N6 CONECT N6 1 C17 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET ADB 35 HETNAM ADB 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YL HETNAM 2 ADB AMINO]-BENZONITRILE FORMUL ADB C16 H10 Cl2 N6 O1 RESIDUE ADC 28 CONECT C5' 3 C4' C1' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2 CONECT C1' 4 C5' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADC 28 HETNAM ADC (1'R,2'S)-9-(2-HYDROXY-3'-KETO-CYCLOPENTEN-1-YL)ADENINE FORMUL ADC C10 H11 N5 O2 RESIDUE ADD 57 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 CM2 C3 H2 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 HN31 HN32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 CM6 C7 H6 CONECT CM6 4 C6 HM61 HM62 HM63 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 CM8 C9 H8 CONECT CM8 4 C8 HM81 HM82 HM83 CONECT C9 4 C8 O9 C' H9 CONECT O9 2 C9 CM9 CONECT CM9 4 O9 HM91 HM92 HM93 CONECT C' 4 C9 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H9 1 C9 CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET ADD 57 HETNAM ADD 2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-METHOXYNONANOIC ACID FORMUL ADD C20 H33 N1 O3 RESIDUE ADE 15 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADE 15 HETNAM ADE ADENINE FORMUL ADE C5 H5 N5 RESIDUE ADF 62 CONECT C1 3 C2 O3 N8 CONECT C2 4 C1 C4 N7 H2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C9 N7 H6 CONECT C9 4 C6 O11 H91 H92 CONECT O3 1 C1 CONECT N7 3 C2 C6 HN7 CONECT N8 3 C1 C12 C15 CONECT C10 3 O11 C16 C20 CONECT O11 2 C9 C10 CONECT C12 4 N8 C13 C21 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N8 C14 H151 H152 CONECT C16 3 C10 C17 C24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C10 C19 H20 CONECT C21 4 C12 N22 H211 H212 CONECT N22 3 C21 H221 H222 CONECT C23 3 C18 O28 O29 CONECT C24 4 C16 C25 C26 C27 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C27 4 C24 H271 H272 H273 CONECT O28 2 C23 HO28 CONECT O29 1 C23 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN7 1 N7 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO28 1 O28 END HET ADF 62 HETNAM ADF 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CAR HETNAM 2 ADF BONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID FORMUL ADF C22 H33 N3 O4 RESIDUE ADG 26 CONECT C5 4 O C4 C6 H5 CONECT O 2 C5 C1 CONECT C1 4 O O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 4 C3 H31 H32 H33 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 H6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H33 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H6 1 O6 END HET ADG 26 HETNAM ADG O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSE FORMUL ADG C6 H14 N1 O5 1+ RESIDUE ADH 24 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C1 C5 H71 CONECT N1 3 C1 HN12 HN22 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT HN12 1 N1 CONECT HN22 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 END HET ADH 24 HETNAM ADH 1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE FORMUL ADH C7 H13 N1 O3 RESIDUE ADI 40 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADI 40 HETNAM ADI 2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE FORMUL ADI C10 H15 N5 O8 P2 RESIDUE ADJ 110 CONECT PB 4 O1B O2B O3A O5R CONECT O1B 1 PB CONECT O2B 2 PB HOB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT N1N 3 C6N C2N C1R CONECT C6N 4 N1N C5N H6N HC6N CONECT C5N 4 C6N C4N H5N HC5N CONECT C4N 3 C5N C3N H4N CONECT C3N 3 C4N C2N C7N CONECT C2N 4 N1N C3N H2N HC2N CONECT C7N 4 C3N O7N O2P H7N CONECT O7N 2 C7N HON7 CONECT O5R 2 PB C5R CONECT C5R 4 O5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R H4R CONECT O4R 2 C4R C1R CONECT C1R 4 N1N O4R C2R H1R CONECT C2R 4 C1R O2R C3R H2R CONECT O2R 2 C2R HOR2 CONECT C3R 4 C4R C2R O3R H3R CONECT O3R 2 C3R HOR3 CONECT P1 4 O1P O2P O3P O5S CONECT O1P 1 P1 CONECT O2P 2 C7N P1 CONECT O3P 2 P1 HOP CONECT O5S 2 P1 C5S CONECT C5S 4 O5S C4S H5S1 H5S2 CONECT C4S 4 C5S O4S C3S H4S CONECT O4S 2 C4S C1S CONECT C1S 4 O4S N9X C2S H1S CONECT N9X 3 C1S C4X C8X CONECT C4X 3 N9X N3X C5X CONECT N3X 2 C4X C2X CONECT C2X 3 N3X N1X H2X CONECT N1X 2 C2X C6X CONECT C6X 3 N1X N6X C5X CONECT N6X 3 C6X HX61 HX62 CONECT C5X 3 C4X C6X N7X CONECT N7X 2 C5X C8X CONECT C8X 3 N9X N7X H8X CONECT C2S 4 C1S O2S C3S H2S CONECT O2S 2 C2S HOS2 CONECT C3S 4 C4S C2S O3S H3S CONECT O3S 2 C3S HOS3 CONECT HOB 1 O2B CONECT HOA 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H6N 1 C6N CONECT HC6N 1 C6N CONECT H5N 1 C5N CONECT HC5N 1 C5N CONECT H4N 1 C4N CONECT H2N 1 C2N CONECT HC2N 1 C2N CONECT H7N 1 C7N CONECT HON7 1 O7N CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H4R 1 C4R CONECT H1R 1 C1R CONECT H2R 1 C2R CONECT HOR2 1 O2R CONECT H3R 1 C3R CONECT HOR3 1 O3R CONECT HOP 1 O3P CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H4S 1 C4S CONECT H1S 1 C1S CONECT H2X 1 C2X CONECT HX61 1 N6X CONECT HX62 1 N6X CONECT H8X 1 C8X CONECT H2S 1 C2S CONECT HOS2 1 O2S CONECT H3S 1 C3S CONECT HOS3 1 O3S END HET ADJ 110 HETSYN ADJ NADP-A HETNAM ADJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE INTERMEDIAT HETNAM 2 ADJ E FORMUL ADJ C31 H44 N11 O21 P3 RESIDUE ADK 18 CONECT N9 2 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 C3A CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C3A 4 N3 H3A1 H3A2 H3A3 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3A3 1 C3A END HET ADK 18 HETSYN ADK 3-METHYLADENINE HETNAM ADK 3-METHYL-3H-PURIN-6-YLAMINE FORMUL ADK C6 H7 N5 RESIDUE ADL 33 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C4 C8 O2 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 C14 CONECT C10 4 C3 C9 H101 H102 CONECT C11 3 C8 C12 O3 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C9 C13 HC14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 O5 O4 CONECT O1 2 C5 HO1 CONECT O2 1 C7 CONECT O3 2 C11 HO3 CONECT O5 1 C16 CONECT O4 2 C16 HO4 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET ADL 33 HETSYN ADL ACETYL DITHRANOL HETNAM ADL (1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETI HETNAM 2 ADL C ACID FORMUL ADL C16 H12 O5 RESIDUE ADM 26 CONECT C1 4 C2 C8 C9 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C10 H7 CONECT C8 4 C1 C7 H81 H82 CONECT C9 4 C1 C5 H91 H92 CONECT C10 4 C3 C7 H101 H102 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET ADM 26 HETNAM ADM ADAMANTANE FORMUL ADM C10 H16 RESIDUE ADN 32 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADN 32 HETNAM ADN ADENOSINE FORMUL ADN C10 H13 N5 O4 RESIDUE ADO 25 CONECT C1 4 C2 C8 C9 H1 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C10 H7 CONECT C8 4 C1 C7 H81 H82 CONECT C9 4 C1 C5 H91 H92 CONECT C10 4 C3 C7 H101 H102 CONECT O2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET ADO 25 HETNAM ADO ADAMANTANONE FORMUL ADO C10 H14 O1 RESIDUE ADP 42 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADP 42 HETNAM ADP ADENOSINE-5'-DIPHOSPHATE FORMUL ADP C10 H15 N5 O10 P2 RESIDUE ADQ 63 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT PA 4 O1A O2A O3A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3' CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2' CONECT C1D 4 O4D C2D N9 H1D CONECT N9 3 C1D C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3' 1 O3D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H1D 1 C1D CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET ADQ 63 HETSYN ADQ ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE HETSYN 2 ADQ ESTER HETNAM ADQ ADENOSINE-5'-DIPHOSPHATE-GLUCOSE FORMUL ADQ C16 H25 N5 O15 P2 RESIDUE ADR 24 CONECT C 4 O C4 C5 HC CONECT O 2 C C1 CONECT C1 4 O C2 H11 H12 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C N6 H51 H52 CONECT N6 3 C5 H61 H62 CONECT HC 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 N6 CONECT H62 1 N6 END HET ADR 24 HETNAM ADR 2,6-DIAMINO-2,3,6-TRIDEOXY-ALPHA-D-RIBO-HEXOPYRANOSYL FORMUL ADR C6 H14 N2 O2 RESIDUE ADS 37 CONECT P 4 O1P S2P S3P O5' CONECT O1P 1 P CONECT S2P 2 P HSP2 CONECT S3P 2 P HSP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HSP2 1 S2P CONECT HSP3 1 S3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADS 37 HETNAM ADS ADENOSINE-5'-(DITHIO)PHOSPHATE FORMUL ADS C10 H14 N5 O5 P1 S2 RESIDUE ADT 37 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C3' C8' HN3' CONECT C8' 3 N3' O8' C9' CONECT O8' 1 C8' CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HN3' 1 N3' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET ADT 37 HETSYN ADT ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL) HETNAM ADT 3'-DEOXY-3'-ACETAMIDO-THYMIDINE FORMUL ADT C12 H17 N3 O5 RESIDUE ADU 35 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C3' C8' HN3' CONECT C8' 3 N3' O8' C9' CONECT O8' 1 C8' CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HN3' 1 N3' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET ADU 35 HETSYN ADU ((((3'-DEOXY-3'-URIDINYL)-AMINO)CARBONYL)METHYL) HETNAM ADU 3'-DEOXY-3'-ACETAMIDO-URIDINE FORMUL ADU C11 H15 N3 O6 RESIDUE ADV 61 CONECT PA 4 O5' CX O2A O1A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H'4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H'3 CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H'2 CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H'1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CX 4 PA PB HX1 HX2 CONECT PB 4 CX O1B OR5 O2B CONECT O1B 1 PB CONECT OR5 2 PB CR5 CONECT CR5 4 OR5 CR4 H5R1 H5R2 CONECT CR4 4 CR5 OR4 CR3 HR4 CONECT OR4 2 CR4 CR1 CONECT CR3 4 CR4 OR3 CR2 HR3 CONECT OR3 2 CR3 HOR3 CONECT CR2 4 CR3 OR2 CR1 HR2 CONECT OR2 2 CR2 HOR2 CONECT CR1 4 OR4 CR2 OR1 HR1 CONECT OR1 2 CR1 HOR1 CONECT O2A 2 PA HOA2 CONECT O2B 2 PB HOB2 CONECT O1A 1 PA CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H'4 1 C4' CONECT H'3 1 C3' CONECT HO'3 1 O3' CONECT H'2 1 C2' CONECT HO'2 1 O2' CONECT H'1 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HX1 1 CX CONECT HX2 1 CX CONECT H5R1 1 CR5 CONECT H5R2 1 CR5 CONECT HR4 1 CR4 CONECT HR3 1 CR3 CONECT HOR3 1 OR3 CONECT HR2 1 CR2 CONECT HOR2 1 OR2 CONECT HR1 1 CR1 CONECT HOR1 1 OR1 CONECT HOA2 1 O2A CONECT HOB2 1 O2B END HET ADV 61 HETSYN ADV AMPCPR; {[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYD HETSYN 2 ADV RO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHO HETSYN 3 ADV NIC ACID MONO-(3,4,5-TRIHYDROXY-TETRAHYDRO-FURAN-2-YLME HETSYN 4 ADV THYL) ESTER HETNAM ADV ALPHA-BETA METHYLENE ADP-RIBOSE FORMUL ADV C16 H25 N5 O13 P2 RESIDUE ADW 42 CONECT WB 4 O1B O2B O3B O3A CONECT O1B 1 WB CONECT O2B 2 WB HOB2 CONECT O3B 2 WB HOB3 CONECT WA 4 O1A O2A O3A O5' CONECT O1A 1 WA CONECT O2A 2 WA HOA2 CONECT O3A 2 WB WA CONECT O5' 2 WA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADW 42 HETNAM ADW ADENOSINE-5'-DITUNGSTATE FORMUL ADW C10 H15 N5 O10 W2 RESIDUE ADX 41 CONECT SB 4 O1B O2B O3B O3A CONECT O1B 1 SB CONECT O2B 1 SB CONECT O3B 2 SB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 SB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADX 41 HETNAM ADX ADENOSINE-5'-PHOSPHOSULFATE FORMUL ADX C10 H14 N5 O10 P1 S1 RESIDUE ADY 30 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 3 C4' O3' C2' CONECT O3' 1 C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADY 30 HETNAM ADY 3'-OXO-ADENOSINE FORMUL ADY C10 H11 N5 O4 RESIDUE ADZ 18 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1' 4 N9 H1'1 H1'2 H1'3 CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' END HET ADZ 18 HETNAM ADZ 9-METHYL-9H-PURIN-6-AMINE FORMUL ADZ C6 H7 N5 RESIDUE AE1 38 CONECT O1 2 C3 HO1 CONECT C3 3 O1 O2 C2 CONECT O2 1 C3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N P H1 CONECT N 3 C1 HN1 HN2 CONECT P 4 C1 O1P O2P C8 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT C8 4 P C6 H81 H82 CONECT C6 4 C8 C7 C5 H6 CONECT C7 3 C6 O4 O3 CONECT O4 1 C7 CONECT O3 2 C7 HO3 CONECT C5 4 C6 C16 H51 H52 CONECT C16 4 C5 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H183 H181 H182 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H1P 1 O1P CONECT H81 1 C8 CONECT H82 1 C8 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H183 1 C18 CONECT H181 1 C18 CONECT H182 1 C18 END HET AE1 38 HETNAM AE1 2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANY HETNAM 2 AE1 L]METHYL}-4-METHYLPENTANOIC ACID FORMUL AE1 C10 H20 N1 O6 P1 RESIDUE AE2 51 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AE2 51 HETNAM AE2 AETIOCHOLANOLONE FORMUL AE2 C19 H30 O2 RESIDUE AE3 23 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 O2 H2C1 H2C2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 O3 H4C1 H4C2 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H5C1 H5C2 CONECT C6 4 C5 O4 H6C1 H6C2 CONECT O4 2 C6 H4 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 O4 END HET AE3 23 HETNAM AE3 2-(2-ETHOXYETHOXY)ETHANOL FORMUL AE3 C6 H14 O3 RESIDUE AE4 44 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C3 4 C2 O4 H3C1 H3C2 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H5C1 H5C2 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8C1 H8C2 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT C11 4 O10 C12 H111 H112 CONECT O10 2 C9 C11 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 H19 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 O19 END HET AE4 44 HETNAM AE4 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL FORMUL AE4 C12 H26 O6 RESIDUE AEA 21 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C3 C2 H11 CONECT C3 4 C1 S1 H31 H32 CONECT C2 3 C1 N2 O3 CONECT N2 3 C2 HN21 HN22 CONECT S1 2 C3 C4 CONECT C4 4 S1 C5 H41 H42 CONECT O1 1 C5 CONECT C5 3 C4 O1 O2 CONECT O3 1 C2 CONECT O2 2 C5 HO21 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO21 1 O2 END HET AEA 21 HETNAM AEA (2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETIC ACID FORMUL AEA C5 H10 N2 O3 S1 RESIDUE AEB 91 CONECT C1 3 C2 C6 O74 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT C11 4 C4 C12 H5 H6 CONECT C12 4 C11 C15 O16 H7 CONECT C15 3 C12 O17 N18 CONECT O16 2 C12 H8 CONECT O17 1 C15 CONECT N18 3 C15 C19 H9 CONECT C19 4 N18 C20 C29 H10 CONECT C20 4 C19 C21 C22 H11 CONECT C21 4 C20 C23 H12 H13 CONECT C22 4 C20 H14 H15 H16 CONECT C23 4 C21 H17 H18 H19 CONECT C29 3 C19 O31 N32 CONECT O31 1 C29 CONECT N32 3 C29 C33 C36 CONECT C33 4 N32 C34 C37 H20 CONECT C34 4 C33 C35 C43 H21 CONECT C35 4 C34 C36 H22 H23 CONECT C36 4 N32 C35 C55 H24 CONECT C37 4 C33 C39 H25 H26 CONECT C39 4 C37 C42 O49 H27 CONECT C42 4 C39 C43 H28 H29 CONECT C43 4 C34 C42 H30 H31 CONECT O49 2 C39 S51 CONECT S51 4 O49 O52 O53 O54 CONECT O52 1 S51 CONECT O53 2 S51 H32 CONECT O54 1 S51 CONECT C55 3 C36 O56 N57 CONECT O56 1 C55 CONECT N57 3 C55 C58 H33 CONECT C58 4 N57 C59 H34 H35 CONECT C59 4 C58 C62 H36 H37 CONECT C62 4 C59 C65 H38 H39 CONECT C65 4 C62 N68 H40 H41 CONECT N68 3 C65 C71 H42 CONECT C71 3 N68 N72 N73 CONECT N72 3 C71 H43 H44 CONECT N73 2 C71 H45 CONECT O74 2 C1 H47 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 O16 CONECT H9 1 N18 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C35 CONECT H23 1 C35 CONECT H24 1 C36 CONECT H25 1 C37 CONECT H26 1 C37 CONECT H27 1 C39 CONECT H28 1 C42 CONECT H29 1 C42 CONECT H30 1 C43 CONECT H31 1 C43 CONECT H32 1 O53 CONECT H33 1 N57 CONECT H34 1 C58 CONECT H35 1 C58 CONECT H36 1 C59 CONECT H37 1 C59 CONECT H38 1 C62 CONECT H39 1 C62 CONECT H40 1 C65 CONECT H41 1 C65 CONECT H42 1 N68 CONECT H43 1 N72 CONECT H44 1 N72 CONECT H45 1 N73 CONECT H47 1 O74 END HET AEB 91 HETNAM AEB AERUGINOSIN 98-B FORMUL AEB C29 H46 N6 O9 S1 RESIDUE AEE 65 CONECT CAQ 4 CAO NBG HAQ1 HAQ2 CONECT CAO 4 CAQ NBF HAO1 HAO2 CONECT NBF 3 CAO CAN CAP CONECT CAN 4 NBF CAA HAN1 HAN2 CONECT CAA 4 CAN HAA1 HAA2 HAA3 CONECT CAP 4 NBF CAR HAP1 HAP2 CONECT CAR 4 CAP NBG HAR1 HAR2 CONECT NBG 3 CAQ CAR CAS CONECT CAS 4 NBG CAX HAS1 HAS2 CONECT CAX 3 CAS CAI CAJ CONECT CAI 3 CAX CAK HAI CONECT CAK 3 CAI CAY HAK CONECT CAJ 3 CAX CAL HAJ CONECT CAL 3 CAJ CAY HAL CONECT CAY 3 CAK CAL CBA CONECT CBA 3 CAY NAW CAM CONECT NAW 3 CBA C4 HAW CONECT CAM 3 CBA C5 HAM CONECT C5 3 CAM C4 C6 CONECT C4 3 NAW C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAV CONECT NAV 3 C6 CBE HAV CONECT CBE 4 NAV CAB CAZ HBE CONECT CAB 4 CBE HAB1 HAB2 HAB3 CONECT CAZ 3 CBE CAG CAH CONECT CAG 3 CAZ CAD HAG CONECT CAD 3 CAG CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAH HAE CONECT CAH 3 CAZ CAE HAH CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAW 1 NAW CONECT HAM 1 CAM CONECT H2 1 C2 CONECT HAV 1 NAV CONECT HBE 1 CBE CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAH 1 CAH END HET AEE 65 HETNAM AEE 6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-P HETNAM 2 AEE HENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE FORMUL AEE C27 H32 N6 RESIDUE AEI 32 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB CD CONECT CD 4 OG1 OE1 CE2 HD CONECT OE1 2 CD HE1 CONECT CE2 4 CD CZ HE22 HE23 CONECT CZ 4 CE2 NH1 CH2 HZ CONECT NH1 3 CZ HH11 HH12 CONECT CH2 3 CZ OT1 OT2 CONECT OT1 1 CH2 CONECT OT2 2 CH2 HOT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD 1 CD CONECT HE1 1 OE1 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HZ 1 CZ CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HOT 1 OT2 END HET AEI 32 HETNAM AEI THREONINE-ASPARTIC ESTER FORMUL AEI C8 H16 N2 O6 RESIDUE AEJ 66 CONECT O42 2 C39 H42 CONECT C39 3 O42 C37 C40 CONECT C37 3 C39 C35 H37 CONECT C35 3 C37 C34 H35 CONECT C34 3 C35 C33 C24 CONECT C33 3 C34 C40 C30 CONECT C40 3 C39 C33 H40 CONECT C24 4 C34 N26 C19 H24 CONECT N26 3 C24 C44 C27 CONECT C44 3 N26 C45 C53 CONECT C45 3 C44 C47 H45 CONECT C47 3 C45 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C53 H51 CONECT C53 3 C44 C51 H53 CONECT C27 4 N26 C30 H271 H272 CONECT C30 4 C33 C27 H301 H302 CONECT C19 3 C24 C20 C17 CONECT C20 3 C19 C22 H20 CONECT C22 3 C20 C14 H22 CONECT C14 3 C22 C15 N7 CONECT C15 3 C14 C17 H15 CONECT C17 3 C19 C15 H17 CONECT N7 3 C14 C8 C4 CONECT C8 4 N7 C11 H81 H82 CONECT C11 4 C8 N1 H111 H112 CONECT N1 3 C11 C2 C64 CONECT C2 4 N1 C4 C55 H2 CONECT C4 4 N7 C2 H41 H42A CONECT C55 4 C2 C58 H551 H552 CONECT C58 4 C55 C61 H581 H582 CONECT C61 4 C58 C64 H611 H612 CONECT C64 4 N1 C61 H641 H642 CONECT H42 1 O42 CONECT H37 1 C37 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H24 1 C24 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H641 1 C64 CONECT H642 1 C64 END HET AEJ 66 HETSYN AEJ 1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PH HETSYN 2 AEJ ENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL HETNAM AEJ (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL HETNAM 2 AEJ ]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL FORMUL AEJ C29 H33 N3 O1 RESIDUE AEM 10 CONECT C1 3 N1 C2 HA CONECT N1 2 C1 H1 CONECT C2 4 C1 N2 H2C1 H2C2 CONECT N2 3 C2 H2N1 H2N2 CONECT HA 1 C1 CONECT H1 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET AEM 10 HETNAM AEM 2-AMINOETHANIMIDIC ACID FORMUL AEM C2 H6 N2 RESIDUE AEN 37 CONECT C1 3 C2 C9 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 N6' CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C1' 4 C2' H1'1 H1'2 H1'3 CONECT C2' 3 C1' O2' N3' CONECT O2' 1 C2' CONECT N3' 3 C2' C4' HN'3 CONECT C4' 4 N3' C5' H4'1 H4'2 CONECT C5' 4 C4' N6' H5'1 H5'2 CONECT N6' 3 C5 C5' HN'6 CONECT S 4 C1 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT HN'3 1 N3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HN'6 1 N6' CONECT HOS3 1 O3S END HET AEN 37 HETNAM AEN 5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE FORMUL AEN C14 H16 N2 O4 S1 RESIDUE AEP 29 CONECT N 3 C1 HN1 HN2 CONECT C1 4 N C2 P H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HO2 CONECT P 4 C1 C4 O1P O2P CONECT C4 4 P C6 H41 H42 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 C4 C5 C7 H6 CONECT C7 3 C6 O3 O4 CONECT O3 1 C7 CONECT O4 2 C7 HO4 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT HOP2 1 O2P END HET AEP 29 HETNAM AEP 3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-MET HETNAM 2 AEP HYL-PROPIONIC ACID FORMUL AEP C7 H14 N1 O6 P1 RESIDUE AES 23 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 S C6 CONECT S 4 C1 F O1S O2S CONECT F 1 S CONECT O1S 1 S CONECT O2S 1 S CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 N8 H81 H82 CONECT N8 3 C8 HN81 HN82 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET AES 23 HETSYN AES AEBSF HETNAM AES 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE FORMUL AES C8 H10 F1 N1 O2 S1 RESIDUE AET 57 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CM6 C10 CONECT CM6 4 N6 HM61 HM62 HM63 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 3 N6 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C12 HN1 CONECT C12 4 N11 C13 C14 H12 CONECT C13 3 C12 ODA ODB CONECT ODA 1 C13 CONECT ODB 2 C13 H13 CONECT C14 4 C12 O14 C15 H14 CONECT O14 2 C14 HO4 CONECT C15 4 C14 H151 H152 H153 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H2 1 C2 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H13 1 ODB CONECT H14 1 C14 CONECT HO4 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET AET 57 HETSYN AET N-(NEBULARIN-6-YL-METHYLCARBAMOYL)-L-THREONINE-5'-MONOP HETSYN 2 AET HOSPHATE HETNAM AET N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL]THR HETNAM 2 AET EONINE-5'-MONOPHOSPHATE FORMUL AET C16 H23 N6 O11 P1 RESIDUE AF 25 CONECT N 3 C2 HN1 HN2 CONECT C2 3 N C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C4B C9A CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 C9 CONECT C9 4 C8A C9A H91 H92 CONECT C9A 3 C4A C9 C1 CONECT C1 3 C2 C9A H1 CONECT HN1 1 N CONECT HN2 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H1 1 C1 END HET AF 25 HETNAM AF 2-AMINOFLUORENE FORMUL AF C13 H11 N1 RESIDUE AF1 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT N4 3 C4 C1H HN4 CONECT C1H 4 N4 C2H C6H H1H CONECT C2H 4 C1H C3H O2H H2H CONECT C3H 4 C2H C4H O3H H3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 3 C4H C6H C7H CONECT C6H 3 C1H C5H H6H CONECT C7H 4 C5H O7H H7H1 H7H2 CONECT O2H 2 C2H HO2' CONECT O3H 2 C3H HO3' CONECT O4H 2 C4H HO4' CONECT O7H 2 C7H HO7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H6H 1 C6H CONECT H7H1 1 C7H CONECT H7H2 1 C7H CONECT HO2' 1 O2H CONECT HO3' 1 O3H CONECT HO4' 1 O4H CONECT HO7 1 O7H END HET AF1 45 HETNAM AF1 4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX-5, HETNAM 2 AF1 6-ENYL)AMINO)FRUCTOSE FORMUL AF1 C13 H23 N1 O8 RESIDUE AF3 4 CONECT AL 3 F1 F2 F3 CONECT F1 1 AL CONECT F2 1 AL CONECT F3 1 AL END HET AF3 4 HETNAM AF3 ALUMINUM FLUORIDE FORMUL AF3 Al1 F3 RESIDUE AF4 61 CONECT C1 4 C2 H30 H32 H31 CONECT C2 4 C1 C3 N4 H33 CONECT C3 4 C2 H34 H35 H36 CONECT N4 3 C2 C5 H37 CONECT C5 4 N4 N6 C7 H5 CONECT N6 3 C5 H38 H39 CONECT C7 3 C5 C10 C8 CONECT C10 3 C7 C11 H42 CONECT C11 3 C10 C12 H43 CONECT C8 3 C7 C9 H40 CONECT C9 3 C8 C12 H41 CONECT C12 3 C11 C9 C13 CONECT C13 3 C12 C15 C14 CONECT C15 3 C13 O16 H45 CONECT O16 2 C15 C17 CONECT C14 3 C13 C17 H44 CONECT C17 3 O16 C14 C18 CONECT C18 3 C17 C21 C19 CONECT C21 3 C18 C22 H48 CONECT C22 3 C21 C23 H49 CONECT C19 3 C18 C20 H46 CONECT C20 3 C19 C23 H47 CONECT C23 3 C22 C20 C24 CONECT C24 4 C23 N25 N26 H24 CONECT N25 3 C24 H50 H51 CONECT N26 3 C24 C27 H52 CONECT C27 4 N26 C29 C28 H53 CONECT C29 4 C27 H57 H59 H58 CONECT C28 4 C27 H54 H55 H56 CONECT H30 1 C1 CONECT H32 1 C1 CONECT H31 1 C1 CONECT H33 1 C2 CONECT H34 1 C3 CONECT H35 1 C3 CONECT H36 1 C3 CONECT H37 1 N4 CONECT H5 1 C5 CONECT H38 1 N6 CONECT H39 1 N6 CONECT H42 1 C10 CONECT H43 1 C11 CONECT H40 1 C8 CONECT H41 1 C9 CONECT H45 1 C15 CONECT H44 1 C14 CONECT H48 1 C21 CONECT H49 1 C22 CONECT H46 1 C19 CONECT H47 1 C20 CONECT H24 1 C24 CONECT H50 1 N25 CONECT H51 1 N25 CONECT H52 1 N26 CONECT H53 1 C27 CONECT H57 1 C29 CONECT H59 1 C29 CONECT H58 1 C29 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C28 END HET AF4 61 HETNAM AF4 2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN FORMUL AF4 C24 H32 N4 O1 RESIDUE AFA 39 CONECT N 3 CA C1 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AFA 39 HETNAM AFA N-[7-METHYL-OCT-2,4-DIENOYL]ASPARAGINE FORMUL AFA C13 H20 N2 O4 RESIDUE AFB 44 CONECT OC7 2 C7 HO7 CONECT C7 4 OC7 C8 C6 HC7 CONECT C8 4 C7 C9 H81 H82 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C9 C4 H5 CONECT C9 4 C8 C5 C10 H9 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 O16 H15 CONECT C16 4 C15 H161 H162 H163 CONECT O16 2 C15 C1 CONECT C1 3 O16 OC1 C2 CONECT OC1 1 C1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 4 C5 C3 OC4 HC4 CONECT OC4 2 C4 HO4 CONECT HO7 1 OC7 CONECT HC7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H21 1 C2 CONECT H31 1 C3 CONECT HC4 1 C4 CONECT HO4 1 OC4 END HET AFB 44 HETSYN AFB BREFELDIN A HETNAM AFB 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-M HETNAM 2 AFB ETHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE FORMUL AFB C16 H24 O4 RESIDUE AFC 48 CONECT N 3 CA H HN1 CONECT CA 4 N CB CG HA CONECT CB 4 CA CD HB2 HB3 CONECT C 3 O CG HC1 CONECT O 1 C CONECT CD 4 CB CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CI HF1 HF2 CONECT CI 4 CF CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CK CM HL1 HL2 CONECT CM 4 CL CN2 CN1 HM CONECT CN2 4 CM HN21 HN22 HN23 CONECT CN1 4 CM CO1 HN11 HN12 CONECT CO1 4 CN1 HO11 HO12 HO13 CONECT CG 4 CA C HG1 HG2 CONECT H 1 N CONECT HA 1 CA CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HM 1 CM CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 CONECT HN11 1 CN1 CONECT HN12 1 CN1 CONECT HO11 1 CO1 CONECT HO12 1 CO1 CONECT HO13 1 CO1 CONECT HC1 1 C CONECT HN1 1 N END HET AFC 48 HETNAM AFC (3R,12R)-3-AMINO-12-METHYLTETRADECANAL FORMUL AFC C15 H31 N1 O1 RESIDUE AFF 30 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 C40 HN2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 4 C10 C13 HD HU CONECT C10 3 C1 C9 C11 CONECT C11 3 C4 C10 C12 CONECT C12 3 C5 C11 C13 CONECT C13 3 C8 C9 C12 CONECT C40 3 N2 O40 C31 CONECT O40 1 C40 CONECT C31 4 C40 H33 H31 H32 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HD 1 C9 CONECT HU 1 C9 CONECT H33 1 C31 CONECT H31 1 C31 CONECT H32 1 C31 END HET AFF 30 HETNAM AFF 2-ACETYLAMINOFLUORENE-3-YL FORMUL AFF C15 H13 N1 O1 RESIDUE AFG 60 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 N29 CONECT C31 3 C32 C36 H31 CONECT C32 3 C31 C33 N29 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C37 CONECT C35 3 C34 C36 C39 CONECT C36 3 C31 C35 H36 CONECT C37 4 C34 C38 H371 H372 CONECT C38 3 C37 C39 C40 CONECT C39 3 C35 C38 C43 CONECT C40 3 C38 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C39 C42 H43 CONECT N29 3 C8 C32 H29 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H29 1 N29 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET AFG 60 HETNAM AFG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-AMINOFLUORENE FORMUL AFG C23 H23 N6 O7 P1 RESIDUE AFH 66 CONECT N9 3 C8 C4 C1D CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1D 4 N9 C2D O4D H1D CONECT C2D 4 C1D O2' C3D H2D CONECT O2' 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3A CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' F H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' C7' O6' H6' CONECT C7' 4 C6' O7' H7'1 H7'2 CONECT F 1 C2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT O7' 2 C7' HO7' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2' CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3A 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HO7' 1 O7' END HET AFH 66 HETSYN AFH [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETSYN 2 AFH ETRAHYDROFURAN-2-YL]METHYL (2S,3R,4S,5S,6R)-6-[(1S)-1,2 HETSYN 3 AFH -DIHYDROXYETHYL]-3-FLUORO-4,5-DIHYDROXYTETRAHYDRO-2H-PY HETSYN 4 AFH RAN-2-YL DIHYDROGEN DIPHOSPHATE HETNAM AFH ADENOSINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO HEPTOSE FORMUL AFH C17 H26 F1 N5 O15 P2 RESIDUE AFI 45 CONECT O1 1 C1 CONECT O2 2 C4 H2 CONECT C1 3 O1 C2 C9 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 O6 CONECT C4 3 O2 C3 C10 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 HA CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT O6 2 C3 H6 CONECT C11 4 C12 C16 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C2 C11 C15 CONECT CL 1 C20 CONECT C17 3 C13 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 CL C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H2 1 O2 CONECT H5 1 C5 CONECT HA 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET AFI 45 HETNAM AFI 2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2 HETNAM 2 AFI H)-NAPHTHALENONE FORMUL AFI C22 H19 Cl1 O3 RESIDUE AFL 23 CONECT C1 4 C2 O1L O5 H1 CONECT C2 4 C1 C3 O2 HA CONECT C3 4 C2 C4 O3 HB CONECT C4 4 C3 C5 O4 HC CONECT C5 4 C4 C6 O5 HD CONECT C6 4 C5 HA1 HB2 HC3 CONECT O2 2 C2 H2 CONECT O3 2 C3 H3 CONECT O4 2 C4 H4 CONECT O1L 2 C1 HE CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HA 1 C2 CONECT HB 1 C3 CONECT HC 1 C4 CONECT HD 1 C5 CONECT HA1 1 C6 CONECT HB2 1 C6 CONECT HC3 1 C6 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 O4 CONECT HE 1 O1L END HET AFL 23 HETNAM AFL ALPHA-L-FUCOSE FORMUL AFL C6 H12 O5 RESIDUE AFN 38 CONECT C8A 4 C9 O7 H8A2 H8A CONECT C9 4 C8A O9 C9A H9 CONECT O9 2 C9 HO9 CONECT C9A 4 C9 C9B C6A H9A CONECT C9B 3 C9A C5A C10 CONECT O7 2 C8A C6A CONECT C6A 4 C9A O7 O6A H6A CONECT O6A 2 C6A C5A CONECT C5A 3 C9B O6A C5B CONECT C5B 3 C5A C4B H5B CONECT C4B 3 C5B O4 C4A CONECT O4 2 C4B CM CONECT CM 4 O4 HM1 HM2 HM3 CONECT C4A 3 C4B C10 C3A CONECT C10 3 C9B C4A O10 CONECT O10 2 C10 C11 CONECT C11 3 O10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C11 C3A C1 CONECT C3A 3 C4A C12 C3 CONECT C3 4 C3A C2A H31 H32 CONECT C2A 4 C3 C1 H2A1 H2A2 CONECT C1 3 C12 C2A O1 CONECT O1 1 C1 CONECT H8A2 1 C8A CONECT H8A 1 C8A CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H9A 1 C9A CONECT H6A 1 C6A CONECT H5B 1 C5B CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A END HET AFN 38 HETNAM AFN 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1 FORMUL AFN C17 H14 O7 RESIDUE AFP 34 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P6 CONECT P6 4 O6 O4P O5P O6P CONECT O4P 1 P6 CONECT O5P 2 P6 HOP5 CONECT O6P 2 P6 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET AFP 34 HETNAM AFP ALPHA FRUCTOSE 1,6-DIPHOSPHATE FORMUL AFP C6 H14 O12 P2 RESIDUE AFZ 39 CONECT N1 3 C2 H24 H25 CONECT C2 3 N1 N3 C4 CONECT N3 2 C2 H27 CONECT C4 3 C2 C7 C5 CONECT C7 3 C4 C8 H30 CONECT C8 3 C7 C9 H31 CONECT C5 3 C4 C6 H28 CONECT C6 3 C5 C9 H29 CONECT C9 3 C8 C6 C10 CONECT C10 3 C9 C13 O11 CONECT C13 3 C10 C14 H33 CONECT O11 2 C10 C12 CONECT C12 3 O11 C14 H32 CONECT C14 3 C13 C12 C15 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H34 CONECT C17 3 C16 C20 H35 CONECT C20 3 C17 C21 C19 CONECT C21 3 C20 N22 N23 CONECT N22 3 C21 H39 H38 CONECT N23 2 C21 H41 CONECT C19 3 C20 C18 H37 CONECT C18 3 C15 C19 H36 CONECT H24 1 N1 CONECT H25 1 N1 CONECT H27 1 N3 CONECT H30 1 C7 CONECT H31 1 C8 CONECT H28 1 C5 CONECT H29 1 C6 CONECT H33 1 C13 CONECT H32 1 C12 CONECT H34 1 C16 CONECT H35 1 C17 CONECT H39 1 N22 CONECT H38 1 N22 CONECT H41 1 N23 CONECT H37 1 C19 CONECT H36 1 C18 END HET AFZ 39 HETNAM AFZ 2,4-BIS(4-AMIDINOPHENYL)FURAN FORMUL AFZ C18 H16 N4 O1 RESIDUE AG 1 END HET AG 1 HETNAM AG SILVER ION FORMUL AG Ag1 1+ RESIDUE AG2 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET AG2 23 HETSYN AG2 (4-AMINOBUTYL)GUANIDINE HETNAM AG2 AGMATINE FORMUL AG2 C5 H14 N4 RESIDUE AG3 34 CONECT N 3 CA C7 HN CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HNH2 CONECT C7 4 N C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HNH2 1 NH2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET AG3 34 HETSYN AG3 N1-aminopropylagmatine HETNAM AG3 1-{4-[(3-aminopropyl)amino]butyl}guanidine FORMUL AG3 C8 H21 N5 RESIDUE AG7 84 CONECT C01 3 C02 O03 C57 CONECT C02 4 C01 C04 H2 H3 CONECT O03 1 C01 CONECT C04 4 C02 C05 C47 H27 CONECT C05 4 C04 C06 H28 H29 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H30 CONECT C08 3 C07 C09 H31 CONECT C09 3 C08 C10 F1 CONECT C10 3 C09 C11 H33 CONECT C11 3 C06 C10 H34 CONECT N12 3 C13 C47 H49 CONECT C13 4 N12 C14 C19 H91 CONECT C14 4 C13 C15 H35 H36 CONECT C15 4 C14 C16 C84 H94 CONECT C16 3 C15 N17 O18 CONECT N17 3 C16 C83 H39 CONECT O18 1 C16 CONECT C19 4 C13 C20 H191 H192 CONECT C20 4 C19 C21 H41 H42 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 C50 CONECT O23 1 C21 CONECT C47 3 C04 N12 O48 CONECT O48 1 C47 CONECT C50 4 O22 C53 H51 H52 CONECT C53 4 C50 H53 H54 H56 CONECT C57 4 C01 N58 C78 H77 CONECT N58 3 C57 C59 H61 CONECT C59 3 N58 O60 C1 CONECT O60 1 C59 CONECT C78 4 C57 C81 C82 H79 CONECT C81 4 C78 H82 H84 H85 CONECT F1 1 C09 CONECT C82 4 C78 H86 H87 H88 CONECT C83 4 N17 C84 H89 H90 CONECT C84 4 C15 C83 H92 H93 CONECT C1 3 C59 C2 N5 CONECT C2 3 C1 C3 H8 CONECT C3 3 C2 O4 C4 CONECT O4 2 C3 N5 CONECT N5 2 C1 O4 CONECT C4 4 C3 H5 H6 H7 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H27 1 C04 CONECT H28 1 C05 CONECT H29 1 C05 CONECT H30 1 C07 CONECT H31 1 C08 CONECT H33 1 C10 CONECT H34 1 C11 CONECT H49 1 N12 CONECT H91 1 C13 CONECT H35 1 C14 CONECT H36 1 C14 CONECT H94 1 C15 CONECT H39 1 N17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H41 1 C20 CONECT H42 1 C20 CONECT H51 1 C50 CONECT H52 1 C50 CONECT H53 1 C53 CONECT H54 1 C53 CONECT H56 1 C53 CONECT H77 1 C57 CONECT H61 1 N58 CONECT H79 1 C78 CONECT H82 1 C81 CONECT H84 1 C81 CONECT H85 1 C81 CONECT H86 1 C82 CONECT H87 1 C82 CONECT H88 1 C82 CONECT H89 1 C83 CONECT H90 1 C83 CONECT H92 1 C84 CONECT H93 1 C84 CONECT H8 1 C2 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C4 END HET AG7 84 HETNAM AG7 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE- HETNAM 2 AG7 3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRRO HETNAM 3 AG7 LIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER FORMUL AG7 C31 H41 F1 N4 O7 RESIDUE AGA 66 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O5 H31 H32 CONECT P1 4 O3 O4 O5 O6 CONECT O3 1 P1 CONECT O4 1 P1 CONECT O5 2 C3 P1 CONECT O6 2 P1 C4 CONECT C4 4 O6 C5 H41 H42 CONECT C5 4 C4 C6 O9 H5 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C7 CONECT C7 3 O7 O8 C8 CONECT O8 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT O9 2 C5 C12 CONECT C12 3 O9 O10 C13 CONECT O10 1 C12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AGA 66 HETSYN AGA PHOSPHATIDYL GLYCEROL HETNAM AGA (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 AGA ORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE FORMUL AGA C19 H36 O10 P1 1- RESIDUE AGB 52 CONECT C1 4 C2 C3 C4 H1 CONECT C2 4 C1 C6 H21 H22 CONECT C3 4 C1 C10 H31 H32 CONECT C4 4 C1 C7 H41 H42 CONECT C5 4 C6 C7 H51 H52 CONECT C6 4 C2 C5 C8 H6 CONECT C7 4 C4 C5 C9 H7 CONECT C8 4 C6 C10 H81 H82 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C3 C8 C9 N2 CONECT N1 3 C12 C11 HN1 CONECT C12 3 N1 N2 O1 CONECT N2 3 C10 C12 HN2 CONECT O1 1 C12 CONECT C11 4 N1 C14 H111 H112 CONECT C13 3 C14 C18 H13 CONECT C14 3 C11 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N3 CONECT C18 3 C13 C17 H18 CONECT N3 3 C17 C19 HN3 CONECT N4 2 C19 HN4 CONECT C19 3 N3 N4 N5 CONECT N5 3 C19 HN51 HN52 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET AGB 52 HETNAM AGB N-(1-ADAMANTYL)-N'-(4-GUANIDINOBENZYL)UREA FORMUL AGB C19 H27 N5 O1 RESIDUE AGC 24 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET AGC 24 HETNAM AGC ALPHA-D-GLUCOSE FORMUL AGC C6 H12 O6 RESIDUE AGF 57 CONECT C1 3 O1 O1A N2 CONECT O1 1 C1 CONECT O1A 2 C1 CB1 CONECT CB1 4 O1A CG1 HB11 HB12 CONECT CG1 3 CB1 CDB CDL CONECT CDB 3 CG1 CEB HD11 CONECT CDL 3 CG1 CEL HD12 CONECT CEB 3 CDB CZ1 HE11 CONECT CEL 3 CDL CZ1 HE12 CONECT CZ1 3 CEB CEL HZ1 CONECT C2 3 O2 CA2 N3 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT N2 3 C1 CA2 HN2 CONECT CA3 4 N3 P3 HA31 HA32 CONECT N3 3 C2 CA3 HN3 CONECT P3 4 CA3 O1P O2P O3P CONECT O1P 1 P3 CONECT O2P 2 P3 HOP2 CONECT O3P 2 P3 CA4 CONECT CA4 4 O3P C4 CB4 HA4 CONECT C4 3 CA4 O41 O42 CONECT O41 1 C4 CONECT O42 2 C4 HO4 CONECT CB4 4 CA4 CG4 HB41 HB42 CONECT CG4 3 CB4 CDE CDO CONECT CDE 3 CG4 CEE HD41 CONECT CDO 3 CG4 CEO HD42 CONECT CEE 3 CDE CZ4 HE41 CONECT CEO 3 CDO CZ4 HE42 CONECT CZ4 3 CEE CEO HZ4 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD11 1 CDB CONECT HD12 1 CDL CONECT HE11 1 CEB CONECT HE12 1 CEL CONECT HZ1 1 CZ1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN2 1 N2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN3 1 N3 CONECT HOP2 1 O2P CONECT HA4 1 CA4 CONECT HO4 1 O42 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HD41 1 CDE CONECT HD42 1 CDO CONECT HE41 1 CEE CONECT HE42 1 CEO CONECT HZ4 1 CZ4 END HET AGF 57 HETNAM AGF O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)ME HETNAM 2 AGF THYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE FORMUL AGF C21 H25 N2 O8 P1 RESIDUE AGG 66 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 S1 H41 H42 CONECT S1 4 C4 O1 O2 N CONECT O1 1 S1 CONECT O2 1 S1 CONECT N 3 S1 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ C11 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C11 4 OH C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C19 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C18 H18 CONECT C18 4 N18 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HXT 1 OXT CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET AGG 66 HETSYN AGG N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE HETNAM AGG TIROFIBAN FORMUL AGG C22 H36 N2 O5 S1 RESIDUE AGH 159 CONECT C1 4 C2 O1A H11 H12 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H5 CONECT C4 4 C3 C5 O4 H6 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT O3 2 C3 HO3 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C6 C8 H71 H72 CONECT O4 2 C4 HO4 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H1A CONECT O6A 2 C1A C5M CONECT C5M 4 O6A C6A C4A H5M CONECT C6A 4 C5M O5A H6A1 H6A2 CONECT O5A 2 C6A H5A CONECT C4A 4 C5M O4A C3A H4A CONECT O4A 2 C4A H1 CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A H3 CONECT C2A 4 C1A C3A O2A H2A CONECT O2A 2 C2A H4 CONECT N2 3 C2 CAA HN2 CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 4 CAY HAZ1 HAZ2 HAZ3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO4 1 O4 CONECT H1A 1 C1A CONECT H5M 1 C5M CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H5A 1 O5A CONECT H4A 1 C4A CONECT H1 1 O4A CONECT H3A 1 C3A CONECT H3 1 O3A CONECT H2A 1 C2A CONECT H4 1 O2A CONECT HN2 1 N2 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ END HET AGH 159 HETNAM AGH N-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYRANOSYLOXY)METHYL]-2 HETNAM 2 AGH ,3-DIHYDROXYHEPTADECYL}HEXACOSANAMIDE FORMUL AGH C50 H99 N1 O9 RESIDUE AGL 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT N4 3 C4 HN41 HN42 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET AGL 24 HETNAM AGL 4,6-DIDEOXY-4-AMINO-ALPHA-D-GLUCOSE FORMUL AGL C6 H13 N1 O4 RESIDUE AGM 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE2 NE1 HD CONECT CE2 4 CD HE21 HE22 HE23 CONECT NE1 3 CD CZ HE1 CONECT CZ 3 NE1 NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 CD CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HE1 1 NE1 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET AGM 30 HETNAM AGM 4-METHYL-ARGININE FORMUL AGM C7 H17 N4 O2 1+ RESIDUE AGN 65 CONECT PG 4 O1G O2G O3G N3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT N3B 3 PG PB HNB3 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5B CONECT C5B 4 O5' C4B H5'2 H5'1 CONECT C4B 4 C5B O4' C3B H4B CONECT O4' 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B C' CONECT C2B 4 C3B C1B H2'1 H2'2 CONECT C1B 4 O4' C2B N9 H1' CONECT C' 3 O3' O1' C1' CONECT O1' 1 C' CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' CM' HN2' CONECT CM' 4 N2' HM'1 HM'2 HM'3 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HNB3 1 N3B CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'2 1 C5B CONECT H5'1 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H1' 1 C1B CONECT HN2' 1 N2' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AGN 65 HETNAM AGN PHOSPHOAMINOPHOSPHONIC ACID 3'-O-(N-METHYLANTHRANILOYL- HETNAM 2 AGN 2'-DEOXYGUANYLATE ESTER FORMUL AGN C18 H24 N7 O13 P3 RESIDUE AGP 32 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET AGP 32 HETNAM AGP 2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE FORMUL AGP C6 H16 N1 O8 P1 RESIDUE AGS 47 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 2 PG HSG CONECT O2G 2 PG HOG2 CONECT O3G 1 PG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HSG 1 S1G CONECT HOG2 1 O2G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AGS 47 HETSYN AGS ATP GAMMA-S HETNAM AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER FORMUL AGS C10 H16 N5 O12 P3 S1 RESIDUE AGT 35 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA SG HB HB2 CONECT SG 2 CB CZ CONECT CZ 4 SG NH2 NE HZ CONECT NH2 3 CZ HH21 HH22 CONECT NE 3 CZ CD HE CONECT CD 4 NE CG HDC1 HDC2 CONECT CG 4 CD CK HGC1 HGC2 CONECT CK 4 CG CJ HKC1 HKC2 CONECT CJ 4 CK NB HJC1 HJC2 CONECT NB 3 CJ HBN1 HBN2 CONECT OXT 2 C HOT CONECT HA 1 CA CONECT HOT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HZ 1 CZ CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HE 1 NE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HKC1 1 CK CONECT HKC2 1 CK CONECT HJC1 1 CJ CONECT HJC2 1 CJ CONECT HBN1 1 NB CONECT HBN2 1 NB CONECT HB2 1 CB END HET AGT 35 HETNAM AGT S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE FORMUL AGT C8 H20 N4 O2 S1 RESIDUE AGU 11 CONECT C 3 N1 N2 N3 CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT N3 3 C N4 HN3 CONECT N4 3 N3 HN41 HN42 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET AGU 11 HETNAM AGU AMINOGUANIDINE FORMUL AGU C1 H6 N4 RESIDUE AH0 36 CONECT C1 4 C2 O5 O6 H1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C1 C6 CONECT CA 4 O3 CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET AH0 36 HETNAM AH0 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT- HETNAM 2 AH0 3-YLOXY)-PROPIONIC ACID FORMUL AH0 C11 H17 N1 O7 RESIDUE AH1 74 CONECT N01 3 C02 C07 C08 CONECT C02 3 N01 N03 O15 CONECT N03 3 C02 C04 C16 CONECT C04 4 N03 C05 C23 H04 CONECT C05 4 C04 C06 O31 H05 CONECT C06 4 C05 C07 O32 H06 CONECT C07 4 N01 C06 C33 H07 CONECT C08 4 N01 C09 H081 H082 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT O15 1 C02 CONECT C16 4 N03 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C04 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 3 O24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C05 HO1 CONECT O32 2 C06 HO2 CONECT C33 4 C07 O34 H331 H332 CONECT O34 2 C33 C35 CONECT C35 3 O34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HO1 1 O31 CONECT HO2 1 O32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET AH1 74 HETSYN AH1 (4R,5S, 6S, 7R)-1,3-DIBENZYL-4,7-BIS(PHENOXYMETHYL)-5,6 HETSYN 2 AH1 -DIHYDROXY-1,3 DIAZEPAN-2-ONE HETNAM AH1 AHA001 FORMUL AH1 C33 H34 N2 O5 RESIDUE AHA 22 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N H61 H62 CONECT N 3 C6 HN1 HN2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 END HET AHA 22 HETNAM AHA 6-AMINO HEXANOIC ACID FORMUL AHA C6 H13 N1 O2 RESIDUE AHB 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HXT 1 OXT END HET AHB 18 HETNAM AHB BETA-HYDROXYASPARAGINE FORMUL AHB C4 H8 N2 O4 RESIDUE AHC 23 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 NH CONECT NH 3 CZ HNH1 HNH2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO2 1 OT2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HNH1 1 NH CONECT HNH2 1 NH END HET AHC 23 HETNAM AHC 4-AMINOHYDROCINNAMIC ACID FORMUL AHC C9 H11 N1 O2 RESIDUE AHD 23 CONECT C2 4 C3 C7 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT C7 4 C2 C8 H71 H72 CONECT C8 4 C7 P9 P14 O13 CONECT O12 1 P9 CONECT P9 4 C8 O12 O10 O11 CONECT O10 1 P9 CONECT O11 1 P9 CONECT P14 4 C8 O15 O16 O17 CONECT O15 1 P14 CONECT O16 1 P14 CONECT O17 1 P14 CONECT O13 2 C8 H13 CONECT N4 3 C3 HN41 HN42 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 O13 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET AHD 23 HETSYN AHD ALENDRONATE, FOSAMAX (TM) HETNAM AHD 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE FORMUL AHD C4 H9 N1 O7 P2 4- RESIDUE AHE 41 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CD2 4 SG2 OE2 HD21 HD22 CONECT OE2 2 CD2 HE2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE2 1 OE2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 O31 CONECT H11 1 O11 END HET AHE 41 HETSYN AHE S-HYDROXYMETHYL GLUTATHIONE HETNAM AHE 2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSU HETNAM 2 AHE LFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID FORMUL AHE C11 H19 N3 O7 S1 RESIDUE AHF 87 CONECT N01 3 S02 C07 C08 CONECT S02 4 N01 N03 O15 O40 CONECT N03 3 S02 C04 C23 CONECT C04 4 N03 C05 C41 H04 CONECT C05 4 C04 C06 O30 H05 CONECT C06 4 C05 C07 O31 H06 CONECT C07 4 N01 C06 C32 H07 CONECT C08 4 N01 C09 H082 H081 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C46 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT O15 1 S02 CONECT O16 2 C17 C41 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N03 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C05 HO3 CONECT O31 2 C06 HO1 CONECT C32 4 C07 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 1 S02 CONECT C41 4 C04 O16 H411 H412 CONECT C42 4 C27 O43 O44 H42 CONECT O43 2 C42 C45 CONECT O44 2 C42 HO4 CONECT C45 4 O43 H451 H452 H453 CONECT C46 4 C12 O47 H461 H462 CONECT O47 2 C46 HO7 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H082 1 C08 CONECT H081 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO3 1 O30 CONECT HO1 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT HO4 1 O44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT HO7 1 O47 END HET AHF 87 HETNAM AHF 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHY HETNAM 2 AHF L-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2 HETNAM 3 AHF ,7]THIADIAZEPANE-4,5-DIOL FORMUL AHF C35 H40 N2 O9 S1 RESIDUE AHG 33 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 O5 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET AHG 33 HETNAM AHG 2,5-ANHYDROGLUCITOL-1,6-BIPHOSPHATE FORMUL AHG C6 H14 O11 P2 RESIDUE AHH 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C1 HCA1 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT O1 2 C1 HO11 CONECT O2 1 C2 CONECT CD 4 CG CE HCD1 HCD2 CONECT CE 4 CD HCE1 HCE2 HCE3 CONECT C1 4 CA O1 C2 HC11 CONECT C2 3 O2 C1 O3 CONECT O3 2 C2 HO31 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA1 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HO11 1 O1 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCE3 1 CE CONECT HC11 1 C1 CONECT HO31 1 O3 END HET AHH 26 HETNAM AHH AMINO-HYDROXYHEPTANOIC ACID FORMUL AHH C7 H15 N1 O3 RESIDUE AHI 22 CONECT N10 3 C09 H101 H102 CONECT C09 3 N10 NP1 N08 CONECT NP1 2 C09 O16 CONECT N08 3 C09 C07 H08 CONECT C07 4 N08 C06 H071 H072 CONECT C06 4 C07 C03 H061 H062 CONECT C03 4 C06 N02 H031 H032 CONECT N02 4 C03 H021 H022 H023 CONECT O16 2 NP1 H16 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H08 1 N08 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H021 1 N02 CONECT H022 1 N02 CONECT H023 1 N02 CONECT H16 1 O16 END HET AHI 22 HETSYN AHI DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE HETNAM AHI 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}PROPAN-1-AMINIU HETNAM 2 AHI M FORMUL AHI C4 H13 N4 O1 1+ RESIDUE AHL 28 CONECT N1 3 CA HN11 HN12 CONECT CA 4 N1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HNH2 CONECT C 3 CA O1 N2 CONECT O1 1 C CONECT N2 3 C O2 HN2 CONECT O2 2 N2 HO2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HNH2 1 NH2 CONECT HN2 1 N2 CONECT HO2 1 O2 END HET AHL 28 HETSYN AHL L-ARGININE HYDROXAMATE HETNAM AHL N-HYDROXY-L-ARGININAMIDE FORMUL AHL C6 H15 N5 O2 RESIDUE AHM 33 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 O5 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET AHM 33 HETNAM AHM 2,5-ANHYDROMANNITOL-1,6-DIPHOSPHATE FORMUL AHM C6 H14 O11 P2 RESIDUE AHN 22 CONECT C 3 O CT N CONECT O 1 C CONECT CT 4 C HT1 HT2 HT3 CONECT N 3 C CA HN CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT HT1 1 CT CONECT HT2 1 CT CONECT HT3 1 CT CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET AHN 22 HETSYN AHN N-ACETYLHISTAMINE HETNAM AHN N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE FORMUL AHN C7 H11 N3 O1 RESIDUE AHO 27 CONECT C1 3 C2 O1 OXT CONECT C2 4 C1 C3 N1 HC21 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 N2 HC51 HC52 CONECT C6 3 C7 N2 O3 CONECT C7 4 C6 HC71 HC72 HC73 CONECT N1 3 C2 HN11 HN12 CONECT N2 3 C5 C6 O2 CONECT O1 1 C1 CONECT O2 2 N2 HO21 CONECT O3 1 C6 CONECT OXT 2 C1 HXT CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO21 1 O2 CONECT HXT 1 OXT END HET AHO 27 HETSYN AHO 5-(ACETYL-HYDROXY-AMINO)-2-AMINO-PENTANOIC ACID HETNAM AHO N-ACETYL-N-HYDROXY-L-ORNITHINE FORMUL AHO C7 H14 N2 O4 RESIDUE AHP 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CZ HE2 HE3 CONECT CZ 4 CE HZ1 HZ2 HZ3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HZ3 1 CZ END HET AHP 25 HETNAM AHP 2-AMINO-HEPTANOIC ACID FORMUL AHP C7 H15 N1 O2 RESIDUE AHR 20 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HC CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' O1' H1' CONECT O1' 2 C1' HA CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT HA 1 O1' END HET AHR 20 HETNAM AHR ALPHA-L-ARABINOFURANOSE FORMUL AHR C5 H10 O5 RESIDUE AHS 50 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH N1 HM1 HM2 CONECT N1 3 CM CB2 C CONECT CB2 4 N1 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT C 3 N1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HXT 1 OXT END HET AHS 50 HETNAM AHS (3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL-CARBAMI HETNAM 2 AHS C ACID FORMUL AHS C15 H30 N2 O3 RESIDUE AHT 33 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA C1 HC1 HC2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C1 4 C C2 H11 H12 CONECT C2 4 C1 O2 N2 HC22 CONECT O2 2 C2 HO2 CONECT N2 3 C2 HN21 HN22 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT H11 1 C1 CONECT H12 1 C1 CONECT HC22 1 C2 CONECT HO2 1 O2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AHT 33 HETNAM AHT 4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL FORMUL AHT C11 H18 N2 O2 RESIDUE AHU 31 CONECT C4' 4 C7' O5' C3' H4' CONECT C7' 4 C4' O7' H7'1 H7'2 CONECT O7' 2 C7' HO'7 CONECT O5' 2 C4' C6' CONECT C6' 4 O5' C1' H6'1 H6'2 CONECT C1' 4 C6' C2' N1 H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 I CONECT I 1 C5 CONECT H4' 1 C4' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HO'7 1 O7' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H6 1 C6 CONECT HN3 1 N3 END HET AHU 31 HETNAM AHU 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(5-IODOURACIL-1-YL)-D-AB HETNAM 2 AHU ABINO-HEXITOL FORMUL AHU C10 H13 I1 N2 O5 RESIDUE AHX 50 CONECT N10 3 CA HN11 HN12 CONECT CA 4 N10 CB C9 HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C9 3 CA O9 N8 CONECT O9 1 C9 CONECT N8 3 C9 O3A HN8 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 N8 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN11 1 N10 CONECT HN12 1 N10 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HN8 1 N8 CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AHX 50 HETNAM AHX SERYL-HYDROXAMATE-ADENOSINE MONOPHOSPHATE FORMUL AHX C13 H20 N7 O9 P1 RESIDUE AHY 35 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 H8C1 H8C2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 4 C7 C5 H6C1 H6C2 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 4 C4 N3 C2 H3 CONECT N3 3 C3 H3N1 H3N2 CONECT C2 4 C3 OH2 C1 H2 CONECT OH2 2 C2 H2O CONECT C1 3 C2 O OXT CONECT O 1 C1 CONECT OXT 2 C1 HXT CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 C3 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT HXT 1 OXT CONECT H2O 1 OH2 CONECT H2 1 C2 END HET AHY 35 HETNAM AHY (2S,3R)-3-AMINO-2-HYDROXYDECANOIC ACID FORMUL AHY C10 H21 N1 O3 RESIDUE AHZ 57 CONECT O2' 2 C2' H1 CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3 CONECT C1' 4 C2' N9 O4' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN61 HN62 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O2A O1A O3A CONECT O2A 1 PA CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PB C7T CONECT C7T 4 O3B C6T H7T1 H7T2 CONECT C6T 4 C7T C5T H6T1 H6T2 CONECT C5T 3 C6T S1T C4T CONECT S1T 2 C5T C2T CONECT C2T 3 S1T C1R N3T CONECT C1R 3 C2T O1R O2R CONECT O1R 1 C1R CONECT O2R 1 C1R CONECT N3T 2 C2T C4T CONECT C4T 3 C5T N3T C1M CONECT C1M 4 C4T H1M1 H1M2 H1M3 CONECT H1 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H7T1 1 C7T CONECT H7T2 1 C7T CONECT H6T1 1 C6T CONECT H6T2 1 C6T CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M END HET AHZ 57 HETNAM AHZ ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE- HETNAM 2 AHZ 2-CARBOXYLIC ACID FORMUL AHZ C17 H19 N6 O12 P2 S1 3- RESIDUE AI 122 CONECT C4 3 C5 N2 H4 CONECT C14 4 N4 C15 C22 H14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C11 4 C10 H111 H112 H113 CONECT C7 3 C6 C3 H7 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 C10 C13 N3 H9 CONECT C10 4 C11 C9 C12 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C9 O2 N4 CONECT N1 3 C8 C1 C2 CONECT N2 2 C4 C3 CONECT C3 3 C7 N2 C2 CONECT N3 3 C9 C1 HN3 CONECT O1 1 C1 CONECT C1 3 N1 N3 O1 CONECT C2 4 N1 C3 H21A H22A CONECT O2 1 C13 CONECT N4 3 C14 C13 HN4 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C14 O3 C23 H22 CONECT O3 2 C22 HO3 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 N5 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C26 C30 H311 H312 CONECT N5 3 C24 C32 HN5 CONECT C32 3 N5 O5 C33 CONECT O5 1 C32 CONECT C33 4 C32 C34 N6 H33 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT N6 3 C33 C37 HN6 CONECT C37 3 N6 O6 N7 CONECT O6 1 C37 CONECT N7 3 C37 C38 C39 CONECT C38 4 N7 H381 H382 H383 CONECT C39 4 N7 C40 H391 H392 CONECT C40 3 C39 C41 N8 CONECT C41 3 C40 C44 H41 CONECT N8 2 C40 C42 CONECT C42 3 N8 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C41 C43 H44 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT HN4 1 N4 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO3 1 O3 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN5 1 N5 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HN6 1 N6 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 END HET AI 122 HETNAM AI (2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL-3,4-DIHYDROXY HETNAM 2 AI -6-PHENYLHEXANE-2,5-DIYL]BIS[3-METHYL-2-({[METHYL(PYRID HETNAM 3 AI IN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE] FORMUL AI C44 H64 N8 O6 RESIDUE AI1 51 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C5' O1' N1' CONECT O1' 1 C7' CONECT N1' 3 C7' C1B HN'1 CONECT C1B 4 N1' C2B H1'1 H1'2 CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5' CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT HN'1 1 N1' CONECT H1'1 1 C1B CONECT H1'2 1 C1B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5' 1 C5B CONECT H6B 1 C6B CONECT H7' 1 C7B END HET AI1 51 HETSYN AI1 N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO HETSYN 2 AI1 -PYRAN-2-YLOXY)-BENZAMIDE; BMSC001; 3-BENZYLAMINOCARBON HETSYN 3 AI1 YLPHENYL-ALPHA-D-GALACTOSIDE; BAPG HETNAM AI1 N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE FORMUL AI1 C20 H23 N1 O7 RESIDUE AI2 23 CONECT O1 2 B2 C8 CONECT B2 4 O1 O9 O10 O3 CONECT O9 2 B2 H9 CONECT O10 2 B2 H10 CONECT O3 2 B2 C4 CONECT C4 4 O3 C11 O5 C8 CONECT C11 4 C4 H111 H112 H113 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 O12 C8 H7 CONECT O12 2 C7 H12 CONECT C8 4 O1 C4 C7 O13 CONECT O13 2 C8 H13 CONECT H9 1 O9 CONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H12 1 O12 CONECT H13 1 O13 END HET AI2 23 HETSYN AI2 (2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORA HETSYN 2 AI2 TE HETNAM AI2 3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2 HETNAM 2 AI2 ,6,6A-TETRAOL FORMUL AI2 C5 H10 B1 O7 1- RESIDUE AI3 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O49 CONECT C6 3 C1 C5 O45 CONECT C13 3 C3 N14 H13 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 C24 CONECT C16 3 C2 C15 C22 CONECT C22 4 C16 C23 H221 H222 CONECT C23 3 C22 C24 C32 CONECT C24 3 C15 C23 C29 CONECT C29 3 C24 C30 H29 CONECT C30 3 C29 C31 O40 CONECT C31 3 C30 C32 O38 CONECT C32 3 C23 C31 H32 CONECT O38 2 C31 C39 CONECT C39 4 O38 O40 H391 H392 CONECT O40 2 C30 C39 CONECT O45 2 C6 C47 CONECT C47 4 O45 H471 H472 H473 CONECT O49 2 C5 C51 CONECT C51 4 O49 H511 H512 H513 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET AI3 40 HETSYN AI3 AI-III-52 HETNAM AI3 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUIN HETNAM 2 AI3 OLIN-6-IUM FORMUL AI3 C19 H16 N1 O4 1+ RESIDUE AI7 37 CONECT C1 3 C11 C14 H1 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C14 H3 CONECT C4 4 C10 C12 H41 H42 CONECT C5 3 C14 O15 O17 CONECT C6 4 C8 C13 H61 H62 CONECT C7 3 C2 C11 H7 CONECT C8 4 C6 O16 H81 H82 CONECT C9 4 C10 H91 H92 H93 CONECT C10 4 C4 C9 H101 H102 CONECT C11 3 C1 C7 O16 CONECT C12 4 C4 C13 H121 H122 CONECT C13 4 C6 C12 H131 H132 CONECT C14 3 C1 C3 C5 CONECT O15 1 C5 CONECT O16 2 C8 C11 CONECT O17 2 C5 HO17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO17 1 O17 END HET AI7 37 HETSYN AI7 3-heptyloxybenzoate HETNAM AI7 3-(heptyloxy)benzoic acid FORMUL AI7 C14 H20 O3 RESIDUE AIA 41 CONECT C2 4 C5 C6 N1 H2 CONECT C3 4 C7 C8 N1 H3 CONECT C4 3 C9 N1 O10 CONECT C5 4 C2 C7 H51 H52 CONECT C6 2 C2 C11 CONECT C7 4 C3 C5 H71 H72 CONECT C8 4 C3 N12 H81 H82 CONECT C9 4 C4 C13 N14 H9 CONECT N1 3 C2 C3 C4 CONECT O10 1 C4 CONECT C11 2 C6 H11 CONECT N12 3 C8 H121 H122 CONECT C13 4 C9 C16 C17 H13 CONECT N14 3 C9 H141 H142 CONECT C16 4 C13 C18 H161 H162 CONECT C17 4 C13 C19 H171 H172 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C17 C18 H191 H192 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 C13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET AIA 41 HETNAM AIA (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-Y HETNAM 2 AIA L]-1-CYCLOPENTYL-2-OXOETHANAMINE FORMUL AIA C14 H23 N3 O1 RESIDUE AIB 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HO2 CONECT CB1 4 CA HB11 HB12 HB13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT H 1 N CONECT H2 1 N CONECT HO2 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 END HET AIB 16 HETNAM AIB ALPHA-AMINOISOBUTYRIC ACID FORMUL AIB C4 H9 N1 O2 RESIDUE AIC 43 CONECT C8 3 C7 C9 HC8 CONECT C5 3 C4 C7 C11 CONECT C6 4 C1 C12 C16 S1 CONECT N1 3 C3 C14 HN1 CONECT C2 3 C12 O1 O2 CONECT N3 3 C12 C13 C15 CONECT C4 4 C5 C3 N2 HC4 CONECT C1 4 C6 HC1 HC2 HC3 CONECT C3 3 N1 C4 O3 CONECT C7 3 C8 C5 HC7 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 HC01 CONECT C11 3 C5 C10 HC11 CONECT C12 4 C6 C2 N3 HC21 CONECT C13 4 N3 C14 S1 HC31 CONECT C14 4 N1 C13 C15 HC41 CONECT C15 3 N3 C14 O4 CONECT C16 4 C6 H161 H162 H163 CONECT N2 3 C4 HN21 HN22 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT O3 1 C3 CONECT O4 1 C15 CONECT S1 2 C6 C13 CONECT HC8 1 C8 CONECT HN1 1 N1 CONECT HC4 1 C4 CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC11 1 C11 CONECT HC21 1 C12 CONECT HC31 1 C13 CONECT HC41 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO2 1 O2 END HET AIC 43 HETSYN AIC AMPICILLIN; D(-)-ALPHA-AMINOBENZYLPENICILLIN; 6-[D(-)-A HETSYN 2 AIC LPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID HETNAM AIC (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3 HETNAM 2 AIC -DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CAR HETNAM 3 AIC BOXYLIC ACID FORMUL AIC C16 H19 N3 O4 S1 RESIDUE AIG 43 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N3 3 C3 HN31 HN32 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET AIG 43 HETNAM AIG 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5 HETNAM 2 AIG -DIOL FORMUL AIG C12 H25 N1 O5 RESIDUE AIH 65 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C34 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 C33 C34 H32 CONECT C33 4 C32 H331 H332 H333 CONECT C34 4 N28 C32 H341 H342 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET AIH 65 HETSYN AIH COMPOUND 15 HETNAM AIH (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ET HETNAM 2 AIH HOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOX HETNAM 3 AIH ATHIIN-6-OL FORMUL AIH C28 H31 N1 O4 S1 RESIDUE AIJ 62 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 C28 N29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT N29 3 C27 C30 C33 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N29 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET AIJ 62 HETSYN AIJ COMPOUND 18 HETNAM AIJ (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1- HETNAM 2 AIJ YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL FORMUL AIJ C27 H29 N1 O4 S1 RESIDUE AIK 72 CONECT C14 3 C10 C13 H14 CONECT C10 3 C14 N9 C11 CONECT N9 3 C10 C8 H9 CONECT C8 3 N9 C6 O8 CONECT C6 3 C8 C7 N5 CONECT C7 3 C6 C3 H7 CONECT C3 3 C7 N2 C4 CONECT N2 3 C3 C1 H2 CONECT C1 3 N2 O1 H1 CONECT O1 1 C1 CONECT C4 3 C3 N5 H4 CONECT N5 3 C6 C4 C5 CONECT C5 4 N5 H51 H52 H53 CONECT O8 1 C8 CONECT C11 3 C10 N12 H11 CONECT N12 3 C11 C12 C13 CONECT C12 4 N12 H121 H122 H123 CONECT C13 3 C14 N12 C15 CONECT C15 3 C13 O15 N16 CONECT O15 1 C15 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 N21 S18 CONECT N21 2 C17 C20 CONECT C20 3 N21 C25 C19 CONECT C25 3 C20 O25 N26 CONECT O25 1 C25 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C32 C31 CONECT C32 4 N30 H321 H322 H323 CONECT C31 4 N30 H311 H312 H313 CONECT C19 3 C20 C22 S18 CONECT C22 4 C19 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT S18 2 C17 C19 CONECT H14 1 C14 CONECT H9 1 N9 CONECT H7 1 C7 CONECT H2 1 N2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H16 1 N16 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET AIK 72 HETNAM AIK N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)-1 HETNAM 2 AIK -METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H-PYRR HETNAM 3 AIK OL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE-4-CARB HETNAM 4 AIK OXAMIDE FORMUL AIK C25 H34 N8 O4 S1 RESIDUE AIL 39 CONECT C1 4 N2 C5 H11 H12 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 C7 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C1 C4 C6 H5 CONECT C6 4 C5 N14 H61 H62 CONECT C7 3 C3 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C13 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 S12 H111 H112 CONECT S12 2 C11 C13 CONECT C13 4 N9 S12 H131 H132 CONECT N14 3 C6 C15 HN14 CONECT C15 3 N14 O16 C21 CONECT O16 1 C15 CONECT N17 2 C18 C21 CONECT C18 3 N17 S19 H18 CONECT S19 2 C18 C20 CONECT C20 3 S19 C21 H20 CONECT C21 3 C15 N17 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN14 1 N14 CONECT H18 1 C18 CONECT H20 1 C20 END HET AIL 39 HETNAM AIL N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN- HETNAM 2 AIL 3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE FORMUL AIL C13 H18 N4 O2 S2 RESIDUE AIM 27 CONECT C01 4 C02 C06 HC11 HC12 CONECT C02 4 C01 C03 N20 HC21 CONECT C03 4 C02 C04 HC31 HC32 CONECT C04 4 C03 C05 HC41 HC42 CONECT C05 3 C04 C06 C22 CONECT C06 4 C01 C05 HC61 HC62 CONECT N20 3 C02 HN11 HN12 CONECT C22 3 C05 N23 C26 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 N27 CONECT N25 2 C24 C26 CONECT C26 3 C22 N25 H261 CONECT N27 3 C24 HN21 HN22 CONECT HC11 1 C01 CONECT HC12 1 C01 CONECT HC21 1 C02 CONECT HC31 1 C03 CONECT HC32 1 C03 CONECT HC41 1 C04 CONECT HC42 1 C04 CONECT HC61 1 C06 CONECT HC62 1 C06 CONECT HN11 1 N20 CONECT HN12 1 N20 CONECT H261 1 C26 CONECT HN21 1 N27 CONECT HN22 1 N27 END HET AIM 27 HETNAM AIM 4-(4-AMINO-CYCLOHEXYLIDENE)-4H-IMIDAZOL-2-YLAMINE FORMUL AIM C9 H14 N4 RESIDUE AIN 21 CONECT O1 2 C7 HO1 CONECT C7 3 O1 O2 C3 CONECT O2 1 C7 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 O3 CONECT O3 2 C2 C8 CONECT C8 3 O3 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 H91 H92 H93 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AIN 21 HETSYN AIN ACETYLSALICYLIC ACID, ASPIRIN HETNAM AIN 2-(ACETYLOXY)BENZOIC ACID FORMUL AIN C9 H8 O4 RESIDUE AIP 87 CONECT C4 3 N8 N9 N10 CONECT C5 4 C6 N8 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 N1 H8 CONECT C9 3 C8 O1 H9 CONECT C10 3 C11 N1 O2 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C16 3 C17 N2 O3 CONECT C17 4 C16 C18 N6 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N3 H201 H202 CONECT C21 3 N3 N4 N5 CONECT C22 3 N6 N7 O4 CONECT C23 4 C24 C25 N7 H23 CONECT C24 3 C23 O5 O6 CONECT C25 4 C23 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT N1 3 C8 C10 HN1 CONECT N2 3 C11 C16 HN2 CONECT N3 3 C20 C21 HN3 CONECT N4 3 C21 HN41 HN42 CONECT N5 2 C21 HN5 CONECT N6 3 C17 C22 HN6 CONECT N7 3 C22 C23 HN7 CONECT N8 3 C4 C5 HN8 CONECT N9 3 C4 HN91 HN92 CONECT N10 2 C4 HN0 CONECT O1 1 C9 CONECT O2 1 C10 CONECT O3 1 C16 CONECT O4 1 C22 CONECT O5 1 C24 CONECT O6 2 C24 HO6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN0 1 N10 CONECT HO6 1 O6 END HET AIP 87 HETNAM AIP ANTIPAIN FORMUL AIP C27 H44 N10 O6 RESIDUE AIQ 32 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 S1 H91 H92 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN11 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 N4 CONECT N4 3 C6 HN41 HN42 CONECT S1 2 C9 C10 CONECT C10 3 S1 N5 N6 CONECT N5 2 C10 C11 CONECT N6 3 C10 C12 HN61 CONECT C11 3 N5 C12 H111 CONECT C12 3 N6 C11 H121 CONECT H11 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 CONECT H51 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN61 1 N6 CONECT H111 1 C11 CONECT H121 1 C12 END HET AIQ 32 HETNAM AIQ 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINA HETNAM 2 AIQ ZOLINE-4-ONE FORMUL AIQ C12 H12 N6 O1 S1 RESIDUE AIR 33 CONECT N1 3 C2 C5 C1' CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 HC4 CONECT C5 3 N1 C4 N6 CONECT N6 3 C5 HN61 HN62 CONECT C1' 4 N1 C2' O4' HC1' CONECT C2' 4 C1' C3' O2' HC2' CONECT C3' 4 C2' C4' O3' HC3' CONECT C4' 4 C3' O4' C5' HC4' CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO'2 CONECT O3' 2 C3' HO'3 CONECT C5' 4 C4' O5' HC51 HC52 CONECT O5' 2 C5' P CONECT P 4 O5' O6 O7 O8 CONECT O6 2 P HO6 CONECT O7 2 P HO7 CONECT O8 1 P CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC1' 1 C1' CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HO'2 1 O2' CONECT HO'3 1 O3' CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT HO6 1 O6 CONECT HO7 1 O7 END HET AIR 33 HETNAM AIR 5-AMINOIMIDAZOLE RIBONUCLEOTIDE FORMUL AIR C8 H14 N3 O7 P1 RESIDUE AIS 28 CONECT O2' 2 C2' H1 CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3 CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 N6 CONECT N6 3 C5 HN61 HN62 CONECT H1 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET AIS 28 HETNAM AIS 5-AMINOIMIDAZOLE RIBONUCLEOSIDE FORMUL AIS C8 H13 N3 O4 RESIDUE AIT 62 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 C28 N29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT N29 3 C27 C30 C33 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N29 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET AIT 62 HETSYN AIT COMPOUND 19 HETNAM AIT (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1- HETNAM 2 AIT YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL FORMUL AIT C27 H29 N1 O4 S1 RESIDUE AIU 65 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C34 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 C33 C34 H32 CONECT C33 4 C32 H331 H332 H333 CONECT C34 4 N28 C32 H341 H342 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET AIU 65 HETSYN AIU COMPOUND 16 HETNAM AIU (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ET HETNAM 2 AIU HOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOX HETNAM 3 AIU ATHIIN-6-OL FORMUL AIU C28 H31 N1 O4 S1 RESIDUE AIZ 61 CONECT C1 3 C2 C3 N4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 C8 CONECT N4 2 C1 N9 CONECT C5 3 C2 N9 C10 CONECT C6 3 C2 C11 H6 CONECT C7 3 C3 C12 H7 CONECT C8 3 C3 C13 H8 CONECT N9 3 N4 C5 HN9 CONECT C10 3 C5 C14 H10 CONECT C11 3 C6 C14 H11 CONECT C12 3 C7 C15 N16 CONECT C13 3 C8 C15 C17 CONECT C14 3 C10 C11 N18 CONECT C15 3 C12 C13 H15 CONECT N16 3 C12 C19 H16 CONECT C17 3 C13 O20 O35 CONECT N18 3 C14 C21 H18 CONECT C19 3 N16 C22 O23 CONECT O20 2 C17 H20 CONECT C21 3 N18 C24 C25 CONECT C22 4 C19 C26 H221 H222 CONECT O23 1 C19 CONECT C24 3 C21 C27 CL28 CONECT C25 3 C21 C29 H25 CONECT C26 4 C22 C30 H261 H262 CONECT C27 3 C24 C31 H27 CONECT CL28 1 C24 CONECT C29 3 C25 C31 H29 CONECT C30 4 C26 N32 H301 H302 CONECT C31 3 C27 C29 H31 CONECT N32 3 C30 C33 C34 CONECT C33 4 N32 H331 H332 H333 CONECT C34 4 N32 H341 H342 H343 CONECT O35 1 C17 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H18 1 N18 CONECT H20 1 O20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET AIZ 61 HETNAM AIZ 3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4-(DI HETNAM 2 AIZ METHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID FORMUL AIZ C26 H26 Cl1 N5 O3 RESIDUE AJ3 19 CONECT S5 2 C6B HS5 CONECT C6B 3 S5 C7 H6B CONECT C7 3 C6B C8B H7 CONECT C8B 4 C7 S9 H8B1 H8B2 CONECT S9 3 C8B C10 O13 CONECT C10 4 S9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 H121 H122 CONECT O13 1 S9 CONECT HS5 1 S5 CONECT H6B 1 C6B CONECT H7 1 C7 CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET AJ3 19 HETNAM AJ3 3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL FORMUL AJ3 C6 H10 O1 S2 RESIDUE AJA 65 CONECT O27 1 C16 CONECT C16 3 O27 O26 C10 CONECT O26 2 C16 HO26 CONECT C10 3 C16 C9 C11 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 C13 H8 CONECT C7 3 C8 C6 C2 CONECT C6 3 C7 O15 C5 CONECT O15 2 C6 HO15 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C19 C3 CONECT C19 4 C4 C25 C20 C24 CONECT C25 4 C19 H251 H252 H253 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C28 H231 H232 CONECT C28 4 C23 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT C24 4 C19 H241 H242 H243 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 O1 CONECT O1 2 C2 C14 CONECT C14 4 O1 C18 C17 C13 CONECT C18 4 C14 H181 H182 H183 CONECT C17 4 C14 H171 H172 H173 CONECT C13 4 C8 C14 C12 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C10 C12 H11 CONECT HO26 1 O26 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HO15 1 O15 CONECT H5 1 C5 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H3 1 C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 END HET AJA 65 HETSYN AJA AJULEMIC ACID; CT-3; IP-751; 1',1'-DIMETHYLHEPTYL-DELTA HETSYN 2 AJA 8-TETRAHYDROCANNABINOL-11-OIC ACID HETNAM AJA (6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-HYDROXY-6,6-DIMETHY HETNAM 2 AJA L-6A,7,10,10A-TETRAHYDRO-6H-BENZO[C]CHROMENE-9-CARBOXYL HETNAM 3 AJA IC ACID FORMUL AJA C25 H36 O4 RESIDUE AJM 44 CONECT O1 2 C15 HO1 CONECT C15 4 O1 C5 C14 H15 CONECT C5 4 C15 C4 C6 C1 CONECT C4 4 C5 C3 H41 H42 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C11 3 C6 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C14 4 C15 C13 C3 H14 CONECT C13 4 C14 C16 C12 H13 CONECT C16 4 C13 C17 H161 H162 CONECT C3 4 C4 C14 N2 H3 CONECT N2 3 C3 C17 C2 CONECT C17 4 C16 N2 O2 H17 CONECT O2 2 C17 HO2 CONECT C2 4 N2 C12 C1 H2 CONECT C12 4 C13 C2 H121 H122 CONECT C1 4 C5 C2 N1 H1 CONECT N1 3 C11 C1 C18 CONECT C18 4 N1 H181 H182 H183 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 C3 CONECT H17 1 C17 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1 1 C1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET AJM 44 HETNAM AJM AJMALINE FORMUL AJM C18 H22 N2 O2 RESIDUE AKA 105 CONECT O15 1 C42 CONECT C42 3 O15 C40 C39 CONECT C40 4 C42 C38 H401 H402 CONECT C38 4 C40 C37 H381 H382 CONECT C39 4 C42 C41 O14 H39 CONECT C41 4 C39 H411 H412 H413 CONECT O14 2 C39 C37 CONECT C37 4 C38 O14 O13 H37 CONECT O13 2 C37 C35 CONECT C35 4 O13 C34 C33 H35 CONECT C34 4 C35 C36 O11 H34 CONECT C36 4 C34 H361 H362 H363 CONECT O11 2 C34 C31 CONECT C33 4 C35 O12 C32 H33 CONECT O12 2 C33 H12 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 O11 C32 O4' H31 CONECT O4' 2 C31 C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O5' 2 C5' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C3' C8' C7' CONECT C8' 4 N3' H8'1 H8'2 H8'3 CONECT C7' 4 N3' H7'1 H7'2 H7'3 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O5' C2' O7 H1' CONECT O7 2 C1' C7 CONECT C7 4 O7 C8 C20 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O9 C13 C10 CONECT O9 2 C9 HO9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C20 3 C7 C19 C6 CONECT C19 3 C20 C10 C11 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 C19 C18 H11 CONECT C18 3 C11 C17 C12 CONECT C17 3 C18 C6 C5 CONECT C6 3 C20 C17 O6 CONECT O6 2 C6 HO6 CONECT C12 3 C18 O3 C15 CONECT O3 1 C12 CONECT C15 3 C12 C1 C16 CONECT C1 3 C15 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C16 3 C15 C5 C4 CONECT C5 3 C17 C16 O5 CONECT O5 1 C5 CONECT C4 3 C3 C16 O4 CONECT O4 2 C4 HO4 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H37 1 C37 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H33 1 C33 CONECT H12 1 O12 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H3' 1 C3' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 END HET AKA 105 HETSYN AKA 10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL-5 HETSYN 2 AKA -OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2-YLOX HETSYN 3 AKA Y]-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8,11-TR HETSYN 4 AKA IHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE HETNAM AKA 10-DECARBOXYMETHYLACLACINOMYCIN A (DCMAA) FORMUL AKA C40 H51 N1 O13 RESIDUE AKB 15 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 N4 H21 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 H41 H42 H43 CONECT O3 1 C3 CONECT N4 3 C2 HN41 HN42 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET AKB 15 HETNAM AKB 2-AMINO-3-KETOBUTYRIC ACID FORMUL AKB C4 H7 N1 O3 RESIDUE AKC 85 CONECT O01 2 C02 C44 CONECT C02 3 O01 O03 NP4 CONECT O03 1 C02 CONECT NP4 3 C02 C05 HP4 CONECT C05 4 NP4 C06 C36 H05 CONECT C06 4 C05 O07 C08 H06 CONECT O07 2 C06 H07 CONECT C08 4 C06 C09 H081 H082 CONECT C09 4 C08 C10 C17 N29 CONECT C10 4 C09 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C09 O18 C35 CONECT O18 1 C17 CONECT C19 4 C20 C28 C35 H19 CONECT C20 4 C19 C22 O49 H20 CONECT C22 4 C20 C23 N50 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C23 C27 CONECT N29 3 C09 C30 H29 CONECT C30 3 N29 C35 H30 CONECT C35 3 C17 C19 C30 CONECT C36 4 C05 C37 H361 H362 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT C44 4 O01 C45 H441 H442 CONECT C45 4 C44 O46 H451 H452 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT O49 2 C20 C51 CONECT N50 3 C22 C51 H50 CONECT C51 3 O49 N50 O52 CONECT O52 1 C51 CONECT HP4 1 NP4 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 O07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H50 1 N50 END HET AKC 85 HETSYN AKC 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R, HETSYN 2 AKC 8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL- HETSYN 3 AKC 8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUT HETSYN 4 AKC AN-2-YLCARBAMATE HETNAM AKC 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3 HETNAM 2 AKC A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-B HETNAM 3 AKC ENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDR HETNAM 4 AKC OXYPROPYLCARBAMATE FORMUL AKC C36 H39 N3 O7 RESIDUE AKG 16 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O5 C3 CONECT O5 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 END HET AKG 16 HETNAM AKG 2-OXYGLUTARIC ACID FORMUL AKG C5 H6 O5 RESIDUE AKL 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD2 OD1 CONECT OD2 2 CG HD2 CONECT OD1 1 CG CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C CL1 HM1 HM2 CONECT CL1 1 CM CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HM1 1 CM CONECT HM2 1 CM END HET AKL 18 HETSYN AKL ASPARTIC ACID CHLOROMETHYL KETONE HETNAM AKL 3-AMINO-5-CHLORO-4-OXOPENTANOIC ACID FORMUL AKL C5 H8 Cl1 N1 O3 RESIDUE AKN 83 CONECT C1 4 O2 C3 O8 H1 CONECT O2 2 C1 C16 CONECT C3 4 C1 C4 O32 H3 CONECT C4 4 C3 C5 O33 H4 CONECT C5 4 C4 O6 C7 H5 CONECT O6 2 C5 HO6 CONECT C7 4 C5 O8 C9 H7 CONECT O8 2 C1 C7 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT C11 4 N12 C13 C19 H11 CONECT N12 3 C11 C35 HN12 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 N15 C16 H14 CONECT N15 3 C14 H151 H152 CONECT C16 4 O2 C14 C17 H16 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C11 C17 O20 H19 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 O29 H21 CONECT C22 4 C21 O23 C24 H22 CONECT O23 2 C22 HO23 CONECT C24 4 C22 N25 C26 H24 CONECT N25 3 C24 H251 H252 CONECT C26 4 C24 O27 C28 H26 CONECT O27 2 C26 HO27 CONECT C28 4 C26 O29 C30 H28 CONECT O29 2 C21 C28 CONECT C30 4 C28 O31 H301 H302 CONECT O31 2 C30 HO31 CONECT O32 2 C3 HO32 CONECT O33 2 C4 HO33 CONECT N34 3 C39 H341 H342 CONECT C35 3 N12 O36 C37 CONECT O36 1 C35 CONECT C37 4 C35 C38 O40 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 N34 C38 H391 H392 CONECT O40 2 C37 HO40 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H11 1 C11 CONECT HN12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO23 1 O23 CONECT H24 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H26 1 C26 CONECT HO27 1 O27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT HO33 1 O33 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HO40 1 O40 END HET AKN 83 HETSYN AKN AMIKACIN HETNAM AKN (2R)-4-AMINO-N-{(1R,2S,3S,4R,5S)-5-AMINO-2-[(3-AMINO-3- HETNAM 2 AKN DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-4-[(6-AMINO-6-DEOXY-A HETNAM 3 AKN LPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDRO HETNAM 4 AKN XYBUTANAMIDE FORMUL AKN C22 H43 N5 O13 RESIDUE AKP 122 CONECT C1 4 C2 C3 N7 H1 CONECT C2 4 C1 O1 C11 O15 CONECT O1 2 C2 HO1 CONECT C3 4 C1 C4 H31A H32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 H51 H52 CONECT N1 3 C6 C11 HN1 CONECT C6 4 N1 C7 C8 H6 CONECT C7 3 C6 O2 O3 CONECT O2 1 C7 CONECT C8 4 C6 C9 H81 H82 CONECT C9 3 C8 C10 C39 CONECT O3 2 C7 HO3 CONECT C10 3 C9 C38 H10 CONECT C11 3 C2 N1 O5 CONECT O5 1 C11 CONECT C12 3 N3 C37 H12 CONECT N3 2 C12 C13 CONECT C13 3 N3 C14 H13 CONECT C14 3 C13 C15 N2 CONECT C15 3 C14 O9 N4 CONECT O9 1 C15 CONECT N4 3 C15 C16 HN4 CONECT C16 4 N4 C17 C18 H16 CONECT C17 3 C16 O12 N5 CONECT O12 1 C17 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C18 C28 C29 H19 CONECT N5 3 C17 C20 HN5 CONECT C20 4 N5 C21 C22 H20 CONECT C21 3 C20 O13 N6 CONECT O13 1 C21 CONECT C22 4 C20 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 C30 H241 H242 CONECT N6 3 C21 C25 HN6 CONECT C25 4 N6 C26 C27 H25 CONECT C26 3 C25 O14 N7 CONECT O14 1 C26 CONECT C27 4 C25 C31 H271 H272 CONECT N7 3 C1 C26 HN7 CONECT C28 4 C19 H281 H282 H283 CONECT C29 4 C19 H291 H292 H293 CONECT C30 4 C24 H301 H302 H303 CONECT C31 4 C27 C32 C33 H31 CONECT C32 4 C31 C34 H321 H322 CONECT C33 4 C31 C35 H331 H332 CONECT C34 4 C32 C36 H341 H342 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C34 C35 H361 H362 CONECT C37 3 C12 N2 H37 CONECT N2 2 C14 C37 CONECT C39 3 C9 C41 H39 CONECT C38 3 C10 C40 H38 CONECT C40 3 C38 C41 O6 CONECT C41 3 C39 C40 H41 CONECT O6 2 C40 P1 CONECT P1 4 O6 O8 O10 O7 CONECT O8 1 P1 CONECT O10 2 P1 H2 CONECT O7 2 P1 HO7 CONECT O15 2 C2 H15 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN6 1 N6 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H2 1 O10 CONECT HO7 1 O7 CONECT H15 1 O15 END HET AKP 122 HETNAM AKP N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1- HETNAM 2 AKP CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHY HETNAM 3 AKP DROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE FORMUL AKP C41 H60 N7 O13 P1 RESIDUE AKR 9 CONECT CA 3 CB C HA1 CONECT CB 3 CA HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET AKR 9 HETNAM AKR ACRYLIC ACID FORMUL AKR C3 H4 O2 RESIDUE AKT 70 CONECT O12 1 C12 CONECT C12 3 O12 C15 C18 CONECT C15 3 C12 C1 C16 CONECT C1 3 C15 C2 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 C4 H4 CONECT C16 3 C15 C4 C5 CONECT C4 3 C3 C16 O4 CONECT O4 2 C4 HO4 CONECT C5 3 C16 O5 C17 CONECT O5 1 C5 CONECT C18 3 C12 C17 C11 CONECT C17 3 C5 C18 C6 CONECT C6 3 C17 O6 C20 CONECT O6 2 C6 HO6 CONECT C11 3 C18 C19 H11 CONECT C19 3 C11 C10 C20 CONECT C10 4 C19 C9 H101 H102 CONECT C20 3 C6 C19 C7 CONECT C7 4 C20 C8 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C10 C8 O9 C13 CONECT O9 2 C9 HO9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O7 2 C7 C1' CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' C8' C7' CONECT C8' 4 N3' H8'1 H8'2 H8'3 CONECT C7' 4 N3' H7'1 H7'2 H7'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' H1 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET AKT 70 HETSYN AKT 10-(4-DIMETHYLAMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN HETSYN 2 AKT -2-YLOXY)-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO HETSYN 3 AKT -NAPHTHACENE-5,12-DIONE HETNAM AKT 10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT) FORMUL AKT C28 H33 N1 O8 RESIDUE AKV 52 CONECT O20 1 C5 CONECT C5 3 O20 C17 C16 CONECT C17 3 C5 C6 C18 CONECT C6 3 C17 O21 C20 CONECT O21 2 C6 H21 CONECT C16 3 C5 C4 C21 CONECT C4 3 C16 O19 C3 CONECT O19 2 C4 H19 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C21 H1 CONECT C21 3 C16 C1 C12 CONECT C12 3 C21 O18 C18 CONECT O18 1 C12 CONECT C18 3 C17 C12 C11 CONECT C11 3 C18 C19 H11 CONECT C19 3 C11 C10 C20 CONECT C10 4 C19 C14 H101 H102 CONECT C14 3 C10 O16 O17 CONECT O16 2 C14 C15 CONECT C15 4 O16 H151 H152 H153 CONECT O17 1 C14 CONECT C20 3 C6 C19 C7 CONECT C7 4 C20 O22 C8 H7 CONECT O22 2 C7 H22 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O23 C13 H9 CONECT O23 2 C9 H23 CONECT C13 4 C9 C22 H131 H132 CONECT C22 4 C13 H221 H222 H223 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H7 1 C7 CONECT H22 1 O22 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H23 1 O23 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET AKV 52 HETSYN AKV DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME) HETNAM AKV {3-[(1R,3S)-1,3-DIHYDROXYPENTYL]-4,5,9,10-TETRAHYDROXY- HETNAM 2 AKV 2-ANTHRYL}ACETATE FORMUL AKV C22 H22 O8 RESIDUE AKY 111 CONECT O15 1 C42 CONECT C42 3 O15 C40 C39 CONECT C40 4 C42 C38 H401 H402 CONECT C38 4 C40 C37 H381 H382 CONECT C39 4 C42 C41 O14 H39 CONECT C41 4 C39 H411 H412 H413 CONECT O14 2 C39 C37 CONECT C37 4 C38 O14 O13 H37 CONECT O13 2 C37 C35 CONECT C35 4 O13 C34 C33 H35 CONECT C34 4 C35 C36 O11 H34 CONECT C36 4 C34 H361 H362 H363 CONECT O11 2 C34 C31 CONECT C33 4 C35 O12 C32 H33 CONECT O12 2 C33 H12 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 O11 C32 O18 H31 CONECT O7 2 C7 C45 CONECT C7 4 O7 C8 C20 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O9 C13 C10 CONECT O9 2 C9 HO9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C20 3 C7 C19 C6 CONECT C19 3 C20 C10 C11 CONECT C10 4 C9 C19 C43 H10 CONECT C11 3 C19 C18 H11 CONECT C18 3 C11 C17 C12 CONECT C17 3 C18 C6 C5 CONECT C6 3 C20 C17 O6 CONECT O6 2 C6 HO6 CONECT C12 3 C18 O3 C15 CONECT O3 1 C12 CONECT C15 3 C12 C1 C16 CONECT C1 3 C15 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C16 3 C15 C5 C4 CONECT C5 3 C17 C16 O5 CONECT O5 1 C5 CONECT C4 3 C3 C16 O4 CONECT O4 2 C4 HO4 CONECT O18 2 C31 C48 CONECT C45 4 O7 O19 C46 H45 CONECT C43 3 C10 O16 O17 CONECT O16 1 C43 CONECT O17 2 C43 C44 CONECT C44 4 O17 H441 H442 H443 CONECT O19 2 C45 C49 CONECT C47 4 N11 C46 C48 H47 CONECT N11 3 C47 C52 C51 CONECT C52 4 N11 H521 H522 H523 CONECT C51 4 N11 H511 H512 H513 CONECT C46 4 C45 C47 H461 H462 CONECT C48 4 O18 C47 C49 H48 CONECT C49 4 O19 C48 C50 H49 CONECT C50 4 C49 H501 H502 H503 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO9 1 O9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H12 1 O12 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H49 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET AKY 111 HETSYN AKY ACLACINOMYCIN Y HETNAM AKY METHYL (2S,4R)-2-ETHYL-2,5,7-TRIHYDROXY-6,11-DIOXO-4-{[ HETNAM 2 AKY 2,3,6-TRIDEOXY-4-O-{2,6-DIDEOXY-4-O-[(2S,6S)-6-METHYL-5 HETNAM 3 AKY -OXOTETRAHYDRO-2H-PYRAN-2-YL]-ALPHA-D-LYXO-HEXOPYRANOSY HETNAM 4 AKY L}-3-(DIMETHYLAMINO)-D-RIBO-HEXOPYRANOSYL]OXY}-1,2,3,4, HETNAM 5 AKY 6,11-HEXAHYDROTETRACENE-1-CARBOXYLATE FORMUL AKY C42 H53 N1 O15 RESIDUE AL 1 END HET AL 1 HETNAM AL ALUMINUM ION FORMUL AL Al1 3+ RESIDUE AL0 17 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA NG HB1 HB2 CONECT NG 3 CB OD1 ND2 CONECT OD1 2 NG HD1 CONECT ND2 2 NG OE CONECT OE 1 ND2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET AL0 17 HETSYN AL0 L-ALANOSINE HETNAM AL0 3-[HYDROXY(NITROSO)AMINO]-L-ALANINE FORMUL AL0 C3 H7 N3 O4 RESIDUE AL1 37 CONECT C3 3 S1 S2 C4 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 H101 H102 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O23 CONECT C22 3 C21 C17 H22 CONECT C24 4 O23 H241 H242 H243 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 N21 O1A O2A CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT S2 2 C3 C6 CONECT C6 3 S2 C5 S7 CONECT C5 3 C10 C6 C4 CONECT C4 3 C3 C5 H4 CONECT N8 3 C9 S7 C17 CONECT S7 4 C6 N8 O3B O4B CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT C17 3 C22 N8 C18 CONECT C18 3 C19 C17 H18 CONECT O23 2 C21 C24 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H18 1 C18 END HET AL1 37 HETSYN AL1 AL7182 HETNAM AL1 3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2- HETNAM 2 AL1 THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL1 C13 H14 N2 O5 S3 RESIDUE AL2 38 CONECT C3 3 S1 C4 S2 CONECT O5 2 C10 HO5 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 O5 C9 C5 H10 CONECT C11 3 C12 C16 N8 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O6 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT O6 2 C14 C17 CONECT C17 4 O6 H171 H172 H173 CONECT HO5 1 O5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET AL2 38 HETSYN AL2 AL5424 HETNAM AL2 3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2 HETNAM 2 AL2 -E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL2 C13 H14 N2 O6 S3 RESIDUE AL3 34 CONECT C3 3 S1 C4 S2 CONECT O5 2 C10 HO5 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 O5 C9 C5 H10 CONECT C11 4 C12 N8 H111 H112 CONECT C12 3 C11 C13 S16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 S16 H15 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT S16 2 C12 C15 CONECT HO5 1 O5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 END HET AL3 34 HETSYN AL3 AL5300 HETNAM AL3 3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2- HETNAM 2 AL3 E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL3 C11 H12 N2 O5 S4 RESIDUE AL4 41 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 N15 H10 CONECT C11 4 C12 N8 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT C14 4 O13 H141 H142 H143 CONECT C16 4 N15 C17 H161 H162 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT N15 3 C10 C16 HNF CONECT O13 2 C12 C14 CONECT C17 4 C16 H171 H172 H173 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT HNF 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET AL4 41 HETSYN AL4 AL4623 HETNAM AL4 (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIE HETNAM 2 AL4 NO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL4 C11 H19 N3 O5 S3 RESIDUE AL5 35 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C13 H161 H162 H163 CONECT O2A 1 S1 CONECT O1A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O2A O1A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 S7 HN8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 END HET AL5 35 HETSYN AL5 AL5917 HETNAM AL5 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZY HETNAM 2 AL5 LAMIDE) FORMUL AL5 C12 H14 N2 O4 S3 RESIDUE AL6 35 CONECT C3 3 S1 C4 S2 CONECT O5 2 C15 C17 CONECT C9 3 C10 N8 H9 CONECT C10 3 C9 C5 H10 CONECT C11 3 C12 C16 N8 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 O5 C14 C16 CONECT C16 3 C11 C15 H16 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT C17 4 O5 H171 H172 H173 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET AL6 35 HETSYN AL6 AL6528 HETNAM AL6 2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SU HETNAM 2 AL6 LFINAMIDE-1,1-DIOXIDE FORMUL AL6 C13 H12 N2 O5 S3 RESIDUE AL7 42 CONECT C3 3 S1 S2 C4 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 N15 H10 CONECT C16 4 N15 H161 H162 H163 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O23 CONECT C22 3 C21 C17 H22 CONECT C24 4 O23 H241 H242 H243 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 N21 O1A O2A CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT S2 2 C3 C6 CONECT C6 3 S2 C5 S7 CONECT C5 3 C10 C6 C4 CONECT C4 3 C3 C5 H4 CONECT N8 3 C9 S7 C17 CONECT S7 4 C6 N8 O3B O4B CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N15 3 C10 C16 HNF CONECT C17 3 C22 N8 C18 CONECT C18 3 C19 C17 H18 CONECT O23 2 C21 C24 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT HNF 1 N15 CONECT H18 1 C18 END HET AL7 42 HETSYN AL7 AL7099A HETNAM AL7 (S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-TH HETNAM 2 AL7 IENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL7 C14 H17 N3 O5 S3 RESIDUE AL8 42 CONECT C3 3 S1 S2 C4 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 N15 H10 CONECT C16 4 N15 H161 H162 H163 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O23 CONECT C22 3 C21 C17 H22 CONECT C24 4 O23 H241 H242 H243 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 N21 O1A O2A CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT S2 2 C3 C6 CONECT C6 3 S2 C5 S7 CONECT C5 3 C10 C6 C4 CONECT C4 3 C3 C5 H4 CONECT N8 3 C9 S7 C17 CONECT S7 4 C6 N8 O3B O4B CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N15 3 C10 C16 HNF CONECT C17 3 C22 N8 C18 CONECT C18 3 C19 C17 H18 CONECT O23 2 C21 C24 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT HNF 1 N15 CONECT H18 1 C18 END HET AL8 42 HETSYN AL8 AL7089A HETNAM AL8 (R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-TH HETNAM 2 AL8 IENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL8 C14 H17 N3 O5 S3 RESIDUE AL9 36 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O2A 1 S1 CONECT O1A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O2A O1A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 S7 HN8 CONECT O16 2 C13 C17 CONECT C17 4 O16 H171 H172 H173 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET AL9 36 HETSYN AL9 AL5927 HETNAM AL9 N-[(4-METHOXYPHENYL)METHYL]2,5-THIOPHENEDESULFONAMIDE FORMUL AL9 C12 H14 N2 O5 S3 RESIDUE ALA 13 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET ALA 13 HETNAM ALA ALANINE FORMUL ALA C3 H7 N1 O2 RESIDUE ALB 126 CONECT C1 3 C19 N3 O1 CONECT C2 3 C7 N1 O2 CONECT C3 3 C18 N4 O3 CONECT C4 3 C8 N2 O4 CONECT C5 3 C20 N5 O5 CONECT C6 4 C9 C21 N1 H6 CONECT C7 4 C2 C10 N2 H7 CONECT C8 4 C4 C11 N12 H8 CONECT C9 4 C6 C12 H92 H91 CONECT C10 4 C7 C13 H102 H101 CONECT C11 4 C8 C14 H112 H111 CONECT C12 4 C9 C15 H122 H121 CONECT C13 4 C10 C16 H132 H131 CONECT C14 4 C11 C17 H142 H141 CONECT C15 4 C12 N3 H152 H151 CONECT C16 4 C13 N4 H162 H161 CONECT C17 4 C14 N5 H172 H171 CONECT C18 4 C3 H183 H182 H181 CONECT C19 4 C1 H193 H192 H191 CONECT C20 4 C5 H203 H202 H201 CONECT C21 3 C6 N6 O9 CONECT C22 4 C23 C24 N6 H22 CONECT C23 4 C22 O10 H232 H231 CONECT C24 3 C22 N7 O11 CONECT C25 4 C26 C27 N7 H25 CONECT C26 3 C25 O12 O13 CONECT C27 4 C25 C31 O14 H27 CONECT C28 4 C29 C31 O18 H28 CONECT C29 4 C28 C30 O17 H29 CONECT C30 4 C29 S N9 H30 CONECT C31 4 C27 C28 S H31 CONECT C32 3 N8 N9 O15 CONECT C33 3 C35 N9 H33 CONECT C34 3 C35 N8 N11 CONECT C35 3 C33 C34 H35 CONECT C36 4 N8 H363 H362 H361 CONECT C37 3 N10 N11 O16 CONECT S 2 C30 C31 CONECT N1 3 C2 C6 H1 CONECT N2 3 C4 C7 H2 CONECT N3 3 C1 C15 O6 CONECT N4 3 C3 C16 O7 CONECT N5 3 C5 C17 O8 CONECT N6 3 C21 C22 H6N CONECT N7 3 C24 C25 H7N1 CONECT N8 3 C32 C34 C36 CONECT N9 3 C30 C32 C33 CONECT N10 3 C37 H1N3 H1N2 CONECT N11 2 C34 C37 CONECT N12 3 C8 H1N4 H1N5 CONECT O1 2 C1 FE CONECT O2 1 C2 CONECT O3 2 C3 FE CONECT O4 1 C4 CONECT O5 2 C5 FE CONECT O6 2 FE N3 CONECT O7 2 FE N4 CONECT O8 2 FE N5 CONECT O9 1 C21 CONECT O10 2 C23 H10 CONECT O11 1 C24 CONECT O12 2 C26 H12 CONECT O13 1 C26 CONECT O14 2 C27 H14 CONECT O15 1 C32 CONECT O16 1 C37 CONECT O17 2 C29 H17 CONECT O18 2 C28 H18 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H22 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H363 1 C36 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H6N 1 N6 CONECT H7N1 1 N7 CONECT H1N3 1 N10 CONECT H1N2 1 N10 CONECT H1N4 1 N12 CONECT H1N5 1 N12 CONECT H10 1 O10 CONECT H12 1 O12 CONECT H14 1 O14 CONECT H17 1 O17 CONECT H18 1 O18 END HET ALB 126 HETNAM ALB DELTA-2-ALBOMYCIN A1 FORMUL ALB C37 H57 Fe1 N12 O18 S1 RESIDUE ALC 29 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE2 CE1 HZ3 HZ2 CONECT CE1 4 CZ CD1 HE13 HE12 CONECT CD1 4 CG CE1 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ3 1 CZ CONECT HZ2 1 CZ CONECT HE13 1 CE1 CONECT HE12 1 CE1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET ALC 29 HETNAM ALC 2-AMINO-3-CYCLOHEXYL-PROPIONIC ACID FORMUL ALC C9 H17 N1 O2 RESIDUE ALD 77 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 N10 O31 CONECT N10 3 C9 C11 HNA CONECT C11 4 N10 C12 C30 H11 CONECT C12 3 C11 N13 O32 CONECT N13 3 C12 C14 HND CONECT C14 4 N13 C15 C24 H14 CONECT C15 3 C14 N16 O34 CONECT N16 3 C15 C17 HNG CONECT C17 4 N16 C18 C22 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT C22 4 C17 O33 H221 H222 CONECT C24 4 C14 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C30 4 C11 C31 H301 H302 CONECT C31 4 C30 C32 C33 H31 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 H331 H332 H333 CONECT O31 1 C9 CONECT O32 1 C12 CONECT O33 2 C22 HOX CONECT O34 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HNA 1 N10 CONECT H11 1 C11 CONECT HND 1 N13 CONECT H14 1 C14 CONECT HNG 1 N16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HOX 1 O33 END HET ALD 77 HETNAM ALD CARBOBENZYLOXYLEUCINYL-LEUCINYL-LEUCINAL FORMUL ALD C26 H43 N3 O5 RESIDUE ALE 26 CONECT C1 3 C2 C7 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 O2 CONECT C5 3 C4 C6 H5 CONECT C7 4 C1 O3 C8 H7 CONECT C6 3 C1 C5 H6 CONECT O1 2 C3 HO1 CONECT O2 2 C4 HO2 CONECT O3 2 C7 HO3 CONECT C8 4 C7 N1 H81 H82 CONECT N1 3 C8 C9 HN1 CONECT C9 4 N1 H91 H92 H93 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET ALE 26 HETSYN ALE ADR; ADRENALINE HETNAM ALE L-EPINEPHRINE FORMUL ALE C9 H13 N1 O3 RESIDUE ALF 5 CONECT AL 4 F1 F2 F3 F4 CONECT F1 1 AL CONECT F2 1 AL CONECT F3 1 AL CONECT F4 1 AL END HET ALF 5 HETNAM ALF TETRAFLUOROALUMINATE ION FORMUL ALF Al1 F4 1- RESIDUE ALG 20 CONECT C 3 O CA H1 CONECT O 1 C CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CD HB1 HB2 CONECT CD 4 CB NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT H1 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET ALG 20 HETNAM ALG GUANIDINOBUTYRYL GROUP FORMUL ALG C5 H11 N3 O1 RESIDUE ALH 37 CONECT OAO 2 CAN HAO CONECT CAN 3 OAO CAU CAF CONECT CAU 3 CAN CAT HAU CONECT CAT 3 CAU CAM HAT CONECT CAM 3 CAT CAE CAL CONECT CAE 3 CAM CAF HAE CONECT CAF 3 CAN CAE HAF CONECT CAL 3 CAM NAS CAK CONECT NAS 3 CAL CAR HAS CONECT CAR 3 NAS NAQ CAJ CONECT NAQ 2 CAR CAP CONECT CAJ 3 CAR NAI CAK CONECT NAI 2 CAJ CAH CONECT CAH 3 NAI CAP HAH CONECT CAP 3 NAQ CAH HAP CONECT CAK 3 CAL CAJ CAG CONECT CAG 4 CAK CAD HAG1 HAG2 CONECT CAD 4 CAG CAC HAD1 HAD2 CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC HAB1 HAB2 HAB3 CONECT HAO 1 OAO CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAS 1 NAS CONECT HAH 1 CAH CONECT HAP 1 CAP CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET ALH 37 HETSYN ALH ALOISINE A HETNAM ALH 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE FORMUL ALH C16 H17 N3 O1 RESIDUE ALI 26 CONECT C1 4 C2 C5 O7 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 HA CONECT C5 4 C1 C4 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 N2 N7 O7 CONECT C8 3 N7 H8C1 H8C2 CONECT N2 2 C2 C7 CONECT N7 2 C7 C8 CONECT O3 2 C3 HB CONECT O4 2 C4 H4 CONECT O6 2 C6 H6 CONECT O7 2 C1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT HB 1 O3 CONECT H4 1 O4 CONECT H6 1 O6 END HET ALI 26 HETSYN ALI (4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6 HETSYN 2 ALI A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL HETNAM ALI METHYL N-ACETYL ALLOSAMINE FORMUL ALI C8 H12 N2 O4 RESIDUE ALJ 37 CONECT O 1 C CONECT C 3 O NP CA CONECT NP 3 C CDP CAP CONECT CDP 4 NP CGP HDP1 HDP2 CONECT CGP 4 CDP CBP HGP1 HGP2 CONECT CBP 4 CGP CAP HBP1 HBP2 CONECT CAP 4 NP CBP CP HAP CONECT CP 3 CAP OP N CONECT OP 1 CP CONECT N 3 CP CA H CONECT CA 4 C N CB HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG NE HDC1 HDC2 CONECT NE 2 CD CZ CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT HDP1 1 CDP CONECT HDP2 1 CDP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HAP 1 CAP CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET ALJ 37 HETSYN ALJ N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]PYRAZI HETSYN 2 ALJ N-3-YL]PROPYL}GUANIDINE HETNAM ALJ CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR FORMUL ALJ C11 H19 N5 O2 RESIDUE ALL 24 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO'1 CONECT O2' 2 C2' HO'2 CONECT O3' 2 C3' HO'3 CONECT O4' 2 C4' HO'4 CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO'6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO'1 1 O1' CONECT HO'2 1 O2' CONECT HO'3 1 O3' CONECT HO'4 1 O4' CONECT HO'6 1 O6' END HET ALL 24 HETNAM ALL D-ALLOPYRANOSE FORMUL ALL C6 H12 O6 RESIDUE ALM 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET ALM 15 HETSYN ALM 3-AMINO-BUTAN-2-ONE HETNAM ALM 1-METHYL-ALANINAL FORMUL ALM C4 H9 N1 O1 RESIDUE ALN 29 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 HB2 HB3 CONECT CG1 3 CB CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CE1 3 CD1 CZ1 HE1 CONECT CD2 3 CG1 CE2 CG2 CONECT CE2 3 CD2 CZ1 CZ2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CG2 3 CD2 CD3 HG2 CONECT CD3 3 CG2 CE3 HD3 CONECT CE3 3 CD3 CZ2 HE3 CONECT CZ2 3 CE2 CE3 HZ2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HG2 1 CG2 CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT END HET ALN 29 HETNAM ALN NAPHTHALEN-2-YL-3-ALANINE FORMUL ALN C13 H13 N1 O2 RESIDUE ALO 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB HG1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 CONECT HXT 1 OXT END HET ALO 17 HETNAM ALO ALLO-THREONINE FORMUL ALO C4 H9 N1 O3 RESIDUE ALP 31 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C21 C3 H2 CONECT C21 4 C2 O22 H211 H212 CONECT O22 2 C21 H22 CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C8 N7 H6 CONECT C8 3 C6 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 HO8 CONECT N7 3 C3 C6 HN7 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 O22 CONECT H3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H6 1 C6 CONECT HO8 1 O82 CONECT HN7 1 N7 END HET ALP 31 HETNAM ALP 2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DIMETHYL-THIAZOLIDINE HETNAM 2 ALP -4-CARBOXYLIC ACID FORMUL ALP C9 H15 N1 O5 S1 RESIDUE ALQ 14 CONECT CM 4 CA HM1 HM2 HM3 CONECT CA 4 CM CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET ALQ 14 HETNAM ALQ 2-METHYL-PROPIONIC ACID FORMUL ALQ C4 H8 O2 RESIDUE ALR 28 CONECT C1 3 C4 C8 C16 CONECT C2 3 C3 C8 C12 CONECT C3 3 C2 O5 N22 CONECT C4 3 C1 O6 N22 CONECT O5 1 C3 CONECT O6 1 C4 CONECT C7 4 N22 C23 H71 H72 CONECT C8 3 C1 C2 C9 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C2 C11 H12 CONECT C16 3 C1 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C9 C17 H18 CONECT N22 3 C3 C4 C7 CONECT C23 3 C7 O24 O27 CONECT O24 1 C23 CONECT O27 2 C23 HO2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO2 1 O27 END HET ALR 28 HETNAM ALR ALRESTATIN FORMUL ALR C14 H9 N1 O4 RESIDUE ALS 17 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 O3 OS1 CONECT O3 1 C3 CONECT OS1 2 C3 S CONECT S 4 OS1 OS2 OS3 OS4 CONECT OS2 1 S CONECT OS3 1 S CONECT OS4 2 S HOS4 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HOS4 1 OS4 END HET ALS 17 HETNAM ALS 2-AMINO-3-OXO-4-SULFO-BUTYRIC ACID FORMUL ALS C3 H5 N1 O7 S1 RESIDUE ALT 13 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA S OXT CONECT S 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET ALT 13 HETNAM ALT THIOALANINE FORMUL ALT C3 H7 N1 O1 S1 RESIDUE ALW 34 CONECT S1 3 C11 C3 O2 CONECT C11 4 S1 CX5 H111 H112 CONECT CX5 4 C11 C H3'1 H3'2 CONECT C 4 CX5 HC1 HC2 HC3 CONECT N 2 C7 C7A CONECT C7 3 N N1 N2 CONECT N1 3 C7 C3A H1 CONECT C3A 3 N1 C7A C1 CONECT C7A 3 N C3A C4 CONECT C1 3 C3A C2 H2 CONECT C2 3 C1 C3 HB CONECT C3 3 S1 C2 C4 CONECT C4 3 C7A C3 H4 CONECT N2 3 C7 C5 HA CONECT C5 3 N2 O O1 CONECT O 2 C5 C6 CONECT C6 4 O H6C1 H6C2 H6C3 CONECT O1 1 C5 CONECT O2 1 S1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3'1 1 CX5 CONECT H3'2 1 CX5 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H1 1 N1 CONECT H2 1 C1 CONECT HB 1 C2 CONECT H4 1 C4 CONECT HA 1 N2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET ALW 34 HETSYN ALW ALBENDAZOLE SULPHOXIDE HETNAM ALW METHYL 5-(PROPYLSULFINYL)-1H-BENZIMIDAZOL-2-YLCARBAMATE FORMUL ALW C12 H15 N3 O3 S1 RESIDUE ALY 29 CONECT OH 1 CH CONECT CH 3 OH CH3 NZ CONECT CH3 4 CH HH31 HH32 HH33 CONECT NZ 3 CH CE HZ CONECT CE 4 NZ CD HE3 HE2 CONECT CD 4 CE CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB N C HCA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT HZ 1 NZ CONECT HE3 1 CE CONECT HE2 1 CE CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT HCA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET ALY 29 HETNAM ALY N(6)-ACETYLLYSINE FORMUL ALY C8 H16 N2 O3 RESIDUE ALZ 50 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 N7 HN6 CONECT N7 3 N6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 N8 C10 H9 CONECT N8 3 C9 C12 C14 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N8 C11 H121 H122 CONECT C14 3 N8 O14 O15 CONECT O14 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET ALZ 50 HETNAM ALZ 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1- HETNAM 2 ALZ CARBOXYLIC ACID BENZYL ESTER FORMUL ALZ C17 H26 N4 O3 RESIDUE AM1 25 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 N1 C4 CONECT N1 2 C2 O3 CONECT O3 2 N1 C3 CONECT C3 3 O3 C4 C8 CONECT C4 3 C2 C3 C5 CONECT C5 4 C4 C6 H2 H3 CONECT C6 4 C5 N2 C7 H4 CONECT N2 3 C6 H5 H6 CONECT C7 3 C6 O4 O5 CONECT O4 1 C7 CONECT O5 2 C7 H7 CONECT C8 4 C3 H8 H9 H10 CONECT H1 1 O1 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N2 CONECT H6 1 N2 CONECT H7 1 O5 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 END HET AM1 25 HETSYN AM1 ACPA HETNAM AM1 (S)-2-AMINO-3-(3-CARBOXY-5-METHYLISOXAZOL-4-YL)PROPIONI HETNAM 2 AM1 C ACID FORMUL AM1 C8 H10 N2 O5 RESIDUE AM2 78 CONECT CA1 4 CA2 OA4 OA1 HA1 CONECT CA2 4 CA1 CA3 NA2 HA2 CONECT CA3 4 CA2 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 OA5 HA4 CONECT CA5 4 CA4 CA6 OA4 HA5 CONECT CA6 4 CA5 CA7 OA6 HA6 CONECT CA7 4 CA6 CA8 NA7 HA7 CONECT CA8 4 CA7 OA5 OA8 HA8 CONECT CA9 4 NA7 HA91 HA92 HA93 CONECT OA4 2 CA1 CA5 CONECT OA5 2 CA4 CA8 CONECT NA2 3 CA2 HA21 HA22 CONECT NA7 3 CA7 CA9 H2 CONECT OA6 2 CA6 H1 CONECT OA8 2 CA8 CB1 CONECT OA1 2 CA1 CC1 CONECT CB1 4 OA8 CB2 OB1 HB1 CONECT CB2 4 CB1 CB3 OB2 HB2 CONECT CB3 4 CB2 CB4 OB3 HB3 CONECT CB4 4 CB3 CB5 NB4 HB4 CONECT CB5 4 CB4 CB6 OB1 HB5 CONECT CB6 4 CB5 OB6 HB61 HB62 CONECT OB1 2 CB1 CB5 CONECT NB4 3 CB4 HB41 HB42 CONECT OB2 2 CB2 H5 CONECT OB3 2 CB3 H6 CONECT OB6 2 CB6 HB6 CONECT CC1 4 OA1 CC2 CC6 HC1 CONECT CC2 4 CC1 CC3 OC2 HC2 CONECT CC3 4 CC2 CC4 OC3 HC3 CONECT CC4 4 CC3 CC5 NC4 HC4 CONECT CC5 4 CC4 CC6 HC51 HC52 CONECT CC6 4 CC1 CC5 NC6 HC6 CONECT NC4 3 CC4 HC41 HC42 CONECT NC6 3 CC6 HC61 HC62 CONECT OC2 2 CC2 H3 CONECT OC3 2 CC3 H4 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA7 1 CA7 CONECT HA8 1 CA8 CONECT HA91 1 CA9 CONECT HA92 1 CA9 CONECT HA93 1 CA9 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT H2 1 NA7 CONECT H1 1 OA6 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB41 1 NB4 CONECT HB42 1 NB4 CONECT H5 1 OB2 CONECT H6 1 OB3 CONECT HB6 1 OB6 CONECT HC1 1 CC1 CONECT HC2 1 CC2 CONECT HC3 1 CC3 CONECT HC4 1 CC4 CONECT HC51 1 CC5 CONECT HC52 1 CC5 CONECT HC6 1 CC6 CONECT HC41 1 NC4 CONECT HC42 1 NC4 CONECT HC61 1 NC6 CONECT HC62 1 NC6 CONECT H3 1 OC2 CONECT H4 1 OC3 END HET AM2 78 HETSYN AM2 NEBRAMYCIN II, 4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4-DEO HETSYN 2 AM2 XY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8,8AALP HETSYN 3 AM2 HA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO)PYRANO(3, HETSYN 4 AM2 2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE HETNAM AM2 APRAMYCIN FORMUL AM2 C21 H41 N5 O11 RESIDUE AM4 23 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 C5 CONECT C11 3 C4 N13 N12 CONECT N13 2 C11 H13 CONECT N12 3 C11 H121 H122 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 S7 CONECT S7 4 C1 C10 O9 O8 CONECT C10 4 S7 H101 H102 H103 CONECT O9 1 S7 CONECT O8 1 S7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H13 1 N13 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET AM4 23 HETNAM AM4 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE FORMUL AM4 C8 H10 N2 O2 S1 RESIDUE AM7 80 CONECT N1 3 C4 C1 C33 CONECT N3 2 C13 C14 CONECT C4 4 N1 C3 H41 H42 CONECT C5 3 C6 C10 C30 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 N3 N2 C30 CONECT C15 3 C20 O4 C16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C21 3 C22 C26 C29 CONECT C22 3 C21 C23 H22 CONECT C24 3 O3 C25 C23 CONECT C26 3 C21 C25 N4 CONECT C28 3 C27 C29 H28 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 O1 H21 H22A CONECT O1 2 C2 C3 CONECT C3 4 C4 O1 H31 H32 CONECT C33 4 N1 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 O3 H311 H312 CONECT O3 2 C24 C31 CONECT C25 3 C24 C26 H25 CONECT C23 3 C22 C24 O2 CONECT O2 2 C23 C35 CONECT C35 4 O2 H351 H352 H353 CONECT N4 2 C26 C27 CONECT C27 3 C28 N4 H27 CONECT C29 3 C21 C28 O4 CONECT O4 2 C15 C29 CONECT C16 3 C15 C17 F1 CONECT F1 1 C16 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 C11 CONECT C11 3 C18 C12 C14 CONECT C12 3 C11 O5 N2 CONECT O5 1 C12 CONECT N2 3 C13 C12 C34 CONECT C34 4 N2 H341 H342 H343 CONECT C14 3 N3 C11 H14 CONECT C30 4 C5 C13 H301 H302 CONECT C9 3 C8 C10 H9 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H25 1 C25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H27 1 C27 CONECT H19 1 C19 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H14 1 C14 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H9 1 C9 END HET AM7 80 HETNAM AM7 2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylp HETNAM 2 AM7 ropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H HETNAM 3 AM7 )-one FORMUL AM7 C35 H35 F1 N4 O5 RESIDUE AM8 53 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 3 CAA CAD CAF CONECT CAD 3 CAC CAE CAI CONECT CAE 4 CAD HAE1 HAE2 HAE3 CONECT CAF 3 CAC CAG NAH CONECT CAG 4 CAF HAG1 HAG2 HAG3 CONECT NAH 3 CAF CAI HNAH CONECT CAI 3 CAD NAH CAJ CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 3 CAJ CAL CAN CONECT CAL 3 CAK CAM CAQ CONECT CAM 3 CAL CAT HAM CONECT CAN 3 CAK OAO NAP CONECT OAO 1 CAN CONECT NAP 2 CAN CAQ CONECT CAQ 3 CAL NAP CAR CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAM CAS SAU CONECT SAU 4 CAT OAV OAW NAX CONECT OAV 1 SAU CONECT OAW 1 SAU CONECT NAX 3 SAU CBE CAY CONECT CBE 4 NAX HBE1 HBE2 HBE3 CONECT CAY 3 NAX CAZ CBD CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CLBM CBB CONECT CLBM 1 CBA CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CAY CBC HBD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HNAH 1 NAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAM 1 CAM CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBE3 1 CBE CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD END HET AM8 53 HETNAM AM8 N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1 HETNAM 2 AM8 H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide FORMUL AM8 C23 H22 Cl1 N3 O3 S1 RESIDUE AMA 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N C CB2 CB1 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB2 4 CA HB21 HB22 HB23 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 3 CB1 OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HN 1 N CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET AMA 44 HETSYN AMA N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE HETNAM AMA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 AMA LMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID FORMUL AMA C13 H19 N2 O9 P1 RESIDUE AMB 18 CONECT CB 3 CG CA HB CONECT CG 3 CB OD HG CONECT OD 2 CG CE CONECT CE 4 OD HE3 HE2 HE1 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HO CONECT N 3 CA H2 H1 CONECT CA 4 CB C N HA CONECT HB 1 CB CONECT HG 1 CG CONECT HE3 1 CE CONECT HE2 1 CE CONECT HE1 1 CE CONECT HO 1 OXT CONECT H2 1 N CONECT H1 1 N CONECT HA 1 CA END HET AMB 18 HETNAM AMB L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID FORMUL AMB C5 H9 N1 O3 RESIDUE AMC 24 CONECT C1 4 C2 C6 CM H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT CM 4 C1 N HM1 HM2 CONECT N 4 CM HN1 HN2 HN3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET AMC 24 HETNAM AMC AMINOMETHYLCYCLOHEXANE FORMUL AMC C7 H16 N1 1+ RESIDUE AMD 49 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P C CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 O3P CA O CONECT O 1 C CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 OD2 END HET AMD 49 HETNAM AMD ASPARTYL-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE FORMUL AMD C14 H19 N6 O9 P1 RESIDUE AME 25 CONECT CT2 4 CT1 HT23 HT22 HT21 CONECT CT1 3 CT2 OT N CONECT OT 1 CT1 CONECT CB 4 CG CA HB2 HB1 CONECT CG 4 CB SD HG2 HG1 CONECT SD 2 CG CE CONECT CE 4 SD HE3 HE2 HE1 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HO CONECT N 3 CT1 CA HN1 CONECT CA 4 CB C N HA CONECT HT23 1 CT2 CONECT HT22 1 CT2 CONECT HT21 1 CT2 CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HE3 1 CE CONECT HE2 1 CE CONECT HE1 1 CE CONECT HO 1 OXT CONECT HN1 1 N CONECT HA 1 CA END HET AME 25 HETNAM AME N-ACETYLMETHIONINE FORMUL AME C7 H13 N1 O3 S1 RESIDUE AMG 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET AMG 27 HETNAM AMG ALPHA-METHYL-D-GALACTOSIDE FORMUL AMG C7 H14 O6 RESIDUE AMH 26 CONECT C1 4 C2 C6 C8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C4 N H71 H72 CONECT C8 3 C1 O1 O2 CONECT N 3 C7 HN1 HN2 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 END HET AMH 26 HETNAM AMH TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID FORMUL AMH C8 H15 N1 O2 RESIDUE AMI 31 CONECT C1 4 C2 C5 O7 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C1 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 N2 N7 O7 CONECT C8 4 N7 H81 H82 H83 CONECT C9 4 N7 H91 H92 H93 CONECT N2 2 C2 C7 CONECT N7 3 C7 C8 C9 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O7 2 C1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET AMI 31 HETNAM AMI ALLOSAMIZOLINE FORMUL AMI C9 H16 N2 O4 RESIDUE AMK 95 CONECT N1 3 C3 C49 HN1 CONECT C3 4 N1 C5 C36 H3 CONECT C5 4 C3 O7 C9 H5 CONECT O7 2 C5 HO7 CONECT C9 4 C5 C11 C19 H9 CONECT C11 4 C9 C13 C22 H11 CONECT C13 4 C11 C16 H131 H132 CONECT C16 4 C13 C19 H161 H162 CONECT C19 4 C9 C16 H191 H192 CONECT C22 3 C11 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C26 H24 CONECT C26 4 N24 C28 C32 H26 CONECT C28 4 C26 H281 H282 H283 CONECT C32 3 C26 O33 O34 CONECT O33 2 C32 H33 CONECT O34 1 C32 CONECT C36 4 C3 C39 H361 H362 CONECT C39 4 C36 C41 C45 H39 CONECT C41 4 C39 H411 H412 H413 CONECT C45 4 C39 H451 H452 H453 CONECT C49 3 N1 O50 C51 CONECT O50 1 C49 CONECT C51 4 C49 N53 C88 H51 CONECT N53 3 C51 C55 H53 CONECT C55 3 N53 O56 C57 CONECT O56 1 C55 CONECT C57 4 C55 N59 C78 H57 CONECT N59 3 C57 C61 H59 CONECT C61 3 N59 O62 C63 CONECT O62 1 C61 CONECT C63 4 C61 N65 C68 H63 CONECT N65 3 C63 H651 H652 CONECT C68 4 C63 C71 H681 H682 CONECT C71 4 C68 C74 H711 H712 CONECT C74 3 C71 O75 O76 CONECT O75 1 C74 CONECT O76 2 C74 H76 CONECT C78 4 C57 C80 C84 H78 CONECT C80 4 C78 H801 H802 H803 CONECT C84 4 C78 H841 H842 H843 CONECT C88 4 C51 C91 H881 H882 CONECT C91 3 C88 O92 N93 CONECT O92 1 C91 CONECT N93 3 C91 H931 H932 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H24 1 N24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H33 1 O33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H51 1 C51 CONECT H53 1 N53 CONECT H57 1 C57 CONECT H59 1 N59 CONECT H63 1 C63 CONECT H651 1 N65 CONECT H652 1 N65 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H76 1 O76 CONECT H78 1 C78 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H803 1 C80 CONECT H841 1 C84 CONECT H842 1 C84 CONECT H843 1 C84 CONECT H881 1 C88 CONECT H882 1 C88 CONECT H931 1 N93 CONECT H932 1 N93 END HET AMK 95 HETNAM AMK (S)-4-AMINO-4-{(S)-1-[(S)-2-CARBAMOYL-1-((S)-1-{(S)-[(1 HETNAM 2 AMK R,2R)-2-((S)-1-CARBOXY-ETHYLCARBAMOYL)-CYCLOPENTYL]-HYD HETNAM 3 AMK ROXY-METHYL}-3-METHYL-BUTYLCARBAMOYL)-ETHYLCARBAMOYL]-2 HETNAM 4 AMK -METHYL-PROPYLCARBAMOYL}-BUTYRIC ACID FORMUL AMK C29 H50 N6 O10 RESIDUE AML 19 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 N1 HC51 HC52 CONECT N1 3 C5 HN11 HN12 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET AML 19 HETNAM AML AMYLAMINE FORMUL AML C5 H13 N1 RESIDUE AMM 32 CONECT N 3 CA HN1 HN2 CONECT CA 4 N SI HA1 HA2 CONECT SI 4 CA O1 O2 CH2 CONECT O1 2 SI HO1 CONECT O2 2 SI HO2 CONECT CH2 4 SI CE HH21 HH22 CONECT CE 4 CH2 C CB HE CONECT C 3 CE O H CONECT O 1 C CONECT CB 4 CE CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HE 1 CE CONECT H 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET AMM 32 HETNAM AMM (2S)-2-{[(AMINOMETHYL)(DIHYDROXY)SILYL]METHYL}-4-METHYL HETNAM 2 AMM PENTANAL FORMUL AMM C8 H19 N1 O3 Si1 RESIDUE AMN 44 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 N9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 O2 H121 H122 H123 CONECT N5 3 C5 C10 HN5 CONECT N9 3 C9 HN91 HN92 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 C12 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN5 1 N5 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET AMN 44 HETNAM AMN 9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETYL-ALPHA-D-NEURAMINI HETNAM 2 AMN C ACID FORMUL AMN C12 H22 N2 O8 RESIDUE AMO 50 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P C CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' O2' H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 O3P CA O CONECT O 1 C CONECT O2' 2 C2' H2'1 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 OD2 CONECT H2'1 1 O2' END HET AMO 50 HETNAM AMO ASPARTYL-ADENOSINE-5'-MONOPHOSPHATE FORMUL AMO C14 H19 N6 O10 P1 RESIDUE AMP 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AMP 37 HETNAM AMP ADENOSINE MONOPHOSPHATE FORMUL AMP C10 H14 N5 O7 P1 RESIDUE AMQ 23 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OE1 NE1 CONECT CD2 3 CG CE2 OE2 CONECT CE2 4 CD2 HE21 HE22 HE23 CONECT OE1 2 CD1 HE1 CONECT NE1 2 CD1 OE2 CONECT OE2 2 CD2 NE1 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OT2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HE1 1 OE1 END HET AMQ 23 HETSYN AMQ AMPA HETNAM AMQ (S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC HETNAM 2 AMQ ACID FORMUL AMQ C7 H10 N2 O4 RESIDUE AMR 23 CONECT N1 2 C1 C5 CONECT C1 3 N1 C3 C2 CONECT C3 3 C1 N5 O1 CONECT N5 3 C3 C6 HN5 CONECT C6 3 N5 N7 N6 CONECT N7 3 C6 HN71 HN72 CONECT N6 2 C6 HN6 CONECT O1 1 C3 CONECT C2 3 C1 N4 N3 CONECT N4 3 C2 HN41 HN42 CONECT N3 2 C2 C4 CONECT C4 3 N3 N2 C5 CONECT N2 3 C4 HN21 HN22 CONECT C5 3 N1 C4 CL1 CONECT CL1 1 C5 CONECT HN5 1 N5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN6 1 N6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AMR 23 HETSYN AMR AMILORIDE HETNAM AMR 3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-CHLOROPYRAZINECARBOX HETNAM 2 AMR AMIDE FORMUL AMR C6 H8 Cl1 N7 O1 RESIDUE AMS 19 CONECT C1 3 C2 C6 S1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 HG CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HG 1 C3 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT N2 3 C4 HN21 HN22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AMS 19 HETNAM AMS 3-MERCURI-4-AMINOBENZENESULFONAMIDE FORMUL AMS C6 H7 Hg1 N2 O2 S1 RESIDUE AMT 10 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 N CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT N 3 C2 HN1 HN2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N CONECT HN2 1 N END HET AMT 10 HETNAM AMT 2-AMINOTHIAZOLE FORMUL AMT C3 H4 N2 S1 RESIDUE AMU 39 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C10 C11 O3 H9 CONECT C10 3 C9 O10 O11 CONECT C11 4 C9 H111 H112 H113 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C9 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT O10 1 C10 CONECT O11 2 C10 HO11 CONECT N2 3 C2 C7 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO11 1 O11 CONECT HN2 1 N2 END HET AMU 39 HETNAM AMU BETA-N-ACETYLMURAMIC ACID FORMUL AMU C11 H19 N1 O8 RESIDUE AMV 42 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C9 4 C10 C11 O3 H9 CONECT C10 3 C9 O11 OXT CONECT C11 4 C9 H111 H112 H113 CONECT O1 2 C1 C12 CONECT O3 2 C3 C9 CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT O11 1 C10 CONECT N2 3 C2 C7 HA CONECT C12 4 O1 H121 H122 H123 CONECT OXT 2 C10 HX CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HX 1 OXT END HET AMV 42 HETNAM AMV METHYL 2-(ACETYLAMINO)-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOX HETNAM 2 AMV Y-BETA-D-GLUCOPYRANOSIDE FORMUL AMV C12 H21 N1 O8 RESIDUE AMW 37 CONECT W 4 O1W O2W O3W O5' CONECT O1W 1 W CONECT O2W 2 W HOW2 CONECT O3W 2 W HOW3 CONECT O5' 2 W C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOW2 1 O2W CONECT HOW3 1 O3W CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AMW 37 HETNAM AMW ADENOSINE MONOTUNGSTATE FORMUL AMW C10 H14 N5 O7 W1 RESIDUE AMX 90 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P C2 H11 H12 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 HN21 HN22 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AMX 90 HETNAM AMX AMIDOCARBOXYMETHYLDETHIA COENZYME *A FORMUL AMX C23 H39 N8 O17 P3 RESIDUE AMY 76 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT O5 2 C14 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N2 O3 CONECT C8 3 N1 O2 H8 CONECT C9 4 N2 C10 C20 H9 CONECT O9 1 C21 CONECT C11 4 C12 O4 C27 H11 CONECT C12 4 C11 C13 O8 H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 3 O5 C13 O6 CONECT C4 3 C3 C5 H4 CONECT N1 3 C2 C8 HN1 CONECT N2 3 C7 C9 HN2 CONECT O1 2 C1 HO1 CONECT O2 1 C8 CONECT O3 1 C7 CONECT C10 4 O5 C9 C26 H10 CONECT O4 2 C11 C20 CONECT O6 1 C14 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C9 O4 O7 CONECT O7 1 C20 CONECT O8 2 C12 C21 CONECT C21 3 O9 O8 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C10 H261 H262 H263 CONECT C27 4 C11 H271 H272 H273 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET AMY 76 HETNAM AMY ANTIMYCIN FORMUL AMY C27 H38 N2 O9 RESIDUE AMZ 37 CONECT O5 1 C6 CONECT C6 3 O5 N2 C3A CONECT N2 3 C6 H11 H12 CONECT C3A 3 C6 C7A N1 CONECT C7A 3 C3A N3 N CONECT N3 3 C7A H9 H10 CONECT N1 2 C3A C5 CONECT C5 3 N1 N H13 CONECT N 3 C7A C5 C1 CONECT C1 4 N C2 O H2 CONECT C2 4 C1 C3 O1 H3 CONECT C3 4 C2 O2 C H4 CONECT O2 2 C3 H5 CONECT O1 2 C2 H1 CONECT O 2 C1 C CONECT C 4 C3 O C4 H6 CONECT C4 4 C O3 H7 H8 CONECT O3 2 C4 P CONECT P 4 O3 OP1 O4 OP2 CONECT OP1 2 P H15 CONECT O4 2 P H14 CONECT OP2 1 P CONECT H11 1 N2 CONECT H12 1 N2 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H13 1 C5 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 O2 CONECT H1 1 O1 CONECT H6 1 C CONECT H7 1 C4 CONECT H8 1 C4 CONECT H15 1 OP1 CONECT H14 1 O4 END HET AMZ 37 HETSYN AMZ AICAR HETNAM AMZ AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE FORMUL AMZ C9 H15 N4 O8 P1 RESIDUE AN0 24 CONECT CA 4 C CB N1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1 HD2 HD3 CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 H21 H22 H23 CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET AN0 24 HETNAM AN0 N-ACETYL-L-NORVALINE FORMUL AN0 C7 H13 N1 O3 RESIDUE AN1 36 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C4 C12 C14 CONECT C14 3 C13 C15 H10 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 C12 C16 H13 CONECT C18 4 C11 H14 H15 H16 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C18 END HET AN1 36 HETNAM AN1 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID FORMUL AN1 C18 H16 O2 RESIDUE AN3 24 CONECT C1 3 C2 C3 C13 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 C14 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C12 C14 CONECT C12 3 C10 C11 C13 CONECT C13 3 C1 C12 H13 CONECT C14 3 C3 C11 H14 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 END HET AN3 24 HETNAM AN3 ANTHRACENE FORMUL AN3 C14 H10 RESIDUE AN9 72 CONECT O19 1 C18 CONECT C18 3 O19 C20 N17 CONECT C20 4 C18 C23 H201 H202 CONECT N17 3 C18 C14 H17 CONECT C14 3 N17 C13 C3 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C37 H12 CONECT C3 3 C14 C2 C4 CONECT C2 3 C3 C37 C1 CONECT C37 3 C12 C2 H37 CONECT C1 3 C2 O15 C6 CONECT O15 1 C1 CONECT C6 3 C1 C11 C7 CONECT C11 3 C6 C10 C4 CONECT C10 3 C11 C9 H10 CONECT C4 3 C3 C11 O16 CONECT O16 1 C4 CONECT C7 3 C6 N27 C8 CONECT N27 3 C7 C5 H27 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C5 3 N27 O1 C15 CONECT O1 1 C5 CONECT C15 4 C5 C16 H151 H152 CONECT C16 4 C15 N1 H161 H162 CONECT N1 3 C16 C17 C21 CONECT C17 4 N1 C19 H171 H172 CONECT C19 4 C17 H191 H192 H193 CONECT C21 4 N1 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C20 N2 H231 H232 CONECT N2 3 C23 C24 C26 CONECT C24 4 N2 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 N2 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 N17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H37 1 C37 CONECT H10 1 C10 CONECT H27 1 N27 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET AN9 72 HETNAM AN9 1,5-BIS[3-(DIETHYLAMINO)PROPIONAMIDO]ANTHRACENE-9,10-DI HETNAM 2 AN9 ONE FORMUL AN9 C28 H36 N4 O4 RESIDUE ANA 48 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 O2 H121 H122 H123 CONECT CA4 3 CM4 O4 OA4 CONECT CM4 4 CA4 HM41 HM42 HM43 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 C12 CONECT O4 2 C4 CA4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT OA4 1 CA4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET ANA 48 HETNAM ANA 4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETYL-ALPHA-D-NEURAMINI HETNAM 2 ANA C ACID FORMUL ANA C14 H23 N1 O10 RESIDUE ANB 45 CONECT C1 3 C10 C2 HC1 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 HC41 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O2 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C14 C7 C9 HC8 CONECT C9 4 C10 C11 C8 HC9 CONECT O1 1 C3 CONECT O2 1 C17 CONECT HC1 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC41 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 END HET ANB 45 HETNAM ANB ANDROSTA-1,4-DIENE-3,17-DIONE FORMUL ANB C19 H24 O2 RESIDUE ANC 26 CONECT C1 3 C2 C3 C13 CONECT C2 3 C1 C4 HC2 CONECT C3 3 C1 C5 C14 CONECT C4 3 C2 C6 HC4 CONECT C5 3 C3 C6 N1 CONECT C6 3 C4 C5 HC6 CONECT C7 3 C8 C9 HC7 CONECT C8 3 C7 C10 HC8 CONECT C9 3 C7 C11 HC9 CONECT C10 3 C8 C12 H10C CONECT C11 3 C9 C12 C14 CONECT C12 3 C10 C11 C13 CONECT C13 3 C1 C12 H13C CONECT C14 3 C3 C11 H14C CONECT N1 3 C5 H1N H2N CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10C 1 C10 CONECT H13C 1 C13 CONECT H14C 1 C14 CONECT H1N 1 N1 CONECT H2N 1 N1 END HET ANC 26 HETSYN ANC AMINOANTHRACENE HETNAM ANC ANTHRACEN-1-YLAMINE FORMUL ANC C14 H11 N1 RESIDUE AND 49 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AND 49 HETNAM AND 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE FORMUL AND C19 H28 O2 RESIDUE ANE 15 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ANE 15 HETNAM ANE ADENINE FORMUL ANE C5 H5 N5 RESIDUE ANF 25 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C14 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 O9 C12 C13 CONECT O9 2 C9 H9 CONECT C10 3 C11 C14 H10 CONECT C11 3 C5 C10 C12 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 C10 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 O9 CONECT H10 1 C10 END HET ANF 25 HETNAM ANF ANTHRONE FORMUL ANF C14 H10 O1 RESIDUE ANG 18 CONECT N9 3 C4 C8 H9 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 N8 CONECT N8 3 C8 H81 H82 CONECT H9 1 N9 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H81 1 N8 CONECT H82 1 N8 END HET ANG 18 HETNAM ANG 8-AMINOGUANINE FORMUL ANG C5 H6 N6 O1 RESIDUE ANH 54 CONECT N12 3 C13 C11 H12 CONECT C13 4 N12 C30 C14 H13 CONECT C30 4 C13 C21 H301 H302 CONECT C14 3 C13 O17 O15 CONECT O17 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 H161 H162 H163 CONECT C21 3 C30 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 N28 N29 CONECT N28 3 C27 H281 H282 CONECT N29 2 C27 H29 CONECT C11 3 N12 C10 O20 CONECT C10 4 C11 N9 H101 H102 CONECT N9 3 C10 S8 HN9 CONECT O20 1 C11 CONECT C1 4 C2 H11 H12A H13A CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N9 C5 O18 O19 CONECT O18 1 S8 CONECT O19 1 S8 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H29 1 N29 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN9 1 N9 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET ANH 54 HETSYN ANH NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L-PHENYLA HETSYN 2 ANH LANINE-ISOPROPYLESTER HETNAM ANH METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMIN HETNAM 2 ANH O)METHYL]-D-PHENYLALANINATE FORMUL ANH C20 H24 N4 O5 S1 RESIDUE ANI 17 CONECT N 3 C1 HN1 HN2 CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 F1 F2 F3 CONECT F1 1 C7 CONECT F2 1 C7 CONECT F3 1 C7 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET ANI 17 HETNAM ANI 4-TRIFLUOROMETHYLANILINE FORMUL ANI C7 H6 F3 N1 RESIDUE ANJ 79 CONECT O1 1 C1 CONECT O2 2 C7 HO2 CONECT O3 1 C8 CONECT O4 2 C10 C12 CONECT O5 1 C12 CONECT O6 2 C15 C17 CONECT O7 1 C17 CONECT O8 2 C14 C24 CONECT O9 1 C24 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C8 C9 HN2 CONECT C1 3 O1 N1 H1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 O2 C2 C6 CONECT C8 3 O3 N2 C6 CONECT C9 4 N2 C10 C17 H9 CONECT C10 4 O4 C9 C11 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 O4 O5 C13 CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 O8 C13 C15 H14 CONECT C15 4 O6 C14 C16 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 O6 O7 C9 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 O8 O9 C25 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET ANJ 79 HETNAM ANJ (2R,3S,6S,7R,8R)-3-{[3-(FORMYLAMINO)-2-HYDROXYBENZOYL]A HETNAM 2 ANJ MINO}-8-HEXYL-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL HETNAM 3 ANJ (2S)-2-METHYLBUTANOATE FORMUL ANJ C28 H40 N2 O9 RESIDUE ANL 14 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 HN1 HN2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N CONECT HN2 1 N END HET ANL 14 HETNAM ANL ANILINE FORMUL ANL C6 H7 N1 RESIDUE ANM 38 CONECT C1 3 C9 C13 H1 CONECT C2 4 C3 C16 O2 H2 CONECT C3 4 C2 C4 O4 H3 CONECT C4 4 C3 N1 H41 H42 CONECT C5 3 C6 O2 O3 CONECT C6 4 C5 H61 H62 H63 CONECT C9 3 C1 C10 O1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C1 C12 H13 CONECT C14 4 O1 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 4 C2 C15 N1 H16 CONECT N1 3 C4 C16 HN1 CONECT O1 2 C9 C14 CONECT O2 2 C2 C5 CONECT O3 1 C5 CONECT O4 2 C3 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT HO4 1 O4 END HET ANM 38 HETNAM ANM ANISOMYCIN FORMUL ANM C14 H19 N1 O4 RESIDUE ANN 19 CONECT C8 4 O3 H81 H82 H83 CONECT O3 2 C8 C5 CONECT C5 3 O3 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 END HET ANN 19 HETSYN ANN P-ANISIC ACID HETNAM ANN 4-METHOXYBENZOIC ACID FORMUL ANN C8 H8 O3 RESIDUE ANO 49 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ANO 49 HETNAM ANO 5-BETA-ANDROSTANE-3,17-DIONE FORMUL ANO C19 H28 O2 RESIDUE ANP 48 CONECT PG 4 O1G O2G O3G N3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B N3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT N3B 3 PG PB HNB1 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HNB1 1 N3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ANP 48 HETNAM ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER FORMUL ANP C10 H17 N6 O12 P3 RESIDUE ANQ 20 CONECT O1 1 C1 CONECT C1 3 O1 C81 C2 CONECT C81 3 C1 C8 C82 CONECT C8 3 C81 C7 H8 CONECT C82 3 C81 C21 C51 CONECT C21 3 C82 C2 C3 CONECT C2 3 C1 C21 O2 CONECT O2 1 C2 CONECT C3 3 C21 C4 H3 CONECT C51 3 C82 C6 C5 CONECT C6 3 C51 C7 H6 CONECT C7 3 C8 C6 H7 CONECT C5 3 C51 C4 H5 CONECT C4 3 C3 C5 H4 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 END HET ANQ 20 HETNAM ANQ ACENAPHTHENEQUINONE FORMUL ANQ C12 H6 O2 RESIDUE ANR 48 CONECT C15 3 C14 H151 H152 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C20 C12 CONECT C20 4 C13 H201 H202 H203 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C19 C8 CONECT C19 4 C9 H191 H192 H193 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 C5 CONECT C1 4 C6 C17 C18 C2 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C1 H181 H182 H183 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 C16 CONECT C16 4 C5 H161 H162 H163 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET ANR 48 HETSYN ANR (6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLID HETSYN 2 ANR ENE]-1,5,5-TRIMETHYLCYCLOHEXENE HETNAM ANR ANHYDRORETINOL FORMUL ANR C20 H28 RESIDUE ANS 30 CONECT C1 3 C2 C8A S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C1 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HOS3 1 O3S END HET ANS 30 HETSYN ANS DANSYL ACID HETNAM ANS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACI HETNAM 2 ANS D) FORMUL ANS C12 H13 N1 O3 S1 RESIDUE ANT 40 CONECT C1 4 C2 C4A H11A H12A CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 N4 H3 CONECT N4 3 C3 C5 C4A CONECT C5 3 N4 O5 C5A CONECT O5 1 C5 CONECT C5A 3 C5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A O9 CONECT C9A 3 C5A C9 N10 CONECT O9 2 C9 HO9 CONECT N10 3 C9A C11 HN CONECT C11 4 N10 O11 C4A H11 CONECT O11 2 C11 HO1 CONECT C4A 4 C1 N4 C11 H4A CONECT C12 3 C2 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O14 N15 CONECT O14 1 C14 CONECT N15 3 C14 HN51 HN52 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT HO9 1 O9 CONECT HN 1 N10 CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H4A 1 C4A CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN51 1 N15 CONECT HN52 1 N15 END HET ANT 40 HETNAM ANT ANTHRAMYCIN FORMUL ANT C16 H17 N3 O4 RESIDUE ANU 26 CONECT O3' 2 C3' H1 CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2 C1' H2' CONECT O2 2 C2' C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 C2' N1 O4' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT H1 1 O3' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET ANU 26 HETSYN ANU CYCLOURIDINE; 6H-FURO(2',3':4,5)OXAZOLO(3,2-A)PYRIMIDIN HETSYN 2 ANU -6-ONE,2,3,3A,9A-TETRAHYDRO-3-HYDROXY-2-(HYDROXYMETHYL) HETSYN 3 ANU -,(2R,3R,3AS,9AR)-(9CI) HETNAM ANU 2,2'-ANHYDROURIDINE FORMUL ANU C9 H10 N2 O5 RESIDUE ANX 17 CONECT O1 2 C1 H5 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT N1 3 O41 O42 C5 CONECT O41 1 N1 CONECT O42 1 N1 CONECT C5 3 C4 N1 C6 CONECT C6 3 C1 C5 H6 CONECT H5 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 END HET ANX 17 HETNAM ANX 2,5-DINITROPHENOL FORMUL ANX C6 H4 N2 O5 RESIDUE ANY 82 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N2 O3 CONECT N1 3 C2 C8 HN1 CONECT N2 3 C7 C9 HN2 CONECT O1 2 C1 HO1 CONECT O3 1 C7 CONECT C9 4 N2 C10 C20 H9 CONECT C10 4 C9 O5 C26 H10 CONECT O4 2 C11 C20 CONECT O5 2 C10 C14 CONECT C11 4 O4 C12 C27 H11 CONECT C12 4 C11 C13 O8 H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 3 O5 C13 O6 CONECT O6 1 C14 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C20 3 C9 O4 O7 CONECT O7 1 C20 CONECT O8 2 C12 C21 CONECT C21 3 O8 C22 O9 CONECT C22 4 C21 C23 C25 H22 CONECT C26 4 C10 H261 H262 H263 CONECT O9 1 C21 CONECT C27 4 C11 H271 H272 H273 CONECT C23 4 C22 C24 H231 H232 CONECT C17 4 C16 C18 H171 H172 CONECT C8 3 N1 O2 H8 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C22 H251 H252 H253 CONECT C18 4 C17 C19 H181 H182 CONECT O2 1 C8 CONECT C19 4 C18 C28 H191 H192 CONECT C28 4 C19 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H8 1 C8 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET ANY 82 HETSYN ANY ANTIMYCIN HETNAM ANY 2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOY HETNAM 2 ANY LAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7 HETNAM 3 ANY -YL ESTER FORMUL ANY C29 H42 N2 O9 RESIDUE ANZ 50 CONECT CB 4 CG O1 HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 B CONECT CE1 3 CD1 CZ F CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' B CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' B CONECT C1' 4 N9 O4' C2' H1' CONECT F 1 CE1 CONECT O1 2 CB B CONECT B 4 CD2 O3' O2' O1 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' END HET ANZ 50 HETNAM ANZ [(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROX HETNAM 2 ANZ Y-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE FORMUL ANZ C17 H17 B1 F1 N5 O8 P1 1- RESIDUE AO1 50 CONECT C1 4 C2 H11A H12 H13 CONECT C2 4 C1 S3 H21A H22A CONECT S3 2 C2 C4 CONECT C4 4 S3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C8 N7 H6 CONECT C8 4 C6 C9 O24 H8 CONECT C9 3 C8 N10 O13 CONECT N10 3 C9 C11 H10 CONECT C11 4 N10 C12 C14 H11 CONECT C12 3 C11 C15 C19 CONECT O13 1 C9 CONECT C14 4 C11 H141 H142 H143 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C12 C18 C23 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT O24 2 C8 H24 CONECT N7 3 C6 HN71 HN72 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET AO1 50 HETNAM AO1 (2S,3R)-3-AMINO-2-HYDROXY-5-(ETHYLSULFANYL)PENTANOYL-(( HETNAM 2 AO1 S)-(-)-(1-NAPHTHYL)ETHYL)AMIDE FORMUL AO1 C19 H26 N2 O2 S1 RESIDUE AO2 49 CONECT C1 4 C2 C6 H11A H12 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 C10 H8 CONECT N9 3 C8 HN91 HN92 CONECT C10 4 C8 O11 C12 H10 CONECT O11 2 C10 H11 CONECT C12 3 C10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 N15 H14 CONECT N15 3 N14 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C19 H221 H222 H223 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET AO2 49 HETNAM AO2 N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-M HETNAM 2 AO2 ETHYLPHENYL)HYDRAZIDE FORMUL AO2 C17 H27 N3 O2 RESIDUE AO3 85 CONECT C1 4 C2 O5 O14 H2 CONECT C2 4 C1 C3 N2 H6 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT C11 4 C12 O15 O24 H11 CONECT C12 4 C11 C13 N12 H12 CONECT C13 4 C12 C14 O13 H13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 O16 H161 H162 CONECT C17 3 C18 N12 O17 CONECT C18 4 C17 H181 H182 H183 CONECT N12 3 C12 C17 H8 CONECT O13 2 C13 H7 CONECT O14 2 C1 C14 CONECT O15 2 C11 C15 CONECT O16 2 C16 H16 CONECT O17 1 C17 CONECT C21 4 C22 C25 O27 H21 CONECT C22 4 C21 C23 N22 H22 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 O24 H24 CONECT C25 4 C21 C24 C26 H25 CONECT C26 4 C25 O26 H261 H262 CONECT C27 3 N22 N27 O27 CONECT C28 4 N27 H281 H282 H283 CONECT C29 4 N27 H291 H292 H293 CONECT N22 2 C22 C27 CONECT N27 3 C27 C28 C29 CONECT O23 2 C23 H1 CONECT O24 2 C11 C24 CONECT O26 2 C26 H26 CONECT O27 2 C21 C27 CONECT H2 1 C1 CONECT H6 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H8 1 N12 CONECT H7 1 O13 CONECT H16 1 O16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H1 1 O23 CONECT H26 1 O26 END HET AO3 85 HETSYN AO3 (3AR,4R,5R,6S,6AS)-2-(DIMETHYLAMINO)-3A,5,6,6A-TETRAHYD HETSYN 2 AO3 RO-4-HYDROXY-6-(HYDROXYMETHYL)-4H-CYCLOPENTOXAZOL-5-YL- HETSYN 3 AO3 2-(ACETYLAMINO)-4-O-[2-(ACETYLAMINO)-2-DEOXY-BETA-D-ALL HETSYN 4 AO3 OPYRANOSYL]-2-DEOXY-BETA-D-ALLOPYRANOSIDE HETNAM AO3 ALLOSAMIDIN FORMUL AO3 C25 H42 N4 O14 RESIDUE AO5 45 CONECT C1 4 C2 C3 S4 H1 CONECT C2 4 C1 H21 H22A H23 CONECT C3 4 C1 H31 H32 H33 CONECT S4 2 C1 C5 CONECT C5 4 S4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 C9 H7 CONECT N8 3 C7 HN81 HN82 CONECT C9 4 C7 O10 C11 H9 CONECT O10 2 C9 H10 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 N14 H13 CONECT N14 3 N13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL23 CONECT C22 3 C17 C21 H22 CONECT CL23 1 C21 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H9 1 C9 CONECT H10 1 O10 CONECT H13 1 N13 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 END HET AO5 45 HETNAM AO5 N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENT HETNAM 2 AO5 ANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE FORMUL AO5 C15 H22 Cl1 N3 O3 S1 RESIDUE AOA 11 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT N1 3 O1 H1N1 H1N2 CONECT O1 2 C1 N1 CONECT C2 3 C1 O2 O3 CONECT O2 2 C2 H2 CONECT O3 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2 1 O2 END HET AOA 11 HETNAM AOA (AMINOOXY)ACETIC ACID FORMUL AOA C2 H5 N1 O3 RESIDUE AOE 93 CONECT C1 3 C2 C10 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 C19 HC7 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 HC41 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 HC71 CONECT C18 4 C13 H181 H182 H183 CONECT O17 2 C17 HO71 CONECT C19 4 C7 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 O29 N29 CONECT O29 1 C29 CONECT N29 3 C29 C30 C31 CONECT C30 4 N29 H301 H302 H303 CONECT C31 4 N29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC41 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC71 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO71 1 O17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET AOE 93 HETNAM AOE N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-ME HETNAM 2 AOE THYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA HETNAM 3 AOE [A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE FORMUL AOE C34 H55 N1 O3 RESIDUE AOG 49 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N3 3 C3 HN31 HN32 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET AOG 49 HETNAM AOG 4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5 HETNAM 2 AOG -DIOL FORMUL AOG C14 H29 N1 O5 RESIDUE AOL 21 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C3 C5 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 C5 H1 CONECT O1 2 C1 HO1 CONECT C5 4 C4 C1 N5 H5 CONECT N5 3 C5 HN51 HN52 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET AOL 21 HETNAM AOL (1R,2R,3S,4S,5R)-5-AMINOCYCLOPENTANE-1,2,3,4-TETROL FORMUL AOL C5 H11 N1 O4 RESIDUE AOM 53 CONECT C1 4 C10 C2 HC11 HC12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17C CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C10 C4 C6 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C14 C7 C9 HC8 CONECT C9 4 C10 C11 C8 HC9 CONECT O3 2 C3 HO3 CONECT O17 2 C17 HO17 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17C 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HO3 1 O3 CONECT HO17 1 O17 END HET AOM 53 HETNAM AOM 5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL FORMUL AOM C19 H32 O2 RESIDUE AON 53 CONECT C1 4 C10 C2 HC11 HC12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17C CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C10 C4 C6 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C14 C7 C9 HC8 CONECT C9 4 C10 C11 C8 HC9 CONECT O3 2 C3 HO3 CONECT O17 2 C17 HO17 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17C 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HO3 1 O3 CONECT HO17 1 O17 END HET AON 53 HETNAM AON 5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL FORMUL AON C19 H32 O2 RESIDUE AOP 25 CONECT O1 1 C1 CONECT C1 3 O1 C2 H1 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 O4 HN3 CONECT O4 2 N3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AOP 25 HETNAM AOP PENTYLOXYAMINO-ACETALDEHYDE FORMUL AOP C7 H15 N1 O2 RESIDUE AOR 26 CONECT CA 4 C CB N1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD HNE1 HNE2 CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 H21 H22 H23 CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE1 1 NE CONECT HNE2 1 NE CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET AOR 26 HETNAM AOR N~2~-ACETYL-L-ORNITHINE FORMUL AOR C7 H14 N2 O3 RESIDUE AOS 24 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET AOS 24 HETNAM AOS D-ALLOSE FORMUL AOS C6 H12 O6 RESIDUE AP 28 CONECT N1 3 C1 HN1 HN2 CONECT C1 3 N1 C2 C1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C4 C11 CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C5A H5 CONECT C5A 3 C5 C6 C12 CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C9 C12 CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 C1 C10 C11 CONECT C11 3 C3A C1A C12 CONECT C12 3 C5A C8A C11 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET AP 28 HETNAM AP N-1-AMINOPYRENE FORMUL AP C16 H11 N1 RESIDUE AP0 76 CONECT O7N 2 C7N HO7 CONECT C7N 4 O7N C8N C3N H7 CONECT C8N 4 C7N H81 H82 H83 CONECT C3N 3 C7N C4N C2N CONECT C4N 4 C3N C5N H41 H42 CONECT C5N 3 C4N C6N H5 CONECT C6N 3 C5N N1N H6 CONECT C2N 3 C3N N1N H2 CONECT N1N 3 C6N C2N C1D CONECT C1D 4 N1N C2D O4D H1' CONECT C2D 4 C1D O2D C3D H14 CONECT O2D 2 C2D H15 CONECT C3D 4 C2D O3D C4D H12 CONECT O3D 2 C3D H13 CONECT O4D 2 C1D C4D CONECT C4D 4 C3D O4D C5D H4' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PN CONECT PN 4 O5D O1N O2N O3 CONECT O1N 1 PN CONECT O2N 2 PN HO2 CONECT O3 2 PN PA CONECT PA 4 O3 O1A O2A O5B CONECT O1A 1 PA CONECT O2A 2 PA H1 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H11 H12X CONECT C4B 4 C5B O4B C3B H3 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H4 CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H8 CONECT C3B 4 C4B C2B O3B H3' CONECT O3B 2 C3B H9 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H10 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H111 CONECT N1A 2 C6A C2A CONECT HO7 1 O7N CONECT H7 1 C7N CONECT H81 1 C8N CONECT H82 1 C8N CONECT H83 1 C8N CONECT H41 1 C4N CONECT H42 1 C4N CONECT H5 1 C5N CONECT H6 1 C6N CONECT H2 1 C2N CONECT H1' 1 C1D CONECT H14 1 C2D CONECT H15 1 O2D CONECT H12 1 C3D CONECT H13 1 O3D CONECT H4' 1 C4D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HO2 1 O2N CONECT H1 1 O2A CONECT H11 1 C5B CONECT H12X 1 C5B CONECT H3 1 C4B CONECT H4 1 C1B CONECT H2' 1 C2B CONECT H8 1 O2B CONECT H3' 1 C3B CONECT H9 1 O3B CONECT H10 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H111 1 C2A END HET AP0 76 HETNAM AP0 ACETYL PYRIDINE ADENINE DINUCLEOTIDE, REDUCED FORMUL AP0 C22 H32 N6 O14 P2 RESIDUE AP1 97 CONECT C1 3 C2 O43 O44 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41A H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT C8 3 C9 N7 O45 CONECT C9 4 C8 C10 C46 H9 CONECT C10 3 C9 C11 C47 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O17 CONECT C13 3 C12 C14 O48 CONECT C14 3 C13 O15 C47 CONECT O15 2 C14 C18 CONECT C16 4 C46 H161 H162 H163 CONECT O17 2 C12 C20 CONECT C18 4 O15 H181 H182 H183 CONECT C19 4 O48 H191 H192 H193 CONECT C20 4 O17 H201 H202 H203 CONECT C21 4 O50 H211 H212 H213 CONECT C22 3 C23 C25 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C35 H24 CONECT C25 3 C22 C26 C41 CONECT C26 4 C25 C27 O43 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 O49 CONECT C32 3 C31 C33 O50 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 3 C24 O36 C41 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40 CONECT C41 3 C25 C35 H41 CONECT C42 4 O49 H421 H422 H423 CONECT N7 3 C2 C6 C8 CONECT O43 2 C1 C26 CONECT O44 1 C1 CONECT O45 1 C8 CONECT C46 4 C9 C16 H461 H462 CONECT C47 3 C10 C14 H47 CONECT O48 2 C13 C19 CONECT O49 2 C31 C42 CONECT O50 2 C21 C32 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 O40 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 C47 END HET AP1 97 HETNAM AP1 {3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1-[2-(3,4,5-TRIMETHO HETNAM 2 AP1 XY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-PROPYL]-PH HETNAM 3 AP1 ENOXY}-ACETIC ACID FORMUL AP1 C38 H47 N1 O11 RESIDUE AP2 44 CONECT PB 4 O1B O2B O3B C3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT C3A 4 PB PA H3A1 H3A2 CONECT PA 4 C3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AP2 44 HETNAM AP2 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER FORMUL AP2 C11 H17 N5 O9 P2 RESIDUE AP3 37 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 4 C1 C21 C3 H2 CONECT C21 4 C2 O22 C9 C10 CONECT O22 2 C21 HOM CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C8 N7 H6 CONECT C8 3 C6 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 HO CONECT N7 3 C3 C6 HN7 CONECT C9 4 C21 H91 H92 H93 CONECT C10 4 C21 H101 H102 H103 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT HOM 1 O22 CONECT H3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H6 1 C6 CONECT HO 1 O82 CONECT HN7 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET AP3 37 HETNAM AP3 2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-TH HETNAM 2 AP3 IAZOLIDINE-4-CARBOXYLIC ACID FORMUL AP3 C11 H19 N1 O5 S1 RESIDUE AP4 25 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 C13 CONECT C6 4 N5 C7 C11 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C10 HN8 CONECT C10 3 N1 N8 C9 CONECT C9 3 C4 N5 C10 CONECT C11 4 C6 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 3 N5 O12 O14 CONECT O14 1 C13 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 END HET AP4 25 HETSYN AP4 5,6-CYCLIC-TETRAHYDROPTERIDINE HETNAM AP4 7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA-5,6,8,9B-TETRAAZA- HETNAM 2 AP4 CYCLOPENTA[A]NAPHTHALENE-1,9-DIONE FORMUL AP4 C8 H9 N5 O3 RESIDUE AP5 86 CONECT PA 4 O1A O2A O3A O5F CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD HOD2 CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E O5J CONECT O1E 1 PE CONECT O2E 2 PE HOE2 CONECT O5F 2 PA C5F CONECT C5F 4 O5F C4F H51A H52A CONECT C4F 4 C5F O4F C3F H4F CONECT O4F 2 C4F C1F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3A CONECT C2F 4 C3F O2F C1F H2F CONECT O2F 2 C2F HO2A CONECT C1F 4 O4F C2F N9A H1F CONECT N9A 3 C1F C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5J 2 PE C5J CONECT C5J 4 O5J C4J H51B H52B CONECT C4J 4 C5J O4J C3J H4J CONECT O4J 2 C4J C1J CONECT C3J 4 C4J O3J C2J H3J CONECT O3J 2 C3J HO3B CONECT C2J 4 C3J O2J C1J H2J CONECT O2J 2 C2J HO2B CONECT C1J 4 O4J C2J N9B H1J CONECT N9B 3 C1J C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B N6B N1B CONECT N6B 3 C6B H61B H62B CONECT N1B 2 C6B C2B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOD2 1 O2D CONECT HOE2 1 O2E CONECT H51A 1 C5F CONECT H52A 1 C5F CONECT H4F 1 C4F CONECT H3F 1 C3F CONECT HO3A 1 O3F CONECT H2F 1 C2F CONECT HO2A 1 O2F CONECT H1F 1 C1F CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51B 1 C5J CONECT H52B 1 C5J CONECT H4J 1 C4J CONECT H3J 1 C3J CONECT HO3B 1 O3J CONECT H2J 1 C2J CONECT HO2B 1 O2J CONECT H1J 1 C1J CONECT H8B 1 C8B CONECT H61B 1 N6B CONECT H62B 1 N6B CONECT H2B 1 C2B END HET AP5 86 HETNAM AP5 BIS(ADENOSINE)-5'-PENTAPHOSPHATE FORMUL AP5 C20 H29 N10 O22 P5 RESIDUE AP6 32 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C9 CONECT N4 3 C4 HN41 HN42 CONECT C9 3 C4 C10 N5 CONECT C10 3 N1 C9 N8 CONECT N5 3 C9 C6 HN5 CONECT C6 4 N5 C7 C11 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C10 C7 HN8 CONECT C11 3 C6 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C16 3 C11 C15 H16 CONECT C13 3 C12 C14 H13 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 END HET AP6 32 HETNAM AP6 2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAHYDROPTERIDINE FORMUL AP6 C12 H14 N6 RESIDUE AP7 38 CONECT C1' 4 N9 C2' O4' H1' CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C4 C8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'' H5' CONECT O5' 2 C5' P CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT P 4 O5' OP1 OP2 OP3 CONECT OP3 2 P HOP3 CONECT H1' 1 C1' CONECT H1 1 N1 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET AP7 38 HETNAM AP7 N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE FORMUL AP7 C10 H15 N5 O7 P1 1+ RESIDUE AP8 177 CONECT O13 1 C54 CONECT C54 3 O13 C55 O3 CONECT C55 4 C54 C56 N3 H55 CONECT C56 4 C55 O14 H561 H562 CONECT O14 2 C56 C57 CONECT C57 4 O14 H573 H572 H571 CONECT N3 3 C55 C59 C58 CONECT C59 4 N3 H593 H592 H591 CONECT C58 4 N3 H583 H582 H581 CONECT O3 2 C54 C7 CONECT C7 4 O3 C6 C8 H7 CONECT C6 4 C7 C5 H62 H61 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C23 CONECT C8 4 C7 C35 C9 H8 CONECT C35 4 C8 H353 H352 H351 CONECT C9 4 C8 O4 C10 H9 CONECT O4 2 C9 HO4 CONECT C10 4 C9 C36 C11 H10 CONECT C36 4 C10 H363 H362 H361 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 O5 C14 H13 CONECT O5 2 C13 C53 CONECT C53 4 O5 H533 H532 H531 CONECT C14 3 C13 C37 C15 CONECT C37 4 C14 H373 H372 H371 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C38 C18 H17 CONECT C38 4 C17 H383 H382 H381 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 O6 C20 H19 CONECT O6 2 C19 C52 CONECT C52 4 O6 H523 H522 H521 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 O2 C22 C24 H23 CONECT C24 4 C23 C39 C25 H24 CONECT C39 4 C24 H393 H392 H391 CONECT C25 4 C24 O7 C26 H25 CONECT O7 2 C25 HO7 CONECT C26 4 C25 C40 C27 H26 CONECT C40 4 C26 H403 H402 H401 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 O8 C30 H29 CONECT O8 2 C29 C47 CONECT C47 3 O8 C48 O12 CONECT C48 4 C47 C49 N2 H48 CONECT C49 4 C48 H493 H492 H491 CONECT N2 3 C48 C51 C50 CONECT C51 4 N2 H513 H512 H511 CONECT C50 4 N2 H503 H502 H501 CONECT O12 1 C47 CONECT C30 4 C29 C41 C31 H30 CONECT C41 4 C30 H413 H412 H411 CONECT C31 4 C30 O9 C32 H31 CONECT O9 2 C31 C45 CONECT C45 3 O9 O11 C46 CONECT O11 1 C45 CONECT C46 4 C45 H46 H462 H461 CONECT C32 4 C31 C42 C33 H32 CONECT C42 4 C32 H423 H422 H421 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 N1 H34 CONECT N1 3 C34 C44 C43 CONECT C44 4 N1 H443 H442 H441 CONECT C43 3 N1 O10 H43 CONECT O10 1 C43 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H573 1 C57 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H583 1 C58 CONECT H582 1 C58 CONECT H581 1 C58 CONECT H7 1 C7 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H353 1 C35 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT H363 1 C36 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H533 1 C53 CONECT H532 1 C53 CONECT H531 1 C53 CONECT H373 1 C37 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H383 1 C38 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H523 1 C52 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H393 1 C39 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H25 1 C25 CONECT HO7 1 O7 CONECT H26 1 C26 CONECT H403 1 C40 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H513 1 C51 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H503 1 C50 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H30 1 C30 CONECT H413 1 C41 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H31 1 C31 CONECT H46 1 C46 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H32 1 C32 CONECT H423 1 C42 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H43 1 C43 END HET AP8 177 HETSYN AP8 APLYRONINE A HETNAM AP8 (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R, HETNAM 2 AP8 9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[F HETNAM 3 AP8 ORMYL(METHYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC- HETNAM 4 AP8 10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAMET HETNAM 5 AP8 HYL-2-OXOOXACYCLOTETRACOSA-3,5,15,21-TETRAEN-8-YL N,N,O HETNAM 6 AP8 -TRIMETHYLSERINATE FORMUL AP8 C59 H101 N3 O14 RESIDUE AP9 54 CONECT O1 2 C15 HO1 CONECT C15 4 O1 C12 H151 H152 CONECT C12 4 C15 C13 N2 H12 CONECT C13 4 C12 C14 C16 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C16 4 C13 H161 H162 H163 CONECT N2 3 C12 C2 HN2 CONECT C2 3 N2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C9 CONECT C9 4 N9 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT C6 3 C5 N1 N6 CONECT N1 2 C2 C6 CONECT N6 3 C6 C1A HN6 CONECT C1A 3 N6 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A N10 C4A CONECT N10 3 C3A H11 H12A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A CL1 C6A CONECT CL1 1 C5A CONECT C6A 3 C1A C5A H6A CONECT HO1 1 O1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN6 1 N6 CONECT H2A 1 C2A CONECT H11 1 N10 CONECT H12A 1 N10 CONECT H4A 1 C4A CONECT H6A 1 C6A END HET AP9 54 HETSYN AP9 AMINOPURVALANOL HETNAM AP9 (2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL- HETNAM 2 AP9 9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL FORMUL AP9 C19 H26 Cl1 N7 O1 RESIDUE APA 25 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C4' N1 N2 CONECT N1 3 C HN11 HN12 CONECT N2 2 C HN2 CONECT HXT 1 OXT CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 END HET APA 25 HETNAM APA AMIDO PHENYL PYRUVIC ACID FORMUL APA C10 H10 N2 O3 RESIDUE APB 18 CONECT B 3 O1 O2 C1 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT C1 3 B C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C3 HN11 HN12 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET APB 18 HETNAM APB M-AMINOPHENYLBORONIC ACID FORMUL APB C6 H8 B1 N1 O2 RESIDUE APC 49 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B C3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A C3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT C3A 4 PB PA H3A1 H3A2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET APC 49 HETSYN APC ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE HETNAM APC DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER FORMUL APC C11 H18 N5 O12 P3 RESIDUE APD 26 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ C5 CONECT CZ 3 CE1 CE2 HZ CONECT C5 4 CE2 H5C1 H5C2 H5C3 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT HXT 1 OXT END HET APD 26 HETNAM APD 3-METHYLPHENYLALANINE FORMUL APD C10 H13 N1 O2 RESIDUE APE 25 CONECT N 3 CA H H2 CONECT CA 4 N CB NHO HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NHO 3 CA C HN CONECT C 3 NHO O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN 1 NHO CONECT HXT 1 OXT END HET APE 25 HETNAM APE (1-AMINO-2-PHENYL-ETHYL)-CARBAMIC ACID FORMUL APE C9 H12 N2 O2 RESIDUE APF 30 CONECT CN2 4 CN1 HC21 HC22 HC23 CONECT CN1 3 CN2 ON1 N3 CONECT ON1 1 CN1 CONECT N3 3 CN1 C3 HN3 CONECT C3 4 N3 C2 C4 H3 CONECT C2 3 C3 C1 O2 CONECT C1 4 C2 F11 F12 F13 CONECT C4 4 C3 CP1 H41 H42 CONECT O2 1 C2 CONECT F11 1 C1 CONECT F12 1 C1 CONECT F13 1 C1 CONECT CP1 3 C4 CP2 CP6 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT HC21 1 CN2 CONECT HC22 1 CN2 CONECT HC23 1 CN2 CONECT HN3 1 N3 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 END HET APF 30 HETNAM APF 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACET HETNAM 2 APF YL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) FORMUL APF C12 H12 F3 N1 O2 RESIDUE APG 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 4 C3 O17 C13 C14 CONECT O17 2 C12 HO17 CONECT C13 3 C12 O14 O15 CONECT C14 4 C12 H141 H142 H143 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO17 1 O17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HO15 1 O15 END HET APG 22 HETNAM APG ATROLACTIC ACID (2-PHENYL-LACTIC ACID) FORMUL APG C9 H10 O3 RESIDUE APH 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CF CONECT CF 3 CZ NG1 NG2 CONECT NG1 2 CF HG1 CONECT NG2 3 CF HG21 HG22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HG1 1 NG1 CONECT HG21 1 NG2 CONECT HG22 1 NG2 CONECT HXT 1 OXT END HET APH 28 HETSYN APH D-BETA(4-AMIDINOPHENYL)-ALANINE HETNAM APH P-AMIDINOPHENYL-3-ALANINE FORMUL APH C10 H13 N3 O2 RESIDUE API 27 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 N6 H6 CONECT C7 3 C6 O3 O4 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C7 CONECT O4 2 C7 HO4 CONECT N2 3 C2 HN21 HN22 CONECT N6 3 C6 HN61 HN62 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET API 27 HETNAM API 2,6-DIAMINOPIMELIC ACID FORMUL API C7 H14 N2 O4 RESIDUE APK 57 CONECT O 1 C CONECT C 3 O CA HC CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE P HZ CONECT P 4 NZ O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HC 1 C CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET APK 57 HETNAM APK 5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOS HETNAM 2 APK PHORYL]ADENOSINE FORMUL APK C16 H26 N7 O7 P1 RESIDUE APL 33 CONECT CN2 4 CN1 HC21 HC22 HC23 CONECT CN1 3 CN2 ON1 N3 CONECT ON1 1 CN1 CONECT N3 3 CN1 C3 HN3 CONECT C3 4 N3 C2 C4 H3 CONECT C2 4 C3 C1 OY OX CONECT C1 4 C2 F11 F12 F13 CONECT C4 4 C3 CP1 H41 H42 CONECT OY 2 C2 HY CONECT OX 2 C2 HX CONECT F11 1 C1 CONECT F12 1 C1 CONECT F13 1 C1 CONECT CP1 3 C4 CP2 CP6 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT HC21 1 CN2 CONECT HC22 1 CN2 CONECT HC23 1 CN2 CONECT HN3 1 N3 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HY 1 OY CONECT HX 1 OX CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 END HET APL 33 HETNAM APL N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETA HETNAM 2 APL MIDE FORMUL APL C12 H14 F3 N1 O3 RESIDUE APM 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ CF CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CF 3 CE1 NG1 NG2 CONECT NG1 2 CF HG1 CONECT NG2 3 CF HG21 HG22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HG1 1 NG1 CONECT HG21 1 NG2 CONECT HG22 1 NG2 CONECT HXT 1 OXT END HET APM 28 HETNAM APM M-AMIDINOPHENYL-3-ALANINE FORMUL APM C10 H13 N3 O2 RESIDUE APN 37 CONECT C8' 4 C7' N9 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N9 3 C8' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET APN 37 HETNAM APN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE FORMUL APN C11 H16 N7 O3 1+ RESIDUE APO 18 CONECT C1 4 N2 C3 C6 HC1 CONECT N2 3 C1 HN21 HN22 CONECT C3 3 C1 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C6 4 C1 P7 HC61 HC62 CONECT P7 4 C6 O8 O9 O10 CONECT O8 2 P7 HO8 CONECT O9 2 P7 HO9 CONECT O10 1 P7 CONECT HC1 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO5 1 O5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET APO 18 HETNAM APO D-2-AMINO-3-PHOSPHONO-PROPIONIC ACID FORMUL APO C3 H8 N1 O5 P1 RESIDUE APP 25 CONECT N1 3 C C2 C6 CONECT C 3 N1 O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT C2 4 N1 C' C3 H2 CONECT C' 3 C2 O1 O2 CONECT O1 1 C' CONECT O2 2 C' HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET APP 25 HETNAM APP 1-ACETYL-2-CARBOXYPIPERIDINE FORMUL APP C8 H13 N1 O3 RESIDUE APQ 34 CONECT C10 4 C11 S1 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT S1 2 C10 C9 CONECT C9 4 S1 C2 H91 H92 CONECT C2 3 C9 C3 C1 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N1 N2 CONECT N1 3 C8 C7 HN11 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 N4 C1 CONECT N4 3 C6 HN41 HN42 CONECT C1 3 C2 C6 H11 CONECT N2 3 C8 HN21 HN22 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN11 1 N1 CONECT H51 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H11 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET APQ 34 HETNAM APQ 2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE FORMUL APQ C12 H16 N4 O1 S1 RESIDUE APR 59 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H'1 CONECT C2' 4 C1' O2' C3' H'2 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H'3 CONECT O3' 2 C3' HO'3 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H'4 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O5D CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O5D 2 PB C5D CONECT C5D 4 O5D C4D H5R1 H5R2 CONECT O4D 2 C1D C4D CONECT O1D 2 C1D HOR1 CONECT C1D 4 O4D O1D C2D HR'1 CONECT O2D 2 C2D HOR2 CONECT C2D 4 C1D O2D C3D HR'2 CONECT O3D 2 C3D HOR3 CONECT C3D 4 C2D O3D C4D HR'3 CONECT C4D 4 C5D O4D C3D HR'4 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H'1 1 C1' CONECT H'2 1 C2' CONECT HO'2 1 O2' CONECT H'3 1 C3' CONECT HO'3 1 O3' CONECT H'4 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H5R1 1 C5D CONECT H5R2 1 C5D CONECT HOR1 1 O1D CONECT HR'1 1 C1D CONECT HOR2 1 O2D CONECT HR'2 1 C2D CONECT HOR3 1 O3D CONECT HR'3 1 C3D CONECT HR'4 1 C4D END HET APR 59 HETNAM APR ADENOSINE-5-DIPHOSPHORIBOSE FORMUL APR C15 H23 N5 O14 P2 RESIDUE APS 25 CONECT C7 4 C8 N4 H72 H71 CONECT C8 4 C7 O1 C9 H8 CONECT O1 2 C8 H1 CONECT C9 4 C8 H93 H92 H91 CONECT C4 3 C3 N4 N1 CONECT C3 3 C4 C2 N3 CONECT C2 3 C3 N2 N5 CONECT N2 2 C2 C1 CONECT C1 3 N2 N1 H1C1 CONECT N5 3 C2 H52 H51 CONECT N4 3 C7 C4 C6 CONECT N3 2 C3 C6 CONECT C6 3 N4 N3 H6 CONECT N1 2 C4 C1 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 C8 CONECT H1 1 O1 CONECT H93 1 C9 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H1C1 1 C1 CONECT H52 1 N5 CONECT H51 1 N5 CONECT H6 1 C6 END HET APS 25 HETNAM APS 9-HYDROXYPROPYLADENINE, S-ISOMER FORMUL APS C8 H11 N5 O1 RESIDUE APT 36 CONECT C8 4 C13 N4 H82 H81 CONECT N9 2 C9 C14 CONECT C9 3 N9 N3 C12 CONECT N3 3 C9 C10 H3 CONECT C10 3 N3 N2 N1 CONECT N2 3 C10 H21 H22 CONECT N1 2 C10 C11 CONECT C11 3 N1 O6 C12 CONECT O6 2 C11 HO6 CONECT C12 3 C9 C11 N7 CONECT N7 2 C12 C13 CONECT C13 3 C8 N7 C14 CONECT C14 3 N9 C13 H9 CONECT N4 3 C8 C6 HN4 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N4 C1 C5 CONECT C7 3 C3 O2 O3 CONECT O2 2 C7 HO2 CONECT O3 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H3 1 N3 CONECT H21 1 N2 CONECT H22 1 N2 CONECT HO6 1 O6 CONECT H9 1 C14 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 END HET APT 36 HETSYN APT PTERIC ACID HETNAM APT 2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PT HETNAM 2 APT ERIDIN-1-IUM FORMUL APT C14 H13 N6 O3 1+ RESIDUE APU 68 CONECT PA 4 O1A O2A O3B O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 C5B HO5A CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 PA C3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1U 3 C2U C6U C1D CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U H3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT C1D 4 N1U C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D PU CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O5D 2 PA C5D CONECT C5D 4 C4D O5D H51U H52U CONECT PU 4 O3D O1X O2X O3X CONECT O1X 1 PU CONECT O2X 2 PU HO2U CONECT O3X 2 PU HO3U CONECT HOA2 1 O2A CONECT HO5A 1 O5B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H51U 1 C5D CONECT H52U 1 C5D CONECT HO2U 1 O2X CONECT HO3U 1 O3X END HET APU 68 HETNAM APU ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE FORMUL APU C19 H25 N7 O15 P2 RESIDUE APV 43 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 N29 H16 CONECT S17 2 C16 C32 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT N29 3 C13 C16 C30 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 S17 C30 C33 H32 CONECT C33 4 C32 O32 H331 H332 CONECT O42 1 C31 CONECT O32 2 C33 HA CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H16 1 C16 CONECT H20 1 O20 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HA 1 O32 CONECT H43 1 O43 END HET APV 43 HETSYN APV ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N HETNAM APV 6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7- HETNAM 2 APV OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACI HETNAM 3 APV D FORMUL APV C13 H19 N3 O7 S1 RESIDUE APW 42 CONECT MG 2 O2A O2B CONECT O2A 2 MG PA CONECT PA 4 O2A O1A O3A O5' CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B N3B CONECT O1B 1 PB CONECT O2B 2 MG PB CONECT N3B 3 PB H3B1 H3B2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H3B1 1 N3B CONECT H3B2 1 N3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET APW 42 HETSYN APW MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE HETNAM APW {5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(H HETNAM 2 APW YDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM FORMUL APW C10 H14 Mg1 N6 O9 P2 RESIDUE APX 69 CONECT PM 4 O6M O7M O3N O5M CONECT O6M 1 PM CONECT O7M 2 PM HOM7 CONECT O3N 2 PM PA CONECT O5M 2 PM C5M CONECT C5M 4 O5M C4M H5M2 H5M1 CONECT C4M 4 C5M O4M C3M H4M CONECT O4M 2 C4M C1M CONECT C3M 4 C4M O3M C2M H3M CONECT O3M 2 C3M H3O1 CONECT C2M 4 C3M O2M C1M H2M CONECT O2M 2 C2M H2O1 CONECT C1M 4 O4M C2M O1N H1M CONECT O1N 2 C1M H1N CONECT PA 4 O3N O6B O7B O5B CONECT O6B 1 PA CONECT O7B 2 PA HOB7 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B2 H5B1 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B H3O2 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2 CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 4 C4A C2A H3A HN3A CONECT C2A 4 N3A N1A HC2A H2A CONECT N1A 3 C2A C6A H1A CONECT C6A 4 N1A C5A N6A HC6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N6A 3 C6A H6A2 H6A1 CONECT P2 4 O2B OP1 OP2 OP3 CONECT OP1 1 P2 CONECT OP2 2 P2 HOP2 CONECT OP3 2 P2 HOP3 CONECT HC2A 1 C2A CONECT HOM7 1 O7M CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT H4M 1 C4M CONECT H3M 1 C3M CONECT H3O1 1 O3M CONECT H2M 1 C2M CONECT H2O1 1 O2M CONECT H1M 1 C1M CONECT H1N 1 O1N CONECT HOB7 1 O7B CONECT H5B2 1 C5B CONECT H5B1 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H3O2 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H3A 1 N3A CONECT HN3A 1 N3A CONECT H2A 1 C2A CONECT H1A 1 N1A CONECT HC6A 1 C6A CONECT H8A 1 C8A CONECT H6A2 1 N6A CONECT H6A1 1 N6A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET APX 69 HETNAM APX 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE FORMUL APX C15 H29 N5 O17 P3 1+ RESIDUE APY 16 CONECT N 3 CM HN1 HN2 CONECT CM 4 N C2 HM1 HM2 CONECT C2 3 CM C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C2 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET APY 16 HETNAM APY 2-AMINOMETHYL-PYRIDINE FORMUL APY C6 H8 N2 RESIDUE APZ 20 CONECT N10 3 C5 N7 H10 CONECT C5 3 N10 O11 C2 CONECT O11 1 C5 CONECT C2 3 C5 C6 C1 CONECT C6 3 C2 C12 H6 CONECT C12 3 C6 C9 H12 CONECT C9 3 C12 C4 N13 CONECT C4 3 C9 C1 H4 CONECT C1 3 C2 C4 C3 CONECT C3 3 C1 O8 N7 CONECT O8 1 C3 CONECT N7 3 N10 C3 H7 CONECT N13 3 C9 H131 H132 CONECT H10 1 N10 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H4 1 C4 CONECT H7 1 N7 CONECT H131 1 N13 CONECT H132 1 N13 END HET APZ 20 HETNAM APZ 4-AMINOPHTHALHYDRAZIDE FORMUL APZ C8 H7 N3 O2 RESIDUE AQ4 52 CONECT C1 2 C2 H1 CONECT C2 2 C1 C3 CONECT C3 3 C2 C4 C22 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 N1 C20 CONECT N1 3 C5 C6 H3 CONECT C6 3 N1 C7 N3 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 O1 C13 CONECT O1 2 C9 C10 CONECT C10 4 O1 C11 H5 H6 CONECT C11 4 C10 O2 H7 H8 CONECT O2 2 C11 C12 CONECT C12 4 O2 H9 H10 H11 CONECT C13 3 C9 O3 C17 CONECT O3 2 C13 C14 CONECT C14 4 O3 C15 H12 H13 CONECT C15 4 C14 O4 H14 H15 CONECT O4 2 C15 C16 CONECT C16 4 O4 H16 H17 H18 CONECT C17 3 C13 C18 H19 CONECT C18 3 C7 C17 N2 CONECT N2 2 C18 C19 CONECT C19 3 N2 N3 H20 CONECT N3 2 C6 C19 CONECT C20 3 C5 C21 H21 CONECT C21 3 C20 C22 H22 CONECT C22 3 C3 C21 H23 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 N1 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C22 END HET AQ4 52 HETSYN AQ4 ERLOTINIB HETNAM AQ4 [6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLP HETNAM 2 AQ4 HENYL)AMINE FORMUL AQ4 C22 H23 N3 O4 RESIDUE AQO 19 CONECT C1 3 C2 C12 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 N5 C11 CONECT N5 2 C4 C6 CONECT C6 3 N5 N7 N8 CONECT N7 3 C6 H71 H72 CONECT N8 3 C6 C9 H8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C4 C9 C12 CONECT C12 3 C1 C11 H12 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H8 1 N8 CONECT H12 1 C12 END HET AQO 19 HETNAM AQO 2-AMINOQUINAZOLIN-4(3H)-ONE FORMUL AQO C8 H7 N3 O1 RESIDUE AQP 52 CONECT N6 3 C6 HN61 HN62 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT N9 3 C4 C8 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C6 C4 N7 CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O2B 2 PB H2B CONECT O1B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O1G O3G CONECT O2G 2 PG H2G CONECT O1G 1 PG CONECT O3G 2 PG PD CONECT PD 4 O3G O2D O1D O3D CONECT O2D 2 PD H2D CONECT O1D 2 PD H1D CONECT O3D 1 PD CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' H3 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1A 1 O1A CONECT H2B 1 O2B CONECT H2G 1 O2G CONECT H2D 1 O2D CONECT H1D 1 O1D CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H3 1 O2' END HET AQP 52 HETNAM AQP ADENOSINE-5'-TETRAPHOSPHATE FORMUL AQP C10 H17 N5 O16 P4 RESIDUE AQS 53 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C16 H9 CONECT C16 3 C9 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT S1 4 C3 O1S O2S N1 CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT N1 3 S1 C1A C1B CONECT C1A 4 N1 C2A HA11 HA12 CONECT C2A 4 C1A C3A HA21 HA22 CONECT C3A 4 C2A N3A HA31 HA32 CONECT N3A 4 C3A HNA1 HNA2 HNA3 CONECT C1B 4 N1 C2B HB11 HB12 CONECT C2B 4 C1B C3B HB21 HB22 CONECT C3B 4 C2B N3B HB31 HB32 CONECT N3B 4 C3B HNB1 HNB2 HNB3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HA11 1 C1A CONECT HA12 1 C1A CONECT HA21 1 C2A CONECT HA22 1 C2A CONECT HA31 1 C3A CONECT HA32 1 C3A CONECT HNA1 1 N3A CONECT HNA2 1 N3A CONECT HNA3 1 N3A CONECT HB11 1 C1B CONECT HB12 1 C1B CONECT HB21 1 C2B CONECT HB22 1 C2B CONECT HB31 1 C3B CONECT HB32 1 C3B CONECT HNB1 1 N3B CONECT HNB2 1 N3B CONECT HNB3 1 N3B END HET AQS 53 HETNAM AQS N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE FORMUL AQS C20 H25 N3 O4 S1 2+ RESIDUE AQZ 80 CONECT C1 4 O2 H11 H12A H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C35 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C33 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 C33 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 C12 C31 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C29 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 N23 CONECT C22 3 C17 C21 H22 CONECT N23 3 C21 C24 C28 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 N23 C27 H281 H282 CONECT C29 3 C13 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C11 C30 C32 CONECT C32 4 C31 H321 H322 H323 CONECT C33 3 C5 C9 C34 CONECT C34 3 C33 C35 H341 CONECT C35 3 C3 C34 O36 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 N39 H381 H382 CONECT N39 3 C38 C40 C43 CONECT C40 4 N39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 N39 C42 H431 H432 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 END HET AQZ 80 HETNAM AQZ N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN- HETNAM 2 AQZ 4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINA HETNAM 3 AQZ MIDE FORMUL AQZ C32 H37 N7 O4 RESIDUE AR 1 END HET AR 1 HETNAM AR ARGON FORMUL AR Ar1 RESIDUE AR1 63 CONECT CA 3 OA N1 HA CONECT OA 1 CA CONECT N1 3 CA C11 HN1 CONECT C11 3 N1 N21 C51 CONECT N21 2 C11 C31 CONECT C31 3 N21 N41 C1 CONECT N41 3 C31 CN1 C51 CONECT CN1 4 N41 HN11 HN12 HN13 CONECT C51 3 C11 N41 H51 CONECT C1 3 C31 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C12 HN2 CONECT C12 3 N2 N22 C52 CONECT N22 2 C12 C32 CONECT C32 3 N22 N42 C2 CONECT N42 3 C32 CN2 C52 CONECT CN2 4 N42 HN21 HN22 HN23 CONECT C52 3 C12 N42 H52 CONECT C2 3 C32 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C13 HN3 CONECT C13 3 N3 N23 C53 CONECT N23 2 C13 C33 CONECT C33 3 N23 N43 C3 CONECT N43 3 C33 CN3 C53 CONECT CN3 4 N43 HN31 HN32 HN33 CONECT C53 3 C13 N43 H53 CONECT C3 3 C33 O3 NT CONECT O3 1 C3 CONECT NT 3 C3 C1T HT CONECT C1T 4 NT C2T H1T1 H1T2 CONECT C2T 4 C1T N3T H2T1 H2T2 CONECT N3T 4 C2T CNT CMT HNT CONECT CNT 4 N3T HNT1 HNT2 HNT3 CONECT CMT 4 N3T HMT1 HMT2 HMT3 CONECT HA 1 CA CONECT HN1 1 N1 CONECT HN11 1 CN1 CONECT HN12 1 CN1 CONECT HN13 1 CN1 CONECT H51 1 C51 CONECT HN2 1 N2 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 CONECT H52 1 C52 CONECT HN3 1 N3 CONECT HN31 1 CN3 CONECT HN32 1 CN3 CONECT HN33 1 CN3 CONECT H53 1 C53 CONECT HT 1 NT CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT HNT 1 N3T CONECT HNT1 1 CNT CONECT HNT2 1 CNT CONECT HNT3 1 CNT CONECT HMT1 1 CMT CONECT HMT2 1 CMT CONECT HMT3 1 CMT END HET AR1 63 HETSYN AR1 TRI-IMIDAZOLE DNA MINOR GROOVE BINDER; AR-1-144 HETNAM AR1 (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARB HETNAM 2 AR1 ONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1 HETNAM 3 AR1 -METHYL-1H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL HETNAM 4 AR1 -AMMONIUM FORMUL AR1 C20 H28 N11 O4 1+ RESIDUE AR2 40 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT N5 2 C5 C61 CONECT S5 2 C5 C62 CONECT C5 3 N5 S5 C CONECT C61 3 N5 C62 C66 CONECT C62 3 S5 C61 C63 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 C1 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT C1 3 C64 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO21 CONECT O 1 C CONECT C 3 CA C5 O CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H66 1 C66 CONECT HO21 1 O2 END HET AR2 40 HETNAM AR2 ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC ACID FORMUL AR2 C14 H17 N5 O3 S1 RESIDUE AR3 30 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C2' 4 C1' O1 C3' H2' CONECT O1 2 C2' HO1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H2' 1 C2' CONECT HO1 1 O1 CONECT H3' 1 C3' CONECT H1 1 O3' END HET AR3 30 HETSYN AR3 1-BETA-D-ARABINOFURANOSYLCYTOSINE; ARA-C HETNAM AR3 CYTARABINE FORMUL AR3 C9 H13 N3 O5 RESIDUE AR4 38 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG OE1 OE2 HD CONECT OE1 2 CD HE1 CONECT OE2 2 CD C1' CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 OE2 O4' C2' H1' CONECT C2' 4 C1' F2' C3' O2' CONECT F2' 1 C2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3'1 CONECT O 1 C CONECT O2' 2 C2' HO2' CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 CD CONECT HE1 1 OE1 CONECT HO 1 OXT CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3'1 1 O3' CONECT HO2' 1 O2' END HET AR4 38 HETSYN AR4 MODIFIED RIBOSYLATED GLUTAMYL ESTER HETNAM AR4 2-AMINO-5-(3-FLUORO-3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRA HETNAM 2 AR4 HYDRO-FURAN-2-YLOXY)-5-HYDROXY-PENTANOIC ACID FORMUL AR4 C10 H18 F1 N1 O8 RESIDUE ARA 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET ARA 20 HETNAM ARA ALPHA-L-ARABINOSE FORMUL ARA C5 H10 O5 RESIDUE ARB 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET ARB 20 HETNAM ARB BETA-L-ARABINOSE FORMUL ARB C5 H10 O5 RESIDUE ARC 63 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET ARC 63 HETNAM ARC 3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL FORMUL ARC C20 H42 O1 RESIDUE ARD 150 CONECT O1 2 C1 C33 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C2 C6 C7 CONECT C7 3 N1 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 C10 O5 O6 CONECT C10 4 C9 C11 C42 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 O5 C14 H13 CONECT O5 2 C9 C13 CONECT O6 2 C9 HO6 CONECT C42 4 C10 H421 H422 H423 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C49 C16 H15 CONECT C49 3 C15 C54 S1 CONECT C16 3 C15 C43 C17 CONECT C43 4 C16 H431 H432 H433 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 4 C21 C44 C23 H22 CONECT C44 4 C22 H441 H442 H443 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C45 C25 H24 CONECT C45 4 C24 H451 H452 H453 CONECT C25 3 C24 O8 C26 CONECT O8 1 C25 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C26 C50 CONECT C50 4 O9 H501 H502 H503 CONECT C27 4 C26 O10 C28 H27 CONECT O10 2 C27 HO1 CONECT C28 3 C27 C46 C29 CONECT C46 4 C28 H461 H462 H463 CONECT C29 3 C28 C30 H29 CONECT C30 4 C29 C47 C31 H30 CONECT C47 4 C30 H471 H472 H473 CONECT C31 3 C30 O11 C32 CONECT O11 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O1 C32 C34 H33 CONECT C34 4 C33 C48 C35 H34 CONECT C48 4 C34 H481 H482 H483 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 C41 H36 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 O12 C39 H38 CONECT O12 2 C38 C51 CONECT C51 4 O12 H511 H512 H513 CONECT C39 4 C38 O13 C40 H39 CONECT O13 2 C39 HO' CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C36 C40 H411 H412 CONECT C52 3 C53 C55 S1 CONECT C53 3 C52 C54 H53 CONECT C54 3 C49 C53 H54 CONECT C55 4 C52 H551 H552 H553 CONECT S1 2 C49 C52 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT HO6 1 O6 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H26 1 C26 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H27 1 C27 CONECT HO1 1 O10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H39 1 C39 CONECT HO' 1 O13 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 END HET ARD 150 HETSYN ARD RAPAMYCIN IMMUNOSUPPRESSANT DRUG HETNAM ARD C15-(R)-METHYLTHIENYL RAPAMYCIN FORMUL ARD C55 H81 N1 O12 S1 RESIDUE ARE 108 CONECT C1A 4 C2A O5A O4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A H9 CONECT O3A 2 C3A H8 CONECT O4A 2 C4A H7 CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H6A CONECT C1B 4 C2B O5B O4H H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B H11 CONECT O3B 2 C3B H10 CONECT O4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1C 4 C2C O5C O4G H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C N4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C H6C1 H6C2 H6C3 CONECT O2C 2 C2C H4 CONECT O3C 2 C3C H5 CONECT O5C 2 C1C C5C CONECT N4C 3 C4C C1H H6 CONECT C1H 4 N4C C2H C6H H1H CONECT C2H 4 C1H C3H O2H H2H CONECT C3H 4 C2H C4H O3H H3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 3 C4H C6H C7H CONECT C6H 3 C1H C5H H6H CONECT C7H 4 C5H O7H H7H1 H7H2 CONECT O2H 2 C2H H13 CONECT O3H 2 C3H H12 CONECT O4H 2 C1B C4H CONECT O7H 2 C7H H7H CONECT C1G 4 C2G O1G O5G H1G CONECT C2G 4 C1G C3G O2G H2G CONECT C3G 4 C2G C4G O3G H3G CONECT C4G 4 C3G C5G O4G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G O6G H6G1 H6G2 CONECT O1G 2 C1G H3 CONECT O2G 2 C2G H2 CONECT O3G 2 C3G H1 CONECT O4G 2 C1C C4G CONECT O5G 2 C1G C5G CONECT O6G 2 C6G H6G CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H9 1 O2A CONECT H8 1 O3A CONECT H7 1 O4A CONECT H6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H11 1 O2B CONECT H10 1 O3B CONECT H6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H4 1 O2C CONECT H5 1 O3C CONECT H6 1 N4C CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H6H 1 C6H CONECT H7H1 1 C7H CONECT H7H2 1 C7H CONECT H13 1 O2H CONECT H12 1 O3H CONECT H7H 1 O7H CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT H3G 1 C3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H3 1 O1G CONECT H2 1 O2G CONECT H1 1 O3G CONECT H6G 1 O6G END HET ARE 108 HETSYN ARE 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL HETSYN 2 ARE )OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL HETSYN 3 ARE ]AMINO}HEXOPYRANOSYL)HEXOPYRANOSE HETNAM ARE ACARBOSE DERIVED PENTASACCHARIDE FORMUL ARE C31 H53 N1 O23 RESIDUE ARF 6 CONECT N 3 C HN1 HN2 CONECT C 3 N O H CONECT O 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT H 1 C END HET ARF 6 HETNAM ARF FORMAMIDE FORMUL ARF C1 H3 N1 O1 RESIDUE ARG 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET ARG 27 HETNAM ARG ARGININE FORMUL ARG C6 H15 N4 O2 1+ RESIDUE ARH 42 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 N12 CONECT N7 3 C3 C8 C25 CONECT C8 3 N7 C9 C32 CONECT C9 3 C4 C8 C33 CONECT O10 1 C5 CONECT O11 1 C2 CONECT N12 3 C6 C13 C14 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 N12 C13 C17 HC41 CONECT C17 4 C14 H171 H172 H173 CONECT C25 4 N7 H251 H252 H253 CONECT C32 3 C8 C38 C42 CONECT C33 4 C9 O34 H331 H332 CONECT O34 2 C33 HO43 CONECT C38 3 C32 C39 HC83 CONECT C39 3 C38 C40 HC93 CONECT C40 3 C39 C41 HC04 CONECT C41 3 C40 C42 HC14 CONECT C42 3 C32 C41 HC24 CONECT HC1 1 C1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HC41 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HO43 1 O34 CONECT HC83 1 C38 CONECT HC93 1 C39 CONECT HC04 1 C40 CONECT HC14 1 C41 CONECT HC24 1 C42 END HET ARH 42 HETSYN ARH ARH019 HETNAM ARH 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2- HETNAM 2 ARH PHENYL-1H-INDOLE-4,7-DIONE FORMUL ARH C19 H18 N2 O3 RESIDUE ARI 26 CONECT OGL 2 C1 HOG CONECT C1 4 OGL C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 H41 H42 H43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 C4 O1 C6 H5 CONECT O1 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H41 1 CME CONECT H42 1 CME CONECT H43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET ARI 26 HETNAM ARI [O4]-ACETOXY-2,3-DIDEOXYFUCOSE FORMUL ARI C8 H14 O4 RESIDUE ARL 57 CONECT C16 4 C9 H161 H162 H163 CONECT C9 3 C16 C13 C14 CONECT C13 3 C9 C8 H13 CONECT C8 3 C13 C44 H8 CONECT C44 3 C8 C42 H44 CONECT C42 3 C44 C7 C3 CONECT C7 4 C42 H71 H72 H73 CONECT C3 3 C42 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C23 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C10 CONECT C2 3 C3 C1 H2 CONECT C10 4 C1 C11 C15 C19 CONECT C11 4 C10 H111 H112 H113 CONECT C15 4 C10 H151 H152 H153 CONECT C19 4 C10 H191 H192 H193 CONECT C23 4 C5 C24 C28 C32 CONECT C24 4 C23 H241 H242 H243 CONECT C28 4 C23 H281 H282 H283 CONECT C32 4 C23 H321 H322 H323 CONECT C14 3 C9 C12 H14 CONECT C12 3 C14 O2 O3 CONECT O2 2 C12 HO2 CONECT O3 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H44 1 C44 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H14 1 C14 CONECT HO2 1 O2 END HET ARL 57 HETNAM ARL 7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC HETNAM 2 ARL ACID FORMUL ARL C23 H32 O2 RESIDUE ARM 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET ARM 28 HETNAM ARM DEOXY-METHYL-ARGININE FORMUL ARM C7 H16 N4 O1 RESIDUE ARN 16 CONECT N 2 C1 HN1 CONECT C1 3 N C2 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 CA H31 H32 CONECT CA 4 C3 C HCA1 HCA2 CONECT C 3 CA O HC1 CONECT O 1 C CONECT HN1 1 N CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HC1 1 C END HET ARN 16 HETNAM ARN 1-IMINO-5-PENTANONE FORMUL ARN C5 H9 N1 O1 RESIDUE ARO 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB OH CD HG CONECT OH 2 CG HH CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HH 1 OH CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET ARO 28 HETNAM ARO C-GAMMA-HYDROXY ARGININE FORMUL ARO C6 H15 N4 O3 1+ RESIDUE ARP 25 CONECT C7 4 C8 N4 H72 H71 CONECT C8 4 C7 O1 C9 H8 CONECT O1 2 C8 H1 CONECT C9 4 C8 H93 H92 H91 CONECT C4 3 C3 N4 N1 CONECT C3 3 C4 C2 N3 CONECT C2 3 C3 N2 N5 CONECT N2 2 C2 C1 CONECT C1 3 N2 N1 H1C1 CONECT N5 3 C2 H52 H51 CONECT N4 3 C7 C4 C6 CONECT N3 2 C3 C6 CONECT C6 3 N4 N3 H6 CONECT N1 2 C4 C1 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 C8 CONECT H1 1 O1 CONECT H93 1 C9 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H1C1 1 C1 CONECT H52 1 N5 CONECT H51 1 N5 CONECT H6 1 C6 END HET ARP 25 HETNAM ARP 9-HYDROXYPROPYLADENINE, R-ISOMER FORMUL ARP C8 H11 N5 O1 RESIDUE ARQ 75 CONECT C1 4 C2 C3 C4 O4 CONECT C2 4 C1 H21A H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT C4 4 C1 H41 H42 H43 CONECT O4 2 C1 C30 CONECT C30 3 O4 O3 N1 CONECT O3 1 C30 CONECT N1 3 C30 C5 HN1 CONECT C5 4 N1 C6 C13 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C7 C12 H11 CONECT C12 3 C10 C11 H12 CONECT C13 4 C5 O1 C14 H13 CONECT O1 2 C13 HO1 CONECT C14 4 C13 N2 H141 H142 CONECT N2 4 C14 C22 C15 N3 CONECT C22 4 N2 H221 H222 H223 CONECT C15 4 N2 C16 H151 H152 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C21 H19 CONECT C20 3 C16 C21 H20 CONECT C21 3 C19 C20 H21 CONECT N3 3 N2 C23 HN3 CONECT C23 3 N3 O2 C27 CONECT O2 1 C23 CONECT C27 3 C23 C26 C28 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C29 H24 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO1 1 O1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN3 1 N3 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 END HET ARQ 75 HETNAM ARQ BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL HETNAM 2 ARQ -OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM FORMUL ARQ C30 H38 N3 O4 1+ RESIDUE ARR 45 CONECT S 2 C1 C4 CONECT C1 3 S C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 N3 N1 CONECT N3 2 C5 HN3 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 C10 C7 CONECT C10 3 C6 C11 H10 CONECT C11 3 C10 C9 H11 CONECT C9 3 C11 C8 C12 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 N2 H131 H132 CONECT N2 3 C13 C14 HN2 CONECT C14 4 N2 C15 H141 H142 CONECT C15 3 C14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 CL CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT CL 1 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN2 1 N2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET ARR 45 HETSYN ARR N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-TH HETSYN 2 ARR IOPHECARBOXAMIDINE HETNAM ARR N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2 HETNAM 2 ARR -CARBOXIMIDAMIDE FORMUL ARR C20 H20 Cl1 N3 S1 RESIDUE ARS 1 END HET ARS 1 HETNAM ARS ARSENIC FORMUL ARS As1 RESIDUE ART 5 CONECT AS 4 O1 O2 O3 O4 CONECT O1 1 AS CONECT O2 1 AS CONECT O3 1 AS CONECT O4 1 AS END HET ART 5 HETNAM ART ARSENATE FORMUL ART As1 O4 3- RESIDUE ARV 34 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ C1 HH2 CONECT OXT 2 C HXT CONECT C1 4 NH2 C2 HC11 HC12 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 HC31 HC32 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH2 1 NH2 CONECT HXT 1 OXT CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 END HET ARV 34 HETNAM ARV 5-N-ALLYL-ARGININE FORMUL ARV C9 H19 N4 O2 1+ RESIDUE ARW 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 HA CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H5C1 H5C2 CONECT O1 2 C1 CM CONECT O2 2 C2 H2 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT CM 4 O1 HMC1 HMC2 HMC3 CONECT H1 1 C1 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H2 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET ARW 23 HETNAM ARW METHYL BETA-D-ARABINOPYRANOSIDE FORMUL ARW C6 H12 O5 RESIDUE ARY 119 CONECT C50 4 C51 C48 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 C59 H57 CONECT C58 4 C57 H581 H582 H583 CONECT C59 4 C57 H591 H592 H593 CONECT C48 4 C50 C46 H481 H482 CONECT C46 3 C48 O47 N1 CONECT O47 1 C46 CONECT N1 3 C46 C49 C2 CONECT C49 4 N1 H491 H492 H493 CONECT C2 4 N1 C3 C5 H2 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 HO4 CONECT C5 3 C2 O6 N7 CONECT O6 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C18 CONECT C17 4 N16 H171 H172 H173 CONECT C18 4 N16 C26 C19 H18 CONECT C26 3 C18 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 3 C29 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C43 C35 H34 CONECT C43 3 C34 O45 O44 CONECT O45 2 C43 H45 CONECT O44 1 C43 CONECT C35 4 C34 C36 H351 H352 CONECT C36 3 C35 C38 C37 CONECT C38 3 C36 C40 H38 CONECT C37 3 C36 C39 H37 CONECT C39 3 C37 C41 H39 CONECT C41 3 C39 O42 C40 CONECT O42 2 C41 H42 CONECT C40 3 C38 C41 C22 CONECT C22 3 C40 C20 C24 CONECT C20 3 C22 C19 H20 CONECT C19 3 C18 C20 C21 CONECT C21 3 C19 C23 H21 CONECT C23 3 C21 C24 H23 CONECT C24 3 C22 C23 O25 CONECT O25 2 C24 H25 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H57 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO4 1 O4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H33 1 N33 CONECT H34 1 C34 CONECT H45 1 O45 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H42 1 O42 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 O25 END HET ARY 119 HETSYN ARY N-METHYL-N-(10-METHYLUNDECANOYL)-D-SERYL-L-ALANYL-N~1~- HETSYN 2 ARY [(7S,10S,13S)-13-CARBOXY-3,18-DIHYDROXY-10-METHYL-8,11- HETSYN 3 ARY DIOXO-9,12-DIAZATRICYCLO[13.3.1.1~2,6~]ICOSA-1(19),2(20 HETSYN 4 ARY ),3,5,15,17-HEXAEN-7-YL]-N~1~-METHYLGLYCINAMIDE HETNAM ARY ARYLOMYCIN A2 FORMUL ARY C42 H60 N6 O11 RESIDUE AS 36 CONECT P 4 OP1 S2P OP3 O5' CONECT OP1 2 P HOP1 CONECT S2P 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AS 36 HETNAM AS 2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE FORMUL AS C10 H14 N5 O5 P1 S1 RESIDUE AS0 68 CONECT C1 4 O2 H11 H12A H13 CONECT C3 4 C4 O2 H31A H32 CONECT C4 4 C3 C5 C21 O32 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT O2 2 C1 C3 CONECT C7 4 C6 C8 C21 H7 CONECT C8 4 C7 C9 C18 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C11 C16 C18 CONECT C18 3 C8 C17 C19 CONECT C19 4 C18 C20 C23 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C4 C7 C20 C22 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C19 C24 C31 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 N28 H27 CONECT N28 2 C27 O29 CONECT O29 2 N28 HO29 CONECT C30 3 C26 C31 H30 CONECT C31 3 C23 C30 H31 CONECT O32 2 C4 C33 CONECT C33 4 O32 H331 H332 H333 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET AS0 68 HETNAM AS0 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOE HETNAM 2 AS0 STRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME FORMUL AS0 C28 H35 N1 O4 RESIDUE AS1 38 CONECT O51 1 C5 CONECT O52 2 C5 HO CONECT C5 3 O51 O52 C4 CONECT C4 4 C5 N4 C3 H4 CONECT N4 3 C4 HN41 HN42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N2 H11 H12 CONECT N2 3 C1 C HN2 CONECT C 3 N2 N3 N1 CONECT N3 2 C HN3 CONECT N1 3 C CA HN1 CONECT CA 4 N1 CG CB HA CONECT CG 3 CA OG2 OG1 CONECT OG2 1 CG CONECT OG1 2 CG HO1 CONECT CB 4 CA CD HB1 HB2 CONECT CD 3 CB OD1 OD2 CONECT OD1 1 CD CONECT OD2 2 CD HO2 CONECT HO 1 O52 CONECT H4 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HA 1 CA CONECT HO1 1 OG1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO2 1 OD2 END HET AS1 38 HETNAM AS1 ARGININOSUCCINATE FORMUL AS1 C10 H18 N4 O6 RESIDUE AS2 15 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 4 CA HN1 HN2 HN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD2 HG CONECT OD2 1 CG CONECT HG 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET AS2 15 HETSYN AS2 ASPARTATE SEMIALDEHYDE HETNAM AS2 2-AMMONIO-4-OXOBUTANOATE FORMUL AS2 C4 H7 N1 O3 RESIDUE AS4 54 CONECT C1 4 C20 C C2 H1 CONECT C5 4 C C4 H51 H52 CONECT C6 3 C O1 H6 CONECT C7 4 C8 C15 C3 C12 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O2 C11 CONECT C15 4 C7 H151 H152 H153 CONECT C16 4 C17 C20 H161 H162 CONECT C17 4 C16 C18 C H17 CONECT C18 3 C17 C19 O3 CONECT C19 4 C18 O4 H191 H192 CONECT C20 4 C1 C16 H201 H202 CONECT C 4 C1 C5 C6 C17 CONECT C2 4 C1 C3 C14 H2 CONECT C3 4 C7 C2 C4 H3 CONECT C4 4 C5 C3 O H4 CONECT O 2 C4 HO CONECT O1 1 C6 CONECT O2 1 C10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C7 C11 H121 H122 CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C2 C13 H141 H142 CONECT O3 1 C18 CONECT O4 2 C19 HO4 CONECT H1 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO 1 O CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO4 1 O4 END HET AS4 54 HETSYN AS4 (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL HETNAM AS4 ALDOSTERONE FORMUL AS4 C21 H28 O5 RESIDUE AS9 23 CONECT CAA 4 PAM HAA1 HAA2 HAA3 CONECT PAM 4 CAA OAG OAD N CONECT OAG 1 PAM CONECT OAD 2 PAM HOAD CONECT N 3 PAM CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD2 OD1 CONECT OD2 1 CG CONECT OD1 2 CG HD1 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HOAD 1 OAD CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 OD1 END HET AS9 23 HETSYN AS9 N-PHOSPHONOMETHYL-L-ASPARTIC ACID; (2S)-2-(HYDROPEROXY( HETSYN 2 AS9 METHOXY)PHOSPHORYLAMINO)SUCCINIC ACID HETNAM AS9 N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID FORMUL AS9 C5 H10 N1 O6 P1 RESIDUE ASA 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 END HET ASA 15 HETNAM ASA ASPARTIC ALDEHYDE FORMUL ASA C4 H7 N1 O3 RESIDUE ASB 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG C2 CONECT OD2 1 CG CONECT C2 4 OD1 C1 HC21 HC22 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET ASB 22 HETNAM ASB ASPARTIC ACID-4-CARBOXYMETHYL ESTER FORMUL ASB C6 H9 N1 O6 RESIDUE ASC 20 CONECT C1 3 C2 O1 O4 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C1 C4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET ASC 20 HETNAM ASC ASCORBIC ACID FORMUL ASC C6 H8 O6 RESIDUE ASD 47 CONECT C1 4 C10 C2 H11 H12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O2 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C14 C7 C9 H8 CONECT C9 4 C10 C11 C8 H9 CONECT O1 1 C3 CONECT O2 1 C17 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET ASD 47 HETNAM ASD 4-ANDROSTENE-3-17-DIONE FORMUL ASD C19 H26 O2 RESIDUE ASE 30 CONECT C1 3 C2 C4 O10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 C7 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C3 C5 N9 CONECT C7 3 C3 C8 C11 CONECT C8 3 C7 N9 H8 CONECT N9 3 C6 C8 HN9 CONECT O10 2 C1 HO0 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 HN3 CONECT C14 3 N13 C15 O16 CONECT C15 4 C14 H151 H152 H153 CONECT O16 1 C14 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HO0 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN3 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET ASE 30 HETNAM ASE N-ACETYL SEROTONIN FORMUL ASE C12 H14 N2 O2 RESIDUE ASG 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6A H6B CONECT C7 3 C8 N O7 CONECT C8 4 C7 H8A H8B H8C CONECT O1 2 C1 HO1 CONECT N 3 C2 C7 HN CONECT O3 2 C3 HO3 CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT OSA 2 S HOA CONECT OSB 1 S CONECT OSC 1 S CONECT S 4 O4 OSA OSB OSC CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H8C 1 C8 CONECT HO1 1 O1 CONECT HN 1 N CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HOA 1 OSA END HET ASG 34 HETNAM ASG 2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE FORMUL ASG C8 H15 N1 O9 S1 RESIDUE ASI 15 CONECT N 3 CA H H2 CONECT CA 4 N C1 C2 HA CONECT C1 3 CA O1 O2 CONECT O1 1 C1 CONECT O2 1 C1 CONECT C2 4 CA C H21 H22 CONECT C 3 C2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H21 1 C2 CONECT H22 1 C2 CONECT HXT 1 OXT END HET ASI 15 HETNAM ASI L-ISO-ASPARTATE FORMUL ASI C4 H6 N1 O4 1- RESIDUE ASK 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET ASK 18 HETSYN ASK ASPARTYLMETHANE HETNAM ASK DEHYDROXYMETHYLASPARTIC ACID FORMUL ASK C5 H9 N1 O3 RESIDUE ASL 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG C2 CONECT OD2 1 CG CONECT C3 4 C2 HC31 HC32 HC33 CONECT C2 4 OD1 C3 C1 HC2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HC2 1 C2 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET ASL 25 HETNAM ASL ASPARTIC ACID-4-CARBOXYETHYL ESTER FORMUL ASL C7 H11 N1 O6 RESIDUE ASM 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE1 CE2 CONECT CE1 3 ND2 CH1 HE1 CONECT CH1 3 CE1 CH2 HH1 CONECT CE2 3 ND2 CH2 HE2 CONECT CH2 3 CH1 CE2 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE1 CONECT HH1 1 CH1 CONECT HE2 1 CE2 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET ASM 23 HETNAM ASM 2-AMINO-4-OXO-4(1H-PYRROL-1-YL)BUTANOIC ACID FORMUL ASM C8 H10 N2 O3 RESIDUE ASN 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HXT 1 OXT END HET ASN 17 HETNAM ASN ASPARAGINE FORMUL ASN C4 H8 N2 O3 RESIDUE ASO 23 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ASO 23 HETNAM ASO 1,5-ANHYDROSORBITOL FORMUL ASO C6 H12 O5 RESIDUE ASP 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET ASP 16 HETNAM ASP ASPARTIC ACID FORMUL ASP C4 H7 N1 O4 RESIDUE ASQ 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG P CONECT OXT 2 C HXT CONECT P 4 OD2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET ASQ 21 HETNAM ASQ PHOSPHOASPARTATE FORMUL ASQ C4 H8 N1 O7 P1 RESIDUE ASR 19 CONECT AS 4 O1 O2 O3 C1 CONECT O1 1 AS CONECT O2 2 AS HO2 CONECT O3 2 AS HO3 CONECT C1 3 AS C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 H71 H72 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 N7 CONECT H72 1 N7 END HET ASR 19 HETNAM ASR 4-AMINOPHENYLARSONIC ACID FORMUL ASR C6 H8 As1 N1 O3 RESIDUE AST 4 CONECT AS 3 O1 O2 O3 CONECT O1 1 AS CONECT O2 1 AS CONECT O3 1 AS END HET AST 4 HETNAM AST ARSENITE FORMUL AST As1 O3 3- RESIDUE ASU 24 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT S4' 2 C4' C1' CONECT O1' 2 C1' HO'1 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 S4' C5' C3' H4' CONECT C1' 4 S4' O1' C2' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO'3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO'1 1 O1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET ASU 24 HETNAM ASU 4'-THIO-2'4'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE FORMUL ASU C5 H11 O6 P1 S1 RESIDUE ASV 44 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 3 C30 C33 H321 CONECT C33 3 C32 H331 H332 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H20 1 O20 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H43 1 O43 END HET ASV 44 HETNAM ASV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE FORMUL ASV C13 H21 N3 O6 S1 RESIDUE ASX 13 CONECT N 1 CA CONECT CA 4 N C CB HA CONECT C 3 CA O H CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB XD1 XD2 HG CONECT XD1 1 CG CONECT XD2 1 CG CONECT HA 1 CA CONECT H 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG END HET ASX 13 HETNAM ASX ASP/ASN AMBIGUOUS FORMUL ASX C4 H5 N1 O1 X2 RESIDUE AT1 40 CONECT N 3 C1 H2 H3 CONECT C 4 C1 C6 H5 H6 CONECT O 2 C2 H1 CONECT C1 4 N C C2 H4 CONECT C2 3 O C1 O1 CONECT O1 1 C2 CONECT O2 2 N1 C7 CONECT O3 2 C4 C5 CONECT N1 2 O2 C5 CONECT C3 4 C7 C9 C10 C11 CONECT C4 4 O3 P H7 H8 CONECT C5 3 O3 N1 C6 CONECT C6 3 C C5 C7 CONECT C7 3 O2 C3 C6 CONECT C9 4 C3 H11 H12 H13 CONECT C10 4 C3 H14 H15 H16 CONECT C11 4 C3 H17 H18 H19 CONECT P 4 C4 O4 O5 O6 CONECT O4 1 P CONECT O5 2 P H9 CONECT O6 2 P H10 CONECT H2 1 N CONECT H3 1 N CONECT H5 1 C CONECT H6 1 C CONECT H1 1 O CONECT H4 1 C1 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H9 1 O5 CONECT H10 1 O6 END HET AT1 40 HETNAM AT1 (S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOX HETNAM 2 AT1 AZOLYL)PROPIONIC ACID FORMUL AT1 C11 H19 N2 O7 P1 RESIDUE AT3 26 CONECT N1 4 C2 C8 C9 C10 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 S24 H3C1 H3C2 CONECT C5 3 O7 C6 S24 CONECT O7 1 C5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C8 4 N1 H8C1 H8C2 H8C3 CONECT C9 4 N1 H9C1 H9C2 H9C3 CONECT C10 4 N1 H103 H101 H102 CONECT S24 2 C3 C5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H103 1 C10 CONECT H101 1 C10 CONECT H102 1 C10 END HET AT3 26 HETSYN AT3 2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINI HETSYN 2 AT3 UM HETNAM AT3 ACETYLTHIOCHOLINE FORMUL AT3 C7 H16 N1 O1 S1 1+ RESIDUE AT5 44 CONECT O5 1 C7 CONECT C7 3 O5 C8 C6 CONECT C8 4 C7 C11 C10 H8 CONECT C11 4 C8 C12 H111 H112 CONECT C12 4 C11 C17 C13 H12 CONECT C17 4 C12 H171 H172 H173 CONECT C13 4 C12 CL12 C14 H13 CONECT CL12 1 C13 CONECT C14 4 C13 CL16 H141 H142 CONECT CL16 1 C14 CONECT C10 4 C8 H101 H102 H103 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 N4 O4 CONECT N4 3 C5 C3 HN4 CONECT C3 3 N4 C2 O3 CONECT C2 3 C3 C1 O2 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 HO1 CONECT O2 2 C2 CM2 CONECT CM2 4 O2 HM21 HM22 HM23 CONECT O3 2 C3 CM3 CONECT CM3 4 O3 HM31 HM32 HM33 CONECT O4 1 C5 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN4 1 N4 CONECT HO1 1 O1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET AT5 44 HETSYN AT5 ATPENIN A5; AA5 HETNAM AT5 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-H HETNAM 2 AT5 YDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE FORMUL AT5 C15 H21 Cl2 N1 O5 RESIDUE ATA 63 CONECT N' 3 CA' HN'1 HN'2 CONECT CA' 4 N' CB' CC' HA' CONECT CB' 4 CA' CG' HB'1 HB'2 CONECT CG' 4 CB' C' HG'1 HG'2 CONECT CC' 3 CA' O1' O2' CONECT O1' 1 CC' CONECT O2' 2 CC' HO'2 CONECT C' 3 CG' O' N CONECT O' 1 C' CONECT N5 2 C6 C4 CONECT C6 3 N5 N1 N11 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 SG CONECT N3 2 C2 C4 CONECT C4 3 N5 N3 N7 CONECT N 3 C' CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O ND CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 C2 CB CONECT N7 3 C4 C8 H7 CONECT N11 3 C6 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT ND 3 C CAD HN' CONECT CAD 4 ND CD HA'1 HA'2 CONECT CD 3 CAD OD OT' CONECT OD 1 CD CONECT OT' 2 CD HO' CONECT HN'1 1 N' CONECT HN'2 1 N' CONECT HA' 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HO'2 1 O2' CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H7 1 N7 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN' 1 ND CONECT HA'1 1 CAD CONECT HA'2 1 CAD CONECT HO' 1 OT' END HET ATA 63 HETNAM ATA ATRAZINE GLUTATHIONE CONJUGATE FORMUL ATA C18 H30 N8 O6 S1 RESIDUE ATC 67 CONECT C1 3 O1 C2 C1C CONECT O1 1 C1 CONECT C2 3 C1 C21 C3 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C41 H4 CONECT N4 3 C4 C42 C43 CONECT C42 4 N4 H421 H422 H423 CONECT C43 4 N4 H431 H432 H433 CONECT C41 4 C4 C5 C1C H41 CONECT C5 4 C41 C51 H51A H52 CONECT C51 4 C5 C6 C1B H51 CONECT C6 4 C51 C61 H61 H62 CONECT C61 3 C6 C7 C1A CONECT C7 3 C61 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N9 CONECT C10 3 C9 O10 C1A CONECT O10 2 C10 H10 CONECT C1A 3 C61 C10 C11 CONECT C11 3 C1A O11 C1B CONECT O11 1 C11 CONECT C1B 3 C51 C11 C12 CONECT C12 3 C1B O12 C1C CONECT O12 2 C12 HO2 CONECT C1C 4 C1 C41 C12 O1C CONECT O1C 2 C1C HOC1 CONECT N9 3 C9 C91 HN9 CONECT C91 3 N9 O91 C92 CONECT O91 1 C91 CONECT C92 4 C91 N92 H921 H922 CONECT N92 3 C92 C93 C94 CONECT C93 4 N92 H931 H932 H933 CONECT C94 4 N92 H941 H942 H943 CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H41 1 C41 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT H51 1 C51 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 O10 CONECT HO2 1 O12 CONECT HOC1 1 O1C CONECT HN9 1 N9 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H943 1 C94 END HET ATC 67 HETNAM ATC 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYC HETNAM 2 ATC LINE FORMUL ATC C25 H30 N4 O8 RESIDUE ATD 36 CONECT P 4 OP1 OP2 OP3 O3' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 C5' HO'5 CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO'5 1 O5' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET ATD 36 HETNAM ATD THYMIDINE-3'-PHOSPHATE FORMUL ATD C10 H15 N2 O8 P1 RESIDUE ATE 50 CONECT O1 2 C3 HO1 CONECT C3 4 O1 C2 C4 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 C10 H11 H12 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C10 4 C1 C5 C19 C9 CONECT C19 4 C10 H191 H192 H193 CONECT C9 4 C10 C11 C8 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C8 4 C9 C7 C14 H8 CONECT C7 4 C6 C8 H71 H72 CONECT C14 4 C8 C15 C13 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C13 4 C14 C12 C18 C17 CONECT C12 4 C11 C13 H121 H122 CONECT C18 4 C13 H181 H182 H183 CONECT C17 3 C13 C16 H17 CONECT C16 3 C15 C17 H16 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET ATE 50 HETNAM ATE 16,17-ANDROSTENE-3-OL FORMUL ATE C19 H30 O1 RESIDUE ATF 49 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C3B 4 PG PB F1B F2B CONECT F1B 1 C3B CONECT F2B 1 C3B CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ATF 49 HETNAM ATF PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER FORMUL ATF C11 H16 F2 N5 O12 P3 RESIDUE ATG 47 CONECT PG 4 O1G O2G S3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT S3G 2 PG HSG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HSG3 1 S3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ATG 47 HETNAM ATG PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER FORMUL ATG C10 H16 N5 O12 P3 S1 RESIDUE ATH 16 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 4 C3 C5 OH H4 CONECT C5 3 C4 O3 O4 CONECT C6 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 1 C1 CONECT O3 1 C5 CONECT O4 1 C5 CONECT O5 1 C6 CONECT O6 1 C6 CONECT OH 2 C4 HH CONECT H2 1 C2 CONECT H4 1 C4 CONECT HH 1 OH END HET ATH 16 HETNAM ATH 4-HYDROXY-ACONITATE ION FORMUL ATH C6 H3 O7 3- RESIDUE ATI 71 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 C5 H2 CONECT C3 4 C2 O4 C9 H3 CONECT O4 2 C3 HO4 CONECT C5 4 C2 C6 H51 H52 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 3 C3 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 C15 H12 CONECT C13 3 C12 O14 N18 CONECT O14 1 C13 CONECT C15 4 C12 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C20 C22 H19 CONECT C20 3 C19 O21 N25 CONECT O21 1 C20 CONECT C22 4 C19 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT N25 3 C20 C26 H25 CONECT C26 4 N25 C27 C29 H26 CONECT C27 3 C26 O28 O33 CONECT O28 1 C27 CONECT C29 4 C26 C30 H291 H292 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT O33 2 C27 H33 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 O31 CONECT H33 1 O33 END HET ATI 71 HETSYN ATI AMASTATIN HETNAM ATI N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOYL)VALYLVALYLASPARTI HETNAM 2 ATI C ACID FORMUL ATI C21 H38 N4 O8 RESIDUE ATJ 13 CONECT P 4 OA1 O1 O2B HP1 CONECT OA1 2 P H1A1 CONECT O1 1 P CONECT O2B 2 P C2B CONECT C2B 4 O2B C1B H2B1 H2B2 CONECT C1B 4 C2B H1B1 H1B2 H1B3 CONECT H1A1 1 OA1 CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT HP1 1 P END HET ATJ 13 HETNAM ATJ ETHYL HYDROGEN PHOSPHONATE FORMUL ATJ C2 H7 O3 P1 RESIDUE ATL 38 CONECT OP1 1 P CONECT P 4 OP1 OP2 O5' OXT CONECT OP2 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C6' CONECT C1' 4 O4' C2' N1 H1' CONECT C6' 4 C4' O2' H9'1 H9'2 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT OXT 2 P HXT CONECT HO2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H9'1 1 C6' CONECT H9'2 1 C6' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HXT 1 OXT END HET ATL 38 HETNAM ATL [(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYC HETNAM 2 ATL LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL ATL C11 H15 N2 O9 P1 RESIDUE ATM 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H6 1 C6 END HET ATM 37 HETNAM ATM 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE FORMUL ATM C10 H14 N5 O7 P1 RESIDUE ATN 66 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C CA HC1 CONECT CB 4 CG CA HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 C1 O N1 CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT CA 4 C1 CB N HA CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD HG11 HG12 CONECT CD 4 N1 CG1 HD1A HD2A CONECT N2 3 C2 CA2 CD3 CONECT CA2 4 N2 C3 CB2 HA2 CONECT C3 3 CA2 O3 N3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 HG21 HG22 CONECT CD3 4 N2 CG2 HD31 HD32 CONECT N3 3 C3 CA3 HN3 CONECT CA3 4 N3 C4 CB3 HA3 CONECT C4 3 CA3 O4 N4 CONECT O4 1 C4 CONECT CB3 4 CA3 HB31 HB32 HB33 CONECT N4 3 C4 HN41 HN42 CONECT HO1 1 O1 CONECT HC1 1 C1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB33 1 CB3 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET ATN 66 HETSYN ATN APSTATIN HETNAM ATN N-[(2S,3R)-3-AMINO-2-HYDROXY-4-PHENYL-BUTANOYL]-L-PROLY HETNAM 2 ATN L-L-PROLYL-L-ALANINAMIDE FORMUL ATN C23 H33 N5 O5 RESIDUE ATO 10 CONECT C1 4 C2 H13 H12 H11 CONECT C2 3 C1 C3 O4 CONECT C3 4 C2 CL H32 H31 CONECT O4 1 C2 CONECT CL 1 C3 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H32 1 C3 CONECT H31 1 C3 END HET ATO 10 HETNAM ATO CHLOROACETONE FORMUL ATO C3 H5 Cl1 O1 RESIDUE ATP 47 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ATP 47 HETNAM ATP ADENOSINE-5'-TRIPHOSPHATE FORMUL ATP C10 H16 N5 O13 P3 RESIDUE ATQ 12 CONECT N1 2 C2 C5 CONECT C2 3 N1 S3 N2 CONECT S3 2 C2 C4 CONECT C4 4 S3 C5 H41 H42 CONECT C5 4 N1 C4 H51 H52 CONECT N2 3 C2 HN21 HN22 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET ATQ 12 HETNAM ATQ 2-AMINOTHIAZOLINE FORMUL ATQ C3 H6 N2 S1 RESIDUE ATR 47 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' P2' CONECT P2' 4 O2' O1P O2P O3P CONECT O1P 1 P2' CONECT O2P 2 P2' HOP2 CONECT O3P 2 P2' HOP3 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ATR 47 HETNAM ATR 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE FORMUL ATR C10 H16 N5 O13 P3 RESIDUE ATS 49 CONECT AS1 4 OG2 OG3 OG1 C3B CONECT OG2 2 AS1 HO2 CONECT OG3 2 AS1 HO3 CONECT OG1 1 AS1 CONECT PA 4 O5' O11 O13 O12 CONECT O5' 2 PA C5' CONECT O11 2 PA HOB CONECT O13 2 PA PB CONECT O12 1 PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT PB 4 O13 OB2 C3B OB1 CONECT OB2 1 PB CONECT C3B 4 AS1 PB H3B1 H3B2 CONECT OB1 2 PB HB1 CONECT HO2 1 OG2 CONECT HO3 1 OG3 CONECT HOB 1 O11 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HB1 1 OB1 END HET ATS 49 HETNAM ATS GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'-DIPHOSPH HETNAM 2 ATS ATE FORMUL ATS C11 H18 As1 N5 O12 P2 RESIDUE ATT 37 CONECT C1 4 C2 N1 C4 H1 CONECT C2 3 C1 O1 N2 CONECT C3 4 N2 H31 H32 H33 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C11 3 N4 S1 N CONECT C12 3 N3 S1 S2 CONECT N3 2 C12 N4 CONECT N4 2 C11 N3 CONECT S1 2 C11 C12 CONECT S2 2 C12 HS2 CONECT N 3 C11 C HN CONECT C 3 N O N1 CONECT O 1 C CONECT N1 3 C1 C HN1 CONECT O1 1 C2 CONECT N2 3 C2 C3 HN2 CONECT C4 4 C1 C5 H41 H42 CONECT C5 3 C10 C4 C6 CONECT C6 3 C7 C5 H6 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HS2 1 S2 CONECT HN 1 N CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 END HET ATT 37 HETNAM ATT 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METH HETNAM 2 ATT YL-3-PHENYL-PROPIONAMIDE FORMUL ATT C13 H15 N5 O2 S2 RESIDUE ATU 33 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 O4 CONECT C3 4 C2 C12 HC31 HC32 CONECT O4 1 C2 CONECT C5 3 C6 C10 C13 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 H10 CONECT N11 3 C13 C15 H11 CONECT C12 3 C3 C13 C14 CONECT C13 3 C5 N11 C12 CONECT C14 3 C12 C15 C19 CONECT C15 3 N11 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N20 CONECT C19 3 C14 C18 H19 CONECT N20 3 C18 O21 O22 CONECT O21 1 N20 CONECT O22 1 N20 CONECT HN1 1 N1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 END HET ATU 33 HETSYN ATU ALSTERPAULLONE HETNAM ATU 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6 HETNAM 2 ATU -ONE FORMUL ATU C16 H11 N3 O3 RESIDUE ATX 29 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O C5 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT C5 3 C N4 O1 CONECT N4 2 C5 N3 CONECT N3 2 N4 C2 CONECT C2 3 N3 O1 C6 CONECT O1 2 C5 C2 CONECT C6 4 C2 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET ATX 29 HETSYN ATX 2-ALANYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE HETNAM ATX (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPA HETNAM 2 ATX N-1-ONE FORMUL ATX C9 H15 N3 O2 RESIDUE ATY 46 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HPA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HPB2 CONECT O3B 2 PB HPB3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CR CONECT CR 3 O3' OR CHR CONECT OR 1 CR CONECT CHR 4 CR HHR3 HHR2 HHR1 CONECT C2' 4 C3' C1' H2'2 H2'1 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M3 H5M2 H5M1 CONECT C6 3 N1 C5 H6 CONECT HPA2 1 O2A CONECT HPB2 1 O2B CONECT HPB3 1 O3B CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HHR3 1 CHR CONECT HHR2 1 CHR CONECT HHR1 1 CHR CONECT H2'2 1 C2' CONECT H2'1 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M3 1 C5M CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT H6 1 C6 END HET ATY 46 HETNAM ATY 3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE FORMUL ATY C12 H18 N2 O12 P2 RESIDUE ATZ 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 CL2 N3 CONECT CL2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N11 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT N11 3 C6 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET ATZ 28 HETSYN ATZ ATRAZINE HETNAM ATZ 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE FORMUL ATZ C8 H14 Cl1 N5 RESIDUE AU 1 END HET AU 1 HETNAM AU GOLD ION FORMUL AU Au1 1+ RESIDUE AU3 1 END HET AU3 1 HETNAM AU3 GOLD 3+ ION FORMUL AU3 Au1 3+ RESIDUE AU4 43 CONECT C14 4 N15 H141 H142 H143 CONECT N15 3 C14 C15 C12 CONECT C15 4 N15 H151 H152 H153 CONECT C12 3 N15 C7 C11 CONECT C7 3 C12 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C13 CONECT C13 4 C9 N8 C4 H13 CONECT N8 3 C13 HN81 HN82 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 N16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT N16 3 C1 C17 C16 CONECT C17 4 N16 H171 H172 H173 CONECT C16 4 N16 H161 H162 H163 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET AU4 43 HETNAM AU4 4,4'-(AMINOMETHYLENE)BIS(N,N-DIMETHYLANILINE) FORMUL AU4 C17 H23 N3 RESIDUE AUA 108 CONECT S1 2 C2 C99 CONECT C2 4 S1 C5 H21 H22 CONECT C5 4 C2 C8 H51 H52 CONECT C8 4 C5 N10 C37 H8 CONECT N10 3 C8 C12 H10 CONECT C12 3 N10 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 N16 C24 H14 CONECT N16 3 C14 C18 H16 CONECT C18 3 N16 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 H201 H202 H203 CONECT C24 4 C14 C27 H241 H242 CONECT C27 4 C24 C29 C33 H27 CONECT C29 4 C27 H291 H292 H293 CONECT C33 4 C27 H331 H332 H333 CONECT C37 3 C8 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 C41 H39 CONECT C41 4 N39 C43 C92 H41 CONECT C43 4 C41 O45 C47 H43 CONECT O45 2 C43 H45 CONECT C47 4 C43 C49 C55 H47 CONECT C49 4 C47 C51 C59 H49 CONECT C51 4 C49 C54 H511 H512 CONECT C54 3 C51 C55 O58 CONECT C55 4 C47 C54 H551 H552 CONECT O58 1 C54 CONECT C59 3 C49 O60 N61 CONECT O60 1 C59 CONECT N61 3 C59 C63 H61 CONECT C63 4 N61 C65 C75 H63 CONECT C65 4 C63 C67 C71 H65 CONECT C67 4 C65 H671 H672 H673 CONECT C71 4 C65 H711 H712 H713 CONECT C75 3 C63 O76 N77 CONECT O76 1 C75 CONECT N77 3 C75 C79 H77 CONECT C79 4 N77 C82 H791 H792 CONECT C82 4 C79 C85 H821 H822 CONECT C85 4 C82 C88 H851 H852 CONECT C88 4 C85 H881 H882 H883 CONECT C92 4 C41 C95 H921 H922 CONECT C95 4 C92 C97 C98 H95 CONECT C97 4 C95 H971 H972 H973 CONECT C98 4 C95 H981 H982 H983 CONECT C99 4 S1 H991 H992 H993 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H39 1 N39 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H45 1 O45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H61 1 N61 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H77 1 N77 CONECT H791 1 C79 CONECT H792 1 C79 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H851 1 C85 CONECT H852 1 C85 CONECT H881 1 C88 CONECT H882 1 C88 CONECT H883 1 C88 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H95 1 C95 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H991 1 C99 CONECT H992 1 C99 CONECT H993 1 C99 END HET AUA 108 HETNAM AUA (1R,2R)-2-{(1S,2S)-2-[(S)-2-((S)-2-ACETYLAMINO-4-METHYL HETNAM 2 AUA -PENTANOYLAMINO)-4-METHYLSULFANYL-BUTYRYLAMINO]-1-HYDRO HETNAM 3 AUA XY-4-METHYL-PENTYL}-4-OXO-CYCLOPENTANECARBOXYLIC ACID ( HETNAM 4 AUA (S)-1-BUTYLCARBAMOYL-2-METHYL-PROPYL)-AMIDE FORMUL AUA C34 H61 N5 O7 S1 RESIDUE AUC 5 CONECT AU 2 C1 C2 CONECT C1 2 AU N1 CONECT N1 1 C1 CONECT C2 2 AU N2 CONECT N2 1 C2 END HET AUC 5 HETNAM AUC GOLD (I) CYANIDE ION FORMUL AUC C2 Au1 N2 RESIDUE AUP 48 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C9 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 P C36 CONECT P 3 C7 C9 C27 CONECT C9 3 C2 P C19 CONECT N14 2 C15 C19 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C9 N14 C18 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 P C26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N35 2 C36 C40 CONECT C36 3 C7 N35 C37 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 N35 C39 H40 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET AUP 48 HETNAM AUP 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHO HETNAM 2 AUP SPHINDOL-1-YL)PYRIDINE FORMUL AUP C24 H21 N2 P1 RESIDUE AUR 65 CONECT C1 4 C2 H11A H12A H13A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C20 O4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 C21 O3 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 O4 C9 H8 CONECT C20 4 C4 H201 H202 H203 CONECT C21 4 C6 H211 H212 H213 CONECT C24 4 C25 H241 H242 H243 CONECT C25 3 C24 O5 O25 CONECT O3 2 C3 C6 CONECT O4 2 C4 C8 CONECT O5 2 C5 C25 CONECT O7 2 C7 HO7 CONECT O25 1 C25 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O15 CONECT C16 3 C15 C17 C22 CONECT C17 3 C16 C18 O17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O15 O19 CONECT C22 4 C16 H221 H222 H223 CONECT C23 4 O17 H231 H232 H233 CONECT O15 2 C15 C19 CONECT O17 2 C17 C23 CONECT O19 1 C19 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET AUR 65 HETNAM AUR AUROVERTIN B FORMUL AUR C25 H32 O8 RESIDUE AV2 44 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' V CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' V CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT V 4 O3' O2' O1V O2V CONECT O1V 1 V CONECT O2V 2 V HV CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HV 1 O2V END HET AV2 44 HETNAM AV2 ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE FORMUL AV2 C10 H14 N5 O12 P2 V1 RESIDUE AVC 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' V CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' V CONECT C1' 4 O4' C2' N9 H1' CONECT V 4 O3' O2' O1V O2V CONECT O1V 1 V CONECT O2V 2 V HV CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HV 1 O2V CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET AVC 39 HETNAM AVC ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE FORMUL AVC C10 H13 N5 O9 P1 V1 RESIDUE AVG 25 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 N1 C3 HC2 CONECT N1 3 C2 HN11 HN12 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 O3 HC41 HC42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 HC51 HC52 CONECT C6 4 C5 N2 HC61 HC62 CONECT N2 3 C6 HN21 HN22 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AVG 25 HETNAM AVG 2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC ACID FORMUL AVG C6 H14 N2 O3 RESIDUE AVP 42 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A1 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H'51 H'52 CONECT C4' 4 C5' O4' H'41 H'42 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 H'11 H'12 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN11 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC81 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B1 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG H1G1 CONECT O2G 2 PG H2G1 CONECT O3G 1 PG CONECT H2A1 1 O2A CONECT H'51 1 C5' CONECT H'52 1 C5' CONECT H'41 1 C4' CONECT H'42 1 C4' CONECT H'11 1 C1' CONECT H'12 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 CONECT HC81 1 C8 CONECT H2B1 1 O2B CONECT H1G1 1 O1G CONECT H2G1 1 O2G END HET AVP 42 HETNAM AVP ACYCLOVIR TRIPHOSPHATE FORMUL AVP C8 H14 N5 O12 P3 RESIDUE AXD 58 CONECT N1 3 C2 C17 HN1 CONECT C2 4 N1 C3 C7 C26 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C18 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C2 C6 H71 H72 CONECT C8 4 N9 C12 C24 H8 CONECT N9 3 C8 C10 C15 CONECT C10 4 N9 C11 C13 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C8 C11 H121 H122 CONECT C13 4 C10 N14 H131 H132 CONECT N14 3 C13 H141 H142 CONECT C15 3 N9 O16 C17 CONECT O16 1 C15 CONECT C17 4 N1 C15 H171 H172 CONECT C18 3 N5 C19 N23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C24 2 C8 C25 CONECT C25 2 C24 H25 CONECT C26 4 C2 H261 H262 H263 CONECT C27 3 C20 O28 O29 CONECT O28 2 C27 HO28 CONECT O29 1 C27 CONECT HN1 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO28 1 O28 END HET AXD 58 HETNAM AXD 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1 HETNAM 2 AXD -YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTI HETNAM 3 AXD NIC ACID FORMUL AXD C21 H29 N5 O3 RESIDUE AXF 76 CONECT C2 4 C4 S1 C14 H2 CONECT C4 4 C2 N6 C17 H4 CONECT S1 2 C2 C38 CONECT N6 3 C4 C8 HN6 CONECT C8 4 N6 C11 H81 H82 CONECT C11 4 C8 C14 H111 H112 CONECT C14 4 C2 C11 H141 H142 CONECT C17 3 C4 N18 O76 CONECT N18 3 C17 C20 H18 CONECT C20 4 N18 C22 C72 H20 CONECT C22 3 C20 N23 O71 CONECT N23 3 C22 C25 H23 CONECT C25 4 N23 C27 C41 H25 CONECT C27 4 C25 S30 H271 H272 CONECT S30 2 C27 C31 CONECT C31 4 S30 C34 H311 H312 CONECT C34 3 C31 C36 H34 CONECT C36 3 C34 C38 H36 CONECT C38 4 S1 C36 H381 H382 CONECT C41 4 C25 O43 C45 H41 CONECT O43 2 C41 H43 CONECT C45 4 C41 C48 H451 H452 CONECT C48 4 C45 C50 C54 H48 CONECT C50 4 C48 H501 H502 H503 CONECT C54 3 C48 O55 N56 CONECT O55 1 C54 CONECT N56 3 C54 C58 H56 CONECT C58 4 N56 C61 H581 H582 CONECT C61 4 C58 C64 H611 H612 CONECT C64 4 C61 C67 H641 H642 CONECT C67 4 C64 H671 H672 H673 CONECT O71 1 C22 CONECT C72 4 C20 H721 H722 H723 CONECT O76 1 C17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 N18 CONECT H20 1 C20 CONECT H23 1 N23 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 C41 CONECT H43 1 O43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H56 1 N56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 END HET AXF 76 HETNAM AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S HETNAM 2 AXF ,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14 HETNAM 3 AXF ,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TR HETNAM 4 AXF IAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE FORMUL AXF C24 H42 N4 O4 S2 RESIDUE AXL 46 CONECT C1 3 O1 C2 HC1 CONECT O1 1 C1 CONECT C2 4 C1 C3 N8 HC2 CONECT C3 4 C2 S4 N7 HC3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C61 N7 HC6 CONECT C61 3 C6 O62 O63 CONECT O62 2 C61 H62O CONECT O63 1 C61 CONECT N7 3 C3 C6 HN7 CONECT N8 3 C2 C9 HN8 CONECT C9 3 N8 O91 C10 CONECT O91 1 C9 CONECT C10 4 C9 N11 C12 H10 CONECT N11 3 C10 H111 H112 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 2 C15 H18O CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT HC6 1 C6 CONECT H62O 1 O62 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18O 1 O18 END HET AXL 46 HETNAM AXL 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-E HETNAM 2 AXL THYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL AXL C16 H21 N3 O5 S1 RESIDUE AXP 41 CONECT P1 4 C2 O1P O2P O3P CONECT C2 4 P1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET AXP 41 HETNAM AXP 4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BETA-D-GALACTO-OCTOPY HETNAM 2 AXP RANOSYLPHOSPHONIC ACID (AN AXIAL PHOSPHONATE) FORMUL AXP C10 H20 N1 O9 P1 RESIDUE AXQ 100 CONECT S1 2 C2 C28 CONECT C2 4 S1 C5 H21 H22 CONECT C5 4 C2 N7 C55 H5 CONECT N7 3 C5 C9 HN7 CONECT C9 3 N7 C10 O54 CONECT C10 4 C9 N12 C50 H10 CONECT N12 3 C10 C14 H12 CONECT C14 3 N12 C15 O49 CONECT C15 4 C14 C17 N31 H15 CONECT C17 4 C15 S20 H171 H172 CONECT S20 2 C17 C21 CONECT C21 4 S20 C24 H211 H212 CONECT C24 3 C21 C26 H24 CONECT C26 3 C24 C28 H26 CONECT C28 4 S1 C26 H281 H282 CONECT N31 3 C15 C33 H31 CONECT C33 3 N31 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 C36 CONECT C36 4 O35 C37 C41 C45 CONECT C37 4 C36 H371 H372 H373 CONECT C41 4 C36 H411 H412 H413 CONECT C45 4 C36 H451 H452 H453 CONECT O49 1 C14 CONECT C50 4 C10 H501 H502 H503 CONECT O54 1 C9 CONECT C55 4 C5 O57 C59 H55 CONECT O57 2 C55 H57 CONECT C59 4 C55 C62 H591 H592 CONECT C62 4 C59 C64 C68 H62 CONECT C64 4 C62 H641 H642 H643 CONECT C68 3 C62 O69 N70 CONECT O69 1 C68 CONECT N70 3 C68 C72 H70 CONECT C72 4 N70 C74 C84 H72 CONECT C74 4 C72 C76 C80 H74 CONECT C76 4 C74 H761 H762 H763 CONECT C80 4 C74 H801 H802 H803 CONECT C84 3 C72 O85 N86 CONECT O85 1 C84 CONECT N86 3 C84 C88 H86 CONECT C88 4 N86 C91 H881 H882 CONECT C91 4 C88 C94 H911 H912 CONECT C94 4 C91 C97 H941 H942 CONECT C97 4 C94 H971 H972 H973 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 N31 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H55 1 C55 CONECT H57 1 O57 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H62 1 C62 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H70 1 N70 CONECT H72 1 C72 CONECT H74 1 C74 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H803 1 C80 CONECT H86 1 N86 CONECT H881 1 C88 CONECT H882 1 C88 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 END HET AXQ 100 HETNAM AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-M HETNAM 2 AXQ ETHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8- HETNAM 3 AXQ DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}- HETNAM 4 AXQ CARBAMIC ACID TERT-BUTYL ESTER FORMUL AXQ C31 H55 N5 O7 S2 RESIDUE AXT 96 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HA CONECT O4 1 C4 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 3 C23 C25 O24 CONECT C25 3 C24 C26 C38 CONECT C26 3 C21 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C39 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C40 CONECT C34 3 C33 C35 H34 CONECT C35 3 C15 C34 H35 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O24 1 C24 CONECT O23 2 C23 HB CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HA 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HB 1 O23 END HET AXT 96 HETSYN AXT 3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE HETNAM AXT ASTAXANTHIN FORMUL AXT C40 H52 O4 RESIDUE AXX 34 CONECT O5 1 C4 CONECT C4 3 O5 C2 N6 CONECT C2 4 C4 C3 C1 H2 CONECT C3 4 C2 C1 H31 H32 CONECT C1 4 C2 C3 H11 H12 CONECT N6 3 C4 C7 HN6 CONECT C7 3 N6 S11 C8 CONECT S11 2 C7 C10 CONECT C10 3 S11 C18 C9 CONECT C18 4 C10 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C9 H151 H152 CONECT C9 3 C10 C15 C8 CONECT C8 3 C7 C9 C12 CONECT C12 3 C8 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 H141 H142 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN6 1 N6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 N14 CONECT H142 1 N14 END HET AXX 34 HETNAM AXX 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BEN HETNAM 2 AXX ZOTHIOPHENE-3-CARBOXAMIDE FORMUL AXX C13 H16 N2 O2 S1 RESIDUE AY1 82 CONECT C1 3 N1 O1 H1 CONECT C2 3 C3 C7 N1 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT O5 2 C12 HO5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 O2 CONECT C8 4 C6 N2 O3 H8 CONECT C9 4 N2 C10 C17 H9 CONECT O9 1 C24 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 O5 C13 O4 H12 CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C13 C15 O8 H14 CONECT C4 3 C3 C5 H4 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C8 C9 HN2 CONECT O1 1 C1 CONECT O2 2 C7 HO2 CONECT O3 2 C8 HO3 CONECT C10 4 C9 C11 O4 H10 CONECT O4 2 C12 C10 CONECT O6 2 C15 C17 CONECT C15 4 C14 O6 C16 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C9 O6 O7 H17 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT O7 2 C17 HO7 CONECT O8 2 C14 C24 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 O9 O8 C25 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO7 1 O7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET AY1 82 HETNAM AY1 ANTIMYCIN A1 FORMUL AY1 C27 H44 N2 O9 RESIDUE AYA 18 CONECT N 3 CA CT H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CT 3 N OT CM CONECT OT 1 CT CONECT CM 4 CT HM1 HM2 HM3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET AYA 18 HETNAM AYA N-ACETYLALANINE FORMUL AYA C5 H9 N1 O3 RESIDUE AYD 44 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C4 HN3 CONECT C5 3 C4 C6 H5 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B END HET AYD 44 HETNAM AYD 4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PEN HETNAM 2 AYD T-3-ENYL DIPHOSPHATE FORMUL AYD C11 H20 N4 O7 P2 RESIDUE AYG 36 CONECT CA1 4 CB1 C1 N1 HA1 CONECT CA2 3 CB2 C2 N2 CONECT CA3 4 C3 N3 HA31 HA32 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C1 3 CA1 N2 N3 CONECT N1 3 CA1 HN11 H2 CONECT C2 3 CA2 O2 N3 CONECT N2 2 CA2 C1 CONECT O2 1 C2 CONECT C3 3 CA3 O3 OXT CONECT N3 3 CA3 C1 C2 CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HA1 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HN11 1 N1 CONECT H2 1 N1 CONECT HXT 1 OXT END HET AYG 36 HETSYN AYG PEPTIDE DERIVED CHROMOPHORE HETNAM AYG [(4E)-2-[(1S)-1-AMINOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5- HETNAM 2 AYG OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL AYG C14 H15 N3 O4 RESIDUE AYM 44 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 N03 C07 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 H04 CONECT C05 3 C04 C06 C08 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 H07 CONECT C08 3 C05 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 C14 CONECT C13 4 N12 H131 H132 H133 CONECT C14 4 N12 C15 H141 H142 CONECT C15 3 C14 C16 N19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 C24 CONECT N19 3 C15 C18 C20 CONECT C20 4 N19 H201 H202 H203 CONECT C21 3 C17 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET AYM 44 HETNAM AYM 3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL- HETNAM 2 AYM 2-YL)METHYL]ACRYLAMIDE FORMUL AYM C19 H20 N4 O1 RESIDUE AZ1 29 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O3 O4 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 1 C9 CONECT O4 2 C9 HO4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO1 1 O1 CONECT HO4 1 O4 END HET AZ1 29 HETNAM AZ1 AZELAIC ACID FORMUL AZ1 C9 H16 O4 RESIDUE AZ2 52 CONECT C1 3 C2 C19 C26 CONECT C2 4 C1 C5 H21 H22 CONECT C5 4 C2 O7 C15 H51 CONECT O7 2 C5 C8 CONECT C8 4 O7 C11 H81 H82 CONECT C11 4 C8 H111 H112 H113 CONECT C15 3 C5 O16 O18 CONECT O16 2 C15 H161 CONECT O18 1 C15 CONECT C19 3 C1 C21 H191 CONECT C21 3 C19 C23 H211 CONECT C23 3 C21 C24 O28 CONECT C24 3 C23 C26 H241 CONECT C26 3 C1 C24 H261 CONECT O28 2 C23 C29 CONECT C29 4 O28 C32 H291 H292 CONECT C32 4 C29 C35 H321 H322 CONECT C35 3 C32 C36 C43 CONECT C36 3 C35 C38 H361 CONECT C38 3 C36 C40 H381 CONECT C40 3 C38 C41 O45 CONECT C41 3 C40 C43 H411 CONECT C43 3 C35 C41 H431 CONECT O45 2 C40 S46 CONECT S46 4 O45 C47 O51 O52 CONECT C47 4 S46 H471 H472 H473 CONECT O51 1 S46 CONECT O52 1 S46 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 O16 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H361 1 C36 CONECT H381 1 C38 CONECT H411 1 C41 CONECT H431 1 C43 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET AZ2 52 HETSYN AZ2 AZ 242 HETNAM AZ2 (2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ET HETNAM 2 AZ2 HOXY)PHENYL]PROPANOIC ACID FORMUL AZ2 C20 H24 O7 S1 RESIDUE AZA 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 N8 CONECT N8 2 N7 N9 CONECT N9 3 C4 N8 HN9 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN9 1 N9 END HET AZA 14 HETNAM AZA 8-AZAXANTHINE FORMUL AZA C4 H3 N5 O2 RESIDUE AZC 34 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 C9 O8 CONECT C9 4 C8 H91 H92 H93 CONECT O8 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AZC 34 HETNAM AZC N-ACETYL-N'-BETA-D-GLUCOPYRANOSYL UREA FORMUL AZC C9 H16 N2 O7 RESIDUE AZD 42 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H6 1 C6 END HET AZD 42 HETNAM AZD 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-DIPHOSPHATE FORMUL AZD C10 H15 N5 O10 P2 RESIDUE AZE 50 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET AZE 50 HETNAM AZE ALL-TRANS AXEROPHTHENE FORMUL AZE C20 H30 RESIDUE AZF 22 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 N H2C1 H2C2 CONECT N 3 C2 N2 H CONECT C5 4 C4 C6 N2 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT N2 3 N C5 H2 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HB 1 O3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H 1 N CONECT H2 1 N2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET AZF 22 HETNAM AZF AZAFAGOMINE FORMUL AZF C5 H12 N2 O3 RESIDUE AZG 15 CONECT C4 3 N3 C5 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 HO6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 N8 HN7 CONECT N8 2 N7 N9 CONECT N9 2 C4 N8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO6 1 O6 CONECT HN7 1 N7 END HET AZG 15 HETSYN AZG 8-AZAGUANINE HETNAM AZG 5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL FORMUL AZG C4 H4 N6 O1 RESIDUE AZI 3 CONECT N1 1 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 END HET AZI 3 HETNAM AZI AZIDE ION FORMUL AZI N3 1- RESIDUE AZK 25 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 2 CE NZ2 CONECT NZ2 2 NZ NZ3 CONECT NZ3 1 NZ2 CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O END HET AZK 25 HETSYN AZK EPSILON-AZIDO-LYSINE HETNAM AZK (S)-2-AMINO-6-AZIDOHEXANOIC ACID FORMUL AZK C6 H14 N4 O1 RESIDUE AZL 63 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 N7 HN6 CONECT N7 3 N6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 N8 C10 H9 CONECT N8 3 C9 C12 C14 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N8 C11 H121 H122 CONECT C14 3 N8 O14 C15 CONECT O14 1 C14 CONECT C15 4 C14 N9 C16 H15 CONECT N9 3 C15 C23 HN9 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 N9 O23 O24 CONECT O23 1 C23 CONECT O24 2 C23 C24 CONECT C24 4 O24 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT HN9 1 N9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET AZL 63 HETNAM AZL 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE FORMUL AZL C21 H33 N5 O4 RESIDUE AZM 19 CONECT C1 3 N3 S1 S2 CONECT C2 3 N2 N4 S2 CONECT C3 3 C4 N4 O3 CONECT C4 4 C3 H41 H42 H43 CONECT N1 3 S1 HN11 HN12 CONECT N2 2 C2 N3 CONECT N3 2 C1 N2 CONECT N4 3 C2 C3 HN4 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 C3 CONECT S1 4 C1 N1 O1 O2 CONECT S2 2 C1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN4 1 N4 END HET AZM 19 HETNAM AZM 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL AZM C4 H6 N4 O3 S2 RESIDUE AZN 30 CONECT C2 3 C4 C5 C1 CONECT C3 3 C1 C6 C7 CONECT C4 3 C2 C8 C9 CONECT C5 3 C2 C10 O1 CONECT C8 3 C4 C6 O2 CONECT C9 3 C4 C13 H9 CONECT C10 3 C5 C13 O3 CONECT C11 3 C14 C6 H11 CONECT C12 3 C14 C7 H12 CONECT C14 3 C11 C12 H14 CONECT C13 3 C9 C10 S1 CONECT C1 3 C2 C3 O CONECT C6 3 C3 C8 C11 CONECT C7 3 C3 C12 H7 CONECT O6 2 S1 H6 CONECT O4 1 S1 CONECT O3 2 C10 H3 CONECT O1 2 C5 H1 CONECT O5 1 S1 CONECT O 1 C1 CONECT O2 1 C8 CONECT S1 4 C13 O6 O4 O5 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H6 1 O6 CONECT H3 1 O3 CONECT H1 1 O1 END HET AZN 30 HETNAM AZN ALIZARIN RED FORMUL AZN C14 H8 O7 S1 RESIDUE AZO 47 CONECT N1 1 C1 CONECT C1 2 N1 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O1 CONECT O1 2 C7 C8 CONECT C8 3 O1 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N3 O2 CONECT N3 2 C10 C11 CONECT C11 3 N3 N2 H11 CONECT N2 2 C8 C11 CONECT O2 2 C10 C12 CONECT C12 3 O2 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 O3 O4 CONECT O3 1 C19 CONECT O4 2 C19 C20 CONECT C20 4 O4 H201 H202 H203 CONECT C21 3 C18 O5 H21 CONECT O5 2 C21 C22 CONECT C22 4 O5 H221 H222 H223 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET AZO 47 HETSYN AZO AZOXYSTROBIN HETNAM AZO METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY HETNAM 2 AZO }PHENYL)-3-METHOXYACRYLATE FORMUL AZO C22 H17 N3 O5 RESIDUE AZP 89 CONECT N 3 CAI CA HN CONECT CAI 3 N OAH OAL CONECT OAH 2 CAI CAG CONECT CAG 4 OAH CAE HAG1 HAG2 CONECT CAE 3 CAG CAD CAF CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAE CAA HAF CONECT OAL 1 CAI CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O NAS CONECT O 1 C CONECT NAS 3 C CAT HAS CONECT CAT 4 NAS CAV CAU HAT CONECT CAV 4 CAT CAW HAV1 HAV2 CONECT CAW 3 CAV CBF CBJ CONECT CBF 3 CAW CBG HBF CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CAW CBI HBJ CONECT CAU 3 CAT OAY NAX CONECT OAY 1 CAU CONECT NAX 3 CAU NAZ HAX CONECT NAZ 3 NAX CBA CBK CONECT CBA 4 NAZ CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 3 CBB NBE OBD CONECT NBE 3 CBC HBE1 HBE2 CONECT OBD 1 CBC CONECT CBK 3 NAZ OBL CBM CONECT OBL 1 CBK CONECT CBM 4 CBK CBO HBM1 HBM2 CONECT CBO 4 CBM OBN CBP HBO CONECT OBN 2 CBO HBN CONECT CBP 3 CBO OBQ OBR CONECT OBQ 1 CBP CONECT OBR 2 CBP CBS CONECT CBS 4 OBR CBT HBS1 HBS2 CONECT CBT 4 CBS HBT1 HBT2 HBT3 CONECT HN 1 N CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HAS 1 NAS CONECT HAT 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HAX 1 NAX CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBE1 1 NBE CONECT HBE2 1 NBE CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBO 1 CBO CONECT HBN 1 OBN CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBT3 1 CBT END HET AZP 89 HETNAM AZP (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14- HETNAM 2 AZP HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7 HETNAM 3 AZP ,10,11-TETRAAZAPENTADECAN-15-OATE FORMUL AZP C32 H43 N5 O9 RESIDUE AZQ 40 CONECT C1 3 C2 N3 O1 CONECT C2 4 C1 C3 C11 H2 CONECT C3 3 C2 N1 O2 CONECT N1 3 C3 C4 N3 CONECT C4 3 N1 N2 N4 CONECT N2 2 C4 C5 CONECT C5 3 N2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 N3 CONECT N3 3 C1 N1 C10 CONECT O1 1 C1 CONECT C11 4 C2 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 H131 H132 CONECT O2 1 C3 CONECT N4 3 C4 C14 C15 CONECT C14 4 N4 H141 H142 H143 CONECT C15 4 N4 H151 H152 H153 CONECT C16 4 C8 H161 H162 H163 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET AZQ 40 HETNAM AZQ AZAPROPAZONE FORMUL AZQ C16 H18 N4 O2 RESIDUE AZR 45 CONECT C7 4 C18 H71 H72 H73 CONECT S8 2 C25 C26 CONECT O9 1 C20 CONECT O10 1 C21 CONECT O11 2 N14 C23 CONECT N12 3 S17 C18 C20 CONECT N13 3 C19 C21 H13 CONECT N14 2 O11 C22 CONECT N15 2 C24 C26 CONECT N16 3 C26 H161 H162 CONECT S17 4 N12 O32 O33 O34 CONECT C18 4 C7 N12 C19 H18 CONECT C19 4 N13 C18 C20 H19 CONECT C20 3 O9 N12 C19 CONECT C21 3 O10 N13 C22 CONECT C22 3 N14 C21 C24 CONECT C23 4 O11 C27 C28 C29 CONECT C24 3 N15 C22 C25 CONECT C25 3 S8 C24 H25 CONECT C26 3 S8 N15 N16 CONECT C27 4 C23 H271 H272 H273 CONECT C28 4 C23 H281 H282 H283 CONECT C29 3 C23 O30 O31 CONECT O30 2 C29 H30 CONECT O31 1 C29 CONECT O32 1 S17 CONECT O33 1 S17 CONECT O34 2 S17 H34 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H13 1 N13 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H30 1 O30 CONECT H34 1 O34 END HET AZR 45 HETNAM AZR AZTREONAM FORMUL AZR C13 H17 N5 O8 S2 RESIDUE AZT 47 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H6 1 C6 END HET AZT 47 HETNAM AZT 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE FORMUL AZT C10 H16 N5 O13 P3 RESIDUE AZX 49 CONECT F29 1 C27 CONECT C27 4 F29 F30 F31 C24 CONECT F30 1 C27 CONECT F31 1 C27 CONECT C24 4 C27 O25 C26 C23 CONECT O25 2 C24 HO25 CONECT C26 4 C24 H261 H262 H263 CONECT C23 3 C24 O28 N22 CONECT O28 1 C23 CONECT N22 3 C23 C18 HN22 CONECT C18 3 N22 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C19 3 C18 CL1 C20 CONECT CL1 1 C19 CONECT C20 3 C19 C15 H20 CONECT C15 3 C16 C20 S12 CONECT S12 4 C15 O14 O15 C1 CONECT O14 1 S12 CONECT O15 1 S12 CONECT C1 3 S12 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 C7 CONECT C7 3 C4 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C11 C10 CONECT C11 4 N9 H111 H112 H113 CONECT C10 4 N9 H101 H102 H103 CONECT HO25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN22 1 N22 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET AZX 49 HETNAM AZX 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHY HETNAM 2 AZX LPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE FORMUL AZX C19 H18 Cl1 F3 N2 O5 S1 RESIDUE B08 49 CONECT CAN 3 CAI CAW HAN CONECT CAI 3 CAN CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAO HAJ CONECT CAO 3 CAJ CAW HAO CONECT CAW 3 CAN CAO CAY CONECT CAY 3 CAW CAT CAQ CONECT CAT 3 CAY CAZ HAT CONECT CAQ 3 CAY CAL HAQ CONECT CAL 3 CAQ CAR HAL CONECT CAR 3 CAL CAZ HAR CONECT CAZ 3 CAT CAR CAX CONECT CAX 3 CAZ CAS CAP CONECT CAS 3 CAX CAV HAS CONECT CAP 3 CAX CAK HAP CONECT CAK 3 CAP CAM HAK CONECT CAM 3 CAK CAV HAM CONECT CAV 3 CAS CAM CAU CONECT CAU 4 CAV CBA HAU1 HAU2 CONECT CBA 4 CAU PBB PBC OAC CONECT PBB 4 CBA OAD OAE OAA CONECT OAD 1 PBB CONECT OAE 2 PBB HOAE CONECT OAA 2 PBB HOAA CONECT PBC 4 CBA OAF OAG OAB CONECT OAF 1 PBC CONECT OAG 2 PBC HOAG CONECT OAB 2 PBC HOAB CONECT OAC 2 CBA HOAC CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HOAE 1 OAE CONECT HOAA 1 OAA CONECT HOAG 1 OAG CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET B08 49 HETSYN B08 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIY HETSYN 2 B08 L]BIS(PHOSPHONIC ACID) HETNAM B08 (1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ET HETNAM 2 B08 HYL)-PHOSPHONIC ACID FORMUL B08 C20 H20 O7 P2 RESIDUE B11 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 HO7 CONECT C8 4 C5 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 S16 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT S16 4 N13 N17 O18 O19 CONECT N17 3 S16 C20 H17 CONECT O18 1 S16 CONECT O19 1 S16 CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C22 C27 CONECT C27 3 O26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 F1 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT F1 1 C30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 END HET B11 59 HETSYN B11 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)P HETSYN 2 B11 IPERIDINE-1-SULFONAMIDE HETNAM B11 N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO HETNAM 2 B11 ]PIPERIDINE-1-SULFONAMIDE FORMUL B11 C24 H26 F1 N3 O4 S1 RESIDUE B12 179 CONECT CO 4 N21 N22 N23 N24 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C5M C6B CONECT C5M 4 C5B HM51 HM52 HM53 CONECT C6B 3 C5B C6M C7B CONECT C6M 4 C6B HM61 HM62 HM63 CONECT C7B 3 C8B C6B H7B CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HM61 1 C6M CONECT HM62 1 C6M CONECT HM63 1 C6M CONECT H7B 1 C7B END HET B12 179 HETNAM B12 COBALAMIN FORMUL B12 C62 H88 Co1 N13 O14 P1 RESIDUE B13 178 CONECT O5 1 P CONECT P 4 O5 O4 O2 O3 CONECT O4 2 P HO4 CONECT O2 2 P C3R CONECT C3R 4 O2 C4R C2R H3R CONECT C4R 4 C3R C5R O6R H4R CONECT C5R 4 C4R O8R H5R H1 CONECT O8R 2 C5R HO8R CONECT O6R 2 C4R C1R CONECT C1R 4 O6R N1B C2R H1R CONECT N1B 3 C1R C2B C8B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 N3B C4B C8B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B O5B C6B CONECT O5B 2 C5B HO5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 N1B C9B C7B CONECT C2R 4 C3R C1R O7R H2R CONECT O7R 2 C2R HO7R CONECT O3 2 P C2P CONECT C2P 4 O3 C3P C1P H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT C1P 4 C2P N59 H1P1 H1P2 CONECT N59 3 C1P C57 HN59 CONECT C57 3 N59 O58 C56 CONECT O58 1 C57 CONECT C56 4 C57 C55 H561 H562 CONECT C55 4 C56 C17 H551 H552 CONECT C17 4 C55 C54 C18 C16 CONECT C54 4 C17 H541 H542 H543 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 N62 O63 CONECT N62 3 C61 H621 H622 CONECT O63 1 C61 CONECT C19 4 C18 C1 N24 H19 CONECT C1 4 C19 C2 C20 N21 CONECT C2 4 C1 C3 C26 C25 CONECT C3 4 C2 C4 C30 H3 CONECT C4 4 C3 C5 N21 H4 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 N33 O34 CONECT N33 3 C32 H331 H332 CONECT O34 1 C32 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 N29 O28 CONECT N29 3 C27 H291 H292 CONECT O28 1 C27 CONECT C25 4 C2 H251 H252 H253 CONECT C20 4 C1 H201 H202 H203 CONECT N21 3 C1 C4 CO CONECT N24 3 C19 CO C16 CONECT CO 4 N21 N24 N23 N22 CONECT C16 4 C17 N24 C15 H16 CONECT C15 3 C16 C53 C14 CONECT C53 4 C15 H531 H532 H533 CONECT C14 3 C15 N23 C13 CONECT N23 3 CO C14 C11 CONECT C13 4 C14 C48 C12 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 N52 O51 CONECT N52 3 C50 H521 H522 CONECT O51 1 C50 CONECT C12 4 C13 C46 C47 C11 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C11 4 N23 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N22 C8 CONECT N22 3 CO C9 C6 CONECT C8 4 C9 C41 C7 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 N45 O44 CONECT N45 3 C43 H451 H452 CONECT O44 1 C43 CONECT C7 4 C8 C6 C36 C37 CONECT C6 3 C5 N22 C7 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT HO4 1 O4 CONECT H3R 1 C3R CONECT H5R 1 C5R CONECT HO8R 1 O8R CONECT H1R 1 C1R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HO5B 1 O5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H2R 1 C2R CONECT HO7R 1 O7R CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT HN59 1 N59 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H16 1 C16 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H4R 1 C4R CONECT H1 1 C5R END HET B13 178 HETNAM B13 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE FORMUL B13 C60 H88 Co1 N13 O15 P1 RESIDUE B15 53 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT C16 3 C14 C15 H16 CONECT C10 3 C13 N9 O10 CONECT C11 3 C12 C13 H11 CONECT C12 3 C11 C15 H12 CONECT C13 3 C10 C11 C14 CONECT C14 3 C16 C13 H14 CONECT C15 3 C16 C12 C17 CONECT C17 4 C15 N18 H171 H172 CONECT C19 4 C20 N18 H191 H192 CONECT C20 3 C19 O3 O5 CONECT C21 4 C22 N18 H211 H212 CONECT C22 3 C21 O4 O6 CONECT N1 3 S HN11 HN12 CONECT N9 3 C8 C10 HN9 CONECT N18 3 C17 C19 C21 CONECT O1 1 S CONECT O2 1 S CONECT O10 1 C10 CONECT O3 2 C20 CU CONECT O4 2 C22 CU CONECT O5 1 C20 CONECT O6 1 C22 CONECT S 4 C4 N1 O1 O2 CONECT CU 2 O3 O4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN9 1 N9 END HET B15 53 HETNAM B15 [2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CAR HETNAM 2 B15 BONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER FORMUL B15 C20 H21 Cu1 N3 O7 S1 RESIDUE B17 54 CONECT S 4 N O1 O2 C4 CONECT N 3 S HN1 HN2 CONECT O1 1 S CONECT O2 1 S CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C8 H152 H153 CONECT C8 4 C15 N1 H81 H82 CONECT N1 3 C8 C11 C16 CONECT C11 4 N1 C14 H111 H112 CONECT C14 3 C11 O3 O4 CONECT O3 2 C14 CU1 CONECT O4 1 C14 CONECT C16 4 N1 C17 H161 H162 CONECT C17 3 C16 O5 O6 CONECT O5 2 C17 CU1 CONECT O6 1 C17 CONECT CU1 2 O3 O5 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 END HET B17 54 HETNAM B17 {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL HETNAM 2 B17 ]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO HETNAM 3 B17 ~13~}COPPER FORMUL B17 C17 H23 Cu1 N3 O9 S1 RESIDUE B18 55 CONECT C01 3 C02 C06 C15 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 C05 N09 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 3 C03 C08 C10 CONECT C08 3 C07 N09 C13 CONECT N09 3 C04 C08 HN09 CONECT C10 4 C07 C11 C31 H10 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 HN12 CONECT C13 3 C08 N12 O14 CONECT O14 1 C13 CONECT C15 3 C01 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 3 N17 S19 N22 CONECT S19 2 C18 C20 CONECT C20 3 S19 C21 H20 CONECT C21 3 C20 N22 C23 CONECT N22 2 C18 C21 CONECT C23 3 C21 N24 O25 CONECT N24 3 C23 C26 HN24 CONECT O25 1 C23 CONECT C26 4 N24 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT C31 4 C10 H311 H312 H313 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HN09 1 N09 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN12 1 N12 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT HN24 1 N24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET B18 55 HETNAM B18 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3 HETNAM 2 B18 -THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BET HETNAM 3 B18 A-CARBOLINE-6-CARBOXAMIDE FORMUL B18 C21 H24 N6 O3 S1 RESIDUE B19 44 CONECT C11 4 C10 H111 H112 H113 CONECT C10 4 C11 C12 O3 O4 CONECT C12 4 C10 H121 H122 H123 CONECT O3 2 C10 C2 CONECT O4 2 C10 C3 CONECT C3 4 O4 C4 C2 H3 CONECT C4 4 C3 O5 C5 H4 CONECT O5 2 C4 C7 CONECT C7 4 O5 C8 C9 O6 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT O6 2 C7 C5 CONECT C5 4 C4 O6 C6 H5 CONECT C6 4 C5 O2 H61 H62 CONECT O2 2 C6 C2 CONECT C2 4 O3 C3 O2 C1 CONECT C1 4 C2 N2 H11 H12 CONECT N2 3 C1 S1 HN2 CONECT S1 4 N2 O7 O8 N1 CONECT O7 1 S1 CONECT O8 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET B19 44 HETNAM B19 N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH HETNAM 2 B19 -BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}SULFA HETNAM 3 B19 MIDE FORMUL B19 C12 H22 N2 O7 S1 RESIDUE B1F 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B1F 24 HETNAM B1F PHENYLALANINE BORONIC ACID FORMUL B1F C8 H12 B1 N1 O2 RESIDUE B1L 49 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C8 HN8 CONECT C8 4 N8 C9 C14 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 4 C8 N13 H141 H142 CONECT O9 2 C9 C15 CONECT C15 3 O9 O15 C16 CONECT O15 1 C15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O19 2 C19 H19 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H19 1 O19 END HET B1L 49 HETSYN B1L BALANOL ANALOG 1 HETNAM B1L 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-HYDROXYBENZOAT HETNAM 2 B1L E FORMUL B1L C20 H22 N2 O5 RESIDUE B1M 177 CONECT CO 4 N21 N22 N23 N24 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C6B O5M CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C8B C6B H7B CONECT O5M 2 C5B C5O CONECT C5O 4 O5M HO51 HO52 HO53 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT HO51 1 C5O CONECT HO52 1 C5O CONECT HO53 1 C5O END HET B1M 177 HETSYN B1M FACTOR IIIM HETNAM B1M CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE FORMUL B1M C61 H86 Co1 N13 O15 P1 3+ RESIDUE B1P 24 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' O1' C2' H1' CONECT O1' 2 C1' HO1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HO1' 1 O1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET B1P 24 HETSYN B1P ABASIC DEOXYRIBOSE HETNAM B1P 2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSE FORMUL B1P C5 H11 O7 P1 RESIDUE B1V 35 CONECT F27 1 C24 CONECT C24 4 F27 F25 F26 C9 CONECT F25 1 C24 CONECT F26 1 C24 CONECT C9 3 C24 N11 C7 CONECT N11 2 C9 C1 CONECT C7 3 C9 C5 H7 CONECT C5 3 C7 O13 N3 CONECT O13 2 C5 H13 CONECT N3 2 C5 C1 CONECT C1 3 N11 N3 S14 CONECT S14 2 C1 C15 CONECT C15 4 S14 C16 H151 H152 CONECT C16 3 C15 O23 N17 CONECT O23 1 C16 CONECT N17 3 C16 C18 C22 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 N17 C21 H221 H222 CONECT H7 1 C7 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 END HET B1V 35 HETSYN B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHY HETSYN 2 B1V L)PYRIMIDIN-4(1H)-ONE HETNAM B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROM HETNAM 2 B1V ETHYL)PYRIMIDIN-4-OL FORMUL B1V C12 H14 F3 N3 O2 S1 RESIDUE B21 26 CONECT CAL 4 OAP HAL1 HAL2 HAL3 CONECT OAP 2 CAL CAH CONECT CAH 3 OAP CAK CAF CONECT CAK 3 CAH CAI HAK CONECT CAI 3 CAK CAJ HAI CONECT CAJ 3 CAI CAG HAJ CONECT CAG 3 CAJ CAF HAG CONECT CAF 3 CAH CAG CAB CONECT CAB 3 CAF OAM CAD CONECT OAM 2 CAB CAA CONECT CAD 3 CAB CAC HAD CONECT CAC 3 CAD CAA HAC CONECT CAA 3 OAM CAC CAE CONECT CAE 3 CAA OAO OAN CONECT OAO 1 CAE CONECT OAN 2 CAE HOAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HOAN 1 OAN END HET B21 26 HETNAM B21 5-(2-METHOXYPHENYL)-2-FUROIC ACID FORMUL B21 C12 H10 O4 RESIDUE B22 57 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN12 HN11 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 3 C11 C15 H16 CONECT N17 3 C15 C18 HN17 CONECT C18 3 N17 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H212 H211 CONECT C22 3 C21 OXA OXB CONECT OXA 1 C22 CONECT OXB 2 C22 CU CONECT C23 4 N20 C24 H231 H232 CONECT C24 3 C23 OXC OXD CONECT OXC 1 C24 CONECT OXD 2 C24 CU CONECT CU 2 OXB OXD CONECT HN12 1 N1 CONECT HN11 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 END HET B22 57 HETNAM B22 [2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO HETNAM 2 B22 )CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO}DIACETATO(2-)- HETNAM 3 B22 KAPPAO]COPPER FORMUL B22 C21 H22 Cu1 N4 O8 S1 RESIDUE B23 24 CONECT OAN 2 CAE HOAN CONECT CAE 3 OAN OAO CAA CONECT OAO 1 CAE CONECT CAA 3 CAE OAM CAC CONECT OAM 2 CAA CAB CONECT CAC 3 CAA CAD HAC CONECT CAD 3 CAC CAB HAD CONECT CAB 3 OAM CAD CAF CONECT CAF 3 CAB CAG CAH CONECT CAG 3 CAF CAJ HAG CONECT CAJ 3 CAG CAI HAJ CONECT CAI 3 CAJ CAK HAI CONECT CAK 3 CAI CAH HAK CONECT CAH 3 CAF CAK NAL CONECT NAL 3 CAH OAQ OAP CONECT OAQ 1 NAL CONECT OAP 1 NAL CONECT HOAN 1 OAN CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK END HET B23 24 HETNAM B23 5-(2-NITROPHENYL)-2-FUROIC ACID FORMUL B23 C11 H7 N1 O5 RESIDUE B28 49 CONECT CAM 3 CAI CAW HAM CONECT CAI 3 CAM CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAN HAJ CONECT CAN 3 CAJ CAW HAN CONECT CAW 3 CAM CAN CAX CONECT CAX 3 CAW CAQ CAP CONECT CAQ 3 CAX CAS HAQ CONECT CAS 3 CAQ CAY HAS CONECT CAP 3 CAX CAR HAP CONECT CAR 3 CAP CAY HAR CONECT CAY 3 CAS CAR CAZ CONECT CAZ 3 CAY CAT CAO CONECT CAT 3 CAZ CAV HAT CONECT CAO 3 CAZ CAK HAO CONECT CAK 3 CAO CAL HAK CONECT CAL 3 CAK CAV HAL CONECT CAV 3 CAT CAL CAU CONECT CAU 4 CAV CBA HAU1 HAU2 CONECT CBA 4 CAU PBB PBC OAC CONECT PBB 4 CBA OAD OAE OAA CONECT OAD 2 PBB HOAD CONECT OAE 1 PBB CONECT OAA 2 PBB HOAA CONECT PBC 4 CBA OAF OAG OAB CONECT OAF 1 PBC CONECT OAG 2 PBC HOAG CONECT OAB 2 PBC HOAB CONECT OAC 2 CBA HOAC CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HOAD 1 OAD CONECT HOAA 1 OAA CONECT HOAG 1 OAG CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET B28 49 HETSYN B28 [1-HYDROXY-2-(1,1':4',1''-TERPHENYL-3-YL)ETHANE-1,1-DIY HETSYN 2 B28 L]BIS(PHOSPHONIC ACID) HETNAM B28 (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ET HETNAM 2 B28 HYL)-PHOSPHONIC ACID FORMUL B28 C20 H20 O7 P2 RESIDUE B29 48 CONECT CAY 3 CAP CAX CAZ CONECT CAP 3 CAY CAI HAP CONECT CAI 3 CAP CAH HAI CONECT CAH 3 CAI CAO HAH CONECT CAO 3 CAH CAX HAO CONECT CAX 3 CAY CAO OAT CONECT OAT 2 CAX CBA CONECT CBA 3 OAT CAZ CAW CONECT CAZ 3 CAY CBA CAQ CONECT CAQ 3 CAZ CAK HAQ CONECT CAK 3 CAQ CAN HAK CONECT CAN 3 CAK CAW HAN CONECT CAW 3 CBA CAN CAV CONECT CAV 3 CAW CAR CAM CONECT CAR 3 CAV CAU HAR CONECT CAM 3 CAV CAJ HAM CONECT CAJ 3 CAM CAL HAJ CONECT CAL 3 CAJ CAU HAL CONECT CAU 3 CAR CAL CAS CONECT CAS 4 CAU CBB HAS1 HAS2 CONECT CBB 4 CAS PBC PBD OAC CONECT PBC 4 CBB OAD OAE OAA CONECT OAD 1 PBC CONECT OAE 2 PBC HOAE CONECT OAA 2 PBC HOAA CONECT PBD 4 CBB OAF OAG OAB CONECT OAF 1 PBD CONECT OAG 2 PBD HOAG CONECT OAB 2 PBD HOAB CONECT OAC 2 CBB HOAC CONECT HAP 1 CAP CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAR 1 CAR CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HOAE 1 OAE CONECT HOAA 1 OAA CONECT HOAG 1 OAG CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET B29 48 HETSYN B29 [2-(3-DIBENZO[B,D]FURAN-4-YLPHENYL)-1-HYDROXYETHANE-1,1 HETSYN 2 B29 -DIYL]BIS(PHOSPHONIC ACID) HETNAM B29 [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-E HETNAM 2 B29 THYL]-PHOSPHONIC ACID FORMUL B29 C20 H18 O8 P2 RESIDUE B2A 14 CONECT N 3 CA H HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA HB1 HB2 HB3 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2A 14 HETNAM B2A ALANINE BORONIC ACID FORMUL B2A C2 H8 B1 N1 O2 RESIDUE B2F 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2F 24 HETNAM B2F PHENYLALANINE BORONIC ACID FORMUL B2F C8 H12 B1 N1 O2 RESIDUE B2G 45 CONECT C1A 4 C2A O5A O1A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A HB CONECT O3A 2 C3A HC CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B HD CONECT C3B 4 C2B C4B O3B HE CONECT C4B 4 C3B C5B O4B HF CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B H2B CONECT O3B 2 C3B H3B CONECT O4B 2 C4B H4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT O1A 2 C1A HA CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HB 1 O2A CONECT HC 1 O3A CONECT H6A 1 O6A CONECT H1B 1 C1B CONECT HD 1 C2B CONECT HE 1 C3B CONECT HF 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H4B 1 O4B CONECT H6B 1 O6B CONECT HA 1 O1A END HET B2G 45 HETSYN B2G BETA-1,4-GALACTOBIOSIDE HETNAM B2G GALACTOBIOSE FORMUL B2G C12 H22 O11 RESIDUE B2I 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG11 HG12 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2I 23 HETNAM B2I ISOLEUCINE BORONIC ACID FORMUL B2I C5 H14 B1 N1 O2 RESIDUE B2S 41 CONECT C13 4 O2 C12 H13 H13A CONECT O2 2 C13 C12 CONECT C12 4 C13 O2 C5 C2 CONECT C5 4 C12 C14 C4 C6 CONECT C14 4 C5 H14 H14A H14B CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C12 C3 O1 H2 CONECT O1 2 C2 C11 CONECT C11 4 O1 C10 C6 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C16 C8 CONECT C16 4 C9 H16 H16A H16B CONECT C8 3 C9 O5 C7 CONECT O5 1 C8 CONECT C7 4 C8 O4 C6 H7 CONECT O4 2 C7 HO4 CONECT C6 4 C5 C11 C7 C15 CONECT C15 4 C6 O6 H15 H15A CONECT O6 2 C15 HO6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H7 1 C7 CONECT HO4 1 O4 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO6 1 O6 END HET B2S 41 HETNAM B2S (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec HETNAM 2 B2S -9-en-8-one FORMUL B2S C15 H20 O6 RESIDUE B2V 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2V 20 HETNAM B2V VALINE BORONIC ACID FORMUL B2V C4 H12 B1 N1 O2 RESIDUE B30 40 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 C14 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C12 OXA OXB CONECT OXA 1 C13 CONECT OXB 2 C13 CU CONECT C14 4 N11 C15 H141 H142 CONECT C15 3 C14 OXC OXD CONECT OXC 2 C15 CU CONECT OXD 1 C15 CONECT CU 2 OXB OXC CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET B30 40 HETNAM B30 {2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO] HETNAM 2 B30 DIACETATO(2-)-KAPPAO}COPPER FORMUL B30 C13 H15 Cu1 N3 O7 S1 RESIDUE B33 41 CONECT C10 4 C9 N11 H101 H102 CONECT C12 4 C13 N11 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C10 C8 H91 H92 CONECT N11 3 C10 C12 HN11 CONECT C14 4 C13 H141 H142 H143 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN3 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET B33 41 HETSYN B33 BE3 HETNAM B33 N-ETHYL-N-[3-(PROPYLAMINO)PROPYL]PROPANE-1,3-DIAMINE FORMUL B33 C11 H27 N3 RESIDUE B3A 16 CONECT CG 4 CB HG1 HG2 HG3 CONECT CB 4 CG N CA HB CONECT N 3 CB H H2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3A 16 HETNAM B3A (3S)-3-AMINOBUTANOIC ACID FORMUL B3A C4 H9 N1 O2 RESIDUE B3D 19 CONECT OE1 2 CD HE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG N CA HB CONECT N 3 CB H H2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE1 1 OE1 CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3D 19 HETNAM B3D 3-AMINOPENTANEDIOIC ACID FORMUL B3D C5 H9 N1 O4 RESIDUE B3E 22 CONECT N 3 CB H H2 CONECT CB 4 N CG CA HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 3 CD OF2 OF1 CONECT OF2 1 CE CONECT OF1 2 CE HOF1 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HOF1 1 OF1 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3E 22 HETNAM B3E (3S)-3-AMINOHEXANEDIOIC ACID FORMUL B3E C6 H11 N1 O4 RESIDUE B3H 51 CONECT O11 1 C11 CONECT C11 3 O11 C12 O41 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O21 1 C21 CONECT C21 3 O21 C22 O42 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C41 4 O41 C42 H411 H412 CONECT O41 2 C11 C41 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C21 C42 CONECT C43 4 C42 O43 H431 H432 CONECT O43 2 C43 HO43 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HO43 1 O43 END HET B3H 51 HETNAM B3H (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE FORMUL B3H C16 H30 O5 RESIDUE B3I 15 CONECT C2 3 C3 C1 I1 CONECT C3 3 C2 C4 I2 CONECT C5 3 C6 C4 I3 CONECT C6 3 C5 C1 H6 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C1 3 C2 C6 C CONECT C4 3 C3 C5 H4 CONECT I1 1 C2 CONECT I2 1 C3 CONECT I3 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT H4 1 C4 END HET B3I 15 HETNAM B3I 2,3,5-TRIIODOBENZOIC ACID FORMUL B3I C7 H3 I3 O2 RESIDUE B3K 27 CONECT N 3 CB H H2 CONECT CB 4 N CG CA HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CF HE2 HE3 CONECT CF 4 CE NZ HF1 HF2 CONECT NZ 3 CF HNZ1 HNZ2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3K 27 HETNAM B3K (3S)-3,7-DIAMINOHEPTANOIC ACID FORMUL B3K C7 H16 N2 O2 RESIDUE B3N 47 CONECT O23 1 C13 CONECT C13 3 O23 C14 N12 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N20 C18 CONECT N20 3 C17 C22 C21 CONECT C22 4 N20 H221 H222 H223 CONECT C21 4 N20 H211 H212 H213 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N12 3 C13 C10 H12 CONECT C10 4 N12 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C1 H51 H52 CONECT C1 4 C5 O2 N3 H1 CONECT O2 2 C1 HO2 CONECT N3 2 C1 O4 CONECT O4 1 N3 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H12 1 N12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H1 1 C1 CONECT HO2 1 O2 END HET B3N 47 HETNAM B3N 4-DIMETHYLAMINO-N-(6-HYDROXYCARBAMOYETHYL)BENZAMIDE-N-H HETNAM 2 B3N YDROXY-7-(4-DIMETHYLA MINOBENZOYL)AMINOHEPTANAMIDE FORMUL B3N C16 H25 N3 O3 RESIDUE B3P 45 CONECT C1 4 C2 C3 H11 H12 CONECT C2 4 C1 N2 H21 H22 CONECT C3 4 C1 N1 H31 H32 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C5 C6 C7 CONECT C5 4 C4 O4 H51 H52 CONECT C6 4 C4 O5 H61 H62 CONECT C7 4 C4 O6 H71 H72 CONECT N2 3 C2 C8 HN2 CONECT C8 4 N2 C9 C10 C11 CONECT C9 4 C8 O1 H91 H92 CONECT C10 4 C8 O2 H101 H102 CONECT C11 4 C8 O3 H111 H112 CONECT O1 2 C9 HO1 CONECT O2 2 C10 HO2 CONECT O3 2 C11 HO3 CONECT O4 2 C5 HO4 CONECT O5 2 C6 HO5 CONECT O6 2 C7 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET B3P 45 HETNAM B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLA HETNAM 2 B3P MINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL FORMUL B3P C11 H26 N2 O6 RESIDUE B3S 17 CONECT N 3 CB H H2 CONECT OD 2 CG HD CONECT CG 4 OD CB HG3 HG2 CONECT CB 4 N CG CA HB CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HD 1 OD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3S 17 HETNAM B3S (3R)-3-AMINO-4-HYDROXYBUTANOIC ACID FORMUL B3S C4 H9 N1 O3 RESIDUE B3X 20 CONECT OE1 1 CD CONECT CD 3 OE1 NE2 CG CONECT NE2 3 CD HE21 HE22 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG N CA HB CONECT N 3 CB H H2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3X 20 HETNAM B3X (3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID FORMUL B3X C5 H10 N2 O3 RESIDUE B3Y 27 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA N CG HB CONECT N 3 CB H H2 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG CE2 CE1 CONECT CE2 3 CD CF2 HE2 CONECT CF2 3 CE2 CZ HF2 CONECT CZ 3 CF2 OH CF1 CONECT OH 2 CZ HOH CONECT CF1 3 CZ CE1 HF1 CONECT CE1 3 CD CF1 HE1 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT H 1 N CONECT H2 1 N CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 CE2 CONECT HF2 1 CF2 CONECT HOH 1 OH CONECT HF1 1 CF1 CONECT HE1 1 CE1 END HET B3Y 27 HETNAM B3Y (3S)-3-AMINO-4-(4-HYDROXYPHENYL)BUTANOIC ACID FORMUL B3Y C10 H13 N1 O3 RESIDUE B4G 66 CONECT O1 2 C1A H1 CONECT O2 2 C2A H2 CONECT O3 2 C3A H3 CONECT O4 2 CJ1 C4A CONECT O5 2 C1A C5A CONECT CJ1 4 O4 CJ2 OJ5 HJ1 CONECT CJ2 4 CJ1 CJ3 OJ2 HJ2 CONECT CJ3 4 CJ2 CJ4 OJ3 HJ3 CONECT CJ4 4 CJ3 CJ5 OJ4 HJ4 CONECT CJ5 4 CJ4 CJ6 OJ5 HJ5 CONECT CJ6 4 CJ5 OJ6 HJ61 HJ62 CONECT OJ5 2 CJ1 CJ5 CONECT OJ2 2 CJ2 HA CONECT OJ3 2 CJ3 HB CONECT OJ4 2 CJ4 CQ1 CONECT OJ6 2 CJ6 HJ6 CONECT CQ1 4 OJ4 CQ2 OQ5 HQ1 CONECT CQ2 4 CQ1 CQ3 OQ2 HQ2 CONECT CQ3 4 CQ2 CQ4 OQ3 HQ3 CONECT CQ4 4 CQ3 CQ5 OQ4 HQ4 CONECT CQ5 4 CQ4 CQ6 OQ5 HQ5 CONECT CQ6 4 CQ5 OQ6 HQ61 HQ62 CONECT OQ5 2 CQ1 CQ5 CONECT OQ2 2 CQ2 HC CONECT OQ3 2 CQ3 HD CONECT OQ4 2 CQ4 HE CONECT OQ6 2 CQ6 HQ6 CONECT C1A 4 O1 O5 C2A H1A CONECT C2A 4 O2 C1A C3A H2A CONECT C3A 4 O3 C2A C4A H3A CONECT C4A 4 O4 C3A C5A H4A CONECT C5A 4 O5 C4A C6A H5A CONECT C6A 4 C5A O6 HC6A H6A1 CONECT O6 2 C6A H6 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT HJ1 1 CJ1 CONECT HJ2 1 CJ2 CONECT HJ3 1 CJ3 CONECT HJ4 1 CJ4 CONECT HJ5 1 CJ5 CONECT HJ61 1 CJ6 CONECT HJ62 1 CJ6 CONECT HA 1 OJ2 CONECT HB 1 OJ3 CONECT HJ6 1 OJ6 CONECT HQ1 1 CQ1 CONECT HQ2 1 CQ2 CONECT HQ3 1 CQ3 CONECT HQ4 1 CQ4 CONECT HQ5 1 CQ5 CONECT HQ61 1 CQ6 CONECT HQ62 1 CQ6 CONECT HC 1 OQ2 CONECT HD 1 OQ3 CONECT HE 1 OQ4 CONECT HQ6 1 OQ6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT HC6A 1 C6A CONECT H6A1 1 C6A CONECT H6 1 O6 END HET B4G 66 HETSYN B4G BETA-1,4-GALACTOTRIOSIDE HETNAM B4G GALACTOTRIOSE FORMUL B4G C18 H32 O16 RESIDUE B4P 81 CONECT PA 4 O1A O2A O3A O5E CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O5F CONECT O1D 1 PD CONECT O2D 2 PD HOD2 CONECT O5E 2 PA C5E CONECT C5E 4 O5E C4E H51A H52A CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3A CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2A CONECT C1E 4 O4E C2E N9A H1E CONECT N9A 3 C1E C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5F 2 PD C5F CONECT C5F 4 O5F C4F H51B H52B CONECT C4F 4 C5F O4F C3F H4F CONECT O4F 2 C4F C1F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3B CONECT C2F 4 C3F O2F C1F H2F CONECT O2F 2 C2F HO2B CONECT C1F 4 O4F C2F N9B H1F CONECT N9B 3 C1F C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B N6B N1B CONECT N6B 3 C6B H61B H62B CONECT N1B 2 C6B C2B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOD2 1 O2D CONECT H51A 1 C5E CONECT H52A 1 C5E CONECT H4E 1 C4E CONECT H3E 1 C3E CONECT HO3A 1 O3E CONECT H2E 1 C2E CONECT HO2A 1 O2E CONECT H1E 1 C1E CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51B 1 C5F CONECT H52B 1 C5F CONECT H4F 1 C4F CONECT H3F 1 C3F CONECT HO3B 1 O3F CONECT H2F 1 C2F CONECT HO2B 1 O2F CONECT H1F 1 C1F CONECT H8B 1 C8B CONECT H61B 1 N6B CONECT H62B 1 N6B CONECT H2B 1 C2B END HET B4P 81 HETNAM B4P BIS(ADENOSINE)-5'-TETRAPHOSPHATE FORMUL B4P C20 H28 N10 O19 P4 RESIDUE B51 8 CONECT S1 3 Fe1 Fe2 Ni1 CONECT Fe1 3 S1 S2 S3 CONECT S2 3 Fe1 Fe3 Ni1 CONECT S3 3 Fe1 Fe2 Fe3 CONECT Fe2 3 S1 S3 S4 CONECT Fe3 3 S2 S3 S4 CONECT S4 3 Fe2 Fe3 Ni1 CONECT Ni1 3 S1 S2 S4 END HET B51 8 HETNAM B51 NICKEL/IRON/SULFUR CLUSTER FORMUL B51 Fe3 Ni1 S4 RESIDUE B75 60 CONECT CAX 3 CBG CBE HAX CONECT CBG 3 CAX CAT CBF CONECT CAT 3 CBG CAM HAT CONECT CAM 3 CAT CAL HAM CONECT CAL 3 CAM CAS HAL CONECT CAS 3 CAL CBF HAS CONECT CBF 3 CBG CAS CAU CONECT CAU 3 CBF CAR HAU CONECT CAR 3 CAU CBE HAR CONECT CBE 3 CAX CAR SBK CONECT SBK 4 CBE OAC OAD NAZ CONECT OAC 1 SBK CONECT OAD 1 SBK CONECT NAZ 3 SBK CBB HNAZ CONECT CBB 3 NAZ CAW CAO CONECT CAW 3 CBB CBD HAW CONECT CAO 3 CBB CAK HAO CONECT CAK 3 CAO CAQ HAK CONECT CAQ 3 CAK CBD HAQ CONECT CBD 3 CAW CAQ CBC CONECT CBC 3 CBD CAV CAP CONECT CAV 3 CBC CBA HAV CONECT CAP 3 CBC CAJ HAP CONECT CAJ 3 CAP CAN HAJ CONECT CAN 3 CAJ CBA HAN CONECT CBA 3 CAV CAN CAY CONECT CAY 4 CBA CBH HAY1 HAY2 CONECT CBH 4 CAY PBI PBJ OAE CONECT PBI 4 CBH OAF OAG OAA CONECT OAF 1 PBI CONECT OAG 2 PBI HOAG CONECT OAA 2 PBI HOAA CONECT PBJ 4 CBH OAH OAI OAB CONECT OAH 1 PBJ CONECT OAI 2 PBJ HOAI CONECT OAB 2 PBJ HOAB CONECT OAE 2 CBH HOAE CONECT HAX 1 CAX CONECT HAT 1 CAT CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HAR 1 CAR CONECT HNAZ 1 NAZ CONECT HAW 1 CAW CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAV 1 CAV CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HOAG 1 OAG CONECT HOAA 1 OAA CONECT HOAI 1 OAI CONECT HOAB 1 OAB CONECT HOAE 1 OAE END HET B75 60 HETSYN B75 (1-HYDROXY-2-{3'-[(2-NAPHTHYLSULFONYL)AMINO]BIPHENYL-3- HETSYN 2 B75 YL}ETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID) HETNAM B75 1-HYDROXY-2-[3'-(NAPHTHALENE-2-SULFONYLAMINO)-BIPHENYL- HETNAM 2 B75 3-YL]ETHYLIDENE-1,1-BISPHOSPHONIC ACID FORMUL B75 C24 H23 N1 O9 P2 S1 RESIDUE B76 50 CONECT CAN 3 CAI CAX HAN CONECT CAI 3 CAN CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAO HAJ CONECT CAO 3 CAJ CAX HAO CONECT CAX 3 CAN CAO CAZ CONECT CAZ 3 CAX CAT CAQ CONECT CAT 3 CAZ CBA HAT CONECT CAQ 3 CAZ CAL HAQ CONECT CAL 3 CAQ CAR HAL CONECT CAR 3 CAL CBA HAR CONECT CBA 3 CAT CAR CAY CONECT CAY 3 CBA CAS CAP CONECT CAS 3 CAY CAW HAS CONECT CAP 3 CAY CAK HAP CONECT CAK 3 CAP CAM HAK CONECT CAM 3 CAK CAW HAM CONECT CAW 3 CAS CAM OAV CONECT OAV 2 CAW CAU CONECT CAU 4 OAV CBB HAU1 HAU2 CONECT CBB 4 CAU PBC PBD OAC CONECT PBC 4 CBB OAD OAE OAA CONECT OAD 2 PBC HOAD CONECT OAE 1 PBC CONECT OAA 2 PBC HOAA CONECT PBD 4 CBB OAF OAG OAB CONECT OAF 2 PBD HOAF CONECT OAG 1 PBD CONECT OAB 2 PBD HOAB CONECT OAC 2 CBB HOAC CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HOAD 1 OAD CONECT HOAA 1 OAA CONECT HOAF 1 OAF CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET B76 50 HETNAM B76 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1- HETNAM 2 B76 DIYL]BIS(PHOSPHONIC ACID) FORMUL B76 C20 H20 O8 P2 RESIDUE B7G 45 CONECT C5 4 O5 C4 C6 H51 CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 O1 H11 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 C4 O3 H31 CONECT C4 4 C5 C3 O4 H41 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT C13 4 C12 H131 H132 H133 CONECT H51 1 C5 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET B7G 45 HETNAM B7G HEPTYL-BETA-D-GLUCOPYRANOSIDE FORMUL B7G C13 H26 O6 RESIDUE B8L 77 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C66 CONECT C7 3 C4 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C8 HN8 CONECT C8 4 N8 C9 C14 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT O9 2 C9 C15 CONECT C14 4 C8 N13 H141 H142 CONECT C15 3 O9 O15 C16 CONECT O15 1 C15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 O22 C23 CONECT O22 1 C22 CONECT C23 3 C22 C24 C29 CONECT C24 3 C23 C26 H24 CONECT C26 3 C24 O26 C27 CONECT O26 2 C26 C30 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C23 C28 O29 CONECT O29 2 C29 H29 CONECT C66 4 C6 C71 C72 H66 CONECT C71 4 C66 C81 H711 H712 CONECT C72 4 C66 H721 H722 H723 CONECT C81 4 C71 H811 H812 H813 CONECT C30 4 O26 H301 H302 H303 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 O29 CONECT H66 1 C66 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET B8L 77 HETSYN B8L BALANOL ANALOG 8 HETNAM B8L 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2 HETNAM 2 B8L -HYDROXY-5-METHOXYBENZOYL)BENZOATE FORMUL B8L C32 H36 N2 O7 RESIDUE B96 76 CONECT C1 3 O1 N2 N9 CONECT O1 1 C1 CONECT N2 3 C1 C3 H2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 C31 CONECT C5 3 C4 C6 C34 CONECT C6 3 C5 C7 O41 CONECT C31 3 C4 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C5 C33 H34 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C1 C10 H9 CONECT C10 3 N9 C14 N11 CONECT C14 3 C10 C13 H14 CONECT C13 3 C14 N12 C16 CONECT N12 2 C13 N11 CONECT N11 3 C10 N12 C15 CONECT C15 3 N11 C20 C24 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C16 4 C13 C17 C18 C19 CONECT C20 3 C15 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C15 C23 H24 CONECT C25 4 C22 H251 H252 H253 CONECT O41 2 C6 C42 CONECT C42 4 O41 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 C45 C49 CONECT C45 4 N44 C46 H451 H452 CONECT C46 4 C45 O47 H461 H462 CONECT O47 2 C46 C48 CONECT C48 4 O47 C49 H481 H482 CONECT C49 4 N44 C48 H491 H492 CONECT H2 1 N2 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 END HET B96 76 HETNAM B96 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORP HETNAM 2 B96 HOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA FORMUL B96 C31 H37 N5 O3 RESIDUE B9A 116 CONECT C1A 3 C2A CDA H1A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A CEA C28 CONECT C5A 3 C6A CBA H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A CCA H8A CONECT C9A 3 N9A CCA CDA CONECT N9A 3 C9A C15 H9A CONECT NAA 2 CBA CEA CONECT CBA 3 C5A NAA CCA CONECT CCA 3 C8A C9A CBA CONECT CDA 3 C1A C9A CEA CONECT CEA 3 C4A NAA CDA CONECT C15 4 N9A C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N9B H261 H262 CONECT C28 4 C4A S29 H281 H282 CONECT S29 2 C28 C30 CONECT C30 4 S29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 H32 CONECT C33 3 N32 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 O38 N39 HC37 CONECT O38 2 C37 HO38 CONECT N39 3 C37 C40 H39 CONECT C40 4 N39 C41 H401 H402 CONECT C41 4 C40 S42 H411 H412 CONECT S42 2 C41 C43 CONECT C43 4 S42 C5B H431 H432 CONECT C1B 3 C2B CDB H1B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B CEB H4B CONECT C5B 3 C43 C6B CBB CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B CCB H8B CONECT C9B 3 CCB CDB N9B CONECT NAB 2 CBB CEB CONECT CBB 3 C5B NAB CCB CONECT CCB 3 C8B C9B CBB CONECT CDB 3 C1B C9B CEB CONECT CEB 3 C4B NAB CDB CONECT N9B 3 C26 C9B H9B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 N9A CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 N32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HC37 1 C37 CONECT HO38 1 O38 CONECT H39 1 N39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H9B 1 N9B END HET B9A 116 HETNAM B9A MACROCYCLIC-BIS-9-AMINO-ACRIDINE FORMUL B9A C46 H58 N8 O2 S2 RESIDUE BA 1 END HET BA 1 HETNAM BA BARIUM ION FORMUL BA Ba1 2+ RESIDUE BA1 66 CONECT C1' 3 C2' O1' N1' CONECT C2' 3 C1' C3' C7' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' HO5' CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C2' C6' H7' CONECT O1' 1 C1' CONECT N1' 3 C1' C3 HN1' CONECT N1 3 C2 C7 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 N1' C2 C4 H3 CONECT C4 4 C3 C5 OAC H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 N1 C6 H71 H72 CONECT OAC 2 C4 C1B CONECT C1B 3 OAC OBC C2B CONECT OBC 1 C1B CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B O4' C5B CONECT O4' 2 C4B HO4' CONECT C5B 3 C4B C6B C8' CONECT C6B 3 C5B O6' C7B CONECT O6' 2 C6B HO6' CONECT C7B 3 C2B C6B H7B CONECT C8' 3 C5B O8' C9' CONECT O8' 1 C8' CONECT C9' 3 C8' CXU CXY CONECT CXU 3 C9' OXU CX4 CONECT OXU 2 CXU H2OA CONECT CX4 3 CXU CXE H112 CONECT CXE 3 CX4 CXO H122 CONECT CXO 3 CXE CXY H132 CONECT CXY 3 C9' CXO CX8 CONECT CX8 3 CXY OX8 OXI CONECT OX8 2 CX8 H2OF CONECT OXI 1 CX8 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO5' 1 O5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN1' 1 N1' CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H3B 1 C3B CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT H7B 1 C7B CONECT H2OA 1 OXU CONECT H112 1 CX4 CONECT H122 1 CXE CONECT H132 1 CXO CONECT H2OF 1 OX8 END HET BA1 66 HETNAM BA1 BALANOL FORMUL BA1 C28 H26 N2 O10 RESIDUE BA2 84 CONECT O31 1 C30 CONECT C30 3 O31 N32 N29 CONECT N32 3 C30 C33 H32 CONECT C33 4 N32 C28 C26 H33 CONECT C28 4 C33 N29 C27 H28 CONECT N29 3 C30 C28 H29 CONECT C27 4 C28 S25 H271 H272 CONECT C26 4 C33 S25 C24 H26 CONECT S25 2 C27 C26 CONECT C24 4 C26 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C19 H211 H212 CONECT C19 3 C21 O20 N18 CONECT O20 1 C19 CONECT N18 3 C19 C17 H18 CONECT C17 4 N18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 N13 H141 H142 CONECT N13 3 C14 C8 H13 CONECT C8 3 N13 N9 N7 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2C CONECT N1 2 C6 C2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N10 H5'1 H5'2 CONECT N10 3 C5' C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT H32 1 N32 CONECT H29 1 N29 CONECT H33 1 C33 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H18 1 N18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 N13 CONECT H1' 1 C1' CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2C 1 C2 END HET BA2 84 HETNAM BA2 5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOH HETNAM 2 BA2 EXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}AMINO) HETNAM 3 BA2 BUTYL]AMINO}ADENOSINE FORMUL BA2 C26 H42 N10 O5 S1 RESIDUE BA3 76 CONECT N9A 3 C8A C4A C1B CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5B 2 C5B PE CONECT C5B 4 O5B C4B H5B1 H5B2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B H3 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B H2 CONECT C1B 4 N9A O4B C2B H1B CONECT PE 4 O5B O1E O2E O3E CONECT O1E 1 PE CONECT O2E 2 PE H2E CONECT O3E 2 PE PF CONECT PF 4 O3E O1F O2F O3F CONECT O1F 1 PF CONECT O2F 2 PF H2F CONECT O3F 2 PF PG CONECT PG 4 O3F O1G O2G O5D CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O5D 2 PG C5D CONECT C5D 4 O5D C4D H5D1 H5D2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D H4 CONECT C2D 4 C3D O2D C1D H1 CONECT O2D 2 C2D H2D CONECT C1D 4 O4D C2D N9G H1D CONECT N9G 3 C1D C8G C4G CONECT C8G 3 N9G N7G H8G CONECT N7G 2 C8G C5G CONECT C5G 3 N7G C6G C4G CONECT C6G 3 C5G N6G N1G CONECT N6G 3 C6G H6G1 H6G2 CONECT N1G 2 C6G C2G CONECT C2G 3 N1G N3G H5 CONECT N3G 2 C2G C4G CONECT C4G 3 N9G C5G N3G CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H3 1 O3B CONECT H2B 1 C2B CONECT H2 1 O2B CONECT H1B 1 C1B CONECT H2E 1 O2E CONECT H2F 1 O2F CONECT H2G 1 O2G CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H4 1 O3D CONECT H1 1 C2D CONECT H2D 1 O2D CONECT H1D 1 C1D CONECT H8G 1 C8G CONECT H6G1 1 N6G CONECT H6G2 1 N6G CONECT H5 1 C2G END HET BA3 76 HETNAM BA3 BIS(ADENOSINE)-5'-TRIPHOSPHATE FORMUL BA3 C20 H27 N10 O16 P3 RESIDUE BAA 39 CONECT N3 3 C1 HN31 HN32 CONECT C1 3 N3 O1 CA1 CONECT O1 1 C1 CONECT CA1 4 C1 CB1 N1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT N1 3 CA1 C2 HN1 CONECT C2 3 N1 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT N2 3 CA2 C3 HN2 CONECT C3 3 N2 O3 O4 CONECT O3 1 C3 CONECT O4 2 C3 C4 CONECT C4 4 O4 C41 C42 C43 CONECT C41 4 C4 H411 H412 H413 CONECT C42 4 C4 H421 H422 H423 CONECT C43 4 C4 H431 H432 H433 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN2 1 N2 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET BAA 39 HETNAM BAA (TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE FORMUL BAA C11 H21 N3 O4 RESIDUE BAB 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT C8 3 C9 N3 N4 CONECT C9 4 C8 C8' H91 H92 CONECT N1 3 C7 HN5 HN6 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C1' N1' N2' CONECT C8' 3 C9 N3' N4' CONECT N1' 3 C7' HN1 HN2 CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 3 C4' C8' HN3 CONECT N4' 3 C5' C8' HN4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' CONECT HN1 1 N1' CONECT HN2 1 N1' CONECT HN3 1 N3' CONECT HN5 1 N1 CONECT HN6 1 N1 END HET BAB 44 HETNAM BAB BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE FORMUL BAB C17 H19 N8 3+ RESIDUE BAC 19 CONECT C1 3 O1 N2 H1 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 I7 C8 CONECT I7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 END HET BAC 19 HETNAM BAC N-(4-IODO-BENZYL)-FORMAMIDE FORMUL BAC C8 H8 I1 N1 O1 RESIDUE BAF 39 CONECT N3 3 C1 CA1 HN3 CONECT C1 3 N3 O1 H1 CONECT O1 1 C1 CONECT CA1 4 N3 CB1 N1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT N1 3 CA1 C2 HN1 CONECT C2 3 N1 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT N2 3 CA2 C3 HN2 CONECT C3 3 N2 O3 O4 CONECT O3 1 C3 CONECT O4 2 C3 C4 CONECT C4 4 O4 C41 C42 C43 CONECT C41 4 C4 H411 H412 H413 CONECT C42 4 C4 H421 H422 H423 CONECT C43 4 C4 H431 H432 H433 CONECT HN3 1 N3 CONECT H1 1 C1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN2 1 N2 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET BAF 39 HETNAM BAF (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE FORMUL BAF C11 H21 N3 O4 RESIDUE BAG 39 CONECT O9 1 C8 CONECT C8 3 O9 C10 N16 CONECT C10 3 C8 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C13 3 C11 C15 H13 CONECT C15 3 C13 C14 H15 CONECT C14 3 C15 C12 H14 CONECT C12 3 C10 C14 H12 CONECT N16 3 C8 C17 H16 CONECT C17 3 N16 C1 C3 CONECT C1 3 C17 N18 O2 CONECT N18 3 C1 H181 H182 CONECT O2 2 C1 HO2 CONECT C3 4 C17 C4 H31 H32 CONECT C4 4 C3 CD H41 H42 CONECT CD 4 C4 NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 2 CZ HH1 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H16 1 N16 CONECT H181 1 N18 CONECT H182 1 N18 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HH1 1 NH1 END HET BAG 39 HETSYN BAG BENZOYL-L-ARGININE AMIDE HETNAM BAG N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)- HETNAM 2 BAG 2-HYDROXYVINYL]BENZAMIDE FORMUL BAG C13 H19 N5 O2 RESIDUE BAH 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT C8 3 C9 N3 N4 CONECT C9 4 C8 C8' O91 O92 CONECT N1 3 C7 HN11 HN12 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' HC6' CONECT C7' 3 C1' N1' N2' CONECT C8' 3 C9 N3' N4' CONECT N1' 3 C7' H1'1 H1'2 CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 2 C4' C8' CONECT N4' 3 C5' C8' HN4' CONECT O91 2 C9 H91 CONECT O92 2 C9 H92 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC6' 1 C6' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' CONECT H91 1 O91 CONECT H92 1 O92 END HET BAH 45 HETNAM BAH BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE FORMUL BAH C17 H18 N8 O2 2+ RESIDUE BAI 36 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT C8 3 C9 N3 N4 CONECT C9 4 C8 C8' H91 H92 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C8' 3 C9 N3' N4' CONECT N3' 3 C4' C8' HN3' CONECT N4' 2 C5' C8' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT HN3' 1 N3' END HET BAI 36 HETSYN BAI HEMI-BABIM HETNAM BAI (5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE FORMUL BAI C16 H14 N6 RESIDUE BAK 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT C8 3 C9 N3 N4 CONECT C9 3 C8 C8' O9 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C1' N1' N2' CONECT C8' 3 C9 N3' N4' CONECT N1' 3 C7' H1'1 H1'2 CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 2 C4' C8' CONECT N4' 3 C5' C8' HN4' CONECT O9 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' END HET BAK 42 HETNAM BAK BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE FORMUL BAK C17 H16 N8 O1 2+ RESIDUE BAL 13 CONECT N 3 CB H H2 CONECT CB 4 N CA HB3 HB2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET BAL 13 HETNAM BAL BETA-ALANINE FORMUL BAL C3 H7 N1 O2 RESIDUE BAM 18 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 HC41 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 HC61 CONECT C 3 C1 N1 N2 CONECT N1 3 C HN11 HN12 CONECT N2 3 C HN21 HN22 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET BAM 18 HETNAM BAM BENZAMIDINE FORMUL BAM C7 H9 N2 1+ RESIDUE BAN 56 CONECT OH1 2 N1 H1 CONECT N1 3 OH1 C1 H2 CONECT C1 3 N1 O1 CA2 CONECT O1 1 C1 CONECT CA2 4 C1 CB2 C2 H5 CONECT CB2 4 CA2 CG2 H6 H7 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 H9 CONECT CD2 3 CG2 CE2 H11 CONECT CE1 3 CD1 CZ2 H13 CONECT CE2 3 CD2 CZ2 H15 CONECT CZ2 3 CE1 CE2 H17 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 H21 CONECT CA3 4 N3 CB3 C3 H22 CONECT CB3 4 CA3 H23 H24 H25 CONECT C3 3 CA3 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 CA4 H28 CONECT CA4 4 N4 C4 H29 H39 CONECT C4 3 CA4 O4 N2 CONECT O4 1 C4 CONECT C10 3 C5 C9 N2 CONECT C5 3 C10 C6 H33 CONECT C6 3 C5 C7 H34 CONECT C7 3 C6 C8 N5 CONECT C8 3 C7 C9 H36 CONECT C9 3 C10 C8 H37 CONECT N5 3 C7 O5 O6 CONECT O5 1 N5 CONECT O6 1 N5 CONECT N2 3 C4 C10 H8 CONECT H1 1 OH1 CONECT H2 1 N1 CONECT H5 1 CA2 CONECT H6 1 CB2 CONECT H7 1 CB2 CONECT H9 1 CD1 CONECT H11 1 CD2 CONECT H13 1 CE1 CONECT H15 1 CE2 CONECT H17 1 CZ2 CONECT H21 1 N3 CONECT H22 1 CA3 CONECT H23 1 CB3 CONECT H24 1 CB3 CONECT H25 1 CB3 CONECT H28 1 N4 CONECT H29 1 CA4 CONECT H39 1 CA4 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H36 1 C8 CONECT H37 1 C9 CONECT H8 1 N2 END HET BAN 56 HETNAM BAN HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE FORMUL BAN C21 H23 N5 O7 RESIDUE BAO 40 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C9 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C1' N1' N2' CONECT N1' 2 C7' H1' CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 2 C4' C8' CONECT N4' 3 C5' C8' HN4' CONECT C8' 3 N3' N4' C9 CONECT C9 3 C8 C8' O9 CONECT O9 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H1' 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' END HET BAO 40 HETNAM BAO BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE FORMUL BAO C17 H14 N8 O1 RESIDUE BAP 39 CONECT C1 3 C2 C1A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C4 C3B CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C5A H5 CONECT C5A 3 C5 C6 C5B CONECT C6 3 C5A C7 C4' CONECT C7 3 C6 C8 C1' CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C9 C5B CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 C1 C10 C3B CONECT C3B 3 C3A C1A C5B CONECT C5B 3 C5A C8A C3B CONECT C1' 4 C7 O1' C2' H1' CONECT O1' 2 C1' HO1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C6 C3' H4'1 H4'2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H1' 1 C1' CONECT HO1 1 O1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET BAP 39 HETNAM BAP 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE FORMUL BAP C20 H16 O3 RESIDUE BAR 28 CONECT C' 3 C1 C4 H' CONECT C1 3 C' C2 H1 CONECT C2 4 C1 C3 C6 C8 CONECT C3 4 C2 C5 H31 H32 CONECT C4 4 C' C5 O1 H4 CONECT C5 4 C3 C4 O' H5 CONECT C6 4 C2 C7 H61 H62 CONECT C7 4 C6 C9 O' H7 CONECT C8 3 C2 O4 O5 CONECT C9 3 C7 O2 O3 CONECT O1 2 C4 HO1 CONECT O2 1 C9 CONECT O3 2 C9 HO3 CONECT O4 1 C8 CONECT O5 2 C8 HO5 CONECT O' 2 C5 C7 CONECT H' 1 C' CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET BAR 28 HETNAM BAR 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLI HETNAM 2 BAR C ACID FORMUL BAR C10 H12 O6 RESIDUE BAS 25 CONECT C1 3 O1 N2 HC11 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C31 C4 HC3 CONECT C31 4 C3 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C4 C8 HC9 CONECT HC11 1 C1 CONECT HN2 1 N2 CONECT HC3 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 END HET BAS 25 HETNAM BAS N-(1-PHENYL-PROPYL)-FORMAMIDE FORMUL BAS C10 H13 N1 O1 RESIDUE BAT 63 CONECT C1 4 C2 C3 C8 H1 CONECT C2 3 C1 N1 O1 CONECT C3 4 C1 S1 H31 H32 CONECT C4 3 C5 S1 S2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 S2 H7 CONECT C8 4 C1 C9 C13 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C8 N2 O3 CONECT C14 4 C15 C17 N2 H14 CONECT C15 3 C14 N3 O4 CONECT C16 4 N3 H161 H162 H163 CONECT C17 4 C14 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT N1 3 C2 O2 HN1 CONECT N2 3 C13 C14 HN2 CONECT N3 3 C15 C16 HN3 CONECT O1 1 C2 CONECT O2 2 N1 HO2 CONECT O3 1 C13 CONECT O4 1 C15 CONECT S1 2 C3 C4 CONECT S2 2 C4 C7 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO2 1 O2 END HET BAT 63 HETSYN BAT BATIMASTAT; BB94 HETNAM BAT 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL) HETNAM 2 BAT SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE FORMUL BAT C23 H31 N3 O4 S2 RESIDUE BAU 36 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAO HAK1 HAK2 CONECT OAO 2 CAK CAM CONECT CAM 4 OAO NAT HAM1 HAM2 CONECT NAT 3 CAM CAS CAI CONECT CAS 3 NAT OAB NAN CONECT OAB 1 CAS CONECT NAN 3 CAS CAR HAN CONECT CAR 3 NAN OAA CAQ CONECT OAA 1 CAR CONECT CAI 3 NAT CAQ HAI CONECT CAQ 3 CAR CAI CAL CONECT CAL 4 CAQ CG HAL1 HAL2 CONECT CG 3 CAL CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT HAC 1 OAC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN 1 NAN CONECT HAI 1 CAI CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET BAU 36 HETNAM BAU 1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3 HETNAM 2 BAU H)-DIONE FORMUL BAU C14 H16 N2 O4 RESIDUE BAX 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C13 3 N12 N14 O15 CONECT C16 3 C17 C21 N14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O22 2 C19 C23 CONECT C24 3 C25 C23 H24 CONECT C25 3 C24 N26 H25 CONECT C27 3 C28 N26 C29 CONECT C28 3 C27 C23 H28 CONECT N30 3 C31 C29 H30 CONECT C31 4 N30 H311 H312 H313 CONECT C5 3 C4 C6 CL11 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 F8 F9 F10 CONECT F8 1 C7 CONECT F9 1 C7 CONECT F10 1 C7 CONECT CL11 1 C5 CONECT N12 3 C2 C13 H12 CONECT N14 3 C13 C16 H14 CONECT O15 1 C13 CONECT C23 3 O22 C24 C28 CONECT N26 2 C25 C27 CONECT C29 3 C27 N30 O32 CONECT O32 1 C29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H30 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H12 1 N12 CONECT H14 1 N14 END HET BAX 48 HETNAM BAX 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBO HETNAM 2 BAX NYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE FORMUL BAX C21 H16 Cl1 F3 N4 O3 RESIDUE BAY 162 CONECT C1 4 C4 H11 H12A H13A CONECT C2 4 C4 H21 H22 H23 CONECT C3 4 C4 H31A H32 H33 CONECT C4 4 C1 C2 C3 S5 CONECT S5 4 C4 O6 O7 C8 CONECT O6 1 S5 CONECT O7 1 S5 CONECT C8 4 S5 C9 H81 H82 CONECT C9 4 C8 C10 C21 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C15 C19 CONECT C21 3 C9 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN2 CONECT C24 4 N23 C25 C28 H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 3 C24 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 HN3 CONECT C31 4 N30 C32 C39 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C39 4 C31 O40 C41 H39 CONECT O40 2 C39 HO4 CONECT C41 4 C39 O42 C43 H41 CONECT O42 2 C41 HO2 CONECT C43 4 C41 C44 N51 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 3 C44 C46 C50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C45 C49 H50 CONECT N51 3 C43 C52 HN5 CONECT C52 3 N51 O53 C54 CONECT O53 1 C52 CONECT C54 4 C52 C55 N58 H54 CONECT C55 4 C54 C56 C57 H55 CONECT C56 4 C55 H561 H562 H563 CONECT C57 4 C55 H571 H572 H573 CONECT N58 3 C54 C59 HN8 CONECT C59 3 N58 O60 C61 CONECT O60 1 C59 CONECT C61 4 C59 C62 C73 H61 CONECT C62 4 C61 C63 H621 H622 CONECT C63 3 C62 C64 C72 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C66 C68 C72 CONECT C68 3 C67 C69 H68 CONECT C69 3 C68 C70 H69 CONECT C70 3 C69 C71 H70 CONECT C71 3 C70 C72 H71 CONECT C72 3 C63 C67 C71 CONECT C73 4 C61 S74 H731 H732 CONECT S74 4 C73 O75 O76 C77 CONECT O75 1 S74 CONECT O76 1 S74 CONECT C77 4 S74 C78 C79 C80 CONECT C78 4 C77 H781 H782 H783 CONECT C79 4 C77 H791 H792 H793 CONECT C80 4 C77 H801 H802 H803 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN2 1 N23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN3 1 N30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT HO4 1 O40 CONECT H41 1 C41 CONECT HO2 1 O42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT HN5 1 N51 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT HN8 1 N58 CONECT H61 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H68 1 C68 CONECT H69 1 C69 CONECT H70 1 C70 CONECT H71 1 C71 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H781 1 C78 CONECT H782 1 C78 CONECT H783 1 C78 CONECT H791 1 C79 CONECT H792 1 C79 CONECT H793 1 C79 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H803 1 C80 END HET BAY 162 HETNAM BAY N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL-PR HETNAM 2 BAY OPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMIN HETNAM 3 BAY O]-BUTYRYLAMINO}-5-PHENYL-PENTYL)-3-METHYL-2-[2-(2-METH HETNAM 4 BAY YL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONY HETNAM 5 BAY LAMINO]-BUTYRAMIDE FORMUL BAY C64 H82 N4 O10 S2 RESIDUE BAZ 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N3 3 C4 C8 ZN CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C9 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C1' N1' N2' CONECT N1' 2 C7' H1' CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 3 C4' C8' ZN CONECT N4' 3 C5' C8' HN4' CONECT C8' 3 N3' N4' C9 CONECT C9 4 C8 C8' H91 H92 CONECT ZN 2 N3 N3' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H1' 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' CONECT H91 1 C9 CONECT H92 1 C9 END HET BAZ 42 HETNAM BAZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC FORMUL BAZ C17 H16 N8 Zn1 2+ RESIDUE BB1 54 CONECT C2 4 C3 N1 H21 H22 CONECT C3 4 C2 C4 C7 H3 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C11 H5 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT N1 3 C2 C1 O2 CONECT C1 3 N1 O1 H1 CONECT O1 1 C1 CONECT O2 2 N1 H2 CONECT C6 3 C5 N3 O4 CONECT N3 3 C6 C16 C15 CONECT C16 4 N3 H161 H162 H163 CONECT C15 4 N3 H151 H152 H153 CONECT O4 1 C6 CONECT C11 4 C5 C12 C13 C14 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H1 1 C1 CONECT H2 1 O2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET BB1 54 HETSYN BB1 BB-3497 HETNAM BB1 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIME HETNAM 2 BB1 THYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE FORMUL BB1 C16 H31 N3 O4 RESIDUE BB2 62 CONECT C5 4 C3 C6 H51 H52 CONECT C3 3 C5 O4 N1 CONECT O4 1 C3 CONECT N1 3 C3 O2 HN1 CONECT O2 2 N1 HO2 CONECT C6 4 C5 C12 C7 H6 CONECT C12 3 C6 O13 N14 CONECT O13 1 C12 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C16 C19 H15 CONECT C16 4 C15 C18 C17 H16 CONECT C18 4 C16 H181 H182 H183 CONECT C17 4 C16 H171 H172 H173 CONECT C19 3 C15 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 C25 C26 H22 CONECT C23 4 N21 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C22 C24 H251 H252 CONECT C26 4 C22 O27 H261 H262 CONECT O27 2 C26 H27 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 O27 END HET BB2 62 HETSYN BB2 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2- HETSYN 2 BB2 HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]- HETSYN 3 BB2 AMIDE HETNAM BB2 ACTINONIN FORMUL BB2 C19 H35 N3 O5 RESIDUE BB3 45 CONECT BR22 1 C13 CONECT C13 3 BR22 C14 C12 CONECT C14 3 C13 O20 C15 CONECT O20 2 C14 H20 CONECT C15 3 C14 BR21 C16 CONECT BR21 1 C15 CONECT C16 3 C15 C11 H16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C03 CONECT C03 3 C11 O19 C9 CONECT O19 1 C03 CONECT C9 3 C03 C8 C5 CONECT C8 3 C9 C17 O7 CONECT C17 4 C8 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 O7 C3 CONECT O7 2 C8 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 S01 CONECT C1 3 C6 C2 H1 CONECT S01 4 C2 O01 O02 N01 CONECT O01 1 S01 CONECT O02 1 S01 CONECT N01 3 S01 C01 C02 CONECT C01 4 N01 H011 H012 H013 CONECT C02 4 N01 H021 H022 H023 CONECT H20 1 O20 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 END HET BB3 45 HETNAM BB3 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6- HETNAM 2 BB3 SULFONIC ACID DIMETHYLAMIDE FORMUL BB3 C19 H17 Br2 N1 O5 S1 RESIDUE BBA 56 CONECT C8 4 C9 C1 H81 H82 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 C15 CONECT C15 3 C12 N16 N17 CONECT N16 3 C15 HG11 HG12 CONECT N17 2 C15 HG2 CONECT C18 4 C19 C5 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 C25 CONECT C25 3 C22 N26 N27 CONECT N26 3 C25 HG31 HG32 CONECT N27 2 C25 HG4 CONECT C1 4 C8 C2 C6 H1 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C H31 H32 CONECT C 4 C3 C4 H1A H2 CONECT C4 4 C C5 H41 H42 CONECT C5 4 C18 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT O7 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HG11 1 N16 CONECT HG12 1 N16 CONECT HG2 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HG31 1 N26 CONECT HG32 1 N26 CONECT HG4 1 N27 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1A 1 C CONECT H2 1 C CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 END HET BBA 56 HETSYN BBA BIS-BENZAMIDINE HETNAM BBA 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE FORMUL BBA C23 H28 N4 O1 RESIDUE BBB 51 CONECT OAC 2 CAN HAC CONECT CAN 4 OAC CAO HAN1 HAN2 CONECT CAO 4 CAN OAT HAO1 HAO2 CONECT OAT 2 CAO CAR CONECT CAR 4 OAT NBC HAR1 HAR2 CONECT NBC 3 CAR CBB CAY CONECT CBB 3 NBC OAB NAS CONECT OAB 1 CBB CONECT NAS 3 CBB CBA HAS CONECT CBA 3 NAS OAA CAZ CONECT OAA 1 CBA CONECT CAY 3 NBC CAZ OAD CONECT CAZ 3 CBA CAY CAQ CONECT CAQ 4 CAZ CAW HAQ1 HAQ2 CONECT CAW 3 CAQ CAK CAM CONECT CAK 3 CAW CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAX HAL CONECT CAM 3 CAW CAX HAM CONECT CAX 3 CAL CAM OAU CONECT OAU 2 CAX CAP CONECT CAP 4 OAU CAV HAP1 HAP2 CONECT CAV 3 CAP CAJ CAI CONECT CAJ 3 CAV CAG HAJ CONECT CAG 3 CAJ CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE CAI HAF CONECT CAI 3 CAV CAF HAI CONECT OAD 2 CAY HAD CONECT HAC 1 OAC CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS 1 NAS CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAD 1 OAD END HET BBB 51 HETNAM BBB 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-H HETNAM 2 BBB YDROXYPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL BBB C21 H22 N2 O6 RESIDUE BBC 28 CONECT N 2 CA HN CONECT CA 3 N CB C CONECT CB 4 CA SG HB1 HB2 CONECT SG 3 CB C05 O12 CONECT C05 4 SG C08 H051 H052 CONECT C 4 CA O H1 H2 CONECT O 2 C HO CONECT C08 4 C05 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 N11 H101 H102 CONECT N11 3 C10 H111 H112 CONECT O12 1 SG CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT H051 1 C05 CONECT H052 1 C05 CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 END HET BBC 28 HETNAM BBC 3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL FORMUL BBC C7 H16 N2 O2 S1 RESIDUE BBH 50 CONECT C1 3 C2 C6 S9 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 HC61 CONECT O7 2 C4 C8 CONECT C8 4 O7 HC81 HC82 HC83 CONECT S9 4 C1 O10 O11 N12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N12 3 S9 C13 C17 CONECT C13 4 N12 C14 C H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 N16 O18 CONECT N16 3 C15 C17 C7 CONECT C17 4 N12 N16 H171 H172 CONECT O18 1 C15 CONECT C 3 C13 NA OB CONECT NA 3 C OA HNA CONECT OA 2 NA HOA CONECT OB 1 C CONECT C7 4 N16 C11 HC71 HC72 CONECT C9 3 C10 C18 HC91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C7 C10 C12 CONECT C12 3 C11 C16 H121 CONECT C16 3 C12 C18 H161 CONECT C18 3 C9 C16 H181 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HNA 1 NA CONECT HOA 1 OA CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H181 1 C18 END HET BBH 50 HETNAM BBH 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO- HETNAM 2 BBH PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE FORMUL BBH C19 H21 N3 O6 S1 RESIDUE BBL 29 CONECT OG2 2 CB2 HG2 CONECT CB2 3 OG2 OG1 CA CONECT OG1 1 CB2 CONECT CA 4 CB2 CBZ N HA CONECT CBZ 4 CA HBZ1 HBZ2 HBZ3 CONECT N 3 CA C HN CONECT C 3 N O OEZ CONECT O 1 C CONECT OEZ 2 C CB CONECT CB 4 OEZ CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT HG2 1 OG2 CONECT HA 1 CA CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBZ3 1 CBZ CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET BBL 29 HETSYN BBL N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE HETNAM BBL N-[(BENZYLOXY)CARBONYL]-L-ALANINE FORMUL BBL C11 H13 N1 O4 RESIDUE BBM 40 CONECT O1 1 C7 CONECT C7 3 O1 N2 C8 CONECT N2 3 C7 O4 HN2 CONECT O4 2 N2 C15 CONECT C15 4 O4 C16 H151 H152 CONECT C16 4 C15 C17 O2 H16 CONECT C17 4 C16 O3 H171 H172 CONECT O3 2 C17 HO3 CONECT O2 2 C16 HO2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 BR C11 CONECT BR 1 C10 CONECT C11 3 C10 F1 C12 CONECT F1 1 C11 CONECT C12 3 C11 F2 C13 CONECT F2 1 C12 CONECT C13 3 C8 C12 N CONECT N 3 C13 C3 HN CONECT C3 3 N C26 C4 CONECT C26 3 C3 F3 C1 CONECT F3 1 C26 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 I C1 CONECT I 1 C6 CONECT C1 3 C26 C6 H1 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET BBM 40 HETNAM BBM 5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLU HETNAM 2 BBM ORO-4-IODOPHENYL)AMINO]BENZAMIDE FORMUL BBM C16 H13 Br1 F3 I1 N2 O4 RESIDUE BBS 28 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 C4 CG CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT CD2 3 CE2 CG HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 S CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 C2 CD2 CD1 CONECT S 4 CZ O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HO3 1 O3 END HET BBS 28 HETNAM BBS 4-TERT-BUTYLBENZENESULFONIC ACID FORMUL BBS C10 H14 O3 S1 RESIDUE BBT 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 2 C2 HO2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 NP1 CG CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT NP1 3 C5 CP2 CP6 CONECT CP2 4 NP1 CP3 HP21 HP22 CONECT CP3 4 CP2 CP4 HP31 HP32 CONECT CP4 4 CP3 CP5 CP7 HP4 CONECT CP5 4 CP4 CP6 HP51 HP52 CONECT CP6 4 NP1 CP5 HP61 HP62 CONECT CP7 4 CP4 CP8 HP71 HP72 CONECT CP8 4 CP7 OP9 HP81 HP82 CONECT OP9 2 CP8 HO9 CONECT CG 3 C5 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HO2 1 O2 CONECT H3 1 N3 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP4 1 CP4 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HO9 1 OP9 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET BBT 45 HETNAM BBT 2-HYDROXY-5-[4-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-5-PHEN HETNAM 2 BBT YL-1H-PYRIMIDINE-4,6-DIONE FORMUL BBT C17 H21 N3 O4 RESIDUE BBU 14 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET BBU 14 HETNAM BBU 1-BROMOBUTANE FORMUL BBU C4 H9 Br1 RESIDUE BBX 8 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET BBX 8 HETNAM BBX 1-BROMOETHANE FORMUL BBX C2 H5 Br1 RESIDUE BBZ 63 CONECT C 3 C2 C4 N CONECT C1 3 C3 C5 C6 CONECT C2 3 C C3 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 C C5 H4 CONECT C5 3 C1 C4 H5 CONECT N 3 C CN1 CN2 CONECT C6 3 C1 N1 N2 CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT N1 2 C6 C7 CONECT N2 3 C6 C8 HN2 CONECT C13 3 C11 N3 N4 CONECT C14 3 C15 N3 C19 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N5 CONECT N3 2 C13 C14 CONECT N4 3 C13 C15 HN4 CONECT C19 3 C14 C18 H19 CONECT N5 3 C18 C20 C23 CONECT N6 3 C21 C22 C24 CONECT C20 4 N5 C21 H201 H202 CONECT C21 4 N6 C20 H211 H212 CONECT C22 4 N6 C23 H221 H222 CONECT C23 4 N5 C22 H231 H232 CONECT C24 4 N6 H241 H242 H243 CONECT CN1 4 N HN11 HN12 HN13 CONECT CN2 4 N HN21 HN22 HN23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN11 1 CN1 CONECT HN12 1 CN1 CONECT HN13 1 CN1 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 END HET BBZ 63 HETNAM BBZ 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2 HETNAM 2 BBZ ,5'-BI-BENZIMIDAZOLE FORMUL BBZ C27 H29 N7 RESIDUE BC 43 CONECT C1 3 C2 CEC H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C4B CEC CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 C8B CONECT C8B 3 C8A C9 CEB CONECT C9 3 C8B C10 H9 CONECT C10 3 C9 CAA H10 CONECT CAA 3 C10 C11 CEA CONECT C11 4 CAA O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HO13 CONECT C14 4 C13 CEA H141 H142 CONECT CEA 3 CAA C14 CEB CONECT CEB 3 C8B CEA CEC CONECT CEC 3 C1 C4A CEB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H141 1 C14 CONECT H142 1 C14 END HET BC 43 HETNAM BC BENZO[G]CHRYSENE FORMUL BC C22 H18 O3 RESIDUE BC1 42 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 N1 H4 H5 CONECT N1 3 C3 C4 H6 CONECT C4 3 N1 O3 C5 CONECT O3 1 C4 CONECT C5 4 C4 C6 C7 C14 CONECT C6 2 C5 N2 CONECT N2 1 C6 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C7 C11 N3 CONECT N3 3 C12 C13 C19 CONECT C13 3 N3 C14 C18 CONECT C14 3 C5 C13 C15 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 C16 C18 H13 CONECT C18 3 C13 C17 H14 CONECT C19 4 N3 H15 H16 H17 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 N1 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 END HET BC1 42 HETNAM BC1 3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONY HETNAM 2 BC1 L]AMINO}PROPANOIC ACID FORMUL BC1 C19 H17 N3 O3 RESIDUE BCA 97 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1D CONECT C1D 4 N9A C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2A CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT O7A 1 P3D CONECT O8A 2 P3D HOA8 CONECT O9A 2 P3D HOA9 CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H51A H52A CONECT O5D 2 C5D P1A CONECT P1A 4 O5D O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1B CONECT C1B 3 S1P O1B C2B CONECT O1B 1 C1B CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B O2B C6B CONECT O2B 2 C5B HO2B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7B CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2A 1 O2D CONECT H3D 1 C3D CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4D 1 C4D CONECT H51A 1 C5D CONECT H52A 1 C5D CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO2B 1 O2B CONECT H6B 1 C6B CONECT H7B 1 C7B END HET BCA 97 HETNAM BCA 4-HYDROXYBENZOYL COENZYME A FORMUL BCA C28 H40 N7 O18 P3 S1 RESIDUE BCB 138 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B OBB CBB CONECT OBB 1 CAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC1 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT H2C 1 C2C CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BCB 138 HETNAM BCB BACTERIOCHLOROPHYLL B FORMUL BCB C55 H72 Mg1 N4 O6 2+ RESIDUE BCC 40 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 N2 C10 CONECT C9 3 C8 O2 N1 CONECT O2 1 C9 CONECT N1 3 C2 C5 C9 CONECT N2 3 C8 HN21 HN22 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET BCC 40 HETNAM BCC 6-AMINO-6-BENZYL-5-OXO-OCTAHYDRO-INDOLIZINE-3-CARBALDEH HETNAM 2 BCC YDE FORMUL BCC C16 H20 N2 O2 RESIDUE BCD 147 CONECT C11 4 C21 O51 O47 H11 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 C12 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 O41 C22 O52 H12 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C42 C13 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C12 C52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT C13 4 O42 C23 O53 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 C14 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT C14 4 O43 C24 O54 H14 CONECT C24 4 C14 O24 C34 H24 CONECT O24 2 C24 HO24 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 C15 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 O64 H641 H642 CONECT O64 2 C64 HO64 CONECT C15 4 O44 C25 O55 H15 CONECT C25 4 C15 O25 C35 H25 CONECT O25 2 C25 HO25 CONECT C35 4 C25 O35 C45 H35 CONECT O35 2 C35 HO35 CONECT C45 4 C35 O45 C55 H45 CONECT O45 2 C45 C16 CONECT C55 4 C45 O55 C65 H55 CONECT O55 2 C15 C55 CONECT C65 4 C55 O65 H651 H652 CONECT O65 2 C65 HO65 CONECT C16 4 O45 C26 O56 H16 CONECT C26 4 C16 O26 C36 H26 CONECT O26 2 C26 HO26 CONECT C36 4 C26 O36 C46 H36 CONECT O36 2 C36 HO36 CONECT C46 4 C36 O46 C56 H46 CONECT O46 2 C46 C17 CONECT C56 4 C46 O56 C66 H56 CONECT O56 2 C16 C56 CONECT C66 4 C56 O66 H661 H662 CONECT O66 2 C66 HO66 CONECT C17 4 O46 C27 O57 H17 CONECT C27 4 C17 O27 C37 H27 CONECT O27 2 C27 HO27 CONECT C37 4 C27 O37 C47 H37 CONECT O37 2 C37 HO37 CONECT C47 4 C37 O47 C57 H47 CONECT O47 2 C11 C47 CONECT C57 4 C47 O57 C67 H57 CONECT O57 2 C17 C57 CONECT C67 4 C57 O67 H671 H672 CONECT O67 2 C67 HO67 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H14 1 C14 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HO64 1 O64 CONECT H15 1 C15 CONECT H25 1 C25 CONECT HO25 1 O25 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H45 1 C45 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT HO65 1 O65 CONECT H16 1 C16 CONECT H26 1 C26 CONECT HO26 1 O26 CONECT H36 1 C36 CONECT HO36 1 O36 CONECT H46 1 C46 CONECT H56 1 C56 CONECT H661 1 C66 CONECT H662 1 C66 CONECT HO66 1 O66 CONECT H17 1 C17 CONECT H27 1 C27 CONECT HO27 1 O27 CONECT H37 1 C37 CONECT HO37 1 O37 CONECT H47 1 C47 CONECT H57 1 C57 CONECT H671 1 C67 CONECT H672 1 C67 CONECT HO67 1 O67 END HET BCD 147 HETSYN BCD CYCLO-HEPTA-AMYLOSE HETNAM BCD BETA-CYCLODEXTRIN FORMUL BCD C42 H70 O35 RESIDUE BCG 40 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 C15 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT C8 3 C9 O1 O2 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C2 O3 O4 CONECT C16 4 N1 H161 H162 H163 CONECT N1 3 C1 C5 C16 CONECT O1 2 C3 C8 CONECT O2 1 C8 CONECT O3 2 C15 HO3 CONECT O4 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HO3 1 O3 END HET BCG 40 HETSYN BCG BENZOYLECGONINE HETNAM BCG 3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CAR HETNAM 2 BCG BOXYLIC ACID FORMUL BCG C16 H19 N1 O4 RESIDUE BCH 32 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 3 C19 O12 S17 CONECT O12 1 C18 CONECT S17 2 C18 C16 CONECT C16 4 S17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT N14 4 C15 C13 C22 C11 CONECT C13 4 N14 H131 H132 H133 CONECT C22 4 N14 H221 H222 H223 CONECT C11 4 N14 H111 H112 H113 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET BCH 32 HETSYN BCH BUTYRYLTHIOCHOLINE HETNAM BCH 2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM FORMUL BCH C9 H20 N1 O1 S1 1+ RESIDUE BCL 140 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B OBB CBB CONECT OBB 1 CAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BCL 140 HETNAM BCL BACTERIOCHLOROPHYLL A FORMUL BCL C55 H74 Mg1 N4 O6 2+ RESIDUE BCM 39 CONECT C5A 3 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 4 C5 O6 N10 C7 CONECT O6 2 C6 HO6 CONECT N10 3 C6 C9 H10 CONECT C9 3 N10 O9 C1 CONECT O9 1 C9 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O2 H31 H32 CONECT O2 2 C3 C1 CONECT C1 4 C9 O2 N8 C1A CONECT N8 3 C1 C7 HN8 CONECT C7 3 C6 N8 O7 CONECT O7 1 C7 CONECT C1A 4 C1 O1A C2A H1A CONECT O1A 2 C1A H1O CONECT C2A 4 C1A C2B O2A C3A CONECT C2B 4 C2A HB1 HB2 HB3 CONECT O2A 2 C2A H2O CONECT C3A 4 C2A O3A HA1 HA2 CONECT O3A 2 C3A H3O CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO6 1 O6 CONECT H10 1 N10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN8 1 N8 CONECT H1A 1 C1A CONECT H1O 1 O1A CONECT HB1 1 C2B CONECT HB2 1 C2B CONECT HB3 1 C2B CONECT H2O 1 O2A CONECT HA1 1 C3A CONECT HA2 1 C3A CONECT H3O 1 O3A END HET BCM 39 HETNAM BCM BICYCLOMYCIN FORMUL BCM C12 H18 N2 O7 RESIDUE BCN 24 CONECT N1 3 C1 C3 C5 CONECT C1 4 N1 C2 H11 H12 CONECT C2 3 C1 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 HO2 CONECT C3 4 N1 C4 H31 H32 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 HO4 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O22 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET BCN 24 HETNAM BCN BICINE FORMUL BCN C6 H13 N1 O4 RESIDUE BCP 13 CONECT CL 1 C6 CONECT C6 3 CL N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 BR N3 CONECT BR 1 C2 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C2 C4 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT H7 1 N7 CONECT H8 1 C8 END HET BCP 13 HETNAM BCP 2-BROMO-6-CHLORO-PURINE FORMUL BCP C5 H2 Br1 Cl1 N4 RESIDUE BCQ 87 CONECT N3 3 C2 C4 C1 CONECT O6 2 C3 C5 CONECT C2 4 N3 C3 H21 H22 CONECT C3 4 O6 C2 H31 H32 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 O6 C4 H51 H52 CONECT C1 3 N3 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA HN CONECT CA 4 N C C03 HA CONECT O 1 C CONECT C 3 CA O N2 CONECT C03 4 CA S04 H031 H032 CONECT C09 4 S04 C12 H091 H092 CONECT S04 4 C03 C09 O05 O06 CONECT C12 3 C09 C16 C13 CONECT C16 4 C12 C18 O15 H16 CONECT C13 3 C12 C17 N14 CONECT C18 4 C16 H181 H182 H183 CONECT C17 4 C13 H171 H172 H173 CONECT N14 3 C13 O15 HN14 CONECT O15 2 C16 N14 CONECT O05 1 S04 CONECT O06 1 S04 CONECT N2 3 C CA2 HN2 CONECT CA2 4 N2 CB2 CT HA2 CONECT CB2 4 CA2 CB8 HB21 HB22 CONECT CG2 3 CD1 CD2 CB8 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CB8 4 CB2 CG2 HB81 HB82 CONECT C7A 4 CT S1 H7A1 H7A2 CONECT CT 4 CA2 C7A HT1 HT2 CONECT C4A 3 C3A C5A S1 CONECT C1A 3 C2A C6A H1A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C4A C2A H3A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT S1 4 C7A C4A O1A O2 CONECT O1A 1 S1 CONECT O2 1 S1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN 1 N CONECT HA 1 CA CONECT H031 1 C03 CONECT H032 1 C03 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN14 1 N14 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HT1 1 CT CONECT HT2 1 CT CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A END HET BCQ 87 HETNAM BCQ N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-Y HETNAM 2 BCQ L]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-[2- HETNAM 3 BCQ (PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE-4-C HETNAM 4 BCQ ARBOXAMIDE FORMUL BCQ C31 H42 N4 O8 S2 RESIDUE BCR 96 CONECT C1 4 C2 C6 C31 C32 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C6 C33 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 C34 CONECT C10 3 C9 C11 H10C CONECT C11 3 C10 C12 H11C CONECT C33 4 C5 H331 H332 H333 CONECT C31 4 C1 H311 H312 H313 CONECT C32 4 C1 H321 H322 H323 CONECT C34 4 C9 H341 H342 H343 CONECT C12 3 C11 C13 H12C CONECT C13 3 C12 C14 C35 CONECT C14 3 C13 C15 H14C CONECT C15 3 C14 C16 H15C CONECT C16 3 C15 C17 H16C CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 C36 CONECT C19 3 C18 C20 H19C CONECT C20 3 C19 C21 H20C CONECT C21 3 C20 C22 H21C CONECT C22 3 C21 C23 C37 CONECT C23 3 C22 C24 H23C CONECT C24 3 C23 C25 H24C CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 C38 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 C39 C40 CONECT C35 4 C13 H351 H352 H353 CONECT C36 4 C18 H361 H362 H363 CONECT C37 4 C22 H371 H372 H373 CONECT C38 4 C26 H381 H382 H383 CONECT C39 4 C30 H391 H392 H393 CONECT C40 4 C30 H401 H402 H403 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H12C 1 C12 CONECT H14C 1 C14 CONECT H15C 1 C15 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H21C 1 C21 CONECT H23C 1 C23 CONECT H24C 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET BCR 96 HETNAM BCR BETA-CAROTENE FORMUL BCR C40 H56 RESIDUE BCS 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 3 CD CZ1 CZ2 CONECT CZ1 3 CE CT1 HZ1 CONECT CZ2 3 CE CT2 HZ2 CONECT CT1 3 CZ1 CH HT1 CONECT CT2 3 CZ2 CH HT2 CONECT CH 3 CT1 CT2 HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HT1 1 CT1 CONECT HT2 1 CT2 CONECT HH 1 CH CONECT HXT 1 OXT END HET BCS 27 HETNAM BCS BENZYLCYSTEINE FORMUL BCS C10 H13 N1 O2 S1 RESIDUE BCT 5 CONECT C 3 O1 O2 O3 CONECT O1 1 C CONECT O2 1 C CONECT O3 2 C HO3 CONECT HO3 1 O3 END HET BCT 5 HETNAM BCT BICARBONATE ION FORMUL BCT C1 H1 O3 1- RESIDUE BCV 47 CONECT N14 3 C2 H141 H142 CONECT C2 4 N14 C1 C3 H2 CONECT C1 3 C2 O19 O20 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 O15 N11 CONECT O15 1 C10 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C16 C13 H12 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT C13 3 C12 O18 N29 CONECT O18 1 C13 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 C33 H371 H372 CONECT C33 4 C32 C37 H331 H332 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H2 1 C2 CONECT H20 1 O20 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H43 1 O43 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 END HET BCV 47 HETNAM BCV D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-CYCLOPROPYLGLYCINE FORMUL BCV C14 H23 N3 O6 S1 RESIDUE BCX 17 CONECT N 3 CC H H2 CONECT CC 4 N CA HC1 HC2 CONECT CA 4 CC C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HC1 1 CC CONECT HC2 1 CC CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET BCX 17 HETNAM BCX BETA-3-CYSTEINE FORMUL BCX C4 H9 N1 O2 S1 RESIDUE BCY 29 CONECT N 3 C2 HN1 HN2 CONECT N2 3 N3 C1 C8 CONECT N3 3 N2 C4 C6 CONECT O1 1 C1 CONECT CB 4 C2 HB1 HB2 HB3 CONECT C1 3 N2 O1 C2 CONECT C2 4 N CB C1 C3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N3 C3 H41 H42 CONECT C6 4 N3 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 N2 C7 C9 H8 CONECT C9 3 C8 O2 H9 CONECT O2 1 C9 CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET BCY 29 HETNAM BCY CARBOXYAMINO[4.3.0]BICYCLO1,6-DIAZANONAN-2-ONE FORMUL BCY C9 H15 N3 O2 RESIDUE BCZ 51 CONECT C2 4 N25 C3 C1 H21 CONECT N25 3 C2 C26 H251 CONECT C26 3 N25 N30 N27 CONECT N30 2 C26 H301 CONECT N27 3 C26 H271 H272 CONECT C3 4 C2 C10 C4 H31 CONECT C10 4 C3 C24 N11 H101 CONECT C24 4 C10 C37 C36 H241 CONECT C37 4 C24 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT C36 4 C24 C39 H361 H362 CONECT C39 4 C36 H391 H392 H393 CONECT N11 3 C10 C13 H111 CONECT C13 3 N11 C15 O14 CONECT C15 4 C13 H151 H152 H153 CONECT O14 1 C13 CONECT C4 4 C3 O9 C5 H41 CONECT O9 2 C4 HO91 CONECT C5 4 C4 C6 C1 H51 CONECT C6 3 C5 O8 O7 CONECT O8 1 C6 CONECT O7 2 C6 HO71 CONECT C1 4 C2 C5 H11 H12 CONECT H21 1 C2 CONECT H251 1 N25 CONECT H301 1 N30 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H31 1 C3 CONECT H101 1 C10 CONECT H241 1 C24 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H111 1 N11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H41 1 C4 CONECT HO91 1 O9 CONECT H51 1 C5 CONECT HO71 1 O7 CONECT H11 1 C1 CONECT H12 1 C1 END HET BCZ 51 HETSYN BCZ BCX-1812 HETNAM BCZ 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-C HETNAM 2 BCZ YCLOPENTANECARBOXYLIC ACID FORMUL BCZ C15 H28 N4 O4 RESIDUE BD1 20 CONECT C1 3 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C7 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C7 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 3 C1 C5 H6 CONECT C7 4 O3 O4 O1 H7 CONECT O1 2 C7 HA CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HA 1 O1 END HET BD1 20 HETNAM BD1 3A,4,7,7A-TETRAHYDRO-BENZO [1,3] DIOXOL-2-ONE FORMUL BD1 C7 H10 O3 RESIDUE BD2 61 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C8 HN8 CONECT C8 4 N8 C9 C14 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 4 C8 N13 H141 H142 CONECT O9 2 C9 C15 CONECT C15 3 O9 O15 C16 CONECT O15 1 C15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 O22 C23 CONECT O22 1 C22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 O28 CONECT O28 2 C28 H28 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 O28 END HET BD2 61 HETSYN BD2 BALANOL ANALOG 2 HETNAM BD2 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZ HETNAM 2 BD2 OYL)BENZOATE FORMUL BD2 C27 H26 N2 O6 RESIDUE BD4 43 CONECT O23 1 C20 CONECT C20 3 O23 N21 C12 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 O24 C13 CONECT O24 1 C22 CONECT C13 3 C22 C12 C9 CONECT C12 3 C20 C13 C11 CONECT C11 3 C12 C15 C10 CONECT C15 4 C11 H151 H152 H153 CONECT C10 3 C11 C8 H10 CONECT C8 3 C10 C9 N7 CONECT C9 3 C13 C8 C5 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C14 C2 CONECT C14 4 C1 H141 H142 H143 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 N7 CONECT N7 3 C8 C4 C16 CONECT C16 4 N7 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 H191 H192 CONECT H21 1 N21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 N19 CONECT H192 1 N19 END HET BD4 43 HETNAM BD4 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1 HETNAM 2 BD4 ,3(2H,6H)-DIONE FORMUL BD4 C19 H19 N3 O2 RESIDUE BDA 150 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 H12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1B CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3B CONECT N3' 4 C3' C7' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C7' 4 N3' C8' H7'1 H7'2 CONECT C8' 3 C7' C9A C9B CONECT C9A 3 C8' C1A H9A CONECT C9B 3 C8' C1C H9B CONECT C1B 3 C2B CK' H1' CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3' CONECT C4B 3 C3B O4B C5B CONECT O4B 2 C4B CL' CONECT C5B 3 C4B C6B CK' CONECT C6B 3 C5B O6' C7B CONECT O6' 1 C6B CONECT C7B 3 C6B C8B CI' CONECT C8B 3 C7B O8' C9' CONECT O8' 2 C8B HO8' CONECT C9' 3 C8B CA' CG' CONECT CA' 4 C9' OA' CB' H10' CONECT OA' 2 CA' C1D CONECT CB' 4 CA' CC' HL'1 HL'2 CONECT CC' 4 CB' OC' CD' CF' CONECT OC' 2 CC' H12' CONECT CD' 3 CC' OD' CE' CONECT OD' 1 CD' CONECT CE' 4 CD' HK'1 HK'2 HK'3 CONECT CF' 4 CC' CG' HJ'1 HJ'2 CONECT CG' 3 C9' CF' CH' CONECT CH' 3 CG' OH' CI' CONECT OH' 2 CH' H17' CONECT CI' 3 C7B CH' CJ' CONECT CJ' 3 CI' OJ' CK' CONECT OJ' 1 CJ' CONECT CK' 3 C1B C5B CJ' CONECT CL' 4 O4B HI'1 HI'2 HI'3 CONECT C1D 4 OA' C2D O5D H1D CONECT C2D 4 C1D C3D H2B H2D CONECT C3D 4 C2D N3D C4D H3D CONECT N3D 4 C3D C7D HNB HND CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C4D HO4A CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C6D 4 C5D H6B H6D H6E CONECT C7D 4 N3D C8D H7B H7D CONECT C8D 3 C7D C1A C1C CONECT C1A 3 C9A C8D H9A' CONECT C1C 3 C9B C8D H9B' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1B 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3B 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT HO8' 1 O8' CONECT H10' 1 CA' CONECT HL'1 1 CB' CONECT HL'2 1 CB' CONECT H12' 1 OC' CONECT HK'1 1 CE' CONECT HK'2 1 CE' CONECT HK'3 1 CE' CONECT HJ'1 1 CF' CONECT HJ'2 1 CF' CONECT H17' 1 OH' CONECT HI'1 1 CL' CONECT HI'2 1 CL' CONECT HI'3 1 CL' CONECT H1D 1 C1D CONECT H2B 1 C2D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT HNB 1 N3D CONECT HND 1 N3D CONECT H4D 1 C4D CONECT HO4A 1 O4D CONECT H5D 1 C5D CONECT H6B 1 C6D CONECT H6D 1 C6D CONECT H6E 1 C6D CONECT H7B 1 C7D CONECT H7D 1 C7D CONECT H9A' 1 C1A CONECT H9B' 1 C1C END HET BDA 150 HETSYN BDA WP631 HETNAM BDA 4-METHYLBENZYL-N-BIS[DAUNOMYCIN] FORMUL BDA C62 H66 N2 O20 2+ RESIDUE BDB 30 CONECT B1 3 OB1 OB2 CP1 CONECT OB1 2 B1 HO11 CONECT OB2 2 B1 HO21 CONECT CP1 3 B1 CP2 CP6 CONECT CP2 3 CP1 CP3 HC21 CONECT CP3 3 CP2 CP4 HC31 CONECT CP4 3 CP3 CP5 CB1 CONECT CP5 3 CP4 CP6 HC51 CONECT CP6 3 CP1 CP5 HC61 CONECT CB1 3 CP4 CB2 CB6 CONECT CB2 3 CB1 CB3 HB21 CONECT CB3 3 CB2 CB4 HB31 CONECT CB4 3 CB3 CB5 B2 CONECT CB5 3 CB4 CB6 HB51 CONECT CB6 3 CB1 CB5 HB61 CONECT B2 3 CB4 OH1 OH2 CONECT OH1 2 B2 HH11 CONECT OH2 2 B2 HH21 CONECT HO11 1 OB1 CONECT HO21 1 OB2 CONECT HC21 1 CP2 CONECT HC31 1 CP3 CONECT HC51 1 CP5 CONECT HC61 1 CP6 CONECT HB21 1 CB2 CONECT HB31 1 CB3 CONECT HB51 1 CB5 CONECT HB61 1 CB6 CONECT HH11 1 OH1 CONECT HH21 1 OH2 END HET BDB 30 HETNAM BDB 4,4'-BIPHENYLDIBORONIC ACID FORMUL BDB C12 H12 B2 O4 RESIDUE BDC 108 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 C13 C11 N9 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C14 3 C5 C13 N10 CONECT C13 3 C8 C9 C14 CONECT C11 3 C9 C1 C12 CONECT C12 3 C4 C11 N10 CONECT N10 2 C14 C12 CONECT N9 3 C9 CE1 H9 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT CE1 4 N9 CE2 HE11 HE12 CONECT CE3 4 CE2 CE4 HE31 HE32 CONECT CE2 4 CE1 CE3 HE21 HE22 CONECT CE4 4 CE3 CF4 HE41 HE42 CONECT ND1 3 CD1 CD2 HD1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT CF4 4 CE4 CF3 H4'1 H4'2 CONECT CF3 4 CF4 CF2 H3'1 H3'2 CONECT CF2 4 CF3 CF1 H2'1 H2'2 CONECT CF1 4 CF2 N9' H1'1 H1'2 CONECT N9' 3 CF1 C9' H9' CONECT C5' 3 C6' CE' H5' CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' CD' H8' CONECT C9' 3 N9' CD' CB' CONECT C1' 3 C2' CB' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' CC' CB1 CONECT CE' 3 C5' CD' NA' CONECT CD' 3 C8' C9' CE' CONECT CB' 3 C9' C1' CC' CONECT CC' 3 C4' CB' NA' CONECT NA' 2 CE' CC' CONECT CB1 3 C4' O1X NB1 CONECT O1X 1 CB1 CONECT NB1 3 CB1 CB2 HD1' CONECT CB2 4 NB1 CB3 H'21 H'22 CONECT CB3 4 CB2 NB2 H'31 H'32 CONECT NB2 3 CB3 CB7 CB8 CONECT CB7 4 NB2 H'71 H'72 H'73 CONECT CB8 4 NB2 H'81 H'82 H'83 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 N9 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE41 1 CE4 CONECT HE42 1 CE4 CONECT HD1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 CONECT H4'1 1 CF4 CONECT H4'2 1 CF4 CONECT H3'1 1 CF3 CONECT H3'2 1 CF3 CONECT H2'1 1 CF2 CONECT H2'2 1 CF2 CONECT H1'1 1 CF1 CONECT H1'2 1 CF1 CONECT H9' 1 N9' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HD1' 1 NB1 CONECT H'21 1 CB2 CONECT H'22 1 CB2 CONECT H'31 1 CB3 CONECT H'32 1 CB3 CONECT H'71 1 CB7 CONECT H'72 1 CB7 CONECT H'73 1 CB7 CONECT H'81 1 CB8 CONECT H'82 1 CB8 CONECT H'83 1 CB8 END HET BDC 108 HETSYN BDC BIS-DACA HETNAM BDC BIS-(9-OCTYLAMINO(2-DIMETHYLAMINOETHYL)ACRIDINE-4-CARBO HETNAM 2 BDC XAMIDE FORMUL BDC C44 H54 N8 O2 RESIDUE BDD 39 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 BR H121 H122 CONECT BR 1 C12 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET BDD 39 HETNAM BDD BROMO-DODECANOL FORMUL BDD C12 H25 Br1 O1 RESIDUE BDE 30 CONECT CAE 3 CAF CAD HAE CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF NAB HAA CONECT NAB 2 CAA CAC CONECT CAC 3 NAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAD OAU NAH CONECT OAU 1 CAG CONECT NAH 3 CAG NAI HAH CONECT NAI 2 NAH CAJ CONECT CAJ 3 NAI CAK HAJ CONECT CAK 3 CAJ CAL CAP CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL BRAT CAN CONECT BRAT 1 CAM CONECT CAN 3 CAM OAS CAO CONECT OAS 2 CAN HAS CONECT CAO 3 CAN BRAR CAP CONECT BRAR 1 CAO CONECT CAP 3 CAK CAO OAQ CONECT OAQ 2 CAP HAQ CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAH 1 NAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAS 1 OAS CONECT HAQ 1 OAQ END HET BDE 30 HETNAM BDE N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NIC HETNAM 2 BDE OTINOHYDRAZIDE FORMUL BDE C13 H9 Br2 N3 O3 RESIDUE BDF 24 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C2 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET BDF 24 HETNAM BDF BETA-D-FRUCTOPYRANOSE FORMUL BDF C6 H12 O6 RESIDUE BDG 26 CONECT C5 4 O5 C4 C6 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 N6 H61 H62 CONECT N6 3 C6 HN61 HN62 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET BDG 26 HETNAM BDG O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE FORMUL BDG C6 H14 N2 O4 RESIDUE BDH 33 CONECT O1 2 C4 HO1 CONECT O2 1 C4 CONECT O3 1 C3 CONECT O4 1 C7 CONECT O5 2 C7 HO5 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C3 C5 HN2 CONECT C1 4 N1 C2 C4 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 O3 N2 C2 CONECT C4 3 O1 O2 C1 CONECT C5 4 N2 C7 CB H5 CONECT C7 3 O4 O5 C5 CONECT CB 4 C5 CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 END HET BDH 33 HETNAM BDH L-BETA-ASPARTYLHISTIDINE FORMUL BDH C10 H14 N4 O5 RESIDUE BDI 27 CONECT N1 2 C1 C3 CONECT C1 3 N1 C6 N2 CONECT C6 4 C1 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 HC91 HC92 HC93 CONECT N2 3 C1 C2 HN2 CONECT C2 3 N2 C4 C3 CONECT C4 3 C2 N5 O3 CONECT N5 3 C4 N4 HN5 CONECT N4 3 N5 C5 HN4 CONECT C5 3 N4 O1 C3 CONECT O1 1 C5 CONECT C3 3 N1 C2 C5 CONECT O3 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HN2 1 N2 CONECT HN5 1 N5 CONECT HN4 1 N4 END HET BDI 27 HETNAM BDI 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIO HETNAM 2 BDI NE FORMUL BDI C9 H12 N4 O2 RESIDUE BDK 67 CONECT C1 4 C2 C17 F1 F2 CONECT C2 3 C1 C3 O1 CONECT C3 4 C2 C4 N1 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 3 C8 N1 O2 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 C10 N2 O3 CONECT C10 3 C9 C11 N4 CONECT C11 3 C10 N3 H11 CONECT C12 3 C13 N2 N3 CONECT C13 3 C12 C14 S1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 S1 H16 CONECT C17 3 C1 N5 O4 CONECT C18 4 C19 N5 H181 H182 CONECT C19 4 C18 N6 H191 H192 CONECT C20 4 C21 N6 H201 H202 CONECT C21 4 C20 O5 H211 H212 CONECT C22 4 C23 O5 H221 H222 CONECT C23 4 C22 N6 H231 H232 CONECT N1 3 C3 C7 HN1 CONECT N2 3 C8 C9 C12 CONECT N3 2 C11 C12 CONECT N4 3 C10 HN41 HN42 CONECT N5 3 C17 C18 HN5 CONECT N6 3 C19 C20 C23 CONECT O1 1 C2 CONECT O2 1 C7 CONECT O3 1 C9 CONECT O4 1 C17 CONECT O5 2 C21 C22 CONECT F1 1 C1 CONECT F2 1 C1 CONECT S1 2 C13 C16 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN1 1 N1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 END HET BDK 67 HETNAM BDK 2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-Y HETNAM 2 BDK L)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLIN HETNAM 3 BDK O ETHYL)CARBAMOYL]PROPYL]ACETAMIDE FORMUL BDK C23 H30 F2 N6 O5 S1 RESIDUE BDM 55 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C11 CONECT O10 2 C10 C15 CONECT C11 3 C10 BR11 C12 CONECT BR11 1 C11 CONECT C12 3 C11 O12 C13 CONECT O12 2 C12 C14 CONECT C13 3 C8 C12 H13 CONECT C14 4 O12 H141 H142 H143 CONECT C15 4 O10 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C21 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C22 H201 H202 CONECT C21 3 C18 OXV OXW CONECT OXV 1 C21 CONECT OXW 1 C21 CONECT C22 3 C20 OX5 OX6 CONECT OX5 1 C22 CONECT OX6 1 C22 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET BDM 55 HETNAM BDM BRODIMOPRIM-4,6-DICARBOXYLATE FORMUL BDM C20 H24 Br1 N4 O6 1- RESIDUE BDN 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 N1 N2 CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET BDN 17 HETNAM BDN BENZAMIDINE FORMUL BDN C7 H8 N2 RESIDUE BDP 23 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O1 2 C1 HA CONECT O6B 2 C6 H6B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HB 1 O2 CONECT HC 1 O3 CONECT HD 1 O4 CONECT HA 1 O1 CONECT H6B 1 O6B END HET BDP 23 HETSYN BDP D-GLUCURONIC ACID HETNAM BDP BETA-D-GALACTOPYRANURONIC ACID FORMUL BDP C6 H10 O7 RESIDUE BDR 20 CONECT C4 4 O C3 C5 H4 CONECT O 2 C4 C1 CONECT C1 4 O O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 HO3 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 H5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H5 1 O5 END HET BDR 20 HETNAM BDR BETA-D-RIBOFURANOSYL FORMUL BDR C5 H10 O5 RESIDUE BDS 46 CONECT C1 4 C2 C5 C15 HC11 CONECT C2 3 C1 O3 O4 CONECT O3 1 C2 CONECT O4 2 C2 HXT2 CONECT C5 4 C1 C6 HC51 HC52 CONECT C6 3 C5 C7 C14 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C7 C9 HC81 CONECT C9 3 C8 O10 C13 CONECT O10 2 C9 C11 CONECT C11 4 O10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 3 C9 O12 C14 CONECT C14 3 C6 C13 H141 CONECT C15 4 C1 C16 C19 H151 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HXT1 CONECT C19 4 C15 C20 H191 H192 CONECT C20 3 C19 C21 C28 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 O24 C27 CONECT O24 2 C23 C25 CONECT C25 4 O24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 3 C23 O26 C28 CONECT C28 3 C20 C27 H281 CONECT HC11 1 C1 CONECT HXT2 1 O4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H151 1 C15 CONECT HXT1 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 END HET BDS 46 HETNAM BDS 2,3-BIS-BENZO[1,3]DIOXOL-5-YLMETHYL-SUCCINIC ACID FORMUL BDS C20 H18 O8 RESIDUE BDU 66 CONECT CX1 3 O1A O1B CX2 CONECT O1A 1 CX1 CONECT O1B 2 CX1 H1B CONECT CX2 4 CX1 OX2 CX3 OX6 CONECT OX2 2 CX2 CO2 CONECT CO2 4 OX2 HO21 HO22 HO23 CONECT CX3 4 CX2 CX4 HX31 HX32 CONECT CX4 4 CX3 OX4 CX5 HX4 CONECT OX4 2 CX4 HA CONECT CX5 4 CX4 NX5 CX6 HX5 CONECT NX5 3 CX5 C10 HB CONECT C10 3 NX5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT CX6 4 CX5 OX6 CX7 HX6 CONECT OX6 2 CX2 CX6 CONECT CX7 4 CX6 OX7 CX8 HX7 CONECT OX7 2 CX7 HC CONECT CX8 4 CX7 OX8 CX9 HX8 CONECT OX8 2 CX8 HD CONECT CX9 4 CX8 NX6 HX91 HX92 CONECT NX6 3 CX9 C12 HE CONECT C12 3 NX6 O12 C1G CONECT O12 1 C12 CONECT C1G 3 C12 CD1 CD2 CONECT CD1 3 C1G CE1 HD1 CONECT CE1 3 CD1 C1Z HE1 CONECT CD2 3 C1G CE2 HD2 CONECT CE2 3 CD2 C1Z HE2 CONECT C1Z 3 CE1 CE2 C2G CONECT C2G 3 C1Z CY1 CY2 CONECT CY1 3 C2G CG1 HY1 CONECT CY2 3 C2G CG2 HY2 CONECT CG1 3 CY1 C2Z HG1 CONECT CG2 3 CY2 C2Z HG2 CONECT C2Z 3 CG1 CG2 H2Z CONECT H1B 1 O1B CONECT HO21 1 CO2 CONECT HO22 1 CO2 CONECT HO23 1 CO2 CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HX4 1 CX4 CONECT HA 1 OX4 CONECT HX5 1 CX5 CONECT HB 1 NX5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HX6 1 CX6 CONECT HX7 1 CX7 CONECT HC 1 OX7 CONECT HX8 1 CX8 CONECT HD 1 OX8 CONECT HX91 1 CX9 CONECT HX92 1 CX9 CONECT HE 1 NX6 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HY1 1 CY1 CONECT HY2 1 CY2 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT H2Z 1 C2Z END HET BDU 66 HETNAM BDU ME-A-9-N-(BIPHENYL-4-CARBONYL)-AMINO-9-DEOXY-NEU5AC FORMUL BDU C25 H30 N2 O9 RESIDUE BE1 21 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 N CONECT C3 4 C4 N H31 H32 CONECT C4 4 C3 O4 H41 H42 CONECT O2 1 C2 CONECT N 3 C2 C3 BR CONECT O4 2 C4 P CONECT P 4 O4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT BR 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET BE1 21 HETNAM BE1 N-BROMOACETYL-AMINOETHYL PHOSPHATE FORMUL BE1 C4 H9 Br1 N1 O5 P1 RESIDUE BE2 17 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT N2 3 C2 HN21 HN22 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET BE2 17 HETNAM BE2 2-AMINOBENZOIC ACID FORMUL BE2 C7 H7 N1 O2 RESIDUE BE3 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 F50 CONECT C06 3 C01 C05 H06 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 F49 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C09 CONECT F50 1 C05 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BE3 88 HETSYN BE3 INHIBITOR BEA403 HETNAM BE3 N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-IND HETNAM 2 BE3 AN-2-OL] FORMUL BE3 C38 H38 F2 N2 O8 RESIDUE BE4 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 F50 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 F51 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 F52 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 F49 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C10 CONECT F50 1 C04 CONECT F51 1 C06 CONECT F52 1 C08 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BE4 88 HETSYN BE4 INHIBITOR BEA403 HETNAM BE4 (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHY HETNAM 2 BE4 DROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1 HETNAM 3 BE4 -YL]HEXANEDIAMIDE FORMUL BE4 C38 H36 F4 N2 O8 RESIDUE BE5 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 F50 CONECT C06 3 C01 C05 F51 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 F52 CONECT C09 3 C08 C10 F49 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C09 CONECT F50 1 C05 CONECT F51 1 C06 CONECT F52 1 C08 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BE5 88 HETSYN BE5 HIV-1 INHIBITOR HETNAM BE5 (2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4-DIHY HETNAM 2 BE5 DROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1 HETNAM 3 BE5 -YL]HEXANEDIAMIDE FORMUL BE5 C38 H36 F4 N2 O8 RESIDUE BE6 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 F50 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 F51 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 F52 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 F49 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C11 CONECT F50 1 C03 CONECT F51 1 C06 CONECT F52 1 C08 CONECT H02 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BE6 88 HETSYN BE6 HIV-1 INHIBITOR HETNAM BE6 (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHY HETNAM 2 BE6 DROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1 HETNAM 3 BE6 -YL]HEXANEDIAMIDE FORMUL BE6 C38 H36 F4 N2 O8 RESIDUE BE7 16 CONECT C1 3 C2 O9 O8 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 HG CONECT C6 3 C5 C7 H6 CONECT O9 2 C1 HO9 CONECT O8 1 C1 CONECT C7 3 C2 C6 H7 CONECT HG 2 C5 CL1 CONECT CL1 1 HG CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H7 1 C7 END HET BE7 16 HETSYN BE7 P-CHLOROMERCURIBENZOIC ACID HETNAM BE7 (4-CARBOXYPHENYL)(CHLORO)MERCURY FORMUL BE7 C7 H5 Cl1 Hg1 O2 RESIDUE BEA 21 CONECT C1 3 C2 C3 C8 CONECT C2 4 C1 H21 H22 H23 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 S CONECT C7 3 N1 N3 S CONECT C8 3 C1 C6 N1 CONECT C9 3 N1 N2 H9 CONECT N1 3 C7 C8 C9 CONECT N2 2 C9 N3 CONECT N3 3 C7 N2 HN3 CONECT S 2 C6 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT HN3 1 N3 END HET BEA 21 HETSYN BEA TRICYCLAZOLE HETNAM BEA 5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE FORMUL BEA C9 H8 N3 S1 1+ RESIDUE BEB 88 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C9 CONECT C9 4 O31 C7 C10 H9 CONECT C7 4 C9 C5 O8 H7 CONECT C5 4 C7 C4 O6 H5 CONECT C4 4 C5 C2 O21 H4 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C41 HN1 CONECT O21 2 C4 C22 CONECT C22 4 C23 O21 H221 H222 CONECT O6 2 C5 HO6 CONECT O8 2 C7 HO8 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C49 H41 CONECT C42 3 C41 C47 C43 CONECT C47 3 C42 C46 C48 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C49 4 C41 O50 C48 H49 CONECT O50 2 C49 H50 CONECT C46 3 C47 C45 H46 CONECT C48 4 C47 C49 H481 H482 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H49 1 C49 CONECT H50 1 O50 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 END HET BEB 88 HETSYN BEB INHIBITOR BEA369 HETNAM BEB N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] FORMUL BEB C38 H40 N2 O8 RESIDUE BEC 89 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C9 CONECT C9 4 O31 C7 C10 H9 CONECT C7 4 C9 C5 O8 H7 CONECT C5 4 C7 C4 O6 H5 CONECT C4 4 C5 C2 O21 H4 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C41 HN1 CONECT O21 2 C4 C22 CONECT C22 4 C23 O21 H221 H222 CONECT O6 2 C5 HO6 CONECT O8 2 C7 HO8 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O46 N47 CONECT O46 1 C45 CONECT N47 3 C45 C48 H47 CONECT C48 4 N47 H481 H482 H483 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H47 1 N47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET BEC 89 HETSYN BEC INHIBITOR BEA388 HETNAM BEC [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[D HETNAM 2 BEC IBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE FORMUL BEC C35 H43 N3 O8 RESIDUE BED 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 H5 CONECT C06 3 C01 C05 F49 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 F50 CONECT C09 3 C08 C10 H9 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C06 CONECT F50 1 C08 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H9 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BED 88 HETSYN BED INHIBITOR BEA403 HETNAM BED N,N-[2,5-O-DI-2-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-IND HETNAM 2 BED AN-2-OL] FORMUL BED C38 H38 F2 N2 O8 RESIDUE BEE 104 CONECT C1 3 C2 C6 C31 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C48 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C52 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C7 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C34 H15 CONECT C16 4 C15 C17 O33 H16 CONECT C17 4 C16 C18 O32 H17 CONECT C18 4 C17 C19 O30 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C26 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 3 C22 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 H291 H292 H293 CONECT O30 2 C18 C31 CONECT C31 4 C1 O30 H311 H312 CONECT O32 2 C17 H32 CONECT O33 2 C16 H33 CONECT C34 3 C15 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 C41 H37 CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT C41 3 C37 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 H441 H442 H443 CONECT S45 2 C46 C49 CONECT C46 3 S45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C4 C47 C49 CONECT C49 3 S45 C48 H49 CONECT S50 2 C51 C54 CONECT C51 3 S50 C52 H51 CONECT C52 3 C10 C51 C53 CONECT C53 3 C52 C54 H53 CONECT C54 3 S50 C53 H54 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 END HET BEE 104 HETSYN BEE INHIBITOR BEA409 HETNAM BEE N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VA HETNAM 2 BEE LYL-AMIDO-METHANE] FORMUL BEE C40 H50 N4 O8 S2 RESIDUE BEF 4 CONECT BE 3 F1 F2 F3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE END HET BEF 4 HETNAM BEF BERYLLIUM TRIFLUORIDE ION FORMUL BEF Be1 F3 1- RESIDUE BEG 87 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 H061 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C07 C11 H121 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C23 4 C01 O22 H231 H232 CONECT O22 2 C23 C18 CONECT C15 4 O14 C16 C25 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O24 C18 H171 CONECT O24 2 C17 H241 CONECT C18 4 O22 C17 C19 H181 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C38 H211 CONECT C25 3 C15 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H271 CONECT C28 4 N27 C29 C34 H281 CONECT C29 3 C28 C30 C31 CONECT C30 3 C29 C36 C37 CONECT C31 3 C29 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C36 H331 CONECT C34 4 C28 O35 C37 H341 CONECT O35 2 C34 H351 CONECT C36 3 C30 C33 H361 CONECT C37 4 C30 C34 H371 H372 CONECT C38 4 N21 C39 C44 H381 CONECT C39 3 C38 C40 C41 CONECT C40 3 C39 C46 C47 CONECT C41 3 C39 C42 H411 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C46 H431 CONECT C44 4 C38 O45 C47 H441 CONECT O45 2 C44 H451 CONECT C46 3 C40 C43 H461 CONECT C47 4 C40 C44 H471 H472 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H241 1 O24 CONECT H181 1 C18 CONECT H211 1 N21 CONECT H271 1 N27 CONECT H281 1 C28 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 O35 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H411 1 C41 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H441 1 C44 CONECT H451 1 O45 CONECT H461 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 END HET BEG 87 HETSYN BEG INHIBITOR BEA425 HETNAM BEG 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDR HETNAM 2 BEG OXY-INDAN-1-YL)-AMIDE] FORMUL BEG C38 H40 N2 O7 RESIDUE BEH 83 CONECT C01 4 O02 C03 C31 H011 CONECT O02 2 C01 H021 CONECT C03 4 C01 O04 C12 H031 CONECT O04 2 C03 C05 CONECT C05 4 O04 C06 H051 H052 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C06 C10 H111 CONECT C12 3 C03 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H141 CONECT C15 4 N14 C16 C23 H151 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C15 C22 O24 H231 CONECT O24 2 C23 H241 CONECT C31 4 C01 O32 C33 H311 CONECT O32 2 C31 H321 CONECT C33 4 C31 O34 C42 H331 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT C42 3 C33 O43 N44 CONECT O43 1 C42 CONECT N44 3 C42 C45 H441 CONECT C45 4 N44 C46 H451 H452 CONECT C46 3 C45 C47 C51 CONECT C47 3 C46 C48 H471 CONECT C48 3 C47 C49 H481 CONECT C49 3 C48 C50 H491 CONECT C50 3 C49 C51 H501 CONECT C51 3 C46 C50 H511 CONECT H011 1 C01 CONECT H021 1 O02 CONECT H031 1 C03 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H141 1 N14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H241 1 O24 CONECT H311 1 C31 CONECT H321 1 O32 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H441 1 N44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H481 1 C48 CONECT H491 1 C49 CONECT H501 1 C50 CONECT H511 1 C51 END HET BEH 83 HETSYN BEH INHIBITOR BEA435 HETNAM BEH 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID BENZYLAM HETNAM 2 BEH IDE (2-HYDROXY-INDAN-1-YL)-AMIDE FORMUL BEH C36 H38 N2 O7 RESIDUE BEI 96 CONECT C34 3 C35 C39 C33 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT C40 3 C41 C45 C30 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT C30 4 C40 O29 H301 H302 CONECT O29 2 C30 C5 CONECT C5 4 O29 C4 C6 H5 CONECT C4 4 C5 C3 O28 H4 CONECT C3 4 C4 C2 O27 H3 CONECT C2 4 C3 C1 O32 H2 CONECT C1 3 C2 O17 N18 CONECT O17 1 C1 CONECT N18 3 C1 C19 H18 CONECT C19 4 N18 C20 C23 H19 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C46 H221 H222 CONECT C46 4 C22 H461 H462 H463 CONECT C23 3 C19 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 H25 CONECT C26 4 N25 H261 H262 H263 CONECT O32 2 C2 C33 CONECT C33 4 C34 O32 H331 H332 CONECT O27 2 C3 H27 CONECT O28 2 C4 H28 CONECT C6 3 C5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H8 CONECT C9 4 N8 C10 C13 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 C47 H121 H122 CONECT C47 4 C12 H471 H472 H473 CONECT C13 3 C9 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 H161 H162 H163 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H27 1 O27 CONECT H28 1 O28 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET BEI 96 HETSYN BEI INHIBITOR BEA322 HETNAM BEI N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-MET HETNAM 2 BEI HANE] FORMUL BEI C34 H50 N4 O8 RESIDUE BEJ 108 CONECT C01 3 C02 C06 C31 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C45 CONECT C05 3 C04 C06 H5 CONECT C06 3 C01 C05 H6 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H8 CONECT C09 3 C08 C10 H9 CONECT C10 3 C09 C11 C51 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C34 H15 CONECT C16 4 C15 C17 O33 H16 CONECT C17 4 C16 C18 O32 H17 CONECT C18 4 C17 C19 O30 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C26 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 3 C22 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 H291 H292 H293 CONECT O30 2 C18 C31 CONECT C31 4 C01 O30 H311 H312 CONECT O32 2 C17 H32 CONECT O33 2 C16 H33 CONECT C34 3 C15 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 C41 H37 CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT C41 3 C37 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 H441 H442 H443 CONECT C45 3 C04 C46 C50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 N49 H48 CONECT N49 2 C48 C50 CONECT C50 3 C45 N49 H50 CONECT C51 3 C10 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 N55 H54 CONECT N55 2 C54 C56 CONECT C56 3 C51 N55 H56 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H8 1 C08 CONECT H9 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H56 1 C56 END HET BEJ 108 HETSYN BEJ INHIBITOR BEA428 HETNAM BEJ N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VAL HETNAM 2 BEJ YL-AMIDO-METHANE] FORMUL BEJ C42 H52 N6 O8 RESIDUE BEK 20 CONECT C1 3 O N C2 CONECT O 1 C1 CONECT N 3 C1 HN1 HN2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 F3 C4 CONECT C7 3 C2 F7 C6 CONECT F3 1 C3 CONECT F7 1 C7 CONECT C4 3 C3 C5 F4 CONECT C6 3 C7 C5 F6 CONECT C5 3 C4 C6 O5 CONECT F4 1 C4 CONECT F6 1 C6 CONECT O5 2 C5 C8 CONECT C8 4 O5 H81 H82 H83 CONECT HN1 1 N CONECT HN2 1 N CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET BEK 20 HETNAM BEK 2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE FORMUL BEK C8 H5 F4 N1 O2 RESIDUE BEL 41 CONECT O1 1 N1 CONECT N1 3 O1 O2 C1 CONECT O2 1 N1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N4 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N2 CONECT N2 3 C6 C7 C9 CONECT C7 4 N2 C8 H71 H72 CONECT C8 4 C7 BR1 H81 H82 CONECT BR1 1 C8 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C9 BR2 H101 H102 CONECT BR2 1 C10 CONECT C11 3 C4 O3 N3 CONECT O3 1 C11 CONECT N3 3 C11 C12 HN3 CONECT C12 4 N3 C13 H121 H122 CONECT C13 3 C12 O4 C14 CONECT O4 1 C13 CONECT C14 3 C13 O5 H14 CONECT O5 1 C14 CONECT N4 3 C3 O6 O7 CONECT O6 1 N4 CONECT O7 1 N4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN3 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 END HET BEL 41 HETNAM BEL 2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-DIOXOPR HETNAM 2 BEL OPYL)BENZAMIDE FORMUL BEL C14 H14 Br2 N4 O7 RESIDUE BEN 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 N1 N2 CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET BEN 17 HETNAM BEN BENZAMIDINE FORMUL BEN C7 H8 N2 RESIDUE BEO 12 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 H41 H42 H43 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET BEO 12 HETNAM BEO BUTENOIC ACID FORMUL BEO C4 H6 O2 RESIDUE BEP 61 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 N2 H21 CONECT C3 4 C2 N3 H31 H32 CONECT O1 2 C1 C4 CONECT N2 3 C2 C8 C11 CONECT N3 3 C3 C12 C19 CONECT C4 4 O1 C5 H41 H42 CONECT C5 4 C4 C6 C7 H51 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N2 C10 H111 H112 CONECT C12 4 N3 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C13 C17 H181 CONECT C19 3 N3 C20 C24 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 END HET BEP 61 HETSYN BEP BEPRIDIL HETNAM BEP 1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE FORMUL BEP C24 H34 N2 O1 RESIDUE BEQ 62 CONECT N1 4 CB CG CD C1 CONECT CB 4 N1 HB1 HB2 HB3 CONECT CG 4 N1 HG1 HG2 HG3 CONECT CD 4 N1 CE HD1 HD2 CONECT CE 3 CD OE1 OE2 CONECT OE1 1 CE CONECT OE2 1 CE CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N2 H31 H32 CONECT N2 3 C3 C4 HN2 CONECT C4 3 N2 O C5 CONECT O 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET BEQ 62 HETSYN BEQ N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE, CO HETSYN 2 BEQ COAMIDOPROPYLBETAINE HETNAM BEQ N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]- HETNAM 2 BEQ 1-PROPANAMINIUM INNER SALT FORMUL BEQ C19 H38 N2 O3 RESIDUE BER 43 CONECT C1 3 C2 N1 C3 CONECT C2 3 C1 C4 C5 CONECT N1 3 C1 C6 C7 CONECT C3 3 C1 C8 H31 CONECT C4 3 C2 C9 C10 CONECT C5 3 C2 C11 H51 CONECT C6 3 N1 C12 H61 CONECT C7 4 N1 C10 H71 H72 CONECT C8 3 C3 C12 C13 CONECT C9 3 C4 C14 H91 CONECT C10 4 C4 C7 H101 H102 CONECT C11 3 C5 C14 O1 CONECT C12 3 C6 C8 C15 CONECT C13 3 C8 C16 H131 CONECT C14 3 C9 C11 O2 CONECT O1 2 C11 C17 CONECT C15 3 C12 C18 O3 CONECT C16 3 C13 C18 H161 CONECT O2 2 C14 C17 CONECT C17 4 O1 O2 H171 H172 CONECT C18 3 C15 C16 O4 CONECT O3 2 C15 C19 CONECT O4 2 C18 C20 CONECT C19 4 O3 H191 H192 H193 CONECT C20 4 O4 H201 H202 H203 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BER 43 HETNAM BER BERBERINE FORMUL BER C20 H18 N1 O4 1+ RESIDUE BES 46 CONECT N2 3 C1 HN21 HN22 CONECT C1 4 N2 C6 C2 H1 CONECT C6 4 C1 C7 H61 H62 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C12 3 C7 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 3 C2 O3 N1 CONECT O3 1 C3 CONECT N1 3 C3 C4 HN CONECT C4 4 N1 C13 C5 H4 CONECT C13 4 C4 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C5 3 C4 O1 O4 CONECT O1 2 C5 HO1 CONECT O4 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN 1 N1 CONECT H4 1 C4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HO1 1 O1 END HET BES 46 HETSYN BES BESTATIN HETNAM BES 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PE HETNAM 2 BES NTANOIC ACID FORMUL BES C16 H24 N2 O4 RESIDUE BET 20 CONECT N 4 CA C1 C2 C3 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT C3 4 N H31 H32 H33 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET BET 20 HETNAM BET TRIMETHYL GLYCINE FORMUL BET C5 H12 N1 O2 1+ RESIDUE BEU 31 CONECT C' 4 O1' C1 H'C1 H'C2 CONECT O1' 2 C' H1' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 H3N1 H3N2 CONECT C4 4 C3 N4 C5 H4 CONECT N4 3 C4 C4' HA CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HB CONECT C6 4 C1 C5 O4 H6 CONECT O4 2 C6 HC CONECT H'C1 1 C' CONECT H'C2 1 C' CONECT H1' 1 O1' CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H4 1 C4 CONECT HA 1 N4 CONECT H5 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HB 1 O5 CONECT HC 1 O4 END HET BEU 31 HETSYN BEU 2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE HETNAM BEU N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL HETNAM 2 BEU )CYCLOHEX-3-EN-1-YL]ACETAMIDE FORMUL BEU C9 H16 N2 O4 RESIDUE BEZ 15 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET BEZ 15 HETNAM BEZ BENZOIC ACID FORMUL BEZ C7 H6 O2 RESIDUE BF2 3 CONECT BE 2 F1 F2 CONECT F1 1 BE CONECT F2 1 BE END HET BF2 3 HETNAM BF2 BERYLLIUM DIFLUORIDE FORMUL BF2 Be1 F2 RESIDUE BF4 5 CONECT BE 4 F1 F2 F3 F4 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT F4 1 BE END HET BF4 5 HETNAM BF4 BERYLLIUM TETRAFLUORIDE ION FORMUL BF4 Be1 F4 2- RESIDUE BFA 40 CONECT BR 1 C5 CONECT C4 3 C3 C12 CD1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C11 H1 CONECT N9 2 C11 C13 CONECT C8 3 C7 C13 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 BR C6 C14 CONECT C12 3 C4 C11 N10 CONECT C11 3 C1 N9 C12 CONECT C13 3 N9 C8 C14 CONECT C14 3 C5 C13 N10 CONECT N10 2 C12 C14 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HN1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HN1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET BFA 40 HETNAM BFA 9-BROMO-PHENAZINE-1-CARBOXYLIC ACID (2-DIMETHYLAMINO-ET HETNAM 2 BFA HYL)-AMIDE FORMUL BFA C17 H17 Br1 N4 O1 RESIDUE BFB 40 CONECT OAE 1 CAU CONECT CAU 3 OAE NAA CAZ CONECT NAA 3 CAU HAA1 HAA2 CONECT CAZ 4 CAU CAO NAS HAZ CONECT CAO 4 CAZ CAM HAO1 HAO2 CONECT CAM 4 CAO CAN HAM1 HAM2 CONECT CAN 4 CAM NAR HAN1 HAN2 CONECT NAR 3 CAN CAV HNAR CONECT CAV 3 NAR CAP NAC CONECT CAP 4 CAV HAP1 HAP2 HAP3 CONECT NAC 2 CAV HNAC CONECT NAS 3 CAZ CAW HNAS CONECT CAW 3 NAS OAF CAX CONECT OAF 1 CAW CONECT CAX 3 CAW CAK CAL CONECT CAK 3 CAX CAI HAK CONECT CAL 3 CAX CAJ HAL CONECT CAJ 3 CAL CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAK CAH HAI CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAZ 1 CAZ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HNAR 1 NAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP CONECT HNAC 1 NAC CONECT HNAS 1 NAS CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI END HET BFB 40 HETSYN BFB (S)-N-ALPHA-BENZOYL-N5-(2-FLUORO-1-IMINOETHYL)-L-ORNITH HETSYN 2 BFB INE AMIDE HETNAM BFB N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BE HETNAM 2 BFB NZAMIDE FORMUL BFB C14 H20 N4 O2 RESIDUE BFC 44 CONECT C 3 O CA H CONECT O 1 C CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA OB CC HB CONECT OB 2 CB HOB CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CG HF1 HF2 CONECT CG 4 CF CH HG1 HG2 CONECT CH 4 CG CI HH1 HH2 CONECT CI 4 CH CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CK CM HL1 HL2 CONECT CM 4 CL HM1 HM2 HM3 CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET BFC 44 HETNAM BFC (R)-3-HYDROXYTETRADECANAL FORMUL BFC C14 H28 O2 RESIDUE BFD 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG BE CONECT OD2 1 CG CONECT OXT 2 C HXT CONECT BE 4 OD1 F1 F2 F3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET BFD 19 HETNAM BFD ASPARTATE BERYLLIUM TRIFLUORIDE FORMUL BFD C4 H6 Be1 F3 N1 O4 2- RESIDUE BFI 39 CONECT C2 3 C4 C5 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C2 C7 C8 CONECT C5 3 C2 C6 F9 CONECT C6 3 C3 C5 H6 CONECT C7 3 C3 C4 C11 CONECT C8 4 C4 C18 C22 C39 CONECT F9 1 C5 CONECT C11 3 C7 O16 N17 CONECT O13 1 C22 CONECT N14 3 C21 C39 H14 CONECT O15 1 C21 CONECT O16 1 C11 CONECT N17 3 C11 C22 C23 CONECT C18 4 C8 C21 H181 H182 CONECT C21 3 N14 O15 C18 CONECT C22 3 C8 O13 N17 CONECT C23 4 N17 C25 H231 H232 CONECT C25 3 C23 C28 C29 CONECT C27 3 C30 C31 BR36 CONECT C28 3 C25 C31 H28 CONECT C29 3 C25 C30 F33 CONECT C30 3 C27 C29 H30 CONECT C31 3 C27 C28 H31 CONECT F33 1 C29 CONECT BR36 1 C27 CONECT O37 1 C39 CONECT C39 3 C8 N14 O37 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H14 1 N14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET BFI 39 HETSYN BFI MINALRESTAT HETNAM BFI 2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINO HETNAM 2 BFI LINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE FORMUL BFI C19 H11 Br1 F2 N2 O4 RESIDUE BFL 31 CONECT C1 3 C8 C12 H1 CONECT C2 3 C3 C15 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C13 H4 CONECT C5 4 C6 C7 C9 H5 CONECT C6 3 C5 O1 O2 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C1 C9 H8 CONECT C9 3 C5 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C1 C11 C13 CONECT C13 3 C4 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C2 C14 H15 CONECT O1 2 C6 HO1 CONECT O2 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO1 1 O1 END HET BFL 31 HETNAM BFL 2-(1,1'-BIPHENYL-4-YL)PROPANOIC ACID FORMUL BFL C15 H14 O2 RESIDUE BFP 34 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET BFP 34 HETNAM BFP BETA FRUCTOSE 1,6-DIPHOSPHATE FORMUL BFP C6 H14 O12 P2 RESIDUE BFQ 42 CONECT P1 4 O2 O3 O5 C7 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 P1 CONECT C7 4 P1 P8 O14 C16 CONECT P8 4 C7 O9 O10 O12 CONECT O9 1 P8 CONECT O10 2 P8 HO10 CONECT O12 2 P8 HO12 CONECT O14 2 C7 HO14 CONECT C16 4 C7 C19 H161 H162 CONECT C19 4 C16 N22 H191 H192 CONECT N22 3 C19 C23 C39 CONECT C23 4 N22 C26 H231 H232 CONECT C26 4 C23 C29 H261 H262 CONECT C29 4 C26 C32 H291 H292 CONECT C32 4 C29 C35 H321 H322 CONECT C35 4 C32 H351 H352 H353 CONECT C39 4 N22 H391 H392 H393 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET BFQ 42 HETSYN BFQ [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]- HETSYN 2 BFQ PHOSPHONIC ACID HETNAM BFQ IBANDRONATE FORMUL BFQ C9 H23 N1 O7 P2 RESIDUE BFS 33 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 N O CONECT CE1 4 CE2 C1' N HE1 CONECT CE2 4 CE1 HE21 HE22 HE23 CONECT C1' 3 CE1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' BR4 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 3 C CE1 HN CONECT O 1 C CONECT O2 2 C2 HO2 CONECT F5 1 C5 CONECT BR4 1 C4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HE1 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN 1 N CONECT HO2 1 O2 END HET BFS 33 HETNAM BFS N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE FORMUL BFS C15 H13 Br1 F1 N1 O2 RESIDUE BFT 56 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N3 3 C2 C4 C7A CONECT C2 3 N3 O5 H2 CONECT S1 2 C5 CB1 CONECT C5 4 S1 C4 C6 H5 CONECT C4 4 N3 C5 CM4 H4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 P1 CONECT N1A 2 C2A C6A CONECT C2A 3 CM2 N1A N3A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A H4A1 H4A2 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A CONECT C7A 4 N3 C5A H7A1 H7A2 CONECT P1 4 O7 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 C2 CONECT CB1 3 S1 OB1 CB2 CONECT OB1 1 CB1 CONECT CB2 3 CB1 CB3 CB7 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB7 HB6 CONECT CB7 3 CB2 CB6 HB7 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4A1 1 N4A CONECT H4A2 1 N4A CONECT H6A 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB7 1 CB7 END HET BFT 56 HETSYN BFT BENFOTIAMINE HETNAM BFT S-BENZOYLTHIAMINE O-MONOPHOSPHATE FORMUL BFT C19 H25 N4 O6 P1 S1 RESIDUE BFU 43 CONECT BR 1 C2 CONECT C2 3 BR C3 C7 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 C14 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C12 C13 C15 H14 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 F C18 CONECT F 1 C16 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C15 C20 O22 CONECT O22 2 C21 H22 CONECT C23 3 C20 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 O22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET BFU 43 HETSYN BFU MSC204 HETNAM BFU 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PRO HETNAM 2 BFU PIONYL-PHENYL)-CYCLOPROPYL]-UREA FORMUL BFU C18 H17 Br1 F1 N3 O3 RESIDUE BG3 24 CONECT C1 3 C2 O1 O5 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 S1 H5 CONECT C6 4 C3 H61 H62 H63 CONECT O1 1 C1 CONECT N1 3 C2 C5 HN1 CONECT S1 4 C5 O2 O3 O4 CONECT O2 1 S1 CONECT O3 1 S1 CONECT O4 2 S1 HO4 CONECT O5 2 C1 HO5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET BG3 24 HETNAM BG3 3-METHYL-5-SULFO-PYRROLIDINE-2-CARBOXYLIC ACID FORMUL BG3 C6 H11 N1 O5 S1 RESIDUE BG4 26 CONECT C1 3 C2 O1 O3 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 N2 H5 CONECT C6 4 C3 H61 H62 H63 CONECT N1 3 C2 C5 HN1 CONECT O1 2 C1 HO1 CONECT N2 3 C5 O2 C7 CONECT O2 2 N2 HO2 CONECT C7 4 N2 H71 H72 H73 CONECT O3 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET BG4 26 HETNAM BG4 5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2-CARBOXY HETNAM 2 BG4 LIC ACID FORMUL BG4 C7 H14 N2 O3 RESIDUE BG5 23 CONECT C1 3 C2 O1 O3 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 N2 H5 CONECT C6 4 C3 H61 H62 H63 CONECT N1 3 C2 C5 HN1 CONECT O1 2 C1 HO1 CONECT N2 3 C5 O2 HN2 CONECT O2 2 N2 HO2 CONECT O3 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HO2 1 O2 END HET BG5 23 HETNAM BG5 5-HYDROXYAMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID FORMUL BG5 C6 H12 N2 O3 RESIDUE BG6 29 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT C3 4 C2 C4 O3 HC3 CONECT O2 2 C2 HO2 CONECT C4 4 C3 C5 O4 HC4 CONECT O3 2 C3 HO3 CONECT C5 4 O5 C4 C6 HC5 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1O1 CONECT O2P 2 P H2O2 CONECT O3P 1 P CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO1 1 O1 CONECT HC3 1 C3 CONECT HO2 1 O2 CONECT HC4 1 C4 CONECT HO3 1 O3 CONECT HC5 1 C5 CONECT HO4 1 O4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H1O1 1 O1P CONECT H2O2 1 O2P END HET BG6 29 HETNAM BG6 BETA-D-GLUCOSE-6-PHOSPHATE FORMUL BG6 C6 H13 O9 P1 RESIDUE BGC 24 CONECT C2 4 C3 C1 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 HA CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C5 C1 CONECT O6 2 C6 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 C1 CONECT HA 1 O1 CONECT HB 1 O2 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H6 1 O6 END HET BGC 24 HETNAM BGC BETA-D-GLUCOSE FORMUL BGC C6 H12 O6 RESIDUE BGD 88 CONECT C1 3 O2 C17 N18 CONECT O2 1 C1 CONECT C3 4 C4 C17 H31 H32 CONECT C4 4 C3 C5 H41A H42A CONECT C5 3 C4 O6 O7 CONECT O6 1 C5 CONECT O7 2 C5 H7 CONECT C8 3 O9 C10 N16 CONECT O9 1 C8 CONECT C10 3 C8 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C13 C14 H15 CONECT N16 3 C8 C17 H16 CONECT C17 4 C1 C3 N16 H17 CONECT N18 3 C1 C19 H18 CONECT C19 4 N18 C20 C22 H19 CONECT C20 3 C19 O21 N36 CONECT O21 1 C20 CONECT C22 4 C19 C23 H221 H222 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C28 H25 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C25 C27 C29 CONECT C29 4 C28 F30 F31 P32 CONECT F30 1 C29 CONECT F31 1 C29 CONECT P32 4 C29 O33 O34 O35 CONECT O33 1 P32 CONECT O34 2 P32 H34 CONECT O35 2 P32 H35 CONECT N36 3 C20 C37 H36 CONECT C37 4 N36 C38 C52 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 C42 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C44 H41 CONECT C42 3 C39 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C41 C43 C45 CONECT C45 4 C44 F46 F47 P48 CONECT F46 1 C45 CONECT F47 1 C45 CONECT P48 4 C45 O49 O50 O51 CONECT O49 1 P48 CONECT O50 2 P48 H50 CONECT O51 2 P48 H51 CONECT C52 3 C37 O53 N54 CONECT O53 1 C52 CONECT N54 3 C52 H541 H542 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H42A 1 C4 CONECT H7 1 O7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H17 1 C17 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H34 1 O34 CONECT H35 1 O35 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H50 1 O50 CONECT H51 1 O51 CONECT H541 1 N54 CONECT H542 1 N54 END HET BGD 88 HETSYN BGD 4-BENZOYLAMINO-4-{1-{1-CARBAMOYL-2-[4-(DIFLUORO-PHOSPHO HETSYN 2 BGD NO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-2-[4-(DIFLUORO-PHOSP HETSYN 3 BGD HONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-BUTYRIC ACID HETNAM BGD N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PH HETNAM 2 BGD ENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-PHENYLALAN HETNAM 3 BGD INEAMIDE FORMUL BGD C32 H34 F4 N4 O12 P2 RESIDUE BGF 41 CONECT CA 3 CB O1 C1 CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 CB' O1 C1' CONECT O1 2 CA CA' CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 HN11 HN12 CONECT N2 3 C7 HN21 HN22 CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' N1' N2' CONECT N1' 3 C7' H1'1 H1'2 CONECT N2' 3 C7' H2'1 H2'2 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' END HET BGF 41 HETNAM BGF 2,5-BIS(4-GUANYLPHENYL)FURAN FORMUL BGF C18 H18 N4 O1 2+ RESIDUE BGG 19 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O12 H71 H72 CONECT O12 2 C7 C14 CONECT C14 3 O12 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H16 1 O16 END HET BGG 19 HETNAM BGG CARBONIC ACID MONOBENZYL ESTER FORMUL BGG C8 H8 O3 RESIDUE BGL 48 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C1' CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 O2 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET BGL 48 HETNAM BGL B-2-OCTYLGLUCOSIDE FORMUL BGL C14 H28 O6 RESIDUE BGM 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 BR CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT BR 1 C8 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET BGM 37 HETNAM BGM 8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL BGM C10 H13 Br1 N5 O7 P1 RESIDUE BGN 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET BGN 36 HETSYN BGN N-BUTANOYL-GLUCOSAMINE HETNAM BGN N-BUTANOYL-2-AMINO-2-DEOXY-GLUCOPYRANOSIDE FORMUL BGN C10 H19 N1 O6 RESIDUE BGP 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET BGP 29 HETNAM BGP BETA-GALACTOSE-6-PHOSPHATE FORMUL BGP C6 H13 O9 P1 RESIDUE BGS 32 CONECT C2' 4 S1 CS H2'1 H2'2 CONECT O2' 1 S1 CONECT C5 4 C6 C4 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C2 4 C1 O2 C3 H2 CONECT C4 4 C5 C3 O4 H4 CONECT C1 4 C2 S1 O5 H1 CONECT S1 4 C2' O2' C1 O1' CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 C1 CONECT O6 2 C6 HO6 CONECT CS 4 C2' HS1 HS2 HS3 CONECT O1' 1 S1 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET BGS 32 HETNAM BGS BETA-D-GLUCOPYRANOSYLSULFONYLETHANE FORMUL BGS C8 H16 O7 S1 RESIDUE BGT 32 CONECT CB 4 CG CA HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT CT 4 C1 C2 C3 OXT CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 CT C CONECT N 3 CA HN1 HN2 CONECT CA 4 CB C N HA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA END HET BGT 32 HETSYN BGT GLUTAMINE T-BUTYL ESTER HETNAM BGT TERT-BUTYL D-ALPHA-GLUTAMINATE FORMUL BGT C9 H18 N2 O3 RESIDUE BGX 18 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N1 HC2 CONECT C3 4 C2 C4 C6 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 N1 HC5 CONECT C6 4 C3 HC61 HC62 HC63 CONECT O1 1 C1 CONECT N1 3 C2 C5 HN1 CONECT O2 2 C1 HO2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HN1 1 N1 CONECT HO2 1 O2 END HET BGX 18 HETNAM BGX 4-METHYL-PYRROLINE-5-CARBOXYLIC ACID FORMUL BGX C6 H9 N1 O2 RESIDUE BH0 73 CONECT C1 4 C2 C9 N3 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H44 CONECT C5 3 C4 C6 H55 CONECT C6 3 C5 C7 H66 CONECT C7 3 C6 C8 H77 CONECT C8 3 C3 C7 H88 CONECT C9 4 C1 O1 C10 H99 CONECT O1 2 C9 HO3 CONECT C10 4 C9 N1 H101 H102 CONECT N1 3 C10 S1 N2 CONECT S1 4 N1 O2 C12 O8 CONECT O2 1 S1 CONECT N2 3 N1 C11 C15 CONECT N3 3 C1 C11 C14 CONECT C11 3 N2 N3 O3 CONECT O3 1 C11 CONECT C14 4 N3 C22 H141 H142 CONECT C15 4 N2 C28 H151 H152 CONECT C12 3 S1 C31 C32 CONECT C17 3 C18 C22 H117 CONECT C18 3 C17 C19 H118 CONECT C19 3 C18 C20 O4 CONECT C20 3 C19 C21 H220 CONECT C21 3 C20 C22 H221 CONECT C22 3 C14 C17 C21 CONECT C23 3 C24 C28 H223 CONECT C24 3 C23 C25 H224 CONECT C25 3 C24 C26 O5 CONECT C26 3 C25 C27 H226 CONECT C27 3 C26 C28 H227 CONECT C28 3 C15 C23 C27 CONECT O4 2 C19 HO2 CONECT O5 2 C25 HO1 CONECT C31 3 C12 C33 H331 CONECT C32 3 C12 C34 H332 CONECT O8 1 S1 CONECT C33 3 C31 C13 C16 CONECT C34 3 C32 C13 H334 CONECT C13 3 C33 C34 H113 CONECT C16 2 C33 N4 CONECT N4 1 C16 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H44 1 C4 CONECT H55 1 C5 CONECT H66 1 C6 CONECT H77 1 C7 CONECT H88 1 C8 CONECT H99 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H117 1 C17 CONECT H118 1 C18 CONECT H220 1 C20 CONECT H221 1 C21 CONECT H223 1 C23 CONECT H224 1 C24 CONECT H226 1 C26 CONECT H227 1 C27 CONECT H331 1 C31 CONECT H332 1 C32 CONECT H334 1 C34 CONECT H113 1 C13 CONECT HO1 1 O5 CONECT HO2 1 O4 CONECT HO3 1 O1 END HET BH0 73 HETNAM BH0 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO HETNAM 2 BH0 -[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE FORMUL BH0 C32 H30 N4 O6 S1 RESIDUE BH1 143 CONECT O1D 1 CGD CONECT CGD 3 O1D O2D CBD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT CBD 4 CGD CHA CAD HBD CONECT CHA 3 CBD C4D C1A CONECT C4D 3 CHA C3D ND CONECT C3D 3 C4D CAD C2D CONECT CAD 3 CBD C3D OBD CONECT OBD 1 CAD CONECT C2D 3 C3D CMD C1D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C1D 3 C2D ND CHD CONECT ND 3 C4D C1D HD CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C NC CONECT C3C 4 C4C CAC C2C H3C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT C2C 4 C3C CMC C1C H2C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C1C 3 C2C NC CHC CONECT NC 3 C4C C1C HC CONECT CHC 3 C1C C4B HHC CONECT C4B 3 CHC C3B NB CONECT C3B 3 C4B CAB C2B CONECT CAB 3 C3B CBB OBB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT OBB 1 CAB CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C1B 3 C2B NB CHB CONECT NB 3 C4B C1B HB CONECT CHB 3 C1B C4A HHB CONECT C4A 3 CHB C3A NA CONECT C3A 4 C4A CMA C2A H3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C2A 4 C3A C1A CAA H2A CONECT C1A 3 CHA C2A NA CONECT NA 3 C4A C1A HA CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT C1 4 O2A C2 H1C1 H1C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT C5 4 C3 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT HBD 1 CBD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HD 1 ND CONECT HHD 1 CHD CONECT H3C 1 C3C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT H2C 1 C2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HC 1 NC CONECT HHC 1 CHC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HB 1 NB CONECT HHB 1 CHB CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H2A 1 C2A CONECT HA 1 NA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BH1 143 HETNAM BH1 BACTERIOPHEOPHYTIN FORMUL BH1 C55 H78 N4 O6 RESIDUE BH4 32 CONECT N1 2 C2 C10 CONECT C2 3 N1 N3 N11 CONECT N8 3 C7 C10 HN8 CONECT C7 4 N8 C6 H71 H72 CONECT C6 4 C7 N5 C13 H6 CONECT N5 3 C6 C9 HN5 CONECT C4 3 N3 C9 O12 CONECT N3 3 C2 C4 HN3 CONECT C10 3 N1 N8 C9 CONECT C9 3 N5 C4 C10 CONECT C17 4 C15 H171 H172 H173 CONECT O16 2 C15 H16 CONECT C15 4 C17 O16 C13 H15 CONECT N11 3 C2 H111 H112 CONECT O12 1 C4 CONECT C13 4 C6 C15 O14 H13 CONECT O14 2 C13 H14 CONECT HN8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HN5 1 N5 CONECT HN3 1 N3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H16 1 O16 CONECT H15 1 C15 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H13 1 C13 CONECT H14 1 O14 END HET BH4 32 HETNAM BH4 (6R,1'R,2'S)-5,6,7,8 TETRAHYDROBIOPTERIN FORMUL BH4 C9 H15 N5 O3 RESIDUE BH7 51 CONECT N1 3 C2 C5 HN1 CONECT C2 4 N1 C3 C6 H21A CONECT C3 4 C2 N4 C8 H31 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 O9 CONECT C6 4 C2 S7 H61 H62 CONECT S7 2 C6 C8 CONECT C8 4 C3 S7 C10 H81 CONECT O9 1 C5 CONECT C10 4 C8 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 C13 H14 H15 CONECT C13 4 C12 C14 H16 H17 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 H18 CONECT C17 4 N16 C18 H19 H20 CONECT C18 4 C17 C19 H21 H22 CONECT C19 4 C18 C20 H23 H24 CONECT C20 4 C19 C21 H25 H26 CONECT C21 4 C20 C22 H27 H28 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 H29 CONECT O24 1 C22 CONECT HN1 1 N1 CONECT H21A 1 C2 CONECT H31 1 C3 CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 N16 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 O23 END HET BH7 51 HETSYN BH7 6-[5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-PENTA HETSYN 2 BH7 NOYLAMINO]-HEXANOIC ACID HETNAM BH7 E-AMINO BIOTINYL CAPROIC ACID FORMUL BH7 C16 H27 N3 O4 S1 RESIDUE BHA 18 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O2 2 C2 HO2 CONECT N4 3 C4 HN41 HN42 CONECT HO2' 1 O2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET BHA 18 HETNAM BHA 2-HYDROXY-4-AMINOBENZOIC ACID FORMUL BHA C7 H7 N1 O3 RESIDUE BHB 39 CONECT N4 3 C6 HN41 HN42 CONECT C6 3 N4 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 N3 C41 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 O1 C41 CONECT O1 1 C7 CONECT C41 3 C3 C7 C5 CONECT C5 3 C6 C41 H5 CONECT C9 4 C2 S1 H91 H92 CONECT S1 2 C9 C16 CONECT C16 4 S1 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C20 C19 CONECT C20 4 N18 H201 H202 H203 CONECT C19 4 N18 H191 H192 H193 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET BHB 39 HETNAM BHB 2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-Q HETNAM 2 BHB UINAZOLIN-4-ONE FORMUL BHB C13 H19 N5 O1 S1 RESIDUE BHC 30 CONECT C1 3 CO1 C2 C6 CONECT CO1 3 C1 O11 O12 CONECT O11 1 CO1 CONECT O12 2 CO1 H12 CONECT C2 3 C1 CO2 C3 CONECT CO2 3 C2 O21 O22 CONECT O21 1 CO2 CONECT O22 2 CO2 H22 CONECT C3 3 C2 CO3 C4 CONECT CO3 3 C3 O31 O32 CONECT O31 1 CO3 CONECT O32 2 CO3 H32 CONECT C4 3 C3 CO4 C5 CONECT CO4 3 C4 O41 O42 CONECT O41 1 CO4 CONECT O42 2 CO4 H42 CONECT C5 3 C4 CO5 C6 CONECT CO5 3 C5 O51 O52 CONECT O51 1 CO5 CONECT O52 2 CO5 H52 CONECT C6 3 C1 C5 CO6 CONECT CO6 3 C6 O61 O62 CONECT O61 1 CO6 CONECT O62 2 CO6 H62 CONECT H12 1 O12 CONECT H22 1 O22 CONECT H32 1 O32 CONECT H42 1 O42 CONECT H52 1 O52 CONECT H62 1 O62 END HET BHC 30 HETNAM BHC BENZENE HEXACARBOXYLIC ACID FORMUL BHC C12 H6 O12 RESIDUE BHD 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET BHD 17 HETNAM BHD BETA-HYDROXYASPARTIC ACID FORMUL BHD C4 H7 N1 O5 RESIDUE BHF 33 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 O2 C10 CONECT O2 1 C9 CONECT C10 3 C9 C11 C19 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C19 CONECT C19 3 C10 C18 O1 CONECT O1 2 C19 C7 CONECT C7 3 C8 O1 C1 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET BHF 33 HETSYN BHF 7,8-BENZOFLAVONE; ALPHA-NAPHTHOFLAVONE HETNAM BHF 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE FORMUL BHF C19 H12 O2 RESIDUE BHG 42 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET BHG 42 HETNAM BHG 2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL FORMUL BHG C12 H24 O6 RESIDUE BHH 22 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 NE H11 H12 CONECT NE 3 C1 CZ HE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH HH11 CONECT NH2 2 CZ HH21 CONECT OH 2 NH1 HH1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HE1 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH1 1 OH END HET BHH 22 HETNAM BHH N-BUTYL-N'-HYDROXYGUANIDINE FORMUL BHH C5 H13 N3 O1 RESIDUE BHI 29 CONECT O1 2 C14 HO1 CONECT O2 2 P5 HO2 CONECT O3 1 P5 CONECT O4 2 P5 HO4 CONECT P5 4 O2 O3 O4 O6 CONECT O6 2 P5 P9 CONECT O7 2 P9 HO7 CONECT O8 1 P9 CONECT P9 4 O6 O7 O8 O15 CONECT C10 4 C14 BR H101 H102 CONECT C11 4 C14 H111 H112 H113 CONECT C12 4 C13 O15 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 O1 C10 C11 C13 CONECT O15 2 P9 C12 CONECT BR 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET BHI 29 HETNAM BHI 4-BROMO-3-HYDROXY-3-METHYL BUTYL DIPHOSPHATE FORMUL BHI C5 H13 Br1 O8 P2 RESIDUE BHL 21 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 HO7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO7 1 O7 END HET BHL 21 HETSYN BHL 6-BROMOHEXANOL HETNAM BHL 6-BROMOHEXAN-1-OL FORMUL BHL C6 H13 Br1 O1 RESIDUE BHM 31 CONECT BRAI 1 C13 CONECT C13 4 BRAI C11 H131 H132 CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 3 C11 O10 N09 CONECT O10 1 C10 CONECT N09 3 C10 C06 H09 CONECT C06 3 N09 C05 C01 CONECT C05 3 C06 C04 H05 CONECT C01 3 C06 C02 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 N08 C04 CONECT N08 3 C03 O02 O01 CONECT O02 1 N08 CONECT O01 1 N08 CONECT C04 3 C05 C03 C07 CONECT C07 4 C04 F01 F02 F03 CONECT F01 1 C07 CONECT F02 1 C07 CONECT F03 1 C07 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H09 1 N09 CONECT H05 1 C05 CONECT H01 1 C01 CONECT H02 1 C02 END HET BHM 31 HETNAM BHM (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROM HETNAM 2 BHM ETHYL)PHENYL]PROPANAMIDE FORMUL BHM C11 H10 Br1 F3 N2 O4 RESIDUE BHO 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 O1 N CONECT O1 1 C CONECT N 3 C O2 HN CONECT O2 2 N HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT HO2 1 O2 END HET BHO 17 HETNAM BHO BENZHYDROXAMIC ACID FORMUL BHO C7 H7 N1 O2 RESIDUE BHP 73 CONECT C9 4 C8 C10 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C13 3 O1 C12 N CONECT O1 1 C13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 H101 H102 CONECT N 3 C13 C14 H CONECT C14 4 N C15 C29 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 O2 CONECT O2 2 C19 C22 CONECT C29 4 C14 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O3 O4T CONECT O3 1 C31 CONECT O4T 2 C31 HXT CONECT C22 4 O2 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C28 3 C23 C27 H28 CONECT C25 3 C24 C26 H25 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H 1 N CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HXT 1 O4T CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H26 1 C26 END HET BHP 73 HETNAM BHP (S)-5-(4-BENZYLOXY-PHENYL)-4-(7-PHENYL-HEPTANOYLAMINO)- HETNAM 2 BHP PENTANOIC ACID FORMUL BHP C31 H37 N1 O4 RESIDUE BHQ 38 CONECT O1 2 C1 HO1 CONECT O2 2 C4 HO2 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 O2 C3 C5 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 C8 C9 C10 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C7 H101 H102 H103 CONECT C11 4 C5 C12 C13 C14 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET BHQ 38 HETSYN BHQ 2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE HETNAM BHQ 2,5-DITERT-BUTYLBENZENE-1,4-DIOL FORMUL BHQ C14 H22 O2 RESIDUE BHS 32 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 3 C4A C6 HN5 CONECT C6 4 N5 C7 C1' H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C8A C7 HN8 CONECT C1' 4 C6 O1' C2' H1' CONECT O1' 2 C1' HO1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H1' 1 C1' CONECT HO1 1 O1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET BHS 32 HETNAM BHS 6S-5,6,7,8-TETRAHYDROBIOPTERIN FORMUL BHS C9 H15 N5 O3 RESIDUE BHY 56 CONECT N1 3 S2 C15 HN1 CONECT C2 3 C1 C3 H2 CONECT N2 3 S1 C18 HN2 CONECT C4 3 C3 C5 C10 CONECT O4 1 S2 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 C13 CONECT C1 3 C2 C6 C14 CONECT O1 1 S1 CONECT S1 4 N2 O1 O2 C19 CONECT O2 1 S1 CONECT S2 4 N1 O4 O3 C20 CONECT C3 3 C2 C4 H3 CONECT O3 1 S2 CONECT C5 3 C4 C6 H5 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C7 C17 C18 H13 CONECT C14 4 C1 C15 C16 H14 CONECT C15 4 N1 C14 H15 H15A CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C13 H17 H17A H17B CONECT C18 4 N2 C13 H18 H18A CONECT C19 4 S1 H19 H19A H19B CONECT C20 4 S2 H20 H20A H20B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET BHY 56 HETSYN BHY (R,R)-N,N-(2,2'-(biphenyl-4-4'-diyl)bis(propane-2,1-diy HETSYN 2 BHY l))dimethanesulfonamide HETNAM BHY N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethan HETNAM 2 BHY esulfonamide FORMUL BHY C20 H28 N2 O4 S2 RESIDUE BI1 55 CONECT CBD 4 NBC HBD1 HBD2 HBD3 CONECT NBC 3 CBD CBE CBB CONECT CBE 4 NBC HBE1 HBE2 HBE3 CONECT CBB 4 NBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAY HBA1 HBA2 CONECT CAY 4 CBA NAH HAY1 HAY2 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CAN CAL HAO CONECT CAL 3 CAK NAO HAL CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBE3 1 CBE CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAO 1 NAO CONECT HAL 1 CAL END HET BI1 55 HETSYN BI1 RBT205 INHIBITOR HETNAM BI1 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-IND HETNAM 2 BI1 OL-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL BI1 C25 H24 N4 O2 RESIDUE BI2 59 CONECT CBD 4 NBC HBD1 HBD2 HBD3 CONECT NBC 3 CBD CBG CBB CONECT CBG 4 NBC CBF HBG1 HBG2 CONECT CBF 4 CBG CBE HBF1 HBF2 CONECT CBE 4 CBF CBB HBE1 HBE2 CONECT CBB 4 NBC CBE CBA HBB CONECT CBA 4 CBB CAY HBA1 HBA2 CONECT CAY 4 CBA NAH HAY1 HAY2 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CAN CAL HAO CONECT CAL 3 CAK NAO HAL CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBB 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAO 1 NAO CONECT HAL 1 CAL END HET BI2 59 HETNAM BI2 3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ET HETNAM 2 BI2 HYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL BI2 C27 H26 N4 O2 RESIDUE BI3 49 CONECT NBC 3 CBB HBC1 HBC2 CONECT CBB 4 NBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAY HBA1 HBA2 CONECT CAY 4 CBA NAH HAY1 HAY2 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CAN CAL HAO CONECT CAL 3 CAK NAO HAL CONECT HBC1 1 NBC CONECT HBC2 1 NBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAO 1 NAO CONECT HAL 1 CAL END HET BI3 49 HETSYN BI3 INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINAS HETSYN 2 BI3 E-1 HETNAM BI3 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1 HETNAM 2 BI3 H-PYRROLE-2,5-DIONE FORMUL BI3 C23 H20 N4 O2 RESIDUE BI4 59 CONECT O32 1 C18 CONECT C18 3 O32 C17 N19 CONECT C17 3 C18 C16 C21 CONECT C16 3 C17 C15 C8 CONECT C15 3 C16 C14 C10 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C10 3 C15 C11 N9 CONECT C11 3 C12 C10 H11 CONECT N9 3 C10 C8 HN9 CONECT C8 3 C16 N9 H8 CONECT N19 3 C18 C20 H19 CONECT C20 3 N19 O33 C21 CONECT O33 1 C20 CONECT C21 3 C17 C20 C22 CONECT C22 3 C21 C7 C23 CONECT C7 3 C22 N6 H7 CONECT C23 3 C22 C5 C1 CONECT C5 3 C23 C4 N6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C23 C2 H1 CONECT N6 3 C7 C5 C24 CONECT C24 4 N6 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 N30 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C26 C29 C31 CONECT C31 4 N30 H311 H312 H313 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H19 1 N19 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET BI4 59 HETNAM BI4 3-(1H-INDOL-3-YL)-4-{1-[2-(1-METHYLPYRROLIDIN-2-YL)ETHY HETNAM 2 BI4 L]-1H-INDOL-3-YL}-1H-PYRROLE-2,5-DIONE FORMUL BI4 C27 H26 N4 O2 RESIDUE BI5 39 CONECT N1 2 C1 C5 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 4 C1 N2 H61 H62 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 C8 O2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O1 2 C11 C14 CONECT C14 3 O1 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O2 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET BI5 39 HETNAM BI5 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE FORMUL BI5 C19 H16 N2 O2 RESIDUE BI8 52 CONECT CB0 4 NAO HB01 HB02 HB03 CONECT NBC 3 CBB HBC1 HBC2 CONECT CBB 4 NBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAY HBA1 HBA2 CONECT CAY 4 CBA NAH HAY1 HAY2 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CB0 CAN CAL CONECT CAL 3 CAK NAO HAL CONECT HB01 1 CB0 CONECT HB02 1 CB0 CONECT HB03 1 CB0 CONECT HBC1 1 NBC CONECT HBC2 1 NBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAL 1 CAL END HET BI8 52 HETNAM BI8 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H-INDO HETNAM 2 BI8 L-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL BI8 C24 H22 N4 O2 RESIDUE BIA 51 CONECT N2 3 C21 C25 C31 CONECT C3 3 C7 C11 H3 CONECT C4 3 C10 C31 H4 CONECT O5 2 C32 H5 CONECT C6 3 O8 C11 C22 CONECT C7 3 C3 O9 C32 CONECT O8 1 C6 CONECT O9 2 C7 H9 CONECT C10 3 C4 C37 H10 CONECT C11 3 C3 C6 C19 CONECT C12 4 N23 C25 H121 H122 CONECT N14 3 O17 O18 C28 CONECT C16 4 C21 N23 H161 H162 CONECT O17 1 N14 CONECT O18 1 N14 CONECT C19 3 C11 C28 H19 CONECT C21 4 N2 C16 H211 H212 CONECT C22 4 C6 C27 H221 H222 CONECT N23 3 C12 C16 C27 CONECT C24 3 C26 C33 C37 CONECT C25 4 N2 C12 H251 H252 CONECT C26 3 C24 C31 H26 CONECT C27 4 C22 N23 H271 H272 CONECT C28 3 N14 C19 C32 CONECT C31 3 N2 C4 C26 CONECT C32 3 O5 C7 C28 CONECT C33 4 C24 F37 F38 F39 CONECT F37 1 C33 CONECT F38 1 C33 CONECT F39 1 C33 CONECT C37 3 C10 C24 H37 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 O5 CONECT H9 1 O9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H37 1 C37 END HET BIA 51 HETSYN BIA BIA 3-335 HETNAM BIA 1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHY HETNAM 2 BIA L) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE FORMUL BIA C20 H20 F3 N3 O5 RESIDUE BIB 15 CONECT O7 1 C5 CONECT C5 3 O7 O6 C3 CONECT O6 1 C5 CONECT C3 4 C5 C2 C4 H3 CONECT C2 4 C3 H21 H22 H23 CONECT C4 4 C3 N1 H41 H42 CONECT N1 3 C4 HN11 HN12 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET BIB 15 HETNAM BIB BETA-AMINO ISOBUTYRATE FORMUL BIB C4 H8 N1 O2 1- RESIDUE BIC 39 CONECT C1 4 C2 N2 C8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT C4 4 C5 N1 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 N3 C9 CONECT C7 3 C6 N2 O1 CONECT N1 3 C3 C4 N2 CONECT N2 3 C1 C7 N1 CONECT O1 1 C7 CONECT C8 3 C1 O2 H8 CONECT O2 1 C8 CONECT N3 3 C6 HN31 HN32 CONECT C9 4 C6 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H8 1 C8 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET BIC 39 HETNAM BIC 3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZAN HETNAM 2 BIC ONAN-2-ONE FORMUL BIC C15 H19 N3 O2 RESIDUE BID 118 CONECT O5 1 C18 CONECT C18 3 O5 C16 N2 CONECT C16 4 C18 C17 C15 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C15 4 C16 O4 C14 H15 CONECT O4 2 C15 HO4 CONECT C14 4 C15 N1 H141 H142 CONECT N1 3 C14 C13 HN1 CONECT C13 3 N1 O3 C12 CONECT O3 1 C13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 O2 H11 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT O2 2 C11 C6 CONECT C6 4 C7 O2 C5 H6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 O1 C3 CONECT O1 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 4 C2 H11A H12 H13 CONECT N2 3 C18 C19 HN2 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 O6 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 O6 C28 O7 CONECT O6 2 C22 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 O7 C32 H31 CONECT O7 2 C27 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 3 C34 C37 H36 CONECT C37 3 C36 C38 C39 CONECT C38 4 C37 H381 H382 H383 CONECT C39 4 C37 C40 O8 H39 CONECT C40 4 C39 H401 H402 H403 CONECT O8 2 C39 HO8 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN1 1 N1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN2 1 N2 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HO8 1 O8 END HET BID 118 HETSYN BID (2S,3R)-3-HYDROXY-N-(3-{(2R,3S,6S,8S)-8-[(3S,4E,6S)-6-H HETSYN 2 BID YDROXY-3,5-DIMETHYLHEPT-4-EN-1-YL]-3-METHYL-1,7-DIOXASP HETSYN 3 BID IRO[5.5]UNDEC-2-YL}PROPYL)-2-METHYL-4-[({(2S,3S,6R)-3-M HETSYN 4 BID ETHYL-6-[(3E)-2-OXOPENT-3-EN-1-YL]TETRAHYDRO-2H-PYRAN-2 HETSYN 5 BID -YL}ACETYL)AMINO]BUTANAMIDE HETNAM BID BISTRAMIDE A FORMUL BID C40 H68 N2 O8 RESIDUE BIE 28 CONECT O5 1 C7 CONECT C7 3 O5 C4 C8 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 N1 C2 CONECT N1 3 C3 O4 O3 CONECT O4 1 N1 CONECT O3 1 N1 CONECT C2 3 C3 O2 C1 CONECT O2 2 C2 H2 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 H1 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 O2 CONECT H1 1 O1 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 END HET BIE 28 HETSYN BIE BIA 3-335 HETNAM BIE (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE FORMUL BIE C13 H9 N1 O5 RESIDUE BIF 33 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 C12 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT C8 3 C9 C13 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 CZ C11 C13 CONECT C13 3 C8 C12 H13 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 END HET BIF 33 HETSYN BIF BIPHENYLALANINE HETNAM BIF (R)-2-AMINO-3-(4-PHENYLCYCLOHEXYL)PROPANOIC ACID FORMUL BIF C15 H15 N1 O2 RESIDUE BIH 26 CONECT O31 1 S3 CONECT S3 4 O31 O32 O3 C2 CONECT O32 1 S3 CONECT O3 2 S3 HO3 CONECT C2 3 S3 C1 C4 CONECT C1 3 C2 C H1 CONECT C 3 C1 C8A H CONECT C8A 3 C C5 C4A CONECT C5 3 C8A C7 H5 CONECT C4A 3 C8A C4 C9 CONECT C4 3 C2 C4A H4 CONECT C9 3 C4A C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C5 C8 S6 CONECT S6 4 C7 O6 O61 O1 CONECT O6 2 S6 HO6 CONECT O61 1 S6 CONECT O1 1 S6 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H 1 C CONECT H5 1 C5 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO6 1 O6 END HET BIH 26 HETSYN BIH 2,6-NAPHTHALENEDISULFONIC ACID; 2,6-NAPHTHALENEDISULPHO HETSYN 2 BIH NIC ACID HETNAM BIH NAPHTHALENE-2,6-DISULFONIC ACID FORMUL BIH C10 H8 O6 S2 RESIDUE BIK 23 CONECT O6 2 C6 HO6 CONECT C6 3 O6 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C4A C1 CONECT C4A 3 C8A C5 C4 CONECT C5 3 C6 C4A H5 CONECT C4 3 C4A C3 H4 CONECT C1 3 C8A C2 H1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C4 C2 C31 CONECT C31 3 C3 O32 O31 CONECT O32 2 C31 H32 CONECT O31 1 C31 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H32 1 O32 END HET BIK 23 HETSYN BIK 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID HETNAM BIK 3,7-DIHYDROXY-2-NAPHTHOIC ACID FORMUL BIK C11 H8 O4 RESIDUE BIN 49 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C11 C18 CONECT C9 3 C12 C14 N10 CONECT C11 3 C8 C15 N10 CONECT C12 3 C7 C9 C13 CONECT C13 3 C12 O3A O3B CONECT C14 3 C9 O4A O4B CONECT C15 4 C11 H151 H152 H153 CONECT C16 4 C17 H161 H162 H163 CONECT C17 4 C16 N10 H171 H172 CONECT C18 3 C8 O8A O8 CONECT C19 4 C20 C21 O8 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT N10 3 C9 C11 C17 CONECT O3A 1 C13 CONECT O3B 2 C13 HOB3 CONECT O4A 1 C14 CONECT O4B 2 C14 HOB4 CONECT O8A 1 C18 CONECT O8 2 C18 C19 CONECT CL2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HOB3 1 O3B CONECT HOB4 1 O4B END HET BIN 49 HETNAM BIN 2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-ETHYL-5-ISOPROPOXYC HETNAM 2 BIN ARBONYL-6-METHYL-PYRIDINIUM FORMUL BIN C20 H21 Cl1 N1 O6 1+ RESIDUE BIO 28 CONECT N1 2 C2 C8A CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N1 N2 N3 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N8 2 C8A C7 CONECT C7 3 N8 C6 H7 CONECT C6 3 C7 N5 C9 CONECT N5 2 C4A C6 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 H111 H112 H113 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET BIO 28 HETNAM BIO BIOPTERIN FORMUL BIO C9 H11 N5 O3 RESIDUE BIP 24 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 C H2 CONECT C3 4 C2 I H31 H32 CONECT I 1 C3 CONECT C 4 C2 C1' H1 H2A CONECT C1' 3 C C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C CONECT H2A 1 C CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET BIP 24 HETNAM BIP 2-BENZYL-3-IODOPROPANOIC ACID FORMUL BIP C10 H11 I1 O2 RESIDUE BIQ 84 CONECT C1 3 C2 C48 H1 CONECT C2 3 C1 C3 C45 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 3 O4 N6 O44 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 C41 H7 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 O15 CONECT N14 3 C13 H141 H142 CONECT O15 1 C13 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C20 C26 H19 CONECT C20 3 C19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C19 C27 H261 H262 CONECT C27 3 C26 C28 C43 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 O31 C42 CONECT O31 2 C30 C32 CONECT C32 3 O31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C41 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 N38 CONECT N38 3 C37 O39 O40 CONECT O39 1 N38 CONECT O40 1 N38 CONECT C41 4 C7 C34 H411 H412 CONECT C42 3 C30 C43 H42 CONECT C43 3 C27 C42 H43 CONECT O44 1 C5 CONECT C45 3 C2 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C1 C47 H48 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 END HET BIQ 84 HETNAM BIQ BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15- HETNAM 2 BIQ [(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2 HETNAM 3 BIQ .2.1~3,7~]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARB HETNAM 4 BIQ AMATE FORMUL BIQ C33 H36 N6 O9 RESIDUE BIR 56 CONECT C3 4 C2 H31 H32 H33 CONECT C2 4 C3 N1 P4 H2 CONECT N1 3 C2 HN11 HN12 CONECT P4 4 C2 O6 O5 C7 CONECT O6 1 P4 CONECT O5 2 P4 HO5 CONECT C7 4 P4 C8 H71 H72 CONECT C8 4 C7 C10 C9 H8 CONECT C10 3 C8 O23 N24 CONECT O23 1 C10 CONECT N24 3 C10 C25 H24 CONECT C25 4 N24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 3 C25 O28 O29 CONECT O28 2 C27 H28 CONECT O29 1 C27 CONECT C9 4 C8 C11 H91 H92 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO5 1 O5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H28 1 O28 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET BIR 56 HETNAM BIR N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-BIPHEN HETNAM 2 BIR YL-4-YLMETHYL)PROPANOYL]ALANINE FORMUL BIR C21 H27 N2 O5 P1 RESIDUE BIS 61 CONECT PB 4 O2B O3B O3A C11 CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C11 4 PB F11 F12 C12 CONECT F11 1 C11 CONECT F12 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 F51 F52 PN CONECT F51 1 C15 CONECT F52 1 C15 CONECT PN 4 C15 ON1 ON2 ON3 CONECT ON1 2 PN HO1 CONECT ON2 2 PN HO2 CONECT ON3 1 PN CONECT HO2B 1 O2B CONECT HO1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO1 1 ON1 CONECT HO2 1 ON2 END HET BIS 61 HETNAM BIS 1,1,5,5-TETRAFLUOROPHOSPHOPENTYLPHOSPHONIC ACID ADENYLA HETNAM 2 BIS TE ESTER FORMUL BIS C15 H22 F4 N5 O12 P3 RESIDUE BIT 38 CONECT O2 1 C4 CONECT C4 3 O2 C5 C3 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C18 C8 CONECT C18 4 C7 H181 H182 H183 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C3 4 C4 C11 O1 C2 CONECT C11 3 C3 N2 N1 CONECT N2 2 C10 C11 CONECT O1 2 C3 HO1 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C11 C1 C12 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET BIT 38 HETSYN BIT (S)-BLEBBISTATIN, (3AS)-3A-HYDROXY-6-METHYL-1-PHENYL-3, HETSYN 2 BIT 3A-DIHYDRO-1H-PYRROLO[2,3-B]QUINOLIN-4(2H)-ONE HETNAM BIT (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B] HETNAM 2 BIT -7-METHYLQUINOLIN-4-ONE FORMUL BIT C18 H16 N2 O2 RESIDUE BIV 90 CONECT O2 2 C3 HO2 CONECT O3 2 C25 HO3 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 O3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT C21 4 C20 C28 H211 H212 CONECT C28 4 C21 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 O4 C32 C33 CONECT O4 2 C30 HO4 CONECT C32 4 C30 H321 H322 H323 CONECT C33 4 C30 H331 H332 H333 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HO4 1 O4 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET BIV 90 HETSYN BIV GEMINI HETNAM BIV 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL HETNAM 2 BIV , 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E) FORMUL BIV C32 H54 O4 RESIDUE BIZ 94 CONECT C 3 O N1 N1' CONECT O 1 C CONECT N1 3 C C2 HN1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 N8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 C10 C11 CONECT C10 3 C4 C9 H10 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 C17 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 C16 C18 H15 CONECT C16 3 C15 C17 C23 CONECT C17 3 N13 C16 C19 CONECT C18 4 C15 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 O21 C22 CONECT O21 2 C20 HO2 CONECT C22 3 C20 C23 N27 CONECT C23 3 C16 C22 C24 CONECT C24 3 C23 C25 C26 CONECT C25 3 C24 N27 H25 CONECT C26 4 C24 H261 H262 H263 CONECT N27 3 C22 C25 HN7 CONECT N1' 3 C C2' HN1' CONECT C2' 3 N1' C3' C7' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' CA' CONECT C5' 3 C4' C6' N8' CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C2' C6' H7' CONECT N8' 3 C5' C9' HN8' CONECT C9' 3 N8' CA' CB' CONECT CA' 3 C4' C9' H10' CONECT CB' 3 C9' OC' ND' CONECT OC' 1 CB' CONECT ND' 3 CB' CE' CH' CONECT CE' 4 ND' CF' H4'1 H4'2 CONECT CF' 4 CE' CG' CI' H15' CONECT CG' 3 CF' CH' CN' CONECT CH' 3 ND' CG' CJ' CONECT CI' 4 CF' H8'1 H8'2 H8'3 CONECT CJ' 3 CH' CK' H19' CONECT CK' 3 CJ' OL' CM' CONECT OL' 2 CK' HO2' CONECT CM' 3 CK' CN' NR' CONECT CN' 3 CG' CM' CO' CONECT CO' 3 CN' CP' CQ' CONECT CP' 3 CO' NR' H25' CONECT CQ' 4 CO' H6'1 H6'2 H6'3 CONECT NR' 3 CM' CP' HN7' CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT HO2 1 O21 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN7 1 N27 CONECT HN1' 1 N1' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN8' 1 N8' CONECT H10' 1 CA' CONECT H4'1 1 CE' CONECT H4'2 1 CE' CONECT H15' 1 CF' CONECT H8'1 1 CI' CONECT H8'2 1 CI' CONECT H8'3 1 CI' CONECT H19' 1 CJ' CONECT HO2' 1 OL' CONECT H25' 1 CP' CONECT H6'1 1 CQ' CONECT H6'2 1 CQ' CONECT H6'3 1 CQ' CONECT HN7' 1 NR' END HET BIZ 94 HETNAM BIZ BIZELESIN FORMUL BIZ C43 H38 N8 O5 RESIDUE BJH 33 CONECT C2 4 C1 C5 H21 H22 CONECT C1 4 C2 N1 B H1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 C4 O2 CONECT C4 4 C3 H41 H42 H43 CONECT O2 1 C3 CONECT C11 3 O3 O4 C9 CONECT O3 2 C11 HO3 CONECT O4 1 C11 CONECT B 3 C1 OB1 OB2 CONECT OB1 2 B HOB1 CONECT C6 3 C5 C7 H6 CONECT C5 3 C2 C6 C10 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 O5 CONECT C8 3 C7 C9 H8 CONECT C9 3 C11 C10 C8 CONECT OB2 2 B HOB2 CONECT O5 2 C10 HO5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO3 1 O3 CONECT HOB1 1 OB1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HOB2 1 OB2 CONECT HO5 1 O5 END HET BJH 33 HETNAM BJH 1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BOR HETNAM 2 BJH ONIC ACID FORMUL BJH C11 H14 B1 N1 O6 RESIDUE BJI 32 CONECT C2 4 C1 C5 H21 H22 CONECT C1 4 C2 N1 B H1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 C4 O2 CONECT C4 4 C3 H41 H42 H43 CONECT O2 1 C3 CONECT C11 3 O3 O4 C9 CONECT O3 2 C11 HO3 CONECT O4 1 C11 CONECT B 3 C1 OB1 OB2 CONECT OB1 2 B HOB1 CONECT C6 3 C5 C7 H6 CONECT C5 3 C2 C6 C10 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 H10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C11 C10 C8 CONECT OB2 2 B HOB2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO3 1 O3 CONECT HOB1 1 OB1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H8 1 C8 CONECT HOB2 1 OB2 END HET BJI 32 HETNAM BJI 1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID FORMUL BJI C11 H14 B1 N1 O5 RESIDUE BJP 42 CONECT C2 4 C1 C5 H21 H22 CONECT C1 4 C2 B N1 H1 CONECT C11 3 O3 O4 C9 CONECT O3 2 C11 HO3 CONECT O4 1 C11 CONECT B 3 C1 OB1 OB2 CONECT OB1 2 B HOB1 CONECT C6 3 C5 C7 H6 CONECT C5 3 C2 C6 C10 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 H10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C11 C10 C8 CONECT OB2 2 B HOB2 CONECT C19 3 C20 C24 C25 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT C25 4 C19 C26 H251 H252 CONECT C26 3 C25 O6 N1 CONECT O6 1 C26 CONECT N1 3 C1 C26 HN1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT HOB1 1 OB1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H8 1 C8 CONECT HOB2 1 OB2 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN1 1 N1 END HET BJP 42 HETNAM BJP (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC HETNAM 2 BJP ACID FORMUL BJP C17 H18 B1 N1 O5 RESIDUE BL5 112 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 N16 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 H151 H152 CONECT N16 3 C10 C17 H16 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 C24 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C19 N25 H241 H242 CONECT N25 3 C24 N26 H25 CONECT N26 3 N25 C27 H26 CONECT C27 4 N26 C32 H271 H272 CONECT C32 4 C27 C31 C34 H32 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 H281 H282 H283 CONECT C34 3 C32 O33 N35 CONECT O33 1 C34 CONECT N35 3 C34 C41 H35 CONECT C41 4 N35 C40 C43 H41 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 N36 H371 H372 CONECT N36 3 C37 H361 H362 CONECT C43 3 C41 O42 N44 CONECT O42 1 C43 CONECT N44 3 C43 C45 H44 CONECT C45 3 N44 C46 C50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C45 C49 H50 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H32 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H35 1 N35 CONECT H41 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H44 1 N44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 END HET BL5 112 HETNAM BL5 2-{N'-[2-(5-AMINO-1-PHENYLCARBAMOYL-PENTYLCARBAMOYL)-HE HETNAM 2 BL5 XYL]-HYDRAZINOMETHYL}-HEXANOIC ACID(5-AMINO-1-PHENYLCAR HETNAM 3 BL5 BAMOYL-PENTYL)-AMIDE FORMUL BL5 C38 H62 N8 O4 RESIDUE BLA 77 CONECT CHA 3 C1A C4D HHA CONECT NA 3 C1A C4A HA CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 NA C3A CHB CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 3 C4A C1B HHB CONECT NB 3 C1B C4B HB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B OB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT OB 1 C4B CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 C1C C4C HC CONECT C1C 3 NC C2C OC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 NC C3C CHD CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT OC 1 C1C CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT CHD 3 C4C C1D HHD CONECT ND 2 C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HA 1 NA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HHB 1 CHB CONECT HB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET BLA 77 HETNAM BLA BILIVERDINE IX ALPHA FORMUL BLA C33 H34 N4 O6 RESIDUE BLB 183 CONECT NA 3 C1 HA2 HA1 CONECT C2 4 C1 C3 NB H2 CONECT C1 3 NA C2 O1 CONECT O1 1 C1 CONECT NC 3 C3 C6 HNC CONECT C3 4 C2 NC H3E H3X CONECT NB 3 C2 HB1 HB2 CONECT ND 3 C4 HD2 HD1 CONECT C5 4 C4 C6 H5E H5X CONECT C4 3 ND C5 O4 CONECT O4 1 C4 CONECT C8 3 C9 NE NF CONECT C9 3 C8 C10 CA CONECT C10 3 C9 NG C12 CONECT NG 2 C10 C7 CONECT C7 3 NG NE C6 CONECT NE 2 C8 C7 CONECT C6 4 NC C5 C7 H6 CONECT NF 3 C8 HF2 HF1 CONECT CA 4 C9 HAA HAB HAC CONECT C12 3 C10 O12 NH CONECT O12 1 C12 CONECT NH 3 C12 C13 HNH CONECT C13 4 NH C30 C14 H13 CONECT C30 3 C13 O30 NK CONECT O30 1 C30 CONECT C14 4 C13 C27 OH1 H14 CONECT C27 3 C14 NJ C28 CONECT OH1 2 C14 C63 CONECT NJ 2 C27 C29 CONECT C28 3 C27 NI H28 CONECT C29 3 NJ NI H29 CONECT NI 3 C28 C29 HNI CONECT NK 3 C30 C31 HNK CONECT C34 4 C36 C33 CC H34 CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT OH2 2 C33 HO2 CONECT C31 4 NK CB C33 H31 CONECT CB 4 C31 HBA HBB HBC CONECT C33 4 C34 OH2 C31 H33 CONECT CC 4 C34 HCB HCC HCA CONECT NL 3 C36 C37 HNL CONECT C37 4 NL C40 C38 H37 CONECT C40 3 C37 O40 NM CONECT O40 1 C40 CONECT C38 4 C37 OH3 CD H38 CONECT OH3 2 C38 HO3 CONECT CD 4 C38 HDB HDC HDA CONECT NM 3 C40 C41 HNM CONECT C42 4 C43 C41 H2E H2X CONECT C49 3 O49 C48 NP CONECT O49 1 C49 CONECT C43 3 C42 S43 NN CONECT C41 4 NM C42 H1E H1X CONECT S43 2 C43 C44 CONECT C44 3 S43 C45 H44 CONECT C45 3 C44 NN C46 CONECT NN 2 C43 C45 CONECT C47 3 C48 S46 H47 CONECT C48 3 C49 C47 NO CONECT NO 2 C48 C46 CONECT C46 3 C45 NO S46 CONECT S46 2 C47 C46 CONECT NP 3 C49 C50 HNP CONECT C50 4 NP C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 NR H531 H532 CONECT C54 3 NR NS NT CONECT NR 3 C53 C54 HNR CONECT NS 3 C54 HNS1 HNS2 CONECT NT 3 C54 HNT1 HNT2 CONECT O59 2 C59 HO59 CONECT O58 2 C58 HO58 CONECT C61 4 O61 C60 H611 H612 CONECT O61 2 C61 HO61 CONECT O56 2 C57 C64 CONECT C60 4 C61 O62 C59 H60 CONECT O62 2 C60 C63 CONECT C63 4 OH1 O62 C57 H63 CONECT C57 4 O56 C63 C58 H57 CONECT C58 4 O58 C57 C59 H58 CONECT C59 4 O59 C60 C58 H59 CONECT C69 4 C68 C64 O69 H69 CONECT C68 4 C69 C67 O68 H68 CONECT C67 4 C68 C65 O67 H67 CONECT C65 4 C67 O64 C66 H65 CONECT O64 2 C65 C64 CONECT C64 4 O56 C69 O64 H64 CONECT O68 2 C68 C70 CONECT O67 2 C67 HO67 CONECT O69 2 C69 HO69 CONECT NQ 3 C70 HNQ1 HNQ2 CONECT C70 3 O68 NQ O70 CONECT O70 1 C70 CONECT O66 2 C66 HO66 CONECT C66 4 C65 O66 H661 H662 CONECT HA2 1 NA CONECT HA1 1 NA CONECT H2 1 C2 CONECT HNC 1 NC CONECT H3E 1 C3 CONECT H3X 1 C3 CONECT HB1 1 NB CONECT HB2 1 NB CONECT HD2 1 ND CONECT HD1 1 ND CONECT H5E 1 C5 CONECT H5X 1 C5 CONECT H6 1 C6 CONECT HF2 1 NF CONECT HF1 1 NF CONECT HAA 1 CA CONECT HAB 1 CA CONECT HAC 1 CA CONECT HNH 1 NH CONECT H13 1 C13 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HNI 1 NI CONECT HNK 1 NK CONECT H34 1 C34 CONECT HO2 1 OH2 CONECT H31 1 C31 CONECT HBA 1 CB CONECT HBB 1 CB CONECT HBC 1 CB CONECT H33 1 C33 CONECT HCB 1 CC CONECT HCC 1 CC CONECT HCA 1 CC CONECT HNL 1 NL CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO3 1 OH3 CONECT HDB 1 CD CONECT HDC 1 CD CONECT HDA 1 CD CONECT HNM 1 NM CONECT H2E 1 C42 CONECT H2X 1 C42 CONECT H1E 1 C41 CONECT H1X 1 C41 CONECT H44 1 C44 CONECT H47 1 C47 CONECT HNP 1 NP CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HNR 1 NR CONECT HNS1 1 NS CONECT HNS2 1 NS CONECT HNT1 1 NT CONECT HNT2 1 NT CONECT HO59 1 O59 CONECT HO58 1 O58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H60 1 C60 CONECT H63 1 C63 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H69 1 C69 CONECT H68 1 C68 CONECT H67 1 C67 CONECT H65 1 C65 CONECT H64 1 C64 CONECT HO67 1 O67 CONECT HO69 1 O69 CONECT HNQ1 1 NQ CONECT HNQ2 1 NQ CONECT HO66 1 O66 CONECT H661 1 C66 CONECT H662 1 C66 END HET BLB 183 HETNAM BLB BLEOMYCIN B2 FORMUL BLB C55 H85 N20 O21 S2 1+ RESIDUE BLE 23 CONECT CA 4 CB N B HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N 3 CA H HN2 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N CONECT HN2 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 END HET BLE 23 HETNAM BLE LEUCINE BORONIC ACID FORMUL BLE C5 H14 B1 N1 O2 RESIDUE BLG 65 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT O1 2 C1 CB CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT O3 2 C3 HO3 CONECT O4 2 C4 S4 CONECT S4 4 O4 O41 O42 O43 CONECT O41 1 S4 CONECT O42 1 S4 CONECT O43 2 S4 HO43 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT CA 4 CB N C9 HA CONECT CB 4 O1 CA CG HB CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG N C10 HD CONECT N 4 CA CD HN1 HN2A CONECT C9 4 CA O9 H91 H92 CONECT O9 2 C9 HO9 CONECT C10 3 CD O10 N3 CONECT O10 1 C10 CONECT N3 3 C10 C11 HN3 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 S H121 H122 CONECT S 4 C12 OS1 OS2 OS3 CONECT OS1 1 S CONECT OS2 1 S CONECT OS3 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO3 1 O3 CONECT HO43 1 O43 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD 1 CD CONECT HN1 1 N CONECT HN2A 1 N CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HN3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HOS3 1 OS3 END HET BLG 65 HETSYN BLG BULGECIN A HETNAM BLG 4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDRO HETNAM 2 BLG XY-L-PROLINE-TAURINE FORMUL BLG C16 H30 N3 O14 S2 1+ RESIDUE BLI 66 CONECT N1 3 C1 C5 C01 CONECT C1 4 N1 C2 C06 H11 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 C4 S1 CONECT C4 4 N3 C5 H41 H42 CONECT C5 3 N1 C4 O11 CONECT O11 1 C5 CONECT C01 4 N1 C09 C03 H011 CONECT C09 3 C01 O09 N10 CONECT O09 1 C09 CONECT N10 3 C09 C1' H101 CONECT C03 4 C01 C06 H031 H032 CONECT C06 4 C1 C03 H061 H062 CONECT S1 4 N3 O2 C02 O1 CONECT O2 1 S1 CONECT C02 4 S1 C6B H021 H022 CONECT O1 1 S1 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' C4' H2'1 CONECT C3' 4 C2' C7' H3'1 H3'2 CONECT C7' 4 C3' N1' H7'1 H7'2 CONECT C4' 4 C2' C5' H4'1 H4'2 CONECT C5' 4 C4' N1' H5'1 H5'2 CONECT N1' 3 C7' C5' C6' CONECT C6' 3 N1' N2' N3' CONECT N2' 3 C6' HN21 HN22 CONECT N3' 2 C6' O3' CONECT O3' 2 N3' HO31 CONECT C6B 3 C02 C1B C5B CONECT C1B 3 C6B C2B H1A1 CONECT C2B 3 C1B C3B H2A1 CONECT C3B 3 C2B C4B H3A1 CONECT C4B 3 C3B C5B H4A1 CONECT C5B 3 C6B C4B H5A1 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H011 1 C01 CONECT H101 1 N10 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HO31 1 O3' CONECT H1A1 1 C1B CONECT H2A1 1 C2B CONECT H3A1 1 C3B CONECT H4A1 1 C4B CONECT H5A1 1 C5B END HET BLI 66 HETNAM BLI 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]P HETNAM 2 BLI YRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-P HETNAM 3 BLI IPERIDIN-4-YLMETHYL]-AMIDE FORMUL BLI C22 H32 N6 O5 S1 RESIDUE BLL 92 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 C22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT C22 4 C18 C23 H221 H222 CONECT C23 4 C01 C22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C46 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C45 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C41 C44 H45 CONECT C46 4 C39 O47 C48 H46 CONECT O47 2 C46 H47 CONECT C48 4 C41 C46 H481 H482 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 O47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BLL 92 HETNAM BLL (2R,3R,4R,5R)-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY- HETNAM 2 BLL 2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANE HETNAM 3 BLL DIAMIDE FORMUL BLL C40 H44 N2 O6 RESIDUE BLM 181 CONECT NA 3 C1 HA2 HA1 CONECT C2 4 C1 C3 NB H2 CONECT C1 3 NA C2 O1 CONECT O1 1 C1 CONECT NC 3 C3 C6 HNC CONECT C3 4 C2 NC H3E H3X CONECT NB 3 C2 HB1 HB2 CONECT ND 3 C4 HD2 HD1 CONECT C5 4 C4 C6 H5E H5X CONECT C4 3 ND C5 O4 CONECT O4 1 C4 CONECT C8 3 C9 NE NF CONECT C9 3 C8 C10 CA CONECT C10 3 C9 NG C12 CONECT NG 2 C10 C7 CONECT C7 3 NG NE C6 CONECT NE 2 C8 C7 CONECT C6 4 NC C5 C7 H6 CONECT NF 3 C8 HF2 HF1 CONECT CA 4 C9 HAA HAB HAC CONECT C12 3 C10 O12 NH CONECT O12 1 C12 CONECT NH 3 C12 C13 HNH CONECT C13 4 NH C30 C14 H13 CONECT C30 3 C13 O30 NK CONECT O30 1 C30 CONECT C14 4 C13 C27 OH1 H14 CONECT C27 3 C14 NJ C28 CONECT OH1 2 C14 C63 CONECT NJ 2 C27 C29 CONECT C28 3 C27 NI H28 CONECT C29 3 NJ NI H29 CONECT NI 3 C28 C29 HNI CONECT NK 3 C30 C31 HNK CONECT C34 4 C36 C33 CC H34 CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT OH2 2 C33 HO2 CONECT C31 4 NK CB C33 H31 CONECT CB 4 C31 HBA HBB HBC CONECT C33 4 C34 OH2 C31 H33 CONECT CC 4 C34 HCB HCC HCA CONECT NL 3 C36 C37 HNL CONECT C37 4 NL C40 C38 H37 CONECT C40 3 C37 O40 NM CONECT O40 1 C40 CONECT C38 4 C37 OH3 CD H38 CONECT OH3 2 C38 HO3 CONECT CD 4 C38 HDB HDC HDA CONECT NM 3 C40 C41 HNM CONECT C42 4 C43 C41 H2E H2X CONECT C49 3 O49 C48 NP CONECT O49 1 C49 CONECT C43 3 C42 S43 NN CONECT C41 4 NM C42 H1E H1X CONECT S43 2 C43 C44 CONECT C44 3 S43 C45 H44 CONECT C45 3 C44 NN C46 CONECT NN 2 C43 C45 CONECT C47 3 C48 S46 H47 CONECT C48 3 C49 C47 NO CONECT NO 2 C48 C46 CONECT C46 3 C45 NO S46 CONECT S46 2 C47 C46 CONECT NP 3 C49 C50 HNP CONECT C50 4 NP C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 S53 H521 H522 CONECT S53 4 C52 C55 C54 H53 CONECT C55 4 S53 H551 H552 H553 CONECT C54 4 S53 H541 H542 H543 CONECT O59 2 C59 HO59 CONECT O58 2 C58 HO58 CONECT C61 4 O61 C60 H611 H612 CONECT O61 2 C61 HO61 CONECT O56 2 C57 C64 CONECT C60 4 C61 O62 C59 H60 CONECT O62 2 C60 C63 CONECT C63 4 OH1 O62 C57 H63 CONECT C57 4 O56 C63 C58 H57 CONECT C58 4 O58 C57 C59 H58 CONECT C59 4 O59 C60 C58 H59 CONECT C69 4 C68 C64 O69 H69 CONECT C68 4 C69 C67 O68 H68 CONECT C67 4 C68 C65 O67 H67 CONECT C65 4 C67 O64 C66 H65 CONECT O64 2 C65 C64 CONECT C64 4 O56 C69 O64 H64 CONECT O68 2 C68 C70 CONECT O67 2 C67 HO67 CONECT O69 2 C69 HO69 CONECT NQ 3 C70 HNQ1 HNQ2 CONECT C70 3 O68 NQ O70 CONECT O70 1 C70 CONECT O66 2 C66 HO66 CONECT C66 4 C65 O66 H661 H662 CONECT HA2 1 NA CONECT HA1 1 NA CONECT H2 1 C2 CONECT HNC 1 NC CONECT H3E 1 C3 CONECT H3X 1 C3 CONECT HB1 1 NB CONECT HB2 1 NB CONECT HD2 1 ND CONECT HD1 1 ND CONECT H5E 1 C5 CONECT H5X 1 C5 CONECT H6 1 C6 CONECT HF2 1 NF CONECT HF1 1 NF CONECT HAA 1 CA CONECT HAB 1 CA CONECT HAC 1 CA CONECT HNH 1 NH CONECT H13 1 C13 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HNI 1 NI CONECT HNK 1 NK CONECT H34 1 C34 CONECT HO2 1 OH2 CONECT H31 1 C31 CONECT HBA 1 CB CONECT HBB 1 CB CONECT HBC 1 CB CONECT H33 1 C33 CONECT HCB 1 CC CONECT HCC 1 CC CONECT HCA 1 CC CONECT HNL 1 NL CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO3 1 OH3 CONECT HDB 1 CD CONECT HDC 1 CD CONECT HDA 1 CD CONECT HNM 1 NM CONECT H2E 1 C42 CONECT H2X 1 C42 CONECT H1E 1 C41 CONECT H1X 1 C41 CONECT H44 1 C44 CONECT H47 1 C47 CONECT HNP 1 NP CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 S53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT HO59 1 O59 CONECT HO58 1 O58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H60 1 C60 CONECT H63 1 C63 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H69 1 C69 CONECT H68 1 C68 CONECT H67 1 C67 CONECT H65 1 C65 CONECT H64 1 C64 CONECT HO67 1 O67 CONECT HO69 1 O69 CONECT HNQ1 1 NQ CONECT HNQ2 1 NQ CONECT HO66 1 O66 CONECT H661 1 C66 CONECT H662 1 C66 END HET BLM 181 HETSYN BLM N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE HETNAM BLM BLEOMYCIN A2 FORMUL BLM C55 H85 N17 O21 S3 RESIDUE BLN 59 CONECT C1 3 O1 N1 N CONECT C2 4 C3 N1 HC21 HC22 CONECT C3 4 C2 O2 HC31 HC32 CONECT C5 4 C6 O2 HC51 HC52 CONECT C6 4 C5 N1 HC61 HC62 CONECT O1 1 C1 CONECT O2 2 C3 C5 CONECT N1 3 C1 C2 C6 CONECT N 3 C1 CA HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD1 CD2 HCG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N' CONECT O 1 C CONECT CB' 4 OG CA' HB'1 HB'2 CONECT N' 3 C CA' HN' CONECT OG 2 CB' CD CONECT CD 4 OG C1' HCD1 HCD2 CONECT C1' 3 CD C2' C6' CONECT C2' 3 C1' C3' H2'C CONECT C3' 3 C2' C4' H3'C CONECT C4' 3 C3' C5' H4'C CONECT C5' 3 C4' C6' H5'C CONECT C6' 3 C1' C5' H6'C CONECT C' 2 N40 CA' CONECT N40 1 C' CONECT CA' 4 CB' N' C' HA'C CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HN' 1 N' CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT H2'C 1 C2' CONECT H3'C 1 C3' CONECT H4'C 1 C4' CONECT H5'C 1 C5' CONECT H6'C 1 C6' CONECT HA'C 1 CA' END HET BLN 59 HETNAM BLN MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO- HETNAM 2 BLN ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE FORMUL BLN C21 H30 N4 O4 RESIDUE BLO 55 CONECT O7 1 C7 CONECT C7 3 O7 C8 N6 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 N9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C14 C13 CONECT C14 3 N12 N15 N14 CONECT N15 2 C14 H15 CONECT N14 3 C14 H141 H142 CONECT C13 4 N12 H131 H132 H133 CONECT N9 3 C9 HN91 HN92 CONECT N6 3 C7 C4' HN6 CONECT C4' 4 N6 C3' C5' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 3 C5' O3 O4 CONECT O3 2 C6' HO3 CONECT O4 1 C6' CONECT O5' 2 C5' C1' CONECT C1' 4 C2' O5' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O1 N3 CONECT O1 2 C4 HO1 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H15 1 N15 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN6 1 N6 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT HO3 1 O3 CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 END HET BLO 55 HETSYN BLO DEAMINOHYDROXY BLASTICIDIN-S HETNAM BLO 1-(4-{[(3R)-3-AMINO-5-{[(Z)-AMINO(IMINO)METHYL](METHYL) HETNAM 2 BLO AMINO}PENTANOYL]AMINO}-2,3,4-TRIDEOXY-D-ERYTHRO-HEX-2-E HETNAM 3 BLO NOPYRANURONOSYL)-4-HYDROXYPYRIMIDIN-2(1H)-ONE FORMUL BLO C17 H25 N7 O6 RESIDUE BLP 52 CONECT O8 1 N5 CONECT N5 3 O8 O7 C16 CONECT O7 1 N5 CONECT C16 3 N5 C15 C11 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C10 CONECT C10 3 C11 O6 N4 CONECT O6 1 C10 CONECT N4 3 C10 C9 HN4 CONECT C9 4 N4 C8 H91 H92 CONECT C8 3 C9 O5 N3 CONECT O5 1 C8 CONECT N3 3 C8 N2 HN3 CONECT N2 3 N3 C7 HN2 CONECT C7 4 N2 C6 H71 H72 CONECT C6 3 C7 C17 C4 CONECT C17 3 C6 O9 C2 CONECT O9 2 C17 HO9 CONECT C2 3 C17 C1 N1 CONECT C1 4 C2 H11 H12A H13A CONECT C4 3 C6 C3 C5 CONECT C3 3 C4 N1 H3 CONECT N1 2 C2 C3 CONECT C5 4 C4 O1 H51 H52 CONECT O1 2 C5 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O4 1 P1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN4 1 N4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO9 1 O9 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET BLP 52 HETNAM BLP (5-HYDROXY-6-METHYL-4-((2-(2-(2-NITROBENZAMIDO)ACETYL)H HETNAM 2 BLP YDRAZINYL)METHYL)PYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHA HETNAM 3 BLP TE FORMUL BLP C17 H20 N5 O9 P1 RESIDUE BLS 56 CONECT O4 2 C6' HO4 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 4 C3' C5' N6 H4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT O3 1 C6' CONECT C6' 3 O4 C5' O3 CONECT N6 3 C4' C7 HN6 CONECT C7 3 N6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N9 C10 H9 CONECT N9 3 C9 HN91 HN92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H131 H132 H133 CONECT C14 3 N12 N14 N15 CONECT N14 2 C14 HN14 CONECT N15 3 C14 H151 H152 CONECT HO4 1 O4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN6 1 N6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN14 1 N14 CONECT H151 1 N15 CONECT H152 1 N15 END HET BLS 56 HETNAM BLS BLASTICIDIN S FORMUL BLS C17 H26 N8 O5 RESIDUE BLT 38 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 SE4 H31 H32 CONECT SE4 3 C3 C5 C7 CONECT C5 4 C1 SE4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 SE4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 END HET BLT 38 HETSYN BLT DIASTEREOMER OF SELENO-SALACINOL HETNAM BLT 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL HETNAM 2 BLT ]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL BLT C9 H18 O9 S1 Se1 2- RESIDUE BLV 77 CONECT NA 3 C1A C4A HA CONECT C1A 3 NA C2A OA CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 NA C3A CHB CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT OA 1 C1A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 3 C4A C1B HHB CONECT NB 3 C1B C4B HB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B CHC CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT CHC 3 C4B C1C HHC CONECT NC 3 C1C C4C HC CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 NC C3C CHD CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT CHD 3 C4C C1D HHD CONECT ND 2 C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT OD 1 C4D CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HA 1 NA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HHB 1 CHB CONECT HB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HHC 1 CHC CONECT HC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET BLV 77 HETNAM BLV BILIVERDIN IX GAMMA CHROMOPHORE FORMUL BLV C33 H34 N4 O6 RESIDUE BLY 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT B 3 CA O OXT CONECT O 2 B HO CONECT OXT 2 B HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HO 1 O CONECT HXT 1 OXT END HET BLY 26 HETNAM BLY LYSINE BORONIC ACID FORMUL BLY C5 H16 B1 N2 O2 1+ RESIDUE BLZ 51 CONECT C1 4 O2 H11 H12 H13A CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C29 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C27 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 3 C7 C9 C27 CONECT C9 3 N8 C10 S23 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C22 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 CL2 CONECT CL2 1 C20 CONECT C22 3 C11 S23 C24 CONECT S23 2 C9 C22 CONECT C24 3 C22 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 H261 H262 CONECT C27 3 C5 N8 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C3 C28 O30 CONECT O30 2 C29 C31 CONECT C31 4 O30 H311 H312 H313 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H28 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET BLZ 51 HETNAM BLZ 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CH HETNAM 2 BLZ LOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE FORMUL BLZ C22 H20 Cl1 N3 O4 S1 RESIDUE BM1 35 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT C5 4 S1 N4 C12 C13 CONECT N4 3 C3 C5 C6 CONECT C6 3 N4 OE C7 CONECT OE 1 C6 CONECT C7 3 C6 C12 C8 CONECT C12 3 C5 C7 C11 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C12 C10 H111 CONECT C13 3 C5 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 CA C16 CONECT CA 4 C15 HA1 HA2 HA3 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C13 C17 H181 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H141 1 C14 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 END HET BM1 35 HETSYN BM1 BM+21.1326 HETNAM BM1 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]IS HETNAM 2 BM1 OINDOL-5(9BH)-ONE FORMUL BM1 C17 H15 N1 O1 S1 RESIDUE BM2 67 CONECT C1 3 C2 C8 S11 CONECT C2 3 C1 C9 H2 CONECT C3 3 C4 C9 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C10 H6 CONECT C7 3 C8 C10 H7 CONECT C8 3 C1 C7 H8 CONECT C9 3 C2 C3 C10 CONECT C10 3 C6 C7 C9 CONECT S11 4 C1 O12 O13 N14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT N14 3 S11 C15 HN4 CONECT C15 4 N14 C16 C18 H15 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 HO7 CONECT C18 3 C15 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 C24 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 N20 C23 C25 H24 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 HN6 CONECT C27 3 N26 O28 C29 CONECT O28 1 C27 CONECT C29 4 C27 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 HN2 CONECT C33 3 N32 N34 N35 CONECT N34 3 C33 HN41 HN42 CONECT N35 2 C33 HN5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN4 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO7 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN6 1 N26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN2 1 N32 CONECT HN41 1 N34 CONECT HN42 1 N34 CONECT HN5 1 N35 END HET BM2 67 HETSYN BM2 BMS-186282 HETNAM BM2 S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY HETNAM 2 BM2 -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRRO HETNAM 3 BM2 LIDINYL] METHYL]BUTANAMIDE FORMUL BM2 C23 H32 N6 O5 S1 RESIDUE BM3 30 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HA CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HB CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HD CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT HB 1 N2 CONECT H3 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET BM3 30 HETNAM BM3 2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE FORMUL BM3 C8 H15 N1 O6 RESIDUE BM5 38 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 N4 CA H3 CONECT C5 4 S1 N4 C12 C13 CONECT N4 3 C3 C5 C6 CONECT C6 3 N4 OE C7 CONECT OE 1 C6 CONECT C7 3 C6 C12 C8 CONECT C12 3 C5 C7 C11 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C12 C10 H111 CONECT C13 3 C5 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C13 C17 H181 CONECT CA 3 C3 OB OC CONECT OB 1 CA CONECT OC 2 CA CD CONECT CD 4 OC HD1 HD2 HD3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD END HET BM5 38 HETSYN BM5 BM +50.0934 HETNAM BM5 (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A] HETNAM 2 BM5 ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER FORMUL BM5 C18 H15 N1 O3 S1 RESIDUE BM6 55 CONECT O1 1 C1 CONECT O2 1 C1 CONECT O3 2 C8 C19 CONECT O4 2 C8 C20 CONECT C1 3 O1 O2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 O3 O4 C5 C9 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 C15 CONECT C14 3 C9 C13 H14 CONECT C15 4 C13 C16 C21 C22 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C12 C17 C23 C24 CONECT C19 4 O3 C20 H191 H192 CONECT C20 4 O4 C19 H201 H202 CONECT C21 4 C15 H211 H212 H213 CONECT C22 4 C15 H221 H222 H223 CONECT C23 4 C18 H231 H232 H233 CONECT C24 4 C18 H241 H242 H243 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET BM6 55 HETSYN BM6 BMS649 HETNAM BM6 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN HETNAM 2 BM6 -2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID FORMUL BM6 C24 H27 O4 1- RESIDUE BM9 71 CONECT C1 3 C2 C8 S11 CONECT C2 3 C1 C9 H2 CONECT C3 3 C4 C9 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C10 H6 CONECT C7 3 C8 C10 H7 CONECT C8 3 C1 C7 H8 CONECT C9 3 C2 C3 C10 CONECT C10 3 C6 C7 C9 CONECT S11 4 C1 O12 O13 N14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT N14 3 S11 C15 HN4 CONECT C15 4 N14 C16 C18 H15 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 HO7 CONECT C18 3 C15 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 C24 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 N20 C23 C25 H24 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 HN6 CONECT C27 3 N26 O28 C29 CONECT O28 1 C27 CONECT C29 4 C27 C30 C34 H29 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C35 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 3 N31 N37 N36 CONECT N37 2 C35 HN7 CONECT N36 3 C35 HN61 HN62 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN4 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO7 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN6 1 N26 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HN7 1 N37 CONECT HN61 1 N36 CONECT HN62 1 N36 END HET BM9 71 HETSYN BM9 BMS-189090 HETNAM BM9 [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALE HETNAM 2 BM9 NYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDE HETNAM 3 BM9 NECARBOXAMIDE FORMUL BM9 C25 H34 N6 O5 S1 RESIDUE BMA 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET BMA 24 HETNAM BMA BETA-D-MANNOSE FORMUL BMA C6 H12 O6 RESIDUE BMD 15 CONECT C3 4 C2 H33 H32 H31 CONECT C2 4 C3 C1 H22 H21 CONECT C1 4 C2 CA H12 H11 CONECT CA 3 C1 OA NA CONECT OA 1 CA CONECT NA 3 CA HN1 HN2 CONECT H33 1 C3 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H12 1 C1 CONECT H11 1 C1 CONECT HN1 1 NA CONECT HN2 1 NA END HET BMD 15 HETNAM BMD BUTYRAMIDE FORMUL BMD C4 H9 N1 O1 RESIDUE BME 10 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 S2 H21 H22 CONECT O1 2 C1 HO1 CONECT S2 2 C2 HS2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 CONECT HS2 1 S2 END HET BME 10 HETNAM BME BETA-MERCAPTOETHANOL FORMUL BME C2 H6 O1 S1 RESIDUE BMH 47 CONECT O71 2 C7 H71 CONECT C7 3 O71 O72 C6 CONECT O72 1 C7 CONECT C6 4 C7 C61 C5 H6 CONECT C61 4 C6 O62 C62 H61 CONECT O62 2 C61 H62 CONECT C62 4 C61 H621 H622 H623 CONECT C5 4 C6 N4 C1 H5 CONECT N4 3 C5 C3 HN4 CONECT C3 3 N4 C31 C2 CONECT C31 4 C3 O31 O32 H31 CONECT O31 1 C31 CONECT O32 2 C31 H32 CONECT C1 4 C5 C11 C2 H1 CONECT C11 4 C1 H111 H112 H113 CONECT C2 3 C3 C1 S21 CONECT S21 2 C2 C22 CONECT C22 4 S21 C23 C27 H22 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 N28 CONECT C25 3 N24 N26 H25 CONECT N28 3 N24 C27 C29 CONECT C27 4 C22 N28 H271 H272 CONECT C29 3 N28 N26 H29 CONECT N26 2 C25 C29 CONECT H71 1 O71 CONECT H6 1 C6 CONECT H61 1 C61 CONECT H62 1 O62 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H31 1 C31 CONECT H32 1 O32 CONECT H1 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 END HET BMH 47 HETSYN BMH BIAPENEM (HYDLYZED) HETNAM BMH 5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6 HETNAM 2 BMH -(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEP HETNAM 3 BMH T-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, HETNAM 4 BMH (4R-(4ALPHA,5BETA,6BETA(R*)))- FORMUL BMH C15 H22 N4 O5 S1 RESIDUE BMI 49 CONECT C 3 O N1 C10 CONECT O 1 C CONECT N 3 C1 C4 HN CONECT N1 3 C C3 HN1 CONECT C1 3 N C2 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C2 H3 CONECT C4 4 N C8 H41 H42 CONECT C5 3 C6 C7 H5 CONECT C6 3 C5 C8 H6 CONECT C7 3 C5 C9 H7 CONECT C8 3 C4 C6 N2 CONECT N2 2 C8 C9 CONECT C9 3 C7 N2 H9 CONECT C10 3 C C1 C17 CONECT C11 3 N3 C15 H11 CONECT C12 3 C13 N3 C20 CONECT C13 3 C12 C16 H13 CONECT N3 3 C11 C12 C14 CONECT C14 3 N3 N4 H14 CONECT N4 2 C14 C15 CONECT C15 3 C11 N4 H15 CONECT C16 3 C13 N6 C18 CONECT N5 3 C17 C18 HN5 CONECT C17 3 C10 N5 N6 CONECT N6 2 C16 C17 CONECT C18 3 C16 N5 C19 CONECT C19 3 C18 C20 C21 CONECT C20 3 C12 C19 H20 CONECT C21 4 C19 H211 H212 H213 CONECT HN 1 N CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET BMI 49 HETNAM BMI 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]- HETNAM 2 BMI 4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE FORMUL BMI C22 H19 N7 O1 RESIDUE BML 13 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT BR4 1 C4 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET BML 13 HETNAM BML 4-BROMOPHENOL FORMUL BML C6 H5 Br1 O1 RESIDUE BMM 5 CONECT C1 4 BR H11 H12 H13 CONECT BR 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET BMM 5 HETNAM BMM BROMOMETHANE FORMUL BMM C1 H3 Br1 RESIDUE BMO 68 CONECT N17 3 C19 C1 H171 CONECT C19 4 N17 C36 H191 H192 CONECT C36 4 C19 C22 H361 H362 CONECT C22 4 C36 N20 H221 H222 CONECT N20 3 C22 C21 HN20 CONECT C21 3 N20 C27 C30 CONECT C27 3 C21 C26 C28 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C28 H23 CONECT C28 3 C27 C23 N29 CONECT N29 2 C28 C31 CONECT C31 3 N29 C30 C33 CONECT C30 3 C21 C31 C34 CONECT C34 3 C30 C35 H34 CONECT C35 3 C34 C32 H35 CONECT C32 3 C35 C33 H32 CONECT C33 3 C31 C32 H33 CONECT C1 4 N17 C2 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32A CONECT N1 3 C3 C4 HN1 CONECT C4 3 N1 C5 C16 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 N2 CONECT N2 2 C10 C11 CONECT C11 3 N2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C4 C11 C15 CONECT H171 1 N17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN20 1 N20 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET BMO 68 HETSYN BMO 1,3-PROPANEDIAMINE, N-9-ACRIDINYL-N -[3-(9-ACRIDINYLAMI HETSYN 2 BMO NO)PROPYL] HETNAM BMO N-ACRIDIN-9-YL-N'-[3-(ACRIDIN-9-YLAMINO)PROPYL]PROPANE- HETNAM 2 BMO 1,3-DIAMINE FORMUL BMO C32 H31 N5 RESIDUE BMP 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H51 CONECT C6 3 N1 C5 O1 CONECT O1 2 C6 HO1 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT HO1 1 O1 END HET BMP 35 HETNAM BMP 6-HYDROXYURIDINE-5'-PHOSPHATE FORMUL BMP C9 H13 N2 O10 P1 RESIDUE BMQ 35 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 N1 C5 O1 CONECT O1 1 C6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 END HET BMQ 35 HETNAM BMQ 1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID FORMUL BMQ C9 H13 N2 O10 P1 RESIDUE BMS 60 CONECT C5 3 C6 C4 N1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HXT CONECT O2 1 C1 CONECT N1 3 C5 C8 H CONECT C8 3 N1 C9 O3 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O3 1 C8 CONECT C15 4 C11 C16 C21 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C12 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C15 C22 C25 CONECT C22 3 C21 N2 H22 CONECT N2 2 C22 C23 CONECT C23 3 N2 C24 C26 CONECT C24 3 C23 C25 C29 CONECT C25 3 C21 C24 H25 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HXT 1 O1 CONECT H 1 N1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET BMS 60 HETNAM BMS 4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']BINAPTHALENYL HETNAM 2 BMS -7-CARBONYL)-AMINO]-BENZOIC ACID FORMUL BMS C29 H26 N2 O3 RESIDUE BMT 33 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 CE HD22 HD23 CONECT CE 3 CD2 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ HH1 HH2 HH3 CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE 1 CE CONECT HZ 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET BMT 33 HETNAM BMT 4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE FORMUL BMT C10 H19 N1 O3 RESIDUE BMU 40 CONECT C1 3 O1 N2 N9 CONECT O1 1 C1 CONECT N2 3 C1 C3 H2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL6 C7 CONECT CL6 1 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C1 C10 H9 CONECT C10 3 N9 C14 N11 CONECT C14 3 C10 C13 H14 CONECT C13 3 C14 N12 C16 CONECT N12 2 C13 N11 CONECT N11 3 C10 N12 C15 CONECT C15 4 N11 H151 H152 H153 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C16 4 C13 C17 C18 C19 CONECT H2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET BMU 40 HETNAM BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-P HETNAM 2 BMU HENYL)-UREA FORMUL BMU C15 H19 Cl1 N4 O1 RESIDUE BMV 57 CONECT CAJ 3 CAF CAZ HAJ CONECT CAF 3 CAJ CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAK HAG CONECT CAK 3 CAG CAZ HAK CONECT CAZ 3 CAJ CAK CAR CONECT CAR 4 CAZ CBE HAR1 HAR2 CONECT CBE 4 CAR CAU NBG HBE CONECT CAU 4 CBE NBF HAU1 HAU2 CONECT NBF 3 CAU CAS CBD CONECT CAS 4 NBF CBA HAS1 HAS2 CONECT CBA 3 CAS CAP NAW CONECT CAP 3 CBA NAV HAP CONECT NAV 3 CAP CAO HAV CONECT CAO 3 NAV NAW HAO CONECT NAW 2 CBA CAO CONECT CBD 3 NBF CAN CBB CONECT CAN 3 CBD CAM HAN CONECT CAM 3 CAN CAY HAM CONECT CAY 3 CAM CAD CAQ CONECT CAD 2 CAY NAA CONECT NAA 1 CAD CONECT CAQ 3 CAY CBB HAQ CONECT CBB 3 CBD CAQ CAT CONECT CAT 4 CBB NBG HAT1 HAT2 CONECT NBG 3 CBE CAT SBH CONECT SBH 4 NBG OAB OAC CBC CONECT OAB 1 SBH CONECT OAC 1 SBH CONECT CBC 3 SBH CAL SAX CONECT CAL 3 CBC CAH HAL CONECT CAH 3 CAL CAI HAH CONECT CAI 3 CAH SAX HAI CONECT SAX 2 CBC CAI CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBE 1 CBE CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAP 1 CAP CONECT HAV 1 NAV CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAI 1 CAI END HET BMV 57 HETSYN BMV BMS-214662 HETNAM BMV 3-BENZYL-1-(1H-IMIDAZOL-4-YLMETHYL)-4-(THIEN-2-YLSULFON HETNAM 2 BMV YL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE-7-CARBONIT HETNAM 3 BMV RILE FORMUL BMV C25 H23 N5 O2 S2 RESIDUE BMY 177 CONECT C1 4 N2 H1A H1B H1C CONECT N2 3 C1 C3 H2A CONECT C3 4 N2 C4 C6 H3 CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT C6 4 C3 C7 H6A H6B CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H8A H8B H8C CONECT C9 4 C7 H9A H9B H9C CONECT N10 3 C4 C11 H10 CONECT CL1 1 C19 CONECT CL2 1 C64 CONECT C11 4 N10 C12 C14 H11 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT C14 4 C11 O15 C16 H14 CONECT O15 2 C14 H15 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 CL1 C17 C21 CONECT C20 3 C18 C21 H20 CONECT C21 3 C19 C20 O22 CONECT O22 2 C21 C40 CONECT N24 3 C12 C25 H24 CONECT C25 4 N24 C26 C28 H25 CONECT C26 3 C25 O27 N32 CONECT O27 1 C26 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 H311 H312 CONECT N32 3 C26 C33 H32 CONECT C33 4 N32 C34 C36 H33 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT C36 3 C33 C37 C38 CONECT C37 3 C36 C39 H37 CONECT C38 3 C36 C40 H38 CONECT C39 3 C37 C41 O66 CONECT C40 3 O22 C38 C41 CONECT C41 3 C39 C40 O42 CONECT O42 2 C41 C3B CONECT N43 3 C34 C44 H43 CONECT C44 4 N43 C45 C47 H44 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 H48 CONECT C49 3 C47 C51 H49 CONECT C50 3 C48 C52 C73 CONECT C51 3 C49 C52 H51 CONECT C52 3 C50 C51 O53 CONECT O53 2 C52 H53 CONECT N54 3 C45 C55 H54 CONECT C55 4 N54 C56 C58 H55 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT C58 4 C55 O59 C60 H58 CONECT O59 2 C58 C1' CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 H61 CONECT C62 3 C60 C64 H62 CONECT C63 3 C61 C65 H63 CONECT C64 3 CL2 C62 C65 CONECT C65 3 C63 C64 O66 CONECT O66 2 C39 C65 CONECT N68 3 C56 C69 H68 CONECT C69 4 N68 C70 C72 H69 CONECT C70 3 C69 O71 O80 CONECT O71 1 C70 CONECT C72 3 C69 C73 C74 CONECT C73 3 C50 C72 C75 CONECT C74 3 C72 C77 H74 CONECT C75 3 C73 C76 O79 CONECT C76 3 C75 C77 H76 CONECT C77 3 C74 C76 O78 CONECT O78 2 C77 H78 CONECT O79 2 C75 H79 CONECT O80 2 C70 HO08 CONECT C1' 4 O59 C2' O6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' C7' N8' CONECT C4' 4 C3' C5' O9' O1' CONECT C5' 4 C4' O6' C2B H5' CONECT O6' 2 C1' C5' CONECT C7' 4 C3' H7'1 H7'2 H7'3 CONECT N8' 3 C3' H8'1 H8'2 CONECT O9' 2 C4' HO'9 CONECT O1' 2 C4' HO'1 CONECT C2B 4 C5' H2A1 H2A2 H2'3 CONECT C3B 4 O42 C4B O8' H3' CONECT C4B 4 C3B C5B O9B H4' CONECT C5B 4 C4B C6' O1A H5B CONECT C6' 4 C5B C7B O2A H6' CONECT C7B 4 C6' O8' C3A H7' CONECT O8' 2 C3B C7B CONECT O9B 2 C4B H9' CONECT O1A 2 C5B HOA1 CONECT O2A 2 C6' HOA2 CONECT C3A 4 C7B O4A H3A1 H3A2 CONECT O4A 2 C3A H4A CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H1C 1 C1 CONECT H2A 1 N2 CONECT H3 1 C3 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H8C 1 C8 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H9C 1 C9 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 O15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H32 1 N32 CONECT H33 1 C33 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H43 1 N43 CONECT H44 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H53 1 O53 CONECT H54 1 N54 CONECT H55 1 C55 CONECT H58 1 C58 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H68 1 N68 CONECT H69 1 C69 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H78 1 O78 CONECT H79 1 O79 CONECT HO08 1 O80 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5' 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H8'1 1 N8' CONECT H8'2 1 N8' CONECT HO'9 1 O9' CONECT HO'1 1 O1' CONECT H2A1 1 C2B CONECT H2A2 1 C2B CONECT H2'3 1 C2B CONECT H3' 1 C3B CONECT H4' 1 C4B CONECT H5B 1 C5B CONECT H6' 1 C6' CONECT H7' 1 C7B CONECT H9' 1 O9B CONECT HOA1 1 O1A CONECT HOA2 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H4A 1 O4A END HET BMY 177 HETNAM BMY BALHIMYCIN FORMUL BMY C66 H75 Cl2 N9 O25 RESIDUE BMZ 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET BMZ 32 HETNAM BMZ 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE FORMUL BMZ C14 H13 N4 O1 1+ RESIDUE BN1 28 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 N1 C3 H2 CONECT N1 3 C2 H3 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 O3 C7 CONECT O3 2 C5 N2 CONECT N2 2 O3 C6 CONECT C6 3 C4 N2 O4 CONECT O4 2 C6 H7 CONECT C7 3 C5 N3 N6 CONECT N3 2 C7 N4 CONECT N4 3 N3 N5 C8 CONECT N5 2 N4 N6 CONECT N6 2 C7 N5 CONECT C8 4 N4 H8 H9 H10 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 O4 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 END HET BN1 28 HETSYN BN1 2-ME-TET-AMPA HETNAM BN1 (S)-2-AMINO-3-[3-HYDROXY-5-(2-METHYL-2H-TETRAZOL-5-YL)I HETNAM 2 BN1 SOXAZOL-4-YL]PROPIONIC ACID FORMUL BN1 C8 H10 N6 O4 RESIDUE BN2 52 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT N1 3 C7 C8 HN1 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 C8 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 CL2 C12 CONECT CL2 1 C11 CONECT C12 3 C11 O3 C13 CONECT O3 2 C12 C15 CONECT C15 4 O3 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 O5 O4 CONECT O5 2 C21 HO5 CONECT O4 1 C21 CONECT C13 3 C12 CL3 C14 CONECT CL3 1 C13 CONECT C14 3 C9 C13 H14 CONECT C8 3 N1 N2 O2 CONECT O2 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO5 1 O5 CONECT H14 1 C14 END HET BN2 52 HETSYN BN2 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY HETSYN 2 BN2 }-HEPTANOIC ACID HETNAM BN2 7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}AM HETNAM 2 BN2 INO)PHENOXY]HEPTANOIC ACID FORMUL BN2 C21 H21 Cl3 N2 O5 RESIDUE BN3 43 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL2 CONECT N1 3 C7 C8 HN1 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 C8 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O3 C13 CONECT O3 2 C12 C15 CONECT C15 4 O3 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 CL3 CONECT C8 3 N1 N2 O2 CONECT O2 1 C8 CONECT CL2 1 C3 CONECT CL3 1 C14 CONECT C18 3 C17 O4 O5 CONECT O4 2 C18 HO4 CONECT O5 1 C18 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H13 1 C13 CONECT HO4 1 O4 END HET BN3 43 HETSYN BN3 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY HETSYN 2 BN3 }-BUTYRIC ACID HETNAM BN3 4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AM HETNAM 2 BN3 INO)PHENOXY]BUTANOIC ACID FORMUL BN3 C18 H15 Cl3 N2 O5 RESIDUE BN4 49 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL2 CONECT N1 3 C7 C8 HN1 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 C8 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O3 C13 CONECT O3 2 C12 C15 CONECT C15 4 O3 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C13 3 C12 C14 C20 CONECT C14 3 C9 C13 C19 CONECT C8 3 N1 N2 O2 CONECT O2 1 C8 CONECT CL2 1 C3 CONECT C19 4 C14 H191 H192 H193 CONECT C18 3 C17 O4 O5 CONECT O4 2 C18 HO4 CONECT O5 1 C18 CONECT C20 4 C13 H201 H202 H203 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HO4 1 O4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BN4 49 HETSYN BN4 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHE HETSYN 2 BN4 NOXY}-BUTYRIC ACID HETNAM BN4 4-[4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2,3- HETNAM 2 BN4 DIMETHYLPHENOXY]BUTANOIC ACID FORMUL BN4 C20 H20 Cl2 N2 O5 RESIDUE BN5 49 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL2 CONECT N1 3 C7 C8 HN1 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 C8 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C15 4 C14 H151 H152 H153 CONECT C12 3 C11 C13 H12 CONECT O3 2 C16 C13 CONECT C16 4 O3 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O5 O4 CONECT O5 2 C20 HO5 CONECT O4 1 C20 CONECT C13 3 C12 O3 C14 CONECT C14 3 C9 C15 C13 CONECT C8 3 N1 N2 O2 CONECT O2 1 C8 CONECT CL2 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO5 1 O5 END HET BN5 49 HETSYN BN5 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY HETSYN 2 BN5 }-PENTANOIC ACID HETNAM BN5 5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-ME HETNAM 2 BN5 THYLPHENOXY]PENTANOIC ACID FORMUL BN5 C20 H20 Cl2 N2 O5 RESIDUE BN6 102 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 H41A H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C12 4 C10 C14 H121 H122 CONECT C13 4 C11 C15 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 N19 HN18 CONECT C20 3 O21 N26 N19 CONECT O21 1 C20 CONECT C22 4 C23 N19 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C23 C24 H251 H252 CONECT N26 3 C20 C27 HN26 CONECT C27 4 N26 C28 C33 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C29 C30 H311 H312 CONECT O32 2 C33 HO32 CONECT C33 4 C27 O32 C39 H33 CONECT O34 1 C39 CONECT C37 3 N40 C36 O38 CONECT N40 3 C37 C41 HN40 CONECT C41 4 N40 C42 C48 H41 CONECT C42 3 C41 C43 C44 CONECT C43 3 C42 C45 H43 CONECT C44 3 C42 C46 H44 CONECT C45 3 C43 C47 H45 CONECT C46 3 C44 C47 H46 CONECT C47 3 C45 C46 H47 CONECT C48 3 C41 O49 O50 CONECT O49 2 C48 HO49 CONECT O50 1 C48 CONECT N19 3 N18 C20 C22 CONECT N35 3 C36 C39 HN35 CONECT C36 4 C37 N35 H361 H362 CONECT O38 1 C37 CONECT C39 3 C33 O34 N35 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN18 1 N18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO32 1 O32 CONECT H33 1 C33 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT HO49 1 O49 CONECT HN35 1 N35 CONECT H361 1 C36 CONECT H362 1 C36 END HET BN6 102 HETNAM BN6 (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL HETNAM 2 BN6 )-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18 HETNAM 3 BN6 -OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID FORMUL BN6 C35 H52 N6 O9 RESIDUE BNA 46 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C CB1 CB2 HA CONECT CB1 4 CA C1A HB11 HB12 CONECT C1A 3 CB1 C2A C12 CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C11 H4A CONECT C11 3 C4A C5A C12 CONECT C5A 3 C11 C6A H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C12 H8A CONECT C12 3 C1A C11 C8A CONECT CB2 4 CA C1B HB21 HB22 CONECT C1B 3 CB2 C2B C14 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C13 H4B CONECT C13 3 C4B C5B C14 CONECT C5B 3 C13 C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B C14 H8B CONECT C14 3 C1B C13 C8B CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B END HET BNA 46 HETNAM BNA BIS-(NAPHTHYL-1-METHYL) ACETIC ACID FORMUL BNA C24 H20 O2 RESIDUE BND 56 CONECT CY1 4 OX2 HY11 HY12 HY13 CONECT CX1 3 O1A O1B CX2 CONECT O1A 1 CX1 CONECT O1B 2 CX1 H1B CONECT CX2 4 CX1 OX2 CX3 OX6 CONECT OX2 2 CY1 CX2 CONECT CX3 4 CX2 CX4 HX31 HX32 CONECT CX4 4 CX3 OX4 CX5 HX4 CONECT OX4 2 CX4 HA CONECT CX5 4 CX4 NX5 CX6 HX5 CONECT NX5 3 CX5 C10 HB CONECT C10 3 NX5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT CX6 4 CX5 OX6 CX7 HX6 CONECT OX6 2 CX2 CX6 CONECT CX7 4 CX6 OX7 CX8 HX7 CONECT OX7 2 CX7 HC CONECT CX8 4 CX7 OX8 CX9 HX8 CONECT OX8 2 CX8 HD CONECT CX9 4 CX8 NX6 HX91 HX92 CONECT NX6 3 CX9 C12 HE CONECT C12 3 NX6 O12 C1G CONECT O12 1 C12 CONECT C1G 3 C12 CD1 CD2 CONECT CD1 3 C1G CE1 HD1 CONECT CE1 3 CD1 C1Z HE1 CONECT CD2 3 C1G CE2 HD2 CONECT CE2 3 CD2 C1Z HE2 CONECT C1Z 3 CE1 CE2 H1Z CONECT HY11 1 CY1 CONECT HY12 1 CY1 CONECT HY13 1 CY1 CONECT H1B 1 O1B CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HX4 1 CX4 CONECT HA 1 OX4 CONECT HX5 1 CX5 CONECT HB 1 NX5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HX6 1 CX6 CONECT HX7 1 CX7 CONECT HC 1 OX7 CONECT HX8 1 CX8 CONECT HD 1 OX8 CONECT HX91 1 CX9 CONECT HX92 1 CX9 CONECT HE 1 NX6 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT H1Z 1 C1Z END HET BND 56 HETNAM BND ME-A-N-BENZOYL-AMINO-9-DEOXY-NEU5AC FORMUL BND C19 H26 N2 O9 RESIDUE BNE 68 CONECT C1 4 C2 C3 C4 C5 CONECT C2 3 C1 C6 C7 CONECT C3 3 C1 N8 O9 CONECT C4 4 C1 C10 H41 H42 CONECT C5 4 C1 C11 H51 H52 CONECT C6 3 C2 C12 H61 CONECT C7 3 C2 C13 H71 CONECT N8 3 C3 C14 C15 CONECT O9 1 C3 CONECT C10 4 C4 C16 H101 H102 CONECT C11 4 C5 H111 H112 H113 CONECT C12 3 C6 O17 C18 CONECT C13 3 C7 C18 H131 CONECT C14 4 N8 C16 H141 H142 CONECT C15 4 N8 H151 H152 H153 CONECT C16 4 C10 C14 H161 H162 CONECT O17 2 C12 C19 CONECT C18 3 C12 C13 H181 CONECT C19 3 O17 C20 C21 CONECT C20 3 C19 C22 C23 CONECT C21 3 C19 C24 H211 CONECT C22 3 C20 C25 H221 CONECT C23 2 C20 N26 CONECT C24 3 C21 C25 C27 CONECT C25 3 C22 C24 H251 CONECT N26 1 C23 CONECT C27 4 C24 C28 C29 N30 CONECT C28 3 C27 N31 C32 CONECT C29 4 C27 H291 H292 H293 CONECT N30 3 C27 H301 H302 CONECT N31 3 C28 C33 C34 CONECT C32 3 C28 NZ H321 CONECT C33 3 N31 NZ H331 CONECT C34 4 N31 H341 H342 H343 CONECT NZ 2 C32 C33 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H251 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET BNE 68 HETNAM BNE 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1 HETNAM 2 BNE -AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRIL HETNAM 3 BNE E FORMUL BNE C28 H33 N5 O2 RESIDUE BNF 19 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C12 CONECT C6 3 C1 C5 H6 CONECT C12 4 C5 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O16 H14 CONECT O16 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H14 1 C14 END HET BNF 19 HETNAM BNF N-BENZYLFORMAMIDE FORMUL BNF C8 H9 N1 O1 RESIDUE BNG 51 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C1' 4 C2' O1 H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT O1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET BNG 51 HETNAM BNG B-NONYLGLUCOSIDE FORMUL BNG C15 H30 O6 RESIDUE BNH 101 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 H41A H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C12 4 C10 C14 H121 H122 CONECT C13 4 C11 C15 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C20 C22 H19 CONECT C20 3 C19 O21 N26 CONECT O21 1 C20 CONECT C22 4 C19 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C23 C24 H251 H252 CONECT N26 3 C20 C27 H26 CONECT C27 4 N26 C28 C33 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C29 C30 H311 H312 CONECT O32 1 C33 CONECT C33 3 C27 O32 C35 CONECT O34 1 C35 CONECT C35 3 C33 O34 N36 CONECT N36 3 C35 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 H40 CONECT C41 4 N40 C42 C48 H41 CONECT C42 3 C41 C43 C44 CONECT C43 3 C42 C45 H43 CONECT C44 3 C42 C46 H44 CONECT C45 3 C43 C47 H45 CONECT C46 3 C44 C47 H46 CONECT C47 3 C45 C46 H47 CONECT C48 3 C41 O49 O50 CONECT O49 2 C48 H49 CONECT O50 1 C48 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 N40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 O49 END HET BNH 101 HETNAM BNH [(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO]ACETYL} HETNAM 2 BNH -3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2-OXOBUTANOYL HETNAM 3 BNH }GLYCYL)AMINO](PHENYL)ACETIC ACID FORMUL BNH C36 H51 N5 O9 RESIDUE BNI 45 CONECT C1 3 C10 O2 N17 CONECT C10 4 C1 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C2 H71 H72 CONECT C2 4 C7 C4 S1 H21A CONECT C6 4 C5 S1 H61 H62 CONECT C4 4 C2 C5 N2 HC4 CONECT C5 4 C6 C4 N1 HC5 CONECT C3 3 O3 N1 N2 CONECT O2 1 C1 CONECT O3 1 C3 CONECT N1 3 C5 C3 HN11 CONECT N2 3 C4 C3 HN21 CONECT S1 2 C2 C6 CONECT N17 3 C1 C18 H171 CONECT C18 3 N17 C20 C24 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 N25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT N25 3 C22 O26 O27 CONECT O26 1 N25 CONECT O27 1 N25 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H21A 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HN11 1 N1 CONECT HN21 1 N2 CONECT H171 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 END HET BNI 45 HETSYN BNI BIOTINYL P-NITROANILINE HETNAM BNI 5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-6-YL)-PENTANOI HETNAM 2 BNI C ACID (4-NITRO-PHENYL)-AMIDE FORMUL BNI C16 H20 N4 O4 S1 RESIDUE BNL 34 CONECT C17 4 C16 C12 H171 H172 CONECT C16 4 C17 C15 C2 H16 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C17 C13 H121 H122 CONECT C2 4 C16 C1 C3 H2 CONECT C1 4 C2 C6 H11 H12 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET BNL 34 HETNAM BNL BIPHENYL FORMUL BNL C12 H22 RESIDUE BNN 33 CONECT N 3 CA C11 H CONECT CA 4 N C C7 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 1 C11 CONECT CH 4 C11 HH11 HH12 HH13 CONECT C11 3 N O1 CH CONECT N16 3 C15 H161 H162 CONECT N17 2 C15 H17 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 CA C1 H71 H72 CONECT C15 3 N16 N17 C4 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HH11 1 CH CONECT HH12 1 CH CONECT HH13 1 CH CONECT H161 1 N16 CONECT H162 1 N16 CONECT H17 1 N17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HXT 1 OXT END HET BNN 33 HETNAM BNN ACETYL-P-AMIDINOPHENYLALANINE FORMUL BNN C12 H15 N3 O3 RESIDUE BNO 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD HE1 HE2 HE3 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO1 1 O1 CONECT HO2 1 O2 END HET BNO 23 HETNAM BNO NORLEUCINE BORONIC ACID FORMUL BNO C5 H14 B1 N1 O2 RESIDUE BNP 71 CONECT O1 2 C1 C23 CONECT C1 4 O1 C2 C22 H1 CONECT C2 4 C1 C3 C20 H2 CONECT C3 3 C2 C4 C19 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O2 C18 CONECT O2 2 C6 C8 CONECT C8 4 O2 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O3 H101 H102 CONECT O3 2 C10 C11 CONECT C11 4 O3 C12 H111 H112 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 H15 CONECT C16 3 C12 C17 H16 CONECT C17 3 C15 C16 H17 CONECT C18 3 C6 C19 H18 CONECT C19 3 C3 C18 H19 CONECT C20 4 C2 C21 H201 H202 CONECT C21 4 C20 N0 H211 H212 CONECT N0 3 C21 C22 HN0 CONECT C22 4 C1 N0 H221 H222 CONECT C23 4 O1 C24 H231 H232 CONECT C24 3 C23 C33 C25 CONECT C33 3 C24 C30 H33 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C32 H29 CONECT C30 3 C33 C27 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C29 C31 H32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN0 1 N0 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H33 1 C33 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 END HET BNP 71 HETNAM BNP (3R,4R)-4-{4-[3-(BENZYLOXY)PROPOXY]PHENYL}-3-(2-NAPHTHY HETNAM 2 BNP LMETHOXY)PIPERIDINE FORMUL BNP C32 H35 N1 O3 RESIDUE BNR 150 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 H12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' N4' C5' H4' CONECT N4' 4 C4' C7' HN'1 HN'2 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C7' 4 N4' C8' H7'1 H7'2 CONECT C8' 3 C7' C9A C9B CONECT C1B 3 C2B CK' H1B CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B O4' C5B CONECT O4' 2 C4B CL' CONECT C5B 3 C4B C6B CK' CONECT C6B 3 C5B O6' C7B CONECT O6' 1 C6B CONECT C7B 3 C6B C8B CI' CONECT C8B 3 C7B O8' C9' CONECT O8' 2 C8B HO8' CONECT C9' 3 C8B CA' CG' CONECT CA' 4 C9' OA' CB' H10' CONECT OA' 2 CA' C1D CONECT CB' 4 CA' CC' HL'1 HL'2 CONECT CC' 4 CB' OC' CD' CF' CONECT OC' 2 CC' H12' CONECT CD' 3 CC' OD' CE' CONECT OD' 1 CD' CONECT CE' 4 CD' HK'1 HK'2 HK'3 CONECT CF' 4 CC' CG' HJ'1 HJ'2 CONECT CG' 3 C9' CF' CH' CONECT CH' 3 CG' OH' CI' CONECT OH' 2 CH' H17' CONECT CI' 3 C7B CH' CJ' CONECT CJ' 3 CI' OJ' CK' CONECT OJ' 1 CJ' CONECT CK' 3 C1B C5B CJ' CONECT CL' 4 O4' HI'1 HI'2 HI'3 CONECT C1D 4 OA' C2D O5D H1D CONECT C2D 4 C1D C3D H2B H2D CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3A CONECT C4D 4 C3D N4D C5D H4D CONECT N4D 4 C4D C7D HNB HND CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C6D 4 C5D H6B H6D H6E CONECT C7D 4 N4D C8D H7B H7D CONECT C8D 3 C7D C1A C1C CONECT C9A 3 C8' C1A H9A CONECT C9B 3 C8' C1C H9B CONECT C1A 3 C8D C9A H9A' CONECT C1C 3 C8D C9B H9B' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HN'1 1 N4' CONECT HN'2 1 N4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H1B 1 C1B CONECT H2' 1 C2B CONECT H3B 1 C3B CONECT HO8' 1 O8' CONECT H10' 1 CA' CONECT HL'1 1 CB' CONECT HL'2 1 CB' CONECT H12' 1 OC' CONECT HK'1 1 CE' CONECT HK'2 1 CE' CONECT HK'3 1 CE' CONECT HJ'1 1 CF' CONECT HJ'2 1 CF' CONECT H17' 1 OH' CONECT HI'1 1 CL' CONECT HI'2 1 CL' CONECT HI'3 1 CL' CONECT H1D 1 C1D CONECT H2B 1 C2D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT HO3A 1 O3D CONECT H4D 1 C4D CONECT HNB 1 N4D CONECT HND 1 N4D CONECT H5D 1 C5D CONECT H6B 1 C6D CONECT H6D 1 C6D CONECT H6E 1 C6D CONECT H7B 1 C7D CONECT H7D 1 C7D CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H9A' 1 C1A CONECT H9B' 1 C1C END HET BNR 150 HETSYN BNR WP652 HETNAM BNR BIS-DAUNORUBICIN FORMUL BNR C62 H66 N2 O20 2+ RESIDUE BNS 15 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S1 C5 CONECT S1 4 C4 O1 O2 HS1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS1 1 S1 END HET BNS 15 HETNAM BNS HYDROSULFONYLBENZENE FORMUL BNS C6 H6 O2 S1 RESIDUE BNT 24 CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAD 4 CAA CAC CAE HAD CONECT CAC 4 CAD HAC1 HAC2 HAC3 CONECT CAE 3 CAD CAF CAJ CONECT CAF 3 CAE OAB CAG CONECT OAB 1 CAF CONECT CAG 3 CAF BRAH CAL CONECT BRAH 1 CAG CONECT CAL 3 CAG CAM CAK CONECT CAM 4 CAL HAM1 HAM2 HAM3 CONECT CAK 3 CAL OAN CAJ CONECT OAN 1 CAK CONECT CAJ 3 CAE CAK BRAI CONECT BRAI 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM END HET BNT 24 HETSYN BNT 2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE, DBMIB HETNAM BNT 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE FORMUL BNT C10 H10 Br2 O2 RESIDUE BNZ 12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET BNZ 12 HETNAM BNZ BENZENE FORMUL BNZ C6 H6 RESIDUE BO1 40 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N2 3 C4 C7 HN2 CONECT C7 4 N2 C8 O3 H7 CONECT C8 4 C7 C9 O4 H8 CONECT C9 4 C8 C10 O5 H9 CONECT C10 4 C9 C11 O6 H10 CONECT C11 4 C10 C12 O3 H11 CONECT C12 4 C11 O7 H121 H122 CONECT O3 2 C7 C11 CONECT O4 2 C8 HO4 CONECT O5 2 C9 HO5 CONECT O6 2 C10 HO6 CONECT O7 2 C12 HO7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET BO1 40 HETNAM BO1 N-[4-(AMINOSULFONYL)PHENYL]-BETA-D-GLUCOPYRANOSYLAMINE FORMUL BO1 C12 H18 N2 O7 S1 RESIDUE BO2 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C11 C18 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C10 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H20 CONECT C21 4 N20 C22 B26 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT B26 3 C21 O27 O28 CONECT O27 2 B26 H27 CONECT O28 2 B26 H28 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 O27 CONECT H28 1 O28 END HET BO2 53 HETSYN BO2 BORTEZOMIB HETNAM BO2 N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2- HETNAM 2 BO2 YLCARBONYL)-L-PHENYLALANINAMIDE FORMUL BO2 C19 H25 B1 N4 O4 RESIDUE BO3 7 CONECT B 3 O1 O2 O3 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT O3 2 B HO3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET BO3 7 HETNAM BO3 BORIC ACID FORMUL BO3 B1 H3 O3 RESIDUE BO4 9 CONECT B 4 O1 O2 O3 O4 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT O3 2 B HO3 CONECT O4 2 B HO4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET BO4 9 HETNAM BO4 BORATE ION FORMUL BO4 B1 H4 O4 1- RESIDUE BO9 82 CONECT O36 1 C35 CONECT C35 3 O36 O37 N34 CONECT O37 2 C35 C38 CONECT C38 4 O37 C41 C40 C39 CONECT C41 4 C38 H411 H412 H413 CONECT C40 4 C38 H401 H402 H403 CONECT C39 4 C38 H391 H392 H393 CONECT N34 3 C35 C30 H34 CONECT C30 4 N34 C31 C29 H30 CONECT C31 3 C30 O33 O32 CONECT O33 1 C31 CONECT O32 2 C31 H32 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C26 H281 H282 CONECT C26 3 C28 O27 N25 CONECT O27 1 C26 CONECT N25 3 C26 C9 H25 CONECT C9 4 N25 C7 C10 H9 CONECT C7 3 C9 O8 N6 CONECT O8 1 C7 CONECT N6 3 C7 C4 HN6 CONECT C4 4 N6 C5 B1 H4 CONECT C5 4 C4 H51 H52 H53 CONECT B1 3 C4 O3 O2 CONECT O3 2 B1 HO3 CONECT O2 2 B1 HO2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H34 1 N34 CONECT H30 1 C30 CONECT H32 1 O32 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H25 1 N25 CONECT H9 1 C9 CONECT HN6 1 N6 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 END HET BO9 82 HETSYN BO9 BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA HETNAM BO9 N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT-BUTOXYCARBO HETNAM 2 BO9 NYL)-D-GAMMA-GLUTAMYL]-N6-[(BENZYLOXY)CARBONYL-L-LYSINA HETNAM 3 BO9 MIDE FORMUL BO9 C26 H41 B1 N4 O10 RESIDUE BOA 14 CONECT O6 2 C6 H6 CONECT C6 3 O6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 BR N3 CONECT BR 1 C2 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C2 C4 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT H6 1 O6 CONECT H7 1 N7 CONECT H8 1 C8 END HET BOA 14 HETNAM BOA 2-BROMO-6-HYDROXY-PURINE FORMUL BOA C5 H3 Br1 N4 O1 RESIDUE BOC 18 CONECT O1 1 C CONECT C 3 O1 O2 O3 CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT O3 2 C H3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H3 1 O3 END HET BOC 18 HETNAM BOC TERT-BUTYL HYDROGEN CARBONATE FORMUL BOC C5 H10 O3 RESIDUE BOE 57 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' OD' HC'1 HC'2 CONECT OD' 2 CC' CE' CONECT CE' 4 OD' CF' HE'1 HE'2 CONECT CF' 3 CE' CG' CK' CONECT CG' 3 CF' CH' HG' CONECT CH' 3 CG' CI' HH' CONECT CI' 3 CH' CJ' HI' CONECT CJ' 3 CI' CK' HJ' CONECT CK' 3 CF' CJ' HK' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HG' 1 CG' CONECT HH' 1 CH' CONECT HI' 1 CI' CONECT HJ' 1 CJ' CONECT HK' 1 CK' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET BOE 57 HETNAM BOE 2'-O-[2-(BENZYLOXY)ETHYL] THYMIDINE-5'-MONOPHOSPHATE FORMUL BOE C19 H25 N2 O10 P1 RESIDUE BOG 48 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET BOG 48 HETNAM BOG B-OCTYLGLUCOSIDE FORMUL BOG C14 H28 O6 RESIDUE BOM 47 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C4 H21 H22 CONECT C4 4 C2 C7 H41 H42 CONECT C7 4 C4 C10 H71 H72 CONECT C10 4 C7 C13 H101 H102 CONECT C13 4 C10 C16 H131 H132 CONECT C16 4 C13 C19 H161 H162 CONECT C19 4 C16 C22 H191 H192 CONECT C22 4 C19 C25 H221 H222 CONECT C25 4 C22 C28 H251 H252 CONECT C28 3 C25 C31 H281 CONECT C31 3 C28 C33 H311 CONECT C33 3 C31 C35 H331 CONECT C35 3 C33 C37 H351 CONECT C37 4 C35 C39 H371 H372 CONECT C39 4 C37 C42 H391 H392 CONECT C42 4 C39 H421 H422 H423 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H311 1 C31 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET BOM 47 HETSYN BOM BOMBYKOL HETNAM BOM HEXADECA-10,12-DIEN-1-OL FORMUL BOM C16 H30 O1 RESIDUE BOP 16 CONECT C2 3 C3 O1 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 BR1 CONECT C6 3 C5 C1 H6 CONECT O1 2 C2 C7 CONECT C7 4 O1 H71 H72 H73 CONECT BR1 1 C5 CONECT C1 3 C2 C6 H1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1 1 C1 END HET BOP 16 HETNAM BOP 1-BROMO-4-METHOXYBENZENE FORMUL BOP C7 H7 Br1 O1 RESIDUE BOR 27 CONECT O1 2 B HO1 CONECT B 3 O1 O2 CA CONECT O2 2 B HO2 CONECT CA 4 B N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET BOR 27 HETSYN BOR BORO ARGININE HETNAM BOR (1R)-1-AMINO-4-{[(E)-AMINO(IMINO)METHYL]AMINO}BUTYLBORO HETNAM 2 BOR NIC ACID FORMUL BOR C5 H15 B1 N4 O2 RESIDUE BOS 32 CONECT N1 3 S1 HN11 HN12 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N2 3 C4 C7 HN2 CONECT C7 3 N2 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 S2 CONECT S2 2 C13 HS2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HS2 1 S2 END HET BOS 32 HETNAM BOS N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE FORMUL BOS C13 H12 N2 O3 S2 RESIDUE BOT 14 CONECT C8 3 N1 S1 H8 CONECT N1 2 C8 C9 CONECT C9 3 N1 C10 C14 CONECT S1 2 C8 C10 CONECT C10 3 C9 S1 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET BOT 14 HETNAM BOT BENZOTHIAZOLE FORMUL BOT C7 H5 N1 S1 RESIDUE BOX 15 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C1 O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2' END HET BOX 15 HETNAM BOX BENZOIC ACID FORMUL BOX C7 H6 O2 RESIDUE BOZ 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N1 N2 H7 CONECT N1 3 C7 HN11 HN12 CONECT N2 3 C7 HN21 HN22 CONECT N3 3 C4 C8 ZN CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C9 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C1' N1' N2' H7' CONECT N1' 3 C7' H1'1 H1'2 CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 3 C4' C8' ZN CONECT N4' 3 C5' C8' HN4' CONECT C8' 3 N3' N4' C9 CONECT C9 3 C8 C8' O9 CONECT O9 1 C9 CONECT ZN 2 N3 N3' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' END HET BOZ 45 HETNAM BOZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC FORMUL BOZ C17 H18 N8 O1 Zn1 2+ RESIDUE BP 39 CONECT C10 4 C9 C1A H101 H102 CONECT C9 4 C10 C8 O9 H9 CONECT C8 4 C9 C7 O8 H8 CONECT C7 4 C8 C6A O7 H7 CONECT C6A 3 C7 C6 C1A CONECT C6 3 C6A C5A H6 CONECT C5A 3 C6 C5 C2C CONECT C5 3 C5A C4 H5 CONECT C4 3 C5 C3A H4 CONECT C3A 3 C4 C3 C2B CONECT C3 3 C3A C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C2A H1 CONECT C2A 3 C1 C2B C12 CONECT C2B 3 C3A C2A C2C CONECT C2C 3 C5A C2B C1B CONECT C12 3 C2A C11 H12 CONECT C11 3 C12 C1B H11 CONECT C1B 3 C2C C11 C1A CONECT C1A 3 C10 C6A C1B CONECT O9 2 C9 HO9 CONECT O8 2 C8 HO8 CONECT O7 2 C7 HO7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HO9 1 O9 CONECT HO8 1 O8 CONECT HO7 1 O7 END HET BP 39 HETNAM BP (-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYR HETNAM 2 BP ENE FORMUL BP C20 H16 O3 RESIDUE BP1 13 CONECT N9 2 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 BR C5 CONECT BR 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 H8 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H8 1 C8 END HET BP1 13 HETSYN BP1 BROMOPURINE HETNAM BP1 6-BROMO-7H-PURINE FORMUL BP1 C5 H3 Br1 N4 RESIDUE BP2 36 CONECT C2 4 C3 C7 C8 C11 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C2 C6 HC71 HC72 CONECT C8 4 C2 C5 C9 C10 CONECT C9 4 C8 HC91 HC92 HC93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT P1 4 O1 O2 O3 O CONECT O1 1 P1 CONECT O2 1 P1 CONECT O3 2 C3 P1 CONECT O 2 P1 P2 CONECT P2 4 O O4 O5 O6 CONECT O4 1 P2 CONECT O5 1 P2 CONECT O6 1 P2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET BP2 36 HETNAM BP2 (+)-BORNYL DIPHOSPHATE FORMUL BP2 C10 H17 O7 P2 3- RESIDUE BP3 24 CONECT CA1 3 CA2 CA6 CB1 CONECT CA2 3 CA1 OA2 CA3 CONECT OA2 2 CA2 HA2 CONECT CA3 3 CA2 OA3 CA4 CONECT OA3 2 CA3 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CB1 3 CA1 CB2 CB6 CONECT CB2 3 CB1 CB3 CL1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CL1 1 CB2 CONECT HA2 1 OA2 CONECT HA3 1 OA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 END HET BP3 24 HETNAM BP3 2'-CHLORO-BIPHENYL-2,3-DIOL FORMUL BP3 C12 H9 Cl1 O2 RESIDUE BP4 27 CONECT CA 4 C C5 HA1 HA2 CONECT C 3 CA O H CONECT O 1 C CONECT C2 3 C3 C1 C20 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 CA C4 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C11 3 C23 C26 H11 CONECT C18 3 C20 C23 H18 CONECT C20 3 C2 C18 C25 CONECT C23 3 C11 C18 H23 CONECT C25 3 C20 C26 H25 CONECT C26 3 C11 C25 H26 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 END HET BP4 27 HETNAM BP4 BIPHENYL-4-YL-ACETALDEHYDE FORMUL BP4 C14 H12 O1 RESIDUE BP6 24 CONECT CA1 3 CA2 CA6 CB1 CONECT CA2 3 CA1 OA2 CA3 CONECT OA2 2 CA2 HA2 CONECT CA3 3 CA2 OA3 CA4 CONECT OA3 2 CA3 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CB1 3 CA1 CB2 CB6 CONECT CB2 3 CB1 CB3 CL1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 CL2 CONECT CL1 1 CB2 CONECT CL2 1 CB6 CONECT HA2 1 OA2 CONECT HA3 1 OA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 END HET BP6 24 HETNAM BP6 2',6'-DICHLORO-BIPHENYL-2,6-DIOL FORMUL BP6 C12 H8 Cl2 O2 RESIDUE BPA 39 CONECT C10 4 C9 C1A H101 H102 CONECT C9 4 C10 C8 O9 H9 CONECT C8 4 C9 C7 O8 H8 CONECT C7 4 C8 C6A O7 H7 CONECT C6A 3 C7 C6 C1A CONECT C6 3 C6A C5A H6 CONECT C5A 3 C6 C5 C2C CONECT C5 3 C5A C4 H5 CONECT C4 3 C5 C3A H4 CONECT C3A 3 C4 C3 C2B CONECT C3 3 C3A C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C2A H1 CONECT C2A 3 C1 C2B C12 CONECT C2B 3 C3A C2A C2C CONECT C2C 3 C5A C2B C1B CONECT C12 3 C2A C11 H12 CONECT C11 3 C12 C1B H11 CONECT C1B 3 C2C C11 C1A CONECT C1A 3 C10 C6A C1B CONECT O9 2 C9 HO9 CONECT O8 2 C8 HO8 CONECT O7 2 C7 HO7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HO9 1 O9 CONECT HO8 1 O8 CONECT HO7 1 O7 END HET BPA 39 HETNAM BPA 7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE FORMUL BPA C20 H16 O3 RESIDUE BPB 141 CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 2 C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 C1B C4B HNB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B OBB CBB CONECT OBB 1 CAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 2 C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 C1D C4D HND CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HNB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HND 1 ND CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BPB 141 HETNAM BPB BACTERIOPHEOPHYTIN B FORMUL BPB C55 H76 N4 O6 RESIDUE BPC 39 CONECT C1 3 C2 C1A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C4 C3B CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C5A H5 CONECT C5A 3 C5 C6 C5B CONECT C6 3 C5A C7 C4' CONECT C7 3 C6 C8 C1' CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C9 C5B CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 C1 C10 C3B CONECT C3B 3 C3A C1A C5B CONECT C5B 3 C5A C8A C3B CONECT C1' 4 C7 O1' C2' H1' CONECT O1' 2 C1' HA CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HC CONECT C4' 4 C6 C3' H4'1 H4'2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H1' 1 C1' CONECT HA 1 O1' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET BPC 39 HETNAM BPC (7R,8R,9R)-7,8,9,10-TETRAHYDROBENZO[DEF]CHRYSENE-7,8,9- HETNAM 2 BPC TRIOL FORMUL BPC C20 H16 O3 RESIDUE BPD 42 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT O1 2 C13 C21 CONECT O2 1 C14 CONECT O3 2 C14 HO3 CONECT O4 1 C22 CONECT O5 2 C22 HO5 CONECT N1 3 C6 C8 C16 CONECT C1 4 F1 F2 F3 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C2 C6 H7 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 O1 C8 C12 CONECT C14 3 O2 O3 C12 CONECT C16 3 N1 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 O1 C16 C20 CONECT C22 3 O4 O5 C20 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET BPD 42 HETNAM BPD N-(M-TRIFLUOROMETHYLPHENYL) PHENOXAZINE-4,6-DICARBOXYLI HETNAM 2 BPD C ACID FORMUL BPD C21 H12 F3 N1 O5 RESIDUE BPE 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB C05 CONECT C05 4 SG C08 H051 H052 CONECT C 4 CA O H1 H2 CONECT O 2 C HO CONECT C08 4 C05 C09 H081 H082 CONECT C09 4 C08 N10 H091 H092 CONECT N10 3 C09 H101 H102 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H051 1 C05 CONECT H052 1 C05 CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 N10 CONECT H102 1 N10 END HET BPE 26 HETSYN BPE S-PROPYLAMINE-L-CYSTEINE HETNAM BPE (2S)-2-AMINO-3-[(3-AMINOPROPYL)SULFANYL]PROPAN-1-OL FORMUL BPE C6 H16 N2 O1 S1 RESIDUE BPF 49 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 CA CA' CONECT CA 3 C1 O1 CB CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 O1 CB' C1' CONECT C7 3 C4 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 2 C7 C8 CONECT C8 3 N2 C9 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' N1' N2' CONECT N1' 3 C7' HN11 HN12 CONECT N2' 2 C7' C8' CONECT C8' 4 N2' C9' H8'1 H8'2 CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN11 1 N1' CONECT HN12 1 N1' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' END HET BPF 49 HETSYN BPF DB185; FURAMIDINE DERIVATIVE HETNAM BPF 2,5-BIS{[4-(N-ETHYLAMIDINO)]PHENYL}FURAN FORMUL BPF C22 H22 N4 O1 RESIDUE BPG 39 CONECT C3' 4 O3' C2' H3'1 H3'2 CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C12 H2'1 H2'2 CONECT C12 4 C2' C1' H121 H122 CONECT C1' 4 C12 N9 H1'1 H1'2 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 C01 HN21 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C04 3 C05 C03 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C01 H061 CONECT C01 3 N2 C06 C02 CONECT C02 3 C01 C03 H021 CONECT C03 3 C04 C02 H031 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN21 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H021 1 C02 CONECT H031 1 C03 END HET BPG 39 HETNAM BPG 9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE FORMUL BPG C15 H17 N5 O2 RESIDUE BPH 141 CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 2 C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 C1B C4B HNB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B OBB CBB CONECT OBB 1 CAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 2 C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 C1D C4D HND CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HNB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HND 1 ND CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BPH 141 HETNAM BPH BACTERIOPHEOPHYTIN A FORMUL BPH C55 H76 N4 O6 RESIDUE BPI 37 CONECT C1 4 C2 C13 H11A H12A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C14 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C15 H6 CONECT C7 3 C8 C15 H7 CONECT C8 3 C7 C18 H8 CONECT C9 3 C10 C18 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C17 H12 CONECT C13 3 C1 C14 C16 CONECT C14 3 C4 C5 C13 CONECT C15 3 C6 C7 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C12 C16 C18 CONECT C18 3 C8 C9 C17 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET BPI 37 HETSYN BPI 1S-TRANS-ANTI-BENZO[C]PHENANTHRENE HETNAM BPI (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIO HETNAM 2 BPI L FORMUL BPI C18 H16 O3 RESIDUE BPJ 37 CONECT C1 4 C2 C13 H11A H12A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C14 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C15 H6 CONECT C7 3 C8 C15 H7 CONECT C8 3 C7 C18 H8 CONECT C9 3 C10 C18 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C17 H12 CONECT C13 3 C1 C14 C16 CONECT C14 3 C4 C5 C13 CONECT C15 3 C6 C7 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C12 C16 C18 CONECT C18 3 C8 C9 C17 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET BPJ 37 HETSYN BPJ 1R-TRANS-ANTI-BENZO[C]PHENANTHRENE HETNAM BPJ (1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIO HETNAM 2 BPJ L FORMUL BPJ C18 H16 O3 RESIDUE BPL 41 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 C14 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 C16 CONECT C8 3 C7 C9 N21 CONECT C9 3 C8 C10 C17 CONECT C10 3 C9 C11 C20 CONECT C11 3 C6 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C1 C5 C13 CONECT C15 3 C4 C16 H15 CONECT C16 3 C7 C15 H16 CONECT C17 3 C9 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C10 C19 H20 CONECT N21 3 C8 C22 H21 CONECT C22 3 N21 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 H26 H27 H28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 N21 CONECT H24 1 N24 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C25 END HET BPL 41 HETSYN BPL 6-[3-METHYLUREAYL]-BENZO[A]PYRENE HETNAM BPL 1-BENZO[A]PYREN-6-YL-3-METHYL-UREA FORMUL BPL C22 H16 N2 O1 RESIDUE BPM 37 CONECT C0 4 C1A C1B HC01 HC02 CONECT C1A 3 C0 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C5A 3 C6A C4A H5A CONECT C6A 3 C1A C5A H6A CONECT C4A 3 C3A C5A O1A CONECT O1A 2 C4A PA CONECT PA 4 O1A O2A O3A O4A CONECT O2A 1 PA CONECT O3A 2 PA HOA3 CONECT O4A 2 PA HOA4 CONECT C1B 3 C0 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C5B 3 C6B C4B H5B CONECT C6B 3 C1B C5B H6B CONECT C4B 3 C3B C5B O1B CONECT O1B 2 C4B PB CONECT PB 4 O1B O2B O3B O4B CONECT O2B 1 PB CONECT O3B 2 PB HOB3 CONECT O4B 2 PB HOB4 CONECT HC01 1 C0 CONECT HC02 1 C0 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT HOA3 1 O3A CONECT HOA4 1 O4A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HOB3 1 O3B CONECT HOB4 1 O4B END HET BPM 37 HETNAM BPM 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN FORMUL BPM C13 H14 O8 P2 RESIDUE BPN 18 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O1 H71 H72 CONECT N1 3 C4 O4 O5 CONECT O1 2 C7 HO1 CONECT O4 1 N1 CONECT O5 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 END HET BPN 18 HETNAM BPN PARANITROBENZYL ALCOHOL FORMUL BPN C7 H7 N1 O3 RESIDUE BPO 63 CONECT C22 3 C19 C23 C27 CONECT C1 3 C5 C H1 CONECT N1 3 C9 HN11 HN12 CONECT C2 3 C3 C H2 CONECT C7 4 C6 C10 N H7 CONECT C6 3 C7 O N3 CONECT C5 3 C1 C4 C8 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C9 CONECT C11 3 C10 C12 H11 CONECT C10 3 C7 C11 C15 CONECT C9 3 N1 C3 N2 CONECT C8 3 C5 O1 N CONECT C12 3 C11 C13 H12 CONECT C17 4 C16 C18 H171 H172 CONECT C16 4 C17 N3 H161 H162 CONECT C14 3 C13 C15 H14 CONECT C13 3 C12 C14 H13 CONECT C15 3 C10 C14 H15 CONECT C18 4 C17 C19 C20 H18 CONECT C19 3 C22 C18 O2 CONECT C20 4 C18 C21 H201 H202 CONECT C 3 C1 C2 H CONECT O 1 C6 CONECT O1 1 C8 CONECT N 3 C7 C8 HA CONECT N2 2 C9 HB CONECT N3 3 C6 C16 C21 CONECT O2 1 C19 CONECT C21 4 C20 N3 H211 H212 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H 1 C CONECT HA 1 N CONECT HB 1 N2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET BPO 63 HETNAM BPO 3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINY HETNAM 2 BPO L)-2-OXO-1-PHENYLETHYL]BENZAMIDE FORMUL BPO C28 H28 N4 O3 RESIDUE BPP 52 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 C10 H3 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 N12 C17 CONECT N12 2 C4 C11 CONECT C13 3 C1 N14 N15 CONECT N14 3 C13 H141 H142 CONECT N15 3 C13 H151 H152 CONECT C17 3 C11 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C24 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C33 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 N19 C23 H241 H242 CONECT C33 4 C22 C35 H331 H332 CONECT C35 3 C33 C38 C42 CONECT C38 3 C35 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C35 C41 H42 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET BPP 52 HETNAM BPP (4-BENZYL-PIPERIDIN-1-YL)-(5-AMIDINOMETHYL-3AH-INDOL-2- HETNAM 2 BPP YL-METHANONE FORMUL BPP C22 H25 N4 O1 1+ RESIDUE BPR 32 CONECT N 3 CA CD HN CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 N CG HD1 HD2 CONECT O1 2 B HO1 CONECT N1 3 C C1 C2 CONECT C1 4 N1 C4 H11 H12 CONECT C2 4 N1 C3 B H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C1 C3 H41 H42 CONECT O2 2 B HO2 CONECT B 3 O1 C2 O2 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 END HET BPR 32 HETNAM BPR (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2- HETNAM 2 BPR YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-Y HETNAM 3 BPR L]-L-PROLINAMIDE FORMUL BPR C9 H17 B1 N2 O3 RESIDUE BPS 25 CONECT CX1 3 CX2 CX6 H1 CONECT CX2 3 CX1 CX3 CX7 CONECT CX3 3 CX2 CX4 SX1 CONECT CX4 3 CX3 CX5 HX4 CONECT CX5 3 CX4 CX6 HX5 CONECT CX6 3 CX1 CX5 HX6 CONECT CX7 3 CX2 CX8 CXC CONECT CX8 3 CX7 CX9 HX8 CONECT CX9 3 CX8 CXA HX9 CONECT CXA 3 CX9 CXB HX10 CONECT CXB 3 CXA CXC HX11 CONECT CXC 3 CX7 CXB HX12 CONECT SX1 3 CX3 OX1 OX2 CONECT OX1 2 SX1 HX1 CONECT OX2 1 SX1 CONECT H1 1 CX1 CONECT HX4 1 CX4 CONECT HX5 1 CX5 CONECT HX6 1 CX6 CONECT HX8 1 CX8 CONECT HX9 1 CX9 CONECT HX10 1 CXA CONECT HX11 1 CXB CONECT HX12 1 CXC CONECT HX1 1 OX1 END HET BPS 25 HETSYN BPS BIPHENYL-2-SULFINIC ACID HETNAM BPS 1,1'-BIPHENYL-2-SULFINIC ACID FORMUL BPS C12 H10 O2 S1 RESIDUE BPT 38 CONECT PT1 4 CL1 N1 N3 N4 CONECT CL1 1 PT1 CONECT N1 4 PT1 C1 HN11 HN12 CONECT C1 4 N1 C2 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 N2 HC41 HC42 CONECT N2 4 C4 PT2 HN21 HN22 CONECT PT2 4 N2 N5 N6 CL2 CONECT N3 4 PT1 HN31 HN32 HN33 CONECT N4 4 PT1 HN41 HN42 HN43 CONECT N5 4 PT2 HN51 HN52 HN53 CONECT N6 4 PT2 HN61 HN62 HN63 CONECT CL2 1 PT2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN53 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 END HET BPT 38 HETSYN BPT 1,1/T,T HETNAM BPT BIS(TRANS-PLATINUM ETHYLENEDIAMINE DIAMINE CHLORO)COMPL HETNAM 2 BPT EX FORMUL BPT C4 H24 Cl2 N6 Pt2 RESIDUE BPY 24 CONECT CK1 3 CK2 CK6 HCK1 CONECT CK2 3 CK1 CK3 CK7 CONECT CK3 3 CK2 CK4 OK2 CONECT CK4 3 CK3 CK5 OK1 CONECT CK5 3 CK4 CK6 HCK5 CONECT CK6 3 CK1 CK5 HCK6 CONECT CK7 3 CK2 CK8 CKC CONECT CK8 3 CK7 CK9 HCK8 CONECT CK9 3 CK8 CKA HCK9 CONECT CKA 3 CK9 CKB HC10 CONECT CKB 3 CKA CKC HC11 CONECT CKC 3 CK7 CKB HC12 CONECT OK1 2 CK4 H0K1 CONECT OK2 2 CK3 HOK2 CONECT HCK1 1 CK1 CONECT HCK5 1 CK5 CONECT HCK6 1 CK6 CONECT HCK8 1 CK8 CONECT HCK9 1 CK9 CONECT HC10 1 CKA CONECT HC11 1 CKB CONECT HC12 1 CKC CONECT H0K1 1 OK1 CONECT HOK2 1 OK2 END HET BPY 24 HETNAM BPY BIPHENYL-2,3-DIOL FORMUL BPY C12 H10 O2 RESIDUE BR 1 END HET BR 1 HETNAM BR BROMIDE ION FORMUL BR Br1 1- RESIDUE BR3 29 CONECT CA1 3 CB2 CB1 HA1 CONECT CB2 3 CA1 O CG2 CONECT O 2 CB2 CZ2 CONECT CZ2 4 O CA2 CZ3 HZ2 CONECT CA2 4 CZ2 P HA21 HA22 CONECT P 4 CA2 OP1 OP2 HP1 CONECT OP1 1 P CONECT OP2 1 P CONECT CZ3 4 CZ2 CE3 HZ31 HZ32 CONECT CE3 4 CZ3 CG2 HE31 HE32 CONECT CG2 3 CB2 CE3 CD CONECT CD 3 CG2 CG1 HD CONECT CG1 3 CD CB1 CH2 CONECT CB1 3 CA1 CG1 HB1 CONECT CH2 4 CG1 HH21 HH22 HH23 CONECT HA1 1 CA1 CONECT HZ2 1 CZ2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HZ31 1 CZ3 CONECT HZ32 1 CZ3 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HD 1 CD CONECT HB1 1 CB1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HP1 1 P END HET BR3 29 HETNAM BR3 (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE FORMUL BR3 C11 H14 O3 P1 1- RESIDUE BR4 62 CONECT C9 4 C8 C10 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H11 CONECT C5 3 C6 C4 H51 CONECT C2 3 C1 C3 H21 CONECT C4 3 C5 C3 H41 CONECT C3 3 C2 C4 H31 CONECT C13 3 O1 C12 N1 CONECT O1 1 C13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 H101 H102 CONECT N1 3 C13 C14 HN11 CONECT C23 4 C14 C24 H231 H232 CONECT C14 4 N1 C23 C15 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H181 CONECT C22 3 C17 C21 H221 CONECT C19 3 C18 C20 H191 CONECT C21 3 C22 C20 H211 CONECT C20 3 C19 C21 H201 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 O2 OT3 CONECT O2 1 C25 CONECT OT3 2 C25 HO31 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN11 1 N1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H221 1 C22 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H201 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO31 1 OT3 END HET BR4 62 HETNAM BR4 6-PHENYL-4(R)-(7-PHENYL-HEPTANOYLAMINO)-HEXANOIC ACID FORMUL BR4 C25 H33 N1 O3 RESIDUE BR5 18 CONECT CA1 4 CB2 HA11 HA12 HA13 CONECT CB2 4 CA1 O HB21 HB22 CONECT O 2 CB2 CZ2 CONECT CZ2 4 O CA2 HZ21 HZ22 CONECT CA2 4 CZ2 P HA21 HA22 CONECT P 4 CA2 OP1 OP2 HP1 CONECT OP1 1 P CONECT OP2 1 P CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HZ21 1 CZ2 CONECT HZ22 1 CZ2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HP1 1 P END HET BR5 18 HETNAM BR5 2-ETHOXYETHYLPHOSPHINATE FORMUL BR5 C4 H10 O3 P1 1- RESIDUE BRB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O1 H71 H72 CONECT BR4 1 C4 CONECT O1 2 C7 HO1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 END HET BRB 16 HETNAM BRB PARA-BROMOBENZYL ALCOHOL FORMUL BRB C7 H7 Br1 O1 RESIDUE BRC 38 CONECT C1 3 OE1 OE2 C2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 BR1 H121 H122 CONECT BR1 1 C12 CONECT HO2 1 OE2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET BRC 38 HETNAM BRC 12-BROMODODECANOIC ACID FORMUL BRC C12 H23 Br1 O2 RESIDUE BRD 31 CONECT C4 3 N3 C5 HC4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 C7 C1' CONECT C7 3 N1 C6 HC7 CONECT C6 3 C7 C5 HC6 CONECT O2 1 C2 CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' C2' O3' H3'1 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' H2'1 CONECT O3' 2 C3' H3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C5 3 C4 C6 HC5 CONECT HC4 1 C4 CONECT HN3 1 N3 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H2' 1 C2' CONECT H2'1 1 O2' CONECT H3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT HC5 1 C5 END HET BRD 31 HETNAM BRD 1-BETA-RIBOFURANOSYL-1,3-DIAZEPINONE FORMUL BRD C10 H14 N2 O5 RESIDUE BRE 43 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 N1 C23 CONECT C4 3 C2 C5 C6 CONECT N1 2 C3 C7 CONECT C5 3 C4 O1 O2 CONECT C23 3 C3 C8 C9 CONECT C6 3 C4 C7 C10 CONECT C7 3 N1 C6 C11 CONECT C8 3 C23 C12 H81 CONECT C9 3 C23 C13 H91 CONECT O1 1 C5 CONECT O2 2 C5 HO2 CONECT C10 3 C6 C14 H101 CONECT C11 3 C7 C15 H111 CONECT C12 3 C8 C16 H121 CONECT C13 3 C9 C16 H131 CONECT C14 3 C10 C15 F1 CONECT C15 3 C11 C14 H151 CONECT C16 3 C12 C13 C17 CONECT F1 1 C14 CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 C20 H181 CONECT C19 3 C17 C22 H191 CONECT C20 3 C18 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C19 C21 H221 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H81 1 C8 CONECT H91 1 C9 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 END HET BRE 43 HETSYN BRE BREQUINAR ANALOG HETNAM BRE 2-BIPHENYL-4-YL-6-FLUORO-3-METHYL-QUINOLINE-4-CARBOXYLI HETNAM 2 BRE C ACID FORMUL BRE C23 H16 F1 N1 O2 RESIDUE BRF 43 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 N1 C23 CONECT C4 3 C2 C5 C6 CONECT N1 2 C3 C7 CONECT C5 3 C4 O1 O2 CONECT C23 3 C3 C8 C9 CONECT C6 3 C4 C7 C10 CONECT C7 3 N1 C6 C11 CONECT C8 3 C23 C12 H8 CONECT C9 3 C23 C13 H9 CONECT O1 1 C5 CONECT O2 2 C5 H2 CONECT C10 3 C6 C14 H10 CONECT C11 3 C7 C15 H11 CONECT C12 3 C8 C16 H12 CONECT C13 3 C9 C16 H13 CONECT C14 3 C10 C15 F1 CONECT C15 3 C11 C14 H15 CONECT C16 3 C12 C13 C17 CONECT F1 1 C14 CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 C20 F2 CONECT C19 3 C17 C22 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C19 C21 H22 CONECT F2 1 C18 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H2 1 O2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET BRF 43 HETNAM BRF 6-FLUORO-2-(2'-FLUORO-1,1'-BIPHENYL-4-YL)-3-METHYLQUINO HETNAM 2 BRF LINE-4-CARBOXYLIC ACID FORMUL BRF C23 H15 F2 N1 O2 RESIDUE BRG 16 CONECT N9 2 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N9 N7 BR CONECT BR 1 C8 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H7 1 N7 END HET BRG 16 HETNAM BRG 8-BROMOGUANINE FORMUL BRG C5 H4 Br1 N5 O1 RESIDUE BRH 20 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 N1 C3 H2 CONECT N1 3 C2 H3 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 BR1 C6 CONECT BR1 1 C5 CONECT C6 3 C5 O3 N2 CONECT O3 2 C6 H7 CONECT N2 2 C6 O4 CONECT O4 2 C4 N2 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 O3 END HET BRH 20 HETSYN BRH BR-HIBO HETNAM BRH (S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONI HETNAM 2 BRH C ACID FORMUL BRH C6 H7 Br1 N2 O4 RESIDUE BRI 25 CONECT OGL 2 C1 HOG CONECT C1 4 OGL C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CME CONECT CME 4 O4 H41 H42 H43 CONECT C5 4 C4 O1 C6 H5 CONECT O1 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H41 1 CME CONECT H42 1 CME CONECT H43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET BRI 25 HETNAM BRI (O4)-METHYL-2-DEOXYFUCOSE FORMUL BRI C7 H14 O4 RESIDUE BRJ 9 CONECT OB1 2 CB1 HB1 CONECT CB1 4 OB1 CB HB11 HB12 CONECT CB 4 CB1 BR1 HB1A HB2 CONECT BR1 1 CB CONECT HB1 1 OB1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB1A 1 CB CONECT HB2 1 CB END HET BRJ 9 HETNAM BRJ 2-BROMOETHANOL FORMUL BRJ C2 H5 Br1 O1 RESIDUE BRK 42 CONECT CAB 4 OAP HAB1 HAB2 HAB3 CONECT OAP 2 CAB CAU CONECT CAU 3 OAP CAJ CAI CONECT CAJ 3 CAU CAL HAJ CONECT CAL 3 CAJ CAW HAL CONECT CAI 3 CAU CAK HAI CONECT CAK 3 CAI CAW HAK CONECT CAW 3 CAL CAK CAR CONECT CAR 3 CAW OAD CAY CONECT OAD 1 CAR CONECT CAY 3 CAR SAQ CAV CONECT SAQ 2 CAY CAX CONECT CAV 3 CAY NAC NAM CONECT NAC 3 CAV HAC1 HAC2 CONECT NAM 3 CAV CAX HAM CONECT CAX 3 SAQ NAM NAN CONECT NAN 2 CAX CAS CONECT CAS 3 NAN CAE CAF CONECT CAE 3 CAS CAG HAE CONECT CAG 3 CAE CAT HAG CONECT CAT 3 CAG OAO CAH CONECT OAO 2 CAT CAA CONECT CAA 4 OAO HAA1 HAA2 HAA3 CONECT CAH 3 CAT CAF HAH CONECT CAF 3 CAS CAH HAF CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HAM 1 NAM CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAH 1 CAH CONECT HAF 1 CAF END HET BRK 42 HETNAM BRK {(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1, HETNAM 2 BRK 3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE FORMUL BRK C18 H17 N3 O3 S1 RESIDUE BRL 44 CONECT S1 2 C2 C5 CONECT O2 1 C2 CONECT O4 1 C4 CONECT O13 2 C10 C14 CONECT N3 3 C2 C4 HN3 CONECT N16 3 C15 C16 C17 CONECT N18 2 C17 C19 CONECT C2 3 S1 O2 N3 CONECT C4 3 O4 N3 C5 CONECT C5 4 S1 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 O13 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 N16 C14 H151 H152 CONECT C16 4 N16 H161 H162 H163 CONECT C17 3 N16 N18 C22 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET BRL 44 HETSYN BRL BRL49653; ROSIGLITAZONE HETNAM BRL 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMI HETNAM 2 BRL NO)ETHOXY]PHENYL]METHYL]-(9CL) FORMUL BRL C18 H19 N3 O3 S1 RESIDUE BRM 8 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO1 CONECT C2 4 C1 BR2 H21 H22 CONECT BR2 1 C2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O2 END HET BRM 8 HETNAM BRM 2-BROMOACETYL GROUP FORMUL BRM C2 H3 Br1 O2 RESIDUE BRN 36 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 NA NB CONECT NA 2 C7 HA CONECT NB 3 C7 HB1 HB2 CONECT N1 3 C1 N HN1 CONECT N 2 N1 N1' CONECT N1' 2 N C1' CONECT C1' 3 N1' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' NA' NB' CONECT NA' 2 C7' HA' CONECT NB' 3 C7' HB'1 HB'2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 NA CONECT HB1 1 NB CONECT HB2 1 NB CONECT HN1 1 N1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HA' 1 NA' CONECT HB'1 1 NB' CONECT HB'2 1 NB' END HET BRN 36 HETSYN BRN DIMINAZINE ACETURATE; 1,3-TRIS-(4'AMIDINOPHENYL)TRIAZIN HETSYN 2 BRN E HETNAM BRN BERENIL FORMUL BRN C14 H15 N7 RESIDUE BRO 1 END HET BRO 1 HETNAM BRO BROMO GROUP FORMUL BRO Br1 RESIDUE BRP 10 CONECT C1 3 C2 H11 H12 CONECT C2 3 C1 C3 BR CONECT C3 4 C2 O H31 H32 CONECT BR 1 C2 CONECT O 2 C3 H CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 O END HET BRP 10 HETNAM BRP 2-BROMO-2-PROPENE-1-OL FORMUL BRP C3 H5 Br1 O1 RESIDUE BRQ 35 CONECT CAL 3 CAS CAT HAL CONECT CAS 3 CAL CL CAF CONECT CL 1 CAS CONECT CAF 3 CAS CAE HAF CONECT CAE 3 CAF CAI HAE CONECT CAI 3 CAE CAT HAI CONECT CAT 3 CAL CAI NAN CONECT NAN 3 CAT CAV HAN CONECT CAV 3 NAN SAO NAM CONECT SAO 2 CAV CAW CONECT NAM 3 CAV CAR HAM CONECT CAR 3 NAM NAA CAW CONECT NAA 3 CAR H1 H2 CONECT CAW 3 SAO CAR CAP CONECT CAP 3 CAW OAB CAU CONECT OAB 1 CAP CONECT CAU 3 CAP CAJ CAK CONECT CAJ 3 CAU CAG HAJ CONECT CAG 3 CAJ CAQ HAG CONECT CAQ 3 CAG F CAH CONECT F 1 CAQ CONECT CAH 3 CAQ CAK HAH CONECT CAK 3 CAU CAH HAK CONECT HAL 1 CAL CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAM 1 NAM CONECT H1 1 NAA CONECT H2 1 NAA CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAN 1 NAN END HET BRQ 35 HETNAM BRQ {[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOR HETNAM 2 BRQ OPHENYL)METHANONE FORMUL BRQ C16 H12 Cl1 F1 N3 O1 S1 1+ RESIDUE BRR 28 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C11 C5 H6 CONECT C11 3 C6 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H13 CONECT C5 4 C6 N3 H51 H52 CONECT N3 3 C5 C2 O4 CONECT C2 3 N3 O1 H2 CONECT O1 1 C2 CONECT O4 2 N3 HO4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H13 1 O13 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H2 1 C2 CONECT HO4 1 O4 END HET BRR 28 HETNAM BRR (2R)-2-{[FORMYL(HYDROXY)AMINO]METHYL}HEXANOIC ACID FORMUL BRR C8 H15 N1 O4 RESIDUE BRS 33 CONECT N1 3 O2 O3 C12 CONECT O2 1 N1 CONECT O3 1 N1 CONECT N4 3 O5 O6 C8 CONECT O5 1 N4 CONECT O6 1 N4 CONECT C7 3 C8 C12 HC7 CONECT C8 3 N4 C7 C9 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 C21 CONECT C11 3 C10 C12 O13 CONECT C12 3 N1 C7 C11 CONECT O13 2 C11 HO13 CONECT C14 3 C15 C19 HC14 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 HC16 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C17 C19 CL20 CONECT C19 3 C14 C18 HC19 CONECT CL20 1 C18 CONECT C21 4 C10 C15 C22 HC21 CONECT C22 4 C21 H221 H222 H223 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT HO13 1 O13 CONECT HC14 1 C14 CONECT HC16 1 C16 CONECT HC17 1 C17 CONECT HC19 1 C19 CONECT HC21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET BRS 33 HETSYN BRS DNP-19 HETNAM BRS 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL FORMUL BRS C14 H11 Cl1 N2 O5 RESIDUE BRT 15 CONECT C2 3 N3 C1 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 BR C6 CONECT BR 1 C5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 3 C1 O9 N8 CONECT O9 1 C7 CONECT N8 3 C7 H8N1 H8N2 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8N1 1 N8 CONECT H8N2 1 N8 END HET BRT 15 HETNAM BRT 5-BROMONICOTINAMIDE FORMUL BRT C6 H5 Br1 N2 O1 RESIDUE BRU 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT BR 1 C5 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET BRU 33 HETNAM BRU 5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL BRU C9 H12 Br1 N2 O8 P1 RESIDUE BRW 32 CONECT C1 3 C2 C3 C11 CONECT C2 3 C1 C13 N24 CONECT C3 3 C1 N4 C5 CONECT N4 3 C3 C13 H4 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C1 C9 H11 CONECT C13 3 C2 N4 C14 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 C18 C19 CONECT C18 3 C14 C17 C22 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 BR21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 H22 CONECT O23 1 C15 CONECT N24 2 C2 O39 CONECT O39 2 N24 H39 CONECT BR21 1 C20 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H39 1 O39 END HET BRW 32 HETSYN BRW (3E)-6'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-OXIME HETNAM BRW 6-BROMOINDIRUBIN-3'-OXIME FORMUL BRW C16 H10 Br1 N3 O2 RESIDUE BRY 30 CONECT C1 3 C2 C3 C11 CONECT C2 3 C1 C13 O1 CONECT C3 3 C1 N4 C5 CONECT N4 3 C3 C13 H4 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C1 C9 H11 CONECT C13 3 C2 N4 C14 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 C18 C19 CONECT C18 3 C14 C17 C22 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 BR1 CONECT C22 3 C18 C21 H22 CONECT O23 1 C15 CONECT O1 1 C2 CONECT BR1 1 C21 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 END HET BRY 30 HETNAM BRY (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIAT HETNAM 2 BRY E FORMUL BRY C16 H9 Br1 N2 O2 RESIDUE BRZ 45 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 O11 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 3 O7 C9 O14 CONECT C9 3 C8 C10 C15 CONECT C10 3 C1 C9 HC10 CONECT O11 2 C4 C12 CONECT C12 4 O11 C13 C20 HC12 CONECT C13 4 C3 C12 HC11 HC1A CONECT O14 1 C8 CONECT C15 4 C9 C16 C17 C18 CONECT C16 4 C15 HC61 HC62 HC63 CONECT C17 4 C15 HC71 HC72 HC73 CONECT C18 3 C15 C19 HC18 CONECT C19 3 C18 HC91 HC92 CONECT C20 4 C12 O21 C22 C23 CONECT O21 2 C20 HO21 CONECT C22 4 C20 HC21 HC22 HC23 CONECT C23 4 C20 HC31 HC32 HC33 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC10 1 C10 CONECT HC12 1 C12 CONECT HC11 1 C13 CONECT HC1A 1 C13 CONECT HC61 1 C16 CONECT HC62 1 C16 CONECT HC63 1 C16 CONECT HC71 1 C17 CONECT HC72 1 C17 CONECT HC73 1 C17 CONECT HC18 1 C18 CONECT HC91 1 C19 CONECT HC92 1 C19 CONECT HO21 1 O21 CONECT HC21 1 C22 CONECT HC22 1 C22 CONECT HC23 1 C22 CONECT HC31 1 C23 CONECT HC32 1 C23 CONECT HC33 1 C23 END HET BRZ 45 HETNAM BRZ 6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-D HETNAM 2 BRZ IHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE FORMUL BRZ C19 H22 O4 RESIDUE BSA 26 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 S8 C10 H71 H72 CONECT S8 4 C7 O11 O12 O15 CONECT N9 3 C10 C13 HN9 CONECT C10 4 C7 N9 H101 H102 CONECT O11 2 S8 H11 CONECT O12 1 S8 CONECT C13 3 C1 N9 O14 CONECT O14 1 C13 CONECT O15 1 S8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 O11 END HET BSA 26 HETNAM BSA 2-(BENZOYLAMINO)ETHANESULFONIC ACID FORMUL BSA C9 H11 N1 O4 S1 RESIDUE BSB 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H16C CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 3 C15 C19 H20C CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H19C 1 C19 CONECT H20C 1 C20 END HET BSB 34 HETNAM BSB N-BENZYL-4-SULFAMOYL-BENZAMIDE FORMUL BSB C14 H14 N2 O3 S1 RESIDUE BSC 34 CONECT CAB 4 CAC HAB1 HAB2 HAB3 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD SAF HAE1 HAE2 CONECT NAA 3 SAF HAA1 HAA2 CONECT OAG 1 SAF CONECT CAH 4 SAF CB HAH1 HAH2 CONECT CB 4 CAH CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA HN1 HN2 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HSAF 1 SAF CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N END HET BSC 34 HETSYN BSC L-BUTHIONINE-[S,R]-SULFOXIMINE HETNAM BSC (S)-2-AMINO-4-(AMINO-BUTYLHYDROSULFINYL)BUTANOIC ACID FORMUL BSC C8 H20 N2 O3 S1 RESIDUE BSE 17 CONECT N 3 CC H H2 CONECT CC 4 N CA HC1 HC2 CONECT CA 4 CC C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HC1 1 CC CONECT HC2 1 CC CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG CONECT HXT 1 OXT END HET BSE 17 HETNAM BSE BETA-3-SERINE FORMUL BSE C4 H9 N1 O3 RESIDUE BSI 47 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C7 C4 CONECT C7 4 C3 N8 HC71 HC72 CONECT C9 4 C10 N8 C43 HC9 CONECT C10 4 C9 C4 HC01 HC02 CONECT C16 3 C21 S15 C17 CONECT C19 3 C20 C22 C18 CONECT C20 3 C19 C21 HC20 CONECT C21 3 C16 C20 HC21 CONECT C22 3 C19 C27 C23 CONECT C24 3 C23 C25 HC24 CONECT C27 3 C22 C26 HC27 CONECT O28 1 S15 CONECT C4 3 C3 C10 C5 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N8 3 C7 C9 S15 CONECT S15 4 C16 O28 N8 O29 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C19 C17 HC18 CONECT C23 3 C22 C24 HC23 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C27 C25 HC26 CONECT O29 1 S15 CONECT C43 3 C9 O45 O46 CONECT O45 1 C43 CONECT O46 2 C43 HO46 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC02 1 C10 CONECT HC20 1 C20 CONECT HC21 1 C21 CONECT HC24 1 C24 CONECT HC27 1 C27 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC23 1 C23 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT HO46 1 O46 END HET BSI 47 HETNAM BSI 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE HETNAM 2 BSI -3-CARBOXYLIC ACID FORMUL BSI C22 H19 N1 O4 S1 RESIDUE BSM 45 CONECT C22 4 O21 H221 H222 H223 CONECT O21 2 C22 C18 CONECT C18 3 O21 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C7 H20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C7 H16 CONECT C7 3 C20 C16 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C26 H10 CONECT C26 4 N10 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT N1 2 C2 N5 CONECT N5 3 N1 C4 H5 CONECT C4 3 C3 N5 C6 CONECT C6 3 C4 C11 C15 CONECT C11 3 C6 C12 H11 CONECT C12 3 C11 CL25 C13 CONECT CL25 1 C12 CONECT C13 3 C12 O24 C14 CONECT O24 2 C13 H24 CONECT C14 3 C13 C15 H14 CONECT C15 3 C6 C14 O23 CONECT O23 2 C15 H23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H10 1 N10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H24 1 O24 CONECT H14 1 C14 CONECT H23 1 O23 END HET BSM 45 HETNAM BSM 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPH HETNAM 2 BSM ENYL)-1H-PYRAZOLE-3-CARBOXAMIDE FORMUL BSM C19 H18 Cl1 N3 O4 RESIDUE BSO 33 CONECT C11 3 O11 O12 C10 CONECT O11 2 C11 H11 CONECT O12 1 C11 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 H8C1 H8C2 CONECT C7 4 C8 C2 H7C1 H7C2 CONECT C2 4 C7 S1 C4 H2 CONECT S1 3 C2 C6 O10 CONECT C6 4 S1 C5 H6C1 H6C2 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C3 H1 CONECT C3 3 N1 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C4 HA CONECT C4 4 C2 C5 N2 H4 CONECT O10 1 S1 CONECT H11 1 O11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H2 1 C2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H1 1 N1 CONECT HA 1 N2 CONECT H4 1 C4 END HET BSO 33 HETSYN BSO 5-[(3AR,4R,6AS)-5-OXIDO-2-OXOHEXAHYDRO-1H-THIENO[3,4-D] HETSYN 2 BSO IMIDAZOL-4-YL]PENTANOIC ACID HETNAM BSO BIOTIN-D-SULFOXIDE FORMUL BSO C10 H16 N2 O4 S1 RESIDUE BSP 44 CONECT C5 3 C4 C6 BR5 CONECT C4 3 C5 C3 BR4 CONECT C3 3 C4 C8 C2 CONECT C8 3 C3 C7 C9 CONECT C7 3 C8 C6 BR7 CONECT C6 3 C5 C7 BR6 CONECT BR6 1 C6 CONECT BR7 1 C7 CONECT BR5 1 C5 CONECT BR4 1 C4 CONECT C9 3 C8 O1 O9 CONECT O1 2 C9 C2 CONECT O9 1 C9 CONECT C2 4 C3 O1 C1' C1B CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' S1' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O4' 2 C4' H4' CONECT S1' 4 C3' OS1 OS2 OS3 CONECT OS1 1 S1' CONECT OS2 1 S1' CONECT OS3 1 S1' CONECT C1B 3 C2 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B S1B CONECT C4B 3 C3B C5B O4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT O4B 2 C4B H4B CONECT S1B 4 C3B OSA OSB OSC CONECT OSA 1 S1B CONECT OSB 1 S1B CONECT OSC 1 S1B CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H4' 1 O4' CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4B 1 O4B END HET BSP 44 HETSYN BSP BROMOSULFALEIN HETNAM BSP 3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDE HETNAM 2 BSP NE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION FORMUL BSP C20 H8 Br4 O10 S2 2- RESIDUE BST 59 CONECT O4 2 C6' HO4 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 N4 O6 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 4 C3' C5' N6 H4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT O3 1 C6' CONECT C6' 3 O4 C5' O3 CONECT N6 3 C4' C7 HN6 CONECT C7 3 N6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N9 C10 H9 CONECT N9 3 C9 HN91 HN92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H131 H132 H133 CONECT C14 3 N12 N14 N15 CONECT N14 2 C14 H14 CONECT N15 3 C14 H151 H152 CONECT N4 3 C4 HN41 HN42 CONECT O6 2 C4 HO6 CONECT HO4 1 O4 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN6 1 N6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 N14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO6 1 O6 END HET BST 59 HETSYN BST TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S HETNAM BST 6-(4-AMINO-4-HYDROXY-2-OXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-Y HETNAM 2 BST L)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO]-3 HETNAM 3 BST ,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID FORMUL BST C17 H28 N8 O6 RESIDUE BSU 28 CONECT N7 3 C8 C5 H22 CONECT C8 3 N7 N9 O11 CONECT N9 3 C8 C10 H23 CONECT O11 1 C8 CONECT C5 3 N7 C4 C6 CONECT C4 3 C5 C3 H41 CONECT C3 3 C4 C2 H31 CONECT C2 3 C3 C1 H21 CONECT C1 3 C2 C6 H11 CONECT C6 3 C5 C1 H61 CONECT C10 3 N9 C16 C12 CONECT C16 3 C10 C15 H161 CONECT C15 3 C16 C14 H151 CONECT C14 3 C15 C13 H141 CONECT C13 3 C14 C12 H131 CONECT C12 3 C10 C13 H121 CONECT H22 1 N7 CONECT H23 1 N9 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H21 1 C2 CONECT H11 1 C1 CONECT H61 1 C6 CONECT H161 1 C16 CONECT H151 1 C15 CONECT H141 1 C14 CONECT H131 1 C13 CONECT H121 1 C12 END HET BSU 28 HETSYN BSU DIPHENYLCARBAMIDE HETNAM BSU 1,3-DIPHENYLUREA FORMUL BSU C13 H12 N2 O1 RESIDUE BT1 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 2 C3 C8 CONECT C8 3 S1 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C7 3 C9 C13 O1 CONECT C10 3 C8 C12 C20 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C18 O2 CONECT C18 3 C16 C20 H18 CONECT C20 3 C10 C18 H20 CONECT O2 2 C16 C24 CONECT C24 4 O2 C34 H241 H242 CONECT C11 3 C13 C21 H11 CONECT C13 3 C7 C11 C15 CONECT C15 3 C13 N1 H15 CONECT N1 2 C15 C19 CONECT C19 3 N1 C21 O3 CONECT C21 3 C11 C19 H21 CONECT O3 2 C19 C25 CONECT C25 4 O3 C33 H251 H252 CONECT C17 4 C23 C27 H171 H172 CONECT C23 4 C17 C26 H231 H232 CONECT C26 4 C23 N2 H261 H262 CONECT N2 3 C26 C27 C33 CONECT C27 4 C17 N2 H271 H272 CONECT C22 4 N3 C30 H221 H222 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C22 C29 H301 H302 CONECT C33 4 C25 N2 H331 H332 CONECT C34 4 C24 N3 H341 H342 CONECT O1 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET BT1 74 HETNAM BT1 {2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPH HETNAM 2 BT1 EN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-METHANON HETNAM 3 BT1 E FORMUL BT1 C32 H35 N3 O3 S1 RESIDUE BT2 76 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 2 C3 C8 CONECT C8 3 S1 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C7 4 C9 C13 H71 H72 CONECT C10 3 C8 C12 C20 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C18 O2 CONECT C18 3 C16 C20 H18 CONECT C20 3 C10 C18 H20 CONECT O2 2 C16 C24 CONECT C24 4 O2 C34 H241 H242 CONECT C11 3 C13 C21 H11 CONECT C13 3 C7 C11 C15 CONECT C15 3 C13 C32 H15 CONECT C32 3 C15 C19 H32 CONECT C19 3 C32 C21 O3 CONECT C21 3 C11 C19 H21 CONECT O3 2 C19 C25 CONECT C25 4 O3 C33 H251 H252 CONECT C17 4 C23 C27 H171 H172 CONECT C23 4 C17 C26 H231 H232 CONECT C26 4 C23 N2 H261 H262 CONECT N2 3 C26 C27 C33 CONECT C27 4 C17 N2 H271 H272 CONECT C22 4 N3 C30 H221 H222 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C22 C29 H301 H302 CONECT C33 4 C25 N2 H331 H332 CONECT C34 4 C24 N3 H341 H342 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H32 1 C32 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET BT2 76 HETNAM BT2 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLID HETNAM 2 BT2 IN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE FORMUL BT2 C33 H38 N2 O2 S1 RESIDUE BT3 76 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 2 C3 C8 CONECT C8 3 S1 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C7 4 C9 C13 H71 H72 CONECT C10 3 C8 C12 C20 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 N1 O2 CONECT N1 2 C16 C20 CONECT C20 3 C10 N1 H20 CONECT O2 2 C16 C24 CONECT C24 4 O2 C34 H241 H242 CONECT C11 3 C13 C21 H11 CONECT C13 3 C7 C11 C15 CONECT C15 3 C13 C32 H15 CONECT C32 3 C15 C19 H32 CONECT C19 3 C32 C21 O3 CONECT C21 3 C11 C19 H21 CONECT O3 2 C19 C25 CONECT C25 4 O3 C33 H251 H252 CONECT C17 4 C23 C27 H171 H172 CONECT C23 4 C17 C26 H231 H232 CONECT C26 4 C23 N2 H261 H262 CONECT N2 3 C26 C27 C33 CONECT C27 4 C17 N2 H271 H272 CONECT C22 4 N3 C30 H221 H222 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C22 C29 H301 H302 CONECT C33 4 C25 N2 H331 H332 CONECT C34 4 C24 N3 H341 H342 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H32 1 C32 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HO1 1 O1 END HET BT3 76 HETNAM BT3 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLID HETNAM 2 BT3 IN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL FORMUL BT3 C32 H37 N3 O3 S1 RESIDUE BT5 66 CONECT CBB 3 OBB OCB CAB CONECT OBB 2 CBB P CONECT OCB 1 CBB CONECT CAB 4 CBB C9B H101 H102 CONECT C9B 4 CAB C8B H9B1 H9B2 CONECT C8B 4 C9B C7B H8B1 H8B2 CONECT C7B 4 C8B C2B H7B1 H7B2 CONECT C2B 4 C7B S1B C4B H2B CONECT S1B 2 C2B C6B CONECT C6B 4 S1B C5B H6B1 H6B2 CONECT C5B 4 C6B N1B C4B H5B CONECT N1B 3 C5B C3B H1B CONECT C3B 3 N1B O3B N2B CONECT O3B 1 C3B CONECT N2B 3 C3B C4B H4 CONECT C4B 4 C2B C5B N2B H4B CONECT P 4 OBB OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H101 1 CAB CONECT H102 1 CAB CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H2B 1 C2B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B 1 C5B CONECT H1B 1 N1B CONECT H4 1 N2B CONECT H4B 1 C4B CONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET BT5 66 HETNAM BT5 BIOTINYL-5-AMP FORMUL BT5 C20 H28 N7 O9 P1 S1 RESIDUE BTA 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1 HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET BTA 19 HETNAM BTA 4-DEMETHYL-LEUCINE FORMUL BTA C5 H11 N1 O2 RESIDUE BTB 33 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 C4 N CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT C4 4 C2 O4 H41 H42 CONECT O4 2 C4 HO4 CONECT N 3 C2 C5 C7 CONECT C5 4 N C6 H51 H52 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 N C8 H71 H72 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 END HET BTB 33 HETSYN BTB BIS-TRIS BUFFER HETNAM BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE HETNAM 2 BTB -1,3-DIOL FORMUL BTB C8 H19 N1 O5 RESIDUE BTC 14 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET BTC 14 HETSYN BTC BIS-TRIS BUFFER HETNAM BTC CYSTEINE FORMUL BTC C3 H7 N1 O2 S1 RESIDUE BTD 35 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C55 CONECT C55 3 C5 C44 S11 CONECT C44 3 C55 C33 H44 CONECT C33 3 C44 C22 H33 CONECT C22 3 C33 S11 BR CONECT S11 2 C55 C22 CONECT BR 1 C22 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H44 1 C44 CONECT H33 1 C33 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET BTD 35 HETNAM BTD 5-BROMOTHIENYLDEOXYURIDINE FORMUL BTD C13 H13 Br1 N2 O5 S1 RESIDUE BTH 72 CONECT O40 1 C25 CONECT C25 3 O40 N4 C24 CONECT N4 3 C25 C33 HN4 CONECT C33 4 N4 C34 C35 H33 CONECT C34 3 C33 O39 C31 CONECT O39 1 C34 CONECT C31 4 C34 H311 H312 H313 CONECT C35 4 C33 C15 H351 H352 CONECT C15 3 C35 O37 O36 CONECT O37 1 C15 CONECT O36 2 C15 H36 CONECT C24 4 C25 C26 C23 H24 CONECT C26 3 C24 S41 C27 CONECT S41 2 C26 C14 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C14 H28 CONECT C14 3 S41 C28 H14 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C9 H221 H222 CONECT C9 4 C22 C10 H91 H92 CONECT C10 4 C9 N3 H101 H102 CONECT N3 3 C10 C17 HN3 CONECT C17 3 N3 O38 C30 CONECT O38 1 C17 CONECT C30 3 C17 C32 C13 CONECT C32 3 C30 C19 H32 CONECT C19 3 C32 C11 H19 CONECT C13 3 C30 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C19 C12 N2 CONECT N2 3 C11 C20 HN2 CONECT C20 3 N2 N1 C16 CONECT N1 2 C20 C21 CONECT C16 3 C20 N5 H16 CONECT N5 2 C16 C29 CONECT C29 3 N5 C21 C7 CONECT C21 3 N1 C29 C6 CONECT C7 3 C29 C8 H7 CONECT C8 3 C7 C18 H8 CONECT C18 3 C8 C6 H18 CONECT C6 3 C21 C18 H6 CONECT HN4 1 N4 CONECT H33 1 C33 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 O36 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H14 1 C14 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN3 1 N3 CONECT H32 1 C32 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H6 1 C6 END HET BTH 72 HETNAM BTH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-TH HETNAM 2 BTH IOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID FORMUL BTH C30 H31 N5 O5 S1 RESIDUE BTI 31 CONECT C11 3 O11 C10 H11 CONECT O11 1 C11 CONECT C10 4 C11 C9 H102 H103 CONECT C9 4 C10 C8 H92 H93 CONECT C8 4 C9 C7 H82 H83 CONECT C7 4 C8 C2 H72 H73 CONECT C2 4 C7 S1 C4 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 H62 H63 CONECT C5 4 C6 N3 C4 H5 CONECT N3 3 C5 C3 HN3 CONECT C3 3 N3 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT H11 1 C11 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2 1 C2 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT H4 1 C4 END HET BTI 31 HETNAM BTI 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTAN HETNAM 2 BTI AL FORMUL BTI C10 H16 N2 O2 S1 RESIDUE BTL 19 CONECT O1 1 C CONECT C 3 O1 CA H CONECT CA 4 C N HA1 HA2 CONECT N 4 CA C3 C2 C1 CONECT C3 4 N H31 H32 H33 CONECT C2 4 N H21 H22 H23 CONECT C1 4 N H11 H12 H13 CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET BTL 19 HETSYN BTL [FORMYLMETHYL]TRIMETHYL-AMMONIUM, N,N,N-TRIMETHYL AMMON HETSYN 2 BTL IUM ACETALDEHYDE HETNAM BTL BETAINE ALDEHYDE FORMUL BTL C5 H12 N1 O1 1+ RESIDUE BTN 32 CONECT C11 3 O11 O12 C10 CONECT O11 1 C11 CONECT O12 2 C11 HO2 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C2 H71 H72 CONECT C2 4 C7 S1 C4 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C3 HN1 CONECT C3 3 N1 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT HO2 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 END HET BTN 32 HETNAM BTN BIOTIN FORMUL BTN C10 H16 N2 O3 S1 RESIDUE BTO 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT N 3 C3 O O1 CONECT O 1 N CONECT O1 1 N CONECT C7 3 C5 N1 N2 CONECT N1 2 C7 C8 CONECT C8 3 N1 C9 O15 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 H14 CONECT O15 2 C8 N2 CONECT N2 2 C7 O15 CONECT H14 1 O14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 END HET BTO 31 HETNAM BTO 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID FORMUL BTO C12 H11 N3 O5 RESIDUE BTP 25 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 C' H2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C' 4 C2 S' H'1 H'2 CONECT S' 2 C' HS' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H'1 1 C' CONECT H'2 1 C' CONECT HS' 1 S' END HET BTP 25 HETNAM BTP 2-THIOMETHYL-3-PHENYLPROPANOIC ACID FORMUL BTP C10 H12 O2 S1 RESIDUE BTQ 32 CONECT C11 3 O11 O12 C10 CONECT O11 1 C11 CONECT O12 2 C11 HO2 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C2 H71 H72 CONECT C2 4 C7 S1 C4 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C3 HN1 CONECT C3 3 N1 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT HO2 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 END HET BTQ 32 HETSYN BTQ 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL HETSYN 2 BTQ -4-YL]PENTANOIC ACID HETNAM BTQ EPI-BIOTIN FORMUL BTQ C10 H16 N2 O3 S1 RESIDUE BTR 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 BR2 CZ2 CONECT BR2 1 CH2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HZ2 1 CZ2 END HET BTR 27 HETNAM BTR 6-BROMO-TRYPTOPHAN FORMUL BTR C11 H11 Br1 N2 O2 RESIDUE BTS 28 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3A H4 CONECT C6 3 C5 C7 H6 CONECT N3 2 C2 C3A CONECT C2 3 N3 S1 S2 CONECT S1 2 C2 C7A CONECT C7A 3 S1 C3A C7 CONECT C3A 3 C4 N3 C7A CONECT C7 3 C6 C7A H7 CONECT S2 2 C2 C1 CONECT C1 4 S2 C8 H11 H12 CONECT C8 4 C1 C9 H81 H82 CONECT C9 4 C8 S3 H91 H92 CONECT S3 4 C9 O2 O3 O4 CONECT O2 1 S3 CONECT O3 1 S3 CONECT O4 2 S3 HO4 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO4 1 O4 END HET BTS 28 HETNAM BTS 3-(2-BENZOTHIAZOLYLTHIO)-1-PROPANESULFONIC ACID FORMUL BTS C10 H11 N1 O3 S3 RESIDUE BTT 16 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET BTT 16 HETNAM BTT BENZENE-1,2,4,5-TETROL FORMUL BTT C6 H6 O4 RESIDUE BTX 67 CONECT P 4 O1P O2P O5' OBB CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H4 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CBB 4 OBB CAB H111 H112 CONECT OBB 2 P CBB CONECT CAB 4 CBB C9B H101 H102 CONECT C9B 4 CAB C8B H9B1 H9B2 CONECT C8B 4 C9B C7B H8B1 H8B2 CONECT C7B 4 C8B C2B H7B1 H7B2 CONECT C2B 4 C7B S1B C4B H2B CONECT S1B 2 C2B C6B CONECT C6B 4 S1B C5B H6B1 H6B2 CONECT C5B 4 C6B N1B C4B H5B CONECT N1B 3 C5B C3B H1B CONECT C3B 3 N1B O3B N2B CONECT O3B 1 C3B CONECT N2B 3 C3B C4B H2 CONECT C4B 4 C2B C5B N2B H4B CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H4 1 C2 CONECT H111 1 CBB CONECT H112 1 CBB CONECT H101 1 CAB CONECT H102 1 CAB CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H2B 1 C2B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B 1 C5B CONECT H1B 1 N1B CONECT H2 1 N2B CONECT H4B 1 C4B END HET BTX 67 HETSYN BTX BIOTINOL-5-AMP HETNAM BTX ((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY- HETNAM 2 BTX TETRAHYDROFURAN-2-YL)METHYL 5-((3AS,4S,6AR)-2-OXO-HEXAH HETNAM 3 BTX YDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTYL HYDROGEN PHOS HETNAM 4 BTX PHATE FORMUL BTX C20 H30 N7 O8 P1 S1 RESIDUE BU1 16 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O6 H41 H42 CONECT O5 2 C1 HO5 CONECT O6 2 C4 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET BU1 16 HETNAM BU1 1,4-BUTANEDIOL FORMUL BU1 C4 H10 O2 RESIDUE BU2 16 CONECT C1 4 O1 C2 HC11 HC12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 HC41 HC42 HC43 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HO1 1 O1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 END HET BU2 16 HETNAM BU2 1,3-BUTANEDIOL FORMUL BU2 C4 H10 O2 RESIDUE BU3 16 CONECT O6 2 C3 HO6 CONECT C3 4 O6 C4 C2 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C2 4 C3 O5 C1 H2 CONECT O5 2 C2 HO5 CONECT C1 4 C2 H11 H12 H13 CONECT HO6 1 O6 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H2 1 C2 CONECT HO5 1 O5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET BU3 16 HETNAM BU3 (R,R)-2,3-BUTANEDIOL FORMUL BU3 C4 H10 O2 RESIDUE BUA 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O1 O2 CONECT O1 1 C4 CONECT O2 2 C4 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET BUA 14 HETNAM BUA BUTANOIC ACID FORMUL BUA C4 H8 O2 RESIDUE BUB 18 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C6 H21 H22 CONECT C6 4 C2 C9 H61 H62 CONECT C9 4 C6 B12 H91 H92 CONECT B12 3 C9 O15 O16 CONECT O15 2 B12 HO15 CONECT O16 2 B12 HO16 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO15 1 O15 CONECT HO16 1 O16 END HET BUB 18 HETNAM BUB 1-BUTANE BORONIC ACID FORMUL BUB C4 H11 B1 O2 RESIDUE BUC 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HXT 1 OXT END HET BUC 27 HETNAM BUC S,S-BUTYLTHIOCYSTEINE FORMUL BUC C7 H15 N1 O2 S2 RESIDUE BUG 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C HN21 HN22 CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET BUG 23 HETNAM BUG TERT-LEUCYL AMINE FORMUL BUG C6 H14 N2 O1 RESIDUE BUI 73 CONECT O9 1 C3 CONECT C3 3 O9 O8 C2 CONECT O8 1 C3 CONECT C2 4 C3 C5 H21 H22 CONECT C5 4 C2 C10 N4 H5 CONECT C10 4 C5 N6 H101 H102 CONECT N6 4 C10 C14 C13 C12 CONECT C14 4 N6 H141 H142 H143 CONECT C13 4 N6 H131 H132 H133 CONECT C12 4 N6 H121 H122 H123 CONECT N4 3 C5 C1 HN4 CONECT C1 3 N4 O7 N11 CONECT O7 1 C1 CONECT N11 3 C1 C15 H11 CONECT C15 4 N11 C16 H151 H152 CONECT C16 4 C15 C24 H161 H162 CONECT C24 4 C16 C26 H241 H242 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C19 H271 H272 CONECT C19 4 C27 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C25 H231 H232 CONECT C25 4 C23 C18 H251 H252 CONECT C18 4 C25 C17 H181 H182 CONECT C17 4 C18 C28 H171 H172 CONECT C28 4 C17 H281 H282 H283 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN4 1 N4 CONECT H11 1 N11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET BUI 73 HETSYN BUI ST1326, (R)-N-TETRADECYLCARBAMOYL-AMINOCARNITINE HETNAM BUI (3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLA HETNAM 2 BUI MMONIO)BUTANOATE FORMUL BUI C22 H45 N3 O3 RESIDUE BUJ 74 CONECT O14 1 C7 CONECT C7 3 O14 O13 C4 CONECT O13 1 C7 CONECT C4 4 C7 C1 H41 H42 CONECT C1 4 C4 C3 N2 H1 CONECT C3 4 C1 N6 H31 H32 CONECT N6 4 C3 C12 C11 C10 CONECT C12 4 N6 H121 H122 H123 CONECT C11 4 N6 H111 H112 H113 CONECT C10 4 N6 H101 H102 H103 CONECT N2 3 C1 C5 H2 CONECT C5 3 N2 O9 C8 CONECT O9 1 C5 CONECT C8 4 C5 C15 H81 H82 CONECT C15 4 C8 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET BUJ 74 HETSYN BUJ (3R)-3-(palmitoylamino)-4-(trimethylammonio)butanoate HETNAM BUJ (3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoat HETNAM 2 BUJ e FORMUL BUJ C23 H46 N2 O3 RESIDUE BUK 85 CONECT CX 4 CY CZ OX HX CONECT CY 4 CX N02 C06 HY CONECT CZ 4 CX N13 S16 HZ CONECT OX 2 CX HOX CONECT N02 3 CY C19 H02 CONECT C06 4 CY C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 NP2 CONECT N11 3 C10 H111 H112 CONECT NP2 2 C10 HP2 CONECT N13 3 CZ C14 H13 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 S16 H15 CONECT S16 2 CZ C15 CONECT N17 3 C18 C26 H17 CONECT C18 4 N17 C19 C21 H18 CONECT C19 3 N02 C18 O20 CONECT O20 1 C19 CONECT C21 4 C18 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT N24 3 C25 C32 H24 CONECT C25 4 N24 C26 C28 H25 CONECT C26 3 N17 C25 O27 CONECT O27 1 C26 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 H311 H312 CONECT C32 3 N24 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 H34 CONECT C35 4 N34 C36 C43 H35 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 BR CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT BR 1 C39 CONECT C43 4 C35 H431 H432 H433 CONECT HX 1 CX CONECT HY 1 CY CONECT HZ 1 CZ CONECT HOX 1 OX CONECT H02 1 N02 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 N09 CONECT H111 1 N11 CONECT H112 1 N11 CONECT HP2 1 NP2 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H34 1 N34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET BUK 85 HETSYN BUK N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-ALPHA-KE HETSYN 2 BUK TOTHIAZOLE HETNAM BUK N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPA HETNAM 2 BUK RAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHY HETNAM 3 BUK DRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE FORMUL BUK C27 H42 Br1 N9 O5 S1 RESIDUE BUL 64 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 O20 H2 CONECT C3 4 C2 C4 N16 H3 CONECT C4 4 C3 C5 O15 H4 CONECT C5 4 C4 C6 O14 H5 CONECT C6 4 O1 C5 C12 H6 CONECT N7 3 C8 C11 H7 CONECT C8 4 N7 C9 C23 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 O20 H10 CONECT C11 4 N7 C10 C21 H11 CONECT C12 4 C6 O13 H121 H122 CONECT O13 2 C12 H13 CONECT O14 2 C5 S32 CONECT O15 2 C4 H15 CONECT N16 3 C3 C17 H16 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 H191 H192 H193 CONECT O20 2 C2 C10 CONECT C21 4 C11 O22 H211 H212 CONECT O22 2 C21 H22 CONECT C23 3 C8 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 H25 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C26 S28 H271 H272 CONECT S28 4 C27 O29 O30 O31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT O31 2 S28 H31 CONECT S32 4 O14 O33 O34 O35 CONECT O33 1 S32 CONECT O34 1 S32 CONECT O35 2 S32 H35 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 O13 CONECT H15 1 O15 CONECT H16 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 O22 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H31 1 O31 CONECT H35 1 O35 END HET BUL 64 HETNAM BUL BULGECIN A FORMUL BUL C16 H29 N3 O14 S2 RESIDUE BUM 26 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT CB 4 CG2 CG3 CA CG1 CONECT CA 4 CB C N HA CONECT CG1 4 CB HG11 HG12 HG13 CONECT C 3 CA O N2 CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT N2 3 C CN2 H2 CONECT CN2 4 N2 HN21 HN22 HN23 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 N2 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 END HET BUM 26 HETNAM BUM 2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE FORMUL BUM C7 H16 N2 O1 RESIDUE BUQ 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 HO51 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO51 1 O5 END HET BUQ 14 HETNAM BUQ 4-HYDROXY-2-BUTANONE FORMUL BUQ C4 H8 O2 RESIDUE BUT 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET BUT 14 HETNAM BUT BUTYL GROUP FORMUL BUT C4 H10 RESIDUE BV1 152 CONECT N9 3 C38 C32 HN9 CONECT C38 3 N9 O12 C39 CONECT O12 1 C38 CONECT C39 3 C38 C44 C40 CONECT C44 3 C39 C43 H44 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 N10 C42 CONECT N10 3 C41 O15 O14 CONECT O15 1 N10 CONECT O14 1 N10 CONECT C42 3 C41 C43 H42 CONECT C43 3 C44 C42 O13 CONECT O13 2 C43 C45 CONECT C45 4 O13 O16 C49 H45 CONECT O16 2 C45 C46 CONECT C46 4 O16 C50 C47 H46 CONECT C50 4 C46 O20 H501 H502 CONECT O20 2 C50 H20 CONECT C47 4 C46 O17 C48 H47 CONECT O17 2 C47 H17 CONECT C48 4 C47 O18 C49 H48 CONECT O18 2 C48 H18 CONECT C49 4 C45 C48 O19 H49 CONECT O19 2 C49 H19 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11A H12 CONECT C2 4 C1 O2 C37 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C35 H3 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C4 C8 H9 CONECT N1 3 C8 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C10 3 C6 O6 N2 CONECT O6 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 C16 C18 CONECT C16 4 N4 C17 H161 H162 CONECT C17 4 N3 C16 H171 H172 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT N5 3 C20 C21 HN5 CONECT C21 3 N5 C22 C34 CONECT C22 3 C21 N6 C33 CONECT N6 3 C22 C23 HN6 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N7 H251 H252 CONECT N7 3 C25 C26 C29 CONECT C26 4 N7 C27 H261 H262 CONECT C27 4 C26 N8 H271 H272 CONECT N8 3 C27 C28 C30 CONECT C28 4 N8 C29 H281 H282 CONECT C29 4 N7 C28 H291 H292 CONECT C30 4 N8 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N9 C31 H321 H322 CONECT C33 3 C22 O7 C34 CONECT O7 1 C33 CONECT C34 3 C21 C33 O8 CONECT O8 1 C34 CONECT C35 4 C3 O9 C36 H35 CONECT O9 2 C35 HO9 CONECT C36 4 C35 O10 C37 H36 CONECT O10 2 C36 H10 CONECT C37 4 C2 C36 O11 H37 CONECT O11 2 C37 H11 CONECT HN9 1 N9 CONECT H44 1 C44 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H20 1 O20 CONECT H47 1 C47 CONECT H17 1 O17 CONECT H48 1 C48 CONECT H18 1 O18 CONECT H49 1 C49 CONECT H19 1 O19 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT HO9 1 O9 CONECT H36 1 C36 CONECT H10 1 O10 CONECT H37 1 C37 CONECT H11 1 O11 END HET BV1 152 HETSYN BV1 BV1 HETNAM BV1 [3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO] HETNAM 2 BV1 -PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NI HETNAM 3 BV1 TRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPER HETNAM 4 BV1 AZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE FORMUL BV1 C50 H72 N10 O20 RESIDUE BV2 163 CONECT O20 2 C48 H20 CONECT C48 4 O20 C47 C49 H48 CONECT C47 4 C48 O19 C46 H47 CONECT O19 2 C47 H19 CONECT C46 4 C47 O18 C50 H46 CONECT O18 2 C46 H18 CONECT C50 4 C46 C51 O21 H50 CONECT C51 4 C50 O22 H511 H512 CONECT O22 2 C51 H22 CONECT O21 2 C50 C49 CONECT C49 4 C48 O21 O15 H49 CONECT O15 2 C49 C44 CONECT C44 3 O15 C45 C43 CONECT C45 3 C44 C40 H45 CONECT C43 3 C44 C42 H43 CONECT C42 3 C43 N11 C41 CONECT N11 3 C42 O17 O16 CONECT O17 1 N11 CONECT O16 1 N11 CONECT C41 3 C42 C40 H41 CONECT C40 3 C45 C41 C39 CONECT C39 3 C40 O14 N10 CONECT O14 1 C39 CONECT N10 3 C39 C35 H10 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11A H12A CONECT C2 4 C1 O2 C38 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C36 H3 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C4 C8 H9 CONECT N1 3 C8 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C10 3 C6 O6 N2 CONECT O6 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 C16 C18 CONECT C16 4 N4 C17 H161 H162 CONECT C17 4 N3 C16 H171 H172 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT N5 3 C20 C21 HN5 CONECT C21 3 N5 O7 O8 CONECT O7 1 C21 CONECT O8 2 C21 C22 CONECT C22 4 O8 C23 H221 H222 CONECT C23 4 C22 N6 C24 H23 CONECT N6 3 C23 HN61 HN62 CONECT C24 4 C23 O9 H241 H242 CONECT O9 2 C24 C25 CONECT C25 3 O9 O10 N7 CONECT O10 1 C25 CONECT N7 3 C25 C26 HN7 CONECT C26 4 N7 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 N8 H281 H282 CONECT N8 3 C28 C29 C32 CONECT C29 4 N8 C30 H291 H292 CONECT C30 4 C29 N9 H301 H302 CONECT N9 3 C30 C31 C33 CONECT C31 4 N9 C32 H311 H312 CONECT C32 4 N8 C31 H321 H322 CONECT C33 4 N9 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 N10 C34 H351 H352 CONECT C36 4 C3 O11 C37 H36 CONECT O11 2 C36 H11 CONECT C37 4 C36 O12 C38 H37 CONECT O12 2 C37 H12 CONECT C38 4 C2 C37 O13 H38 CONECT O13 2 C38 H13 CONECT H20 1 O20 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H19 1 O19 CONECT H46 1 C46 CONECT H18 1 O18 CONECT H50 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H22 1 O22 CONECT H49 1 C49 CONECT H45 1 C45 CONECT H43 1 C43 CONECT H41 1 C41 CONECT H10 1 N10 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN5 1 N5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN7 1 N7 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H11 1 O11 CONECT H37 1 C37 CONECT H12 1 O12 CONECT H38 1 C38 CONECT H13 1 O13 END HET BV2 163 HETSYN BV2 BV2 HETNAM BV2 1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZ HETNAM 2 BV2 OYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONY HETNAM 3 BV2 LOXY)-2-AMINO-PROPANE FORMUL BV2 C51 H79 N11 O22 RESIDUE BV3 195 CONECT O24 2 C60 H24 CONECT C60 4 O24 C59 C61 H60 CONECT C59 4 C60 O23 C58 H59 CONECT O23 2 C59 H23 CONECT C58 4 C59 O22 C62 H58 CONECT O22 2 C58 H22 CONECT C62 4 C58 C63 O25 H62 CONECT C63 4 C62 O26 H631 H632 CONECT O26 2 C63 H26 CONECT O25 2 C62 C61 CONECT C61 4 C60 O25 O19 H61 CONECT O19 2 C61 C56 CONECT C56 3 O19 C57 C55 CONECT C57 3 C56 C52 H57 CONECT C55 3 C56 C54 H55 CONECT C54 3 C55 N15 C53 CONECT N15 3 C54 O21 O20 CONECT O21 1 N15 CONECT O20 1 N15 CONECT C53 3 C54 C52 H53 CONECT C52 3 C57 C53 C51 CONECT C51 3 C52 O18 N14 CONECT O18 1 C51 CONECT N14 3 C51 C43 H14 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11A H12 CONECT C2 4 C1 O2 C50 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C48 H3 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C4 C8 H9 CONECT N1 3 C8 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C10 3 C6 O6 N2 CONECT O6 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 C16 C18 CONECT C16 4 N4 C17 H161 H162 CONECT C17 4 N3 C16 H171 H172 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT N5 3 C20 C21 HN5 CONECT C21 3 N5 C22 C47 CONECT C22 3 C21 N6 C46 CONECT N6 3 C22 C23 HN6 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 C23 N7 H241 H242 CONECT N7 3 C24 C25 HN7 CONECT C25 3 N7 O7 O8 CONECT O7 1 C25 CONECT O8 2 C25 C26 CONECT C26 4 O8 C27 H261 H262 CONECT C27 4 C26 N8 C28 H27 CONECT N8 3 C27 HN81 HN82 CONECT C28 4 C27 O9 H281 H282 CONECT O9 2 C28 C29 CONECT C29 3 O9 O10 N9 CONECT O10 1 C29 CONECT N9 3 C29 C30 HN9 CONECT C30 4 N9 C31 H301 H302 CONECT C31 4 C30 N10 H311 H312 CONECT N10 3 C31 C32 H10 CONECT C32 3 N10 C33 C45 CONECT C33 3 C32 N11 C44 CONECT N11 3 C33 C34 H11 CONECT C34 4 N11 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N12 H361 H362 CONECT N12 3 C36 C37 C40 CONECT C37 4 N12 C38 H371 H372 CONECT C38 4 C37 N13 H381 H382 CONECT N13 3 C38 C39 C41 CONECT C39 4 N13 C40 H391 H392 CONECT C40 4 N12 C39 H401 H402 CONECT C41 4 N13 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 N14 C42 H431 H432 CONECT C44 3 C33 O11 C45 CONECT O11 1 C44 CONECT C45 3 C32 C44 O12 CONECT O12 1 C45 CONECT C46 3 C22 O13 C47 CONECT O13 1 C46 CONECT C47 3 C21 C46 O14 CONECT O14 1 C47 CONECT C48 4 C3 O15 C49 H48 CONECT O15 2 C48 H15 CONECT C49 4 C48 O16 C50 H49 CONECT O16 2 C49 H16 CONECT C50 4 C2 C49 O17 H50 CONECT O17 2 C50 H17 CONECT H24 1 O24 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H23 1 O23 CONECT H58 1 C58 CONECT H22 1 O22 CONECT H62 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H26 1 O26 CONECT H61 1 C61 CONECT H57 1 C57 CONECT H55 1 C55 CONECT H53 1 C53 CONECT H14 1 N14 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN7 1 N7 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN9 1 N9 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H48 1 C48 CONECT H15 1 O15 CONECT H49 1 C49 CONECT H16 1 O16 CONECT H50 1 C50 CONECT H17 1 O17 END HET BV3 195 HETSYN BV3 BV3 HETNAM BV3 1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BEN HETNAM 2 BV3 ZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOX HETNAM 3 BV3 O-CYCLOBUTENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO HETNAM 4 BV3 -PROPANE FORMUL BV3 C63 H91 N15 O26 RESIDUE BV4 249 CONECT O31 2 C73 H31 CONECT C73 4 O31 C72 C74 H73 CONECT C72 4 C73 O30 C71 H72 CONECT O30 2 C72 H30 CONECT C71 4 C72 O29 C70 H71 CONECT O29 2 C71 H29 CONECT C70 4 C71 C75 O28 H70 CONECT C75 4 C70 O32 H751 H752 CONECT O32 2 C75 H32 CONECT O28 2 C70 C74 CONECT C74 4 C73 O28 O25 H74 CONECT O25 2 C74 C66 CONECT C66 3 O25 C65 C67 CONECT C65 3 C66 C64 H65 CONECT C67 3 C66 C68 H67 CONECT C68 3 C67 N14 C69 CONECT N14 3 C68 O27 O26 CONECT O27 1 N14 CONECT O26 1 N14 CONECT C69 3 C68 C64 H69 CONECT C64 3 C65 C69 C13 CONECT C13 3 C64 O24 N13 CONECT O24 1 C13 CONECT N13 3 C13 C60 H13 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11A H12 CONECT C2 4 C1 O2 C79 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C77 H3 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C4 C8 H9 CONECT N1 3 C8 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C10 3 C6 O6 N2 CONECT O6 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C14 H121 H122 CONECT C14 4 C12 N3 H141 H142 CONECT N3 3 C14 C15 C18 CONECT C15 4 N3 C16 H151 H152 CONECT C16 4 C15 N4 H161 H162 CONECT N4 3 C16 C17 C19 CONECT C17 4 N4 C18 H171 H172 CONECT C18 4 N3 C17 H181 H182 CONECT C19 4 N4 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N5 H211 H212 CONECT N5 3 C21 C22 HN5 CONECT C22 3 N5 C23 C76 CONECT C23 3 C22 N6 C63 CONECT N6 3 C23 C24 HN6 CONECT C24 4 N6 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O7 H261 H262 CONECT O7 2 C26 C27 CONECT C27 4 O7 C28 H271 H272 CONECT C28 4 C27 O8 H281 H282 CONECT O8 2 C28 C29 CONECT C29 4 O8 C30 H291 H292 CONECT C30 4 C29 O9 H301 H302 CONECT O9 2 C30 C31 CONECT C31 4 O9 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 N7 H331 H332 CONECT N7 3 C33 C34 HN7 CONECT C34 3 N7 O10 O11 CONECT O10 1 C34 CONECT O11 2 C34 C35 CONECT C35 4 O11 C36 H351 H352 CONECT C36 4 C35 N8 C37 H36 CONECT N8 3 C36 HN81 HN82 CONECT C37 4 C36 O12 H371 H372 CONECT O12 2 C37 C38 CONECT C38 3 O12 O13 N9 CONECT O13 1 C38 CONECT N9 3 C38 C39 HN9 CONECT C39 4 N9 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 O14 H411 H412 CONECT O14 2 C41 C42 CONECT C42 4 O14 C43 H421 H422 CONECT C43 4 C42 O15 H431 H432 CONECT O15 2 C43 C44 CONECT C44 4 O15 C45 H441 H442 CONECT C45 4 C44 O16 H451 H452 CONECT O16 2 C45 C46 CONECT C46 4 O16 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 N10 H481 H482 CONECT N10 3 C48 C49 H10 CONECT C49 3 N10 C50 C62 CONECT C50 3 C49 N11 C61 CONECT N11 3 C50 C51 H11 CONECT C51 4 N11 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 N12 H531 H532 CONECT N12 3 C53 C54 C57 CONECT C54 4 N12 C55 H541 H542 CONECT C55 4 C54 N15 H551 H552 CONECT N15 3 C55 C56 C58 CONECT C56 4 N15 C57 H561 H562 CONECT C57 4 N12 C56 H571 H572 CONECT C58 4 N15 C59 H581 H582 CONECT C59 4 C58 C60 H591 H592 CONECT C60 4 N13 C59 H601 H602 CONECT C61 3 C50 O17 C62 CONECT O17 1 C61 CONECT C62 3 C49 C61 O18 CONECT O18 1 C62 CONECT C63 3 C23 O19 C76 CONECT O19 1 C63 CONECT C76 3 C22 C63 O20 CONECT O20 1 C76 CONECT C77 4 C3 O21 C78 H77 CONECT O21 2 C77 H21 CONECT C78 4 C77 O22 C79 H78 CONECT O22 2 C78 H22 CONECT C79 4 C2 C78 O23 H79 CONECT O23 2 C79 H23 CONECT H31 1 O31 CONECT H73 1 C73 CONECT H72 1 C72 CONECT H30 1 O30 CONECT H71 1 C71 CONECT H29 1 O29 CONECT H70 1 C70 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H32 1 O32 CONECT H74 1 C74 CONECT H65 1 C65 CONECT H67 1 C67 CONECT H69 1 C69 CONECT H13 1 N13 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN7 1 N7 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HN9 1 N9 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H77 1 C77 CONECT H21 1 O21 CONECT H78 1 C78 CONECT H22 1 O22 CONECT H79 1 C79 CONECT H23 1 O23 END HET BV4 249 HETSYN BV4 BV4 HETNAM BV4 1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY HETNAM 2 BV4 )-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4 HETNAM 3 BV4 -DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPY HETNAM 4 BV4 L-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE FORMUL BV4 C79 H123 N15 O32 RESIDUE BVA 23 CONECT C14 3 O10 N13 C15 CONECT C17 3 C18 C15 H17 CONECT C19 3 C20 C18 H19 CONECT C21 3 C20 C15 H21 CONECT C20 3 C19 C21 H20 CONECT C18 3 C17 C19 H18 CONECT O8 2 N13 V16 CONECT O9 2 V16 HO9 CONECT O10 2 C14 V16 CONECT O11 2 V16 HO11 CONECT O12 2 V16 HO12 CONECT N13 3 C14 O8 HN13 CONECT C15 3 C14 C17 C21 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HN13 1 N13 END HET BVA 23 HETNAM BVA TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO]VANADATE FORMUL BVA C7 H9 N1 O5 V1 RESIDUE BVC 14 CONECT C1 3 S2 C5 H1 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 4 C4 N7 H61 H62 CONECT N7 3 C6 HN71 HN72 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET BVC 14 HETSYN BVC 3-THIENYLMETHYLAMINE HETNAM BVC 1-THIEN-3-YLMETHANAMINE FORMUL BVC C5 H7 N1 S1 RESIDUE BVD 32 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 3 C5 C5B H5A CONECT C5B 3 C5A BR H5B CONECT BR 1 C5B CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET BVD 32 HETNAM BVD 5-BROMOVINYLDEOXYURIDINE FORMUL BVD C11 H13 Br1 N2 O5 RESIDUE BVF 16 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 N7 CONECT N6 2 C1 C5 CONECT N7 3 C5 HN71 HN72 CONECT C8 4 C3 H81 H82 H83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET BVF 16 HETSYN BVF 2-AMINO-4-PICOLINE HETNAM BVF 4-METHYLPYRIDIN-2-AMINE FORMUL BVF C6 H8 N2 RESIDUE BVG 13 CONECT O7 2 C6 HO7 CONECT C6 4 O7 C4 H61 H62 CONECT C4 3 C6 N5 N3 CONECT N5 2 C4 C1 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 C1 H2 CONECT C1 3 N5 C2 H1 CONECT HO7 1 O7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H2 1 C2 CONECT H1 1 C1 END HET BVG 13 HETNAM BVG 1H-IMIDAZOL-2-YLMETHANOL FORMUL BVG C4 H6 N2 O1 RESIDUE BVL 47 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 O25 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O24 1 C9 CONECT C9 3 O24 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C1 H7 CONECT C1 3 C2 C6 C7 CONECT C3 3 C2 C4 H3 CONECT O25 2 C4 HO25 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 O23 C12 CONECT O23 2 C11 HO23 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O21 C14 CONECT O21 2 C13 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 4 C14 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C20 C19 CONECT C20 4 C18 H20 H20A H20B CONECT C19 4 C18 H19 H19A H19B CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H3 1 C3 CONECT HO25 1 O25 CONECT HO23 1 O23 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET BVL 47 HETSYN BVL (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl HETSYN 2 BVL ]-3-(4-hydroxyphenyl)prop-2-en-1-one HETNAM BVL (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)ph HETNAM 2 BVL enyl]-3-(4-hydroxyphenyl)prop-2-en-1-one FORMUL BVL C21 H22 O4 RESIDUE BVP 37 CONECT O3' 2 C3' H3' CONECT C3' 4 O3' C2' C4' H1 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5A C4 CONECT C5A 3 C5 C5B H5A CONECT C5B 3 C5A BR H5B CONECT BR 1 C5B CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H3' 1 O3' CONECT H1 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H6 1 C6 CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT HN3 1 N3 END HET BVP 37 HETSYN BVP BVDU-MP HETNAM BVP (E)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL BVP C11 H14 Br1 N2 O8 P1 RESIDUE BW2 53 CONECT O22 2 C22 H22 CONECT C22 3 O22 O23 C21 CONECT O23 1 C22 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C18 H201 H202 CONECT C18 4 C20 N C19 H18 CONECT N 3 C18 C17 HN CONECT C17 3 N O17 C11 CONECT O17 1 C17 CONECT C11 3 C17 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 S10 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT S10 4 C14 O2 O1 N9 CONECT O2 1 S10 CONECT O1 1 S10 CONECT N9 3 S10 C6 HN9 CONECT C6 3 N9 C5 C7 CONECT C5 3 C6 C4A H5 CONECT C4A 3 C5 C8A C4 CONECT C8A 3 C4A N1 C8 CONECT N1 2 C8A C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 C4A N3 O4 CONECT O4 1 C4 CONECT C8 3 C8A C7 H8 CONECT C7 3 C6 C8 H7 CONECT C19 3 C18 O19 O20 CONECT O19 1 C19 CONECT O20 2 C19 H20 CONECT H22 1 O22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H18 1 C18 CONECT HN 1 N CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H20 1 O20 END HET BW2 53 HETSYN BW2 BW2315U89UC HETNAM BW2 N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)AMINO] HETNAM 2 BW2 SULFONYL}BENZOYL)GLUTAMIC ACID FORMUL BW2 C20 H19 N5 O8 S1 RESIDUE BWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 BR5 C6 CONECT BR5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 H81 H82 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H92O CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H81 1 N8 CONECT H82 1 N8 CONECT H92O 1 O92 END HET BWD 23 HETSYN BWD BROMO-WILLARDIINE HETNAM BWD 2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1 HETNAM 2 BWD -YL)-PROPIONIC ACID FORMUL BWD C7 H8 Br1 N3 O4 RESIDUE BWP 53 CONECT C22 4 O21 C23 H221 H222 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 N5 N14 CONECT C4 3 C3 N5 N7 CONECT C3 3 C2 C4 BR CONECT N5 2 C6 C4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 C12 H13 CONECT C15 3 C16 C20 N14 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C22 C18 CONECT N7 3 C4 C8 H7 CONECT N14 3 C6 C15 H14 CONECT BR 1 C3 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 H271 H272 H273 CONECT O28 2 C23 H28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H14 1 N14 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 END HET BWP 53 HETNAM BWP (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENO HETNAM 2 BWP XY}-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL BWP C21 H24 Br1 N5 O2 RESIDUE BX3 64 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN31 HN32 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 C12 CONECT C9 3 C4 C8 H9 CONECT C10 3 C7 C11 H10 CONECT C11 3 C10 C13 H11 CONECT C12 3 C8 C13 H12 CONECT C13 3 C11 C12 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C22 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C15 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 HO4 CONECT O25 2 C19 C26 CONECT C26 4 O25 C27 C30 H26 CONECT C27 4 C26 C34 H271 H272 CONECT N28 3 C29 C31 C34 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C26 C29 H301 H302 CONECT C31 3 N28 N32 C33 CONECT N32 2 C31 HN3 CONECT C33 4 C31 H331 H332 H333 CONECT C34 4 C27 N28 H341 H342 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO4 1 O24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN3 1 N32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET BX3 64 HETSYN BX3 BX5633 HETNAM BX3 (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDI HETNAM 2 BX3 NO-2-NAPHTHYL)PROPIONIC ACID FORMUL BX3 C27 H30 N4 O3 RESIDUE BXP 36 CONECT O4B 2 C4B HO4B CONECT C4B 4 O4B C3B C5B H4B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C5B 4 C4B O5B H5B1 H5B2 CONECT O5B 2 C5B C1B CONECT C1B 4 C2B O5B O4A H1B CONECT O4A 2 C1B C4A CONECT C4A 4 O4A C3A C5A H4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C5A 4 C4A O5A H5A1 H5A2 CONECT O5A 2 C5A C1A CONECT C1A 4 O5A C2A H1A1 H1A2 CONECT C2A 4 C3A C1A O2A H2A CONECT O2A 2 C2A HO2A CONECT HO4B 1 O4B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H1B 1 C1B CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A END HET BXP 36 HETNAM BXP BETA-D-XYLOBIOPYRANOSE FORMUL BXP C10 H18 O8 RESIDUE BYM 24 CONECT C1 3 N2 C5 O7 CONECT C3 3 N2 S4 O6 CONECT C8 3 C9 C11 O10 CONECT C9 3 C8 C13 O12 CONECT C11 3 C8 C15 H11 CONECT C13 3 C9 C16 H13 CONECT C14 4 O10 O12 F17 F19 CONECT C15 3 C11 C16 C18 CONECT C16 3 C13 C15 H16 CONECT N2 3 C1 C3 HN2 CONECT S4 2 C3 C5 CONECT C5 3 C1 S4 C18 CONECT O6 1 C3 CONECT O7 1 C1 CONECT O10 2 C8 C14 CONECT O12 2 C9 C14 CONECT F17 1 C14 CONECT C18 3 C15 C5 H18 CONECT F19 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H18 1 C18 END HET BYM 24 HETNAM BYM (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1 HETNAM 2 BYM ,3-THIAZOLIDINE-2,4-DIONE FORMUL BYM C11 H5 F2 N1 O4 S1 RESIDUE BYP 53 CONECT C22 4 O21 C23 H221 H222 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 N5 N14 CONECT C4 3 C3 N5 N7 CONECT C3 3 C2 C4 BR CONECT N5 2 C6 C4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 C12 H13 CONECT C15 3 C16 C20 N14 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C22 C18 CONECT N7 3 C4 C8 H7 CONECT N14 3 C6 C15 H14 CONECT BR 1 C3 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 H271 H272 H273 CONECT O28 2 C23 H28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H14 1 N14 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 END HET BYP 53 HETNAM BYP (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENO HETNAM 2 BYP XY}-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL BYP C21 H24 Br1 N5 O2 RESIDUE BYS 43 CONECT C1 4 C2 C5 C12 HC11 CONECT C2 3 C1 O3 O4 CONECT O3 1 C2 CONECT O4 2 C2 HXT1 CONECT C5 4 C1 C6 HC51 HC52 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C7 C9 HC81 CONECT C9 3 C8 C10 HC91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C6 C10 H111 CONECT C12 4 C1 C13 C16 H121 CONECT C13 3 C12 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 HXT2 CONECT C16 4 C12 C17 H161 H162 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 O20 C23 CONECT O20 2 C19 C21 CONECT C21 4 O20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 3 C19 O22 C24 CONECT C24 3 C23 C25 H241 CONECT C25 3 C17 C24 H251 CONECT HC11 1 C1 CONECT HXT1 1 O4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT HC91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT HXT2 1 O15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H251 1 C25 END HET BYS 43 HETNAM BYS 2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID FORMUL BYS C19 H18 O6 RESIDUE BZ1 44 CONECT C3 4 C4 C2 H31 H32 CONECT C9 3 C10 C11 C8 CONECT C10 3 C9 S2 S3 CONECT C11 4 C9 C12 N1 H11 CONECT C12 4 C11 N3 H121 H122 CONECT S1 4 N2 O3 O4 C7 CONECT C4 4 C3 O1 H41 H42 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 C5 N1 H61 H62 CONECT S2 2 C10 C7 CONECT N2 3 S1 HN21 HN22 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C7 3 S1 S2 C8 CONECT C8 3 C9 C7 H8 CONECT S3 4 C10 O2 O5 N3 CONECT O2 1 S3 CONECT O5 1 S3 CONECT N3 3 C12 S3 C2 CONECT N1 3 C11 C6 HN1 CONECT C2 4 C3 N3 H21 H22 CONECT O1 2 C4 C1 CONECT C1 4 O1 H11A H12 H13 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET BZ1 44 HETNAM BZ1 (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIEN HETNAM 2 BZ1 O[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL BZ1 C12 H21 N3 O5 S3 RESIDUE BZA 37 CONECT C4C 4 C9C C4A H4C1 H4C2 CONECT C9C 4 C4C O3 C8B H9C CONECT O3 2 C9C H3 CONECT C8B 4 C9C O2 C3B H8B CONECT O2 2 C8B HO2 CONECT C3B 4 C8B O1 C3A H3B CONECT O1 2 C3B H1 CONECT C3A 3 C3B C2A C4A CONECT C2A 3 C3A C1A H2A CONECT C4A 3 C4C C3A C4B CONECT C1A 3 C2A C11 H1A CONECT C5A 3 C4B C5B H5A CONECT C4B 3 C4A C5A C11 CONECT C6A 3 C7A C5B H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C9A H8A CONECT C5B 3 C5A C6A C9B CONECT C9B 3 C5B C9A C10 CONECT C11 3 C1A C4B C10 CONECT C9A 3 C8A C9B H9A CONECT C10 3 C9B C11 H10 CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H9C 1 C9C CONECT H3 1 O3 CONECT H8B 1 C8B CONECT HO2 1 O2 CONECT H3B 1 C3B CONECT H1 1 O1 CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H10 1 C10 END HET BZA 37 HETNAM BZA 1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL FORMUL BZA C18 H16 O3 RESIDUE BZB 19 CONECT B 3 O1 O2 C1 CONECT O1 2 B HO11 CONECT O2 2 B HO21 CONECT C1 3 B C2 S CONECT C2 3 C1 C3 HC21 CONECT C8 3 C3 C7 S CONECT C3 3 C2 C8 C4 CONECT C7 3 C8 C6 HC71 CONECT S 2 C1 C8 CONECT C4 3 C3 C5 HC41 CONECT C6 3 C7 C5 HC61 CONECT C5 3 C4 C6 HC51 CONECT HO11 1 O1 CONECT HO21 1 O2 CONECT HC21 1 C2 CONECT HC71 1 C7 CONECT HC41 1 C4 CONECT HC61 1 C6 CONECT HC51 1 C5 END HET BZB 19 HETNAM BZB BENZO[B]THIOPHENE-2-BORONIC ACID FORMUL BZB C8 H7 B1 O2 S1 RESIDUE BZC 33 CONECT C1 3 N2 C5 C4 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 C19 CONECT N4 3 C3 C5 HN4 CONECT C5 3 C1 N4 C7 CONECT C7 3 C5 C6 H7 CONECT C4 3 C1 C2 C8 CONECT C19 3 C3 C11 C12 CONECT C2 3 C4 C6 H2 CONECT C6 3 C7 C2 H6 CONECT C8 3 C4 N1 O1 CONECT N1 3 C8 HN11 HN12 CONECT O1 1 C8 CONECT C11 3 C19 C13 H11 CONECT C12 3 C19 C17 H12 CONECT C13 3 C11 O2 C15 CONECT O2 2 C13 C18 CONECT C15 3 C13 C17 H15 CONECT C17 3 C12 C15 H17 CONECT C18 4 O2 H181 H182 H183 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET BZC 33 HETNAM BZC 2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE FORMUL BZC C15 H13 N3 O2 RESIDUE BZD 41 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C9 C13 H141 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 END HET BZD 41 HETNAM BZD N-BENZOYL-N'-BETA-D-GLUCOPYRANOSYL UREA FORMUL BZD C14 H18 N2 O7 RESIDUE BZF 15 CONECT O1 2 C2 C7A CONECT C2 3 O1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C4 C7A CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 O1 C3A C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET BZF 15 HETNAM BZF BENZOFURAN FORMUL BZF C8 H6 O1 RESIDUE BZG 50 CONECT P 4 O1P O2P O5' OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT CZ1 3 CT1 CE HZ1 CONECT CT1 3 CZ1 CI HT1 CONECT CI 3 CT1 CT2 HI CONECT CT2 3 CI CZ2 HT2 CONECT CZ2 3 CT2 CE HZ2 CONECT CE 3 CZ1 CZ2 CW CONECT CW 4 CE OL HWC1 HWC2 CONECT OL 2 CW CK CONECT CK 3 OL NJ CM CONECT NJ 2 CK CH CONECT CH 3 NJ NI NG CONECT NI 3 CH HIN1 HIN2 CONECT NG 2 CH CF CONECT CF 3 NG CM NE CONECT CM 3 CK CF NN CONECT NN 2 CM CO CONECT CO 3 NN NE HO CONECT NE 3 CF CO CT' CONECT CT' 4 NE OS' CP' HT' CONECT OS' 2 CT' C4' CONECT CP' 4 CT' C3' HP'1 HP'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 OS' C5' C3' H4' CONECT C3' 4 CP' C4' O3' H3' CONECT O3' 2 C3' HA CONECT OXT 2 P HOT CONECT H1P 1 O1P CONECT HOT 1 OXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HZ1 1 CZ1 CONECT HT1 1 CT1 CONECT HI 1 CI CONECT HT2 1 CT2 CONECT HZ2 1 CZ2 CONECT HWC1 1 CW CONECT HWC2 1 CW CONECT HIN1 1 NI CONECT HIN2 1 NI CONECT HO 1 CO CONECT HT' 1 CT' CONECT HP'1 1 CP' CONECT HP'2 1 CP' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' END HET BZG 50 HETSYN BZG O6-BENZYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE HETNAM BZG 6-(BENZYLOXY)-9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-P HETNAM 2 BZG ENTOFURANOSYL)-9H-PURIN-2-AMINE FORMUL BZG C17 H20 N5 O7 P1 RESIDUE BZI 15 CONECT N1 3 C2 C7A HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C3A CONECT C3A 3 N3 C4 C7A CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 N1 C3A C7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET BZI 15 HETNAM BZI BENZIMIDAZOLE FORMUL BZI C7 H6 N2 RESIDUE BZM 28 CONECT C8 4 O8 C9 H82 H81 CONECT O8 2 C8 C7 CONECT C7 3 O8 O7 C6 CONECT O7 1 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C10 3 C9 C11 H10 CONECT C13 3 C14 C12 H13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 END HET BZM 28 HETNAM BZM BENZOIC ACID PHENYLMETHYLESTER FORMUL BZM C14 H12 O2 RESIDUE BZO 18 CONECT C1 3 O1 O2 H11 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET BZO 18 HETNAM BZO CARBOBENZOXY GROUP FORMUL BZO C8 H8 O2 RESIDUE BZP 19 CONECT N1 3 C1 C2 C6 CONECT C1 3 N1 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET BZP 19 HETNAM BZP N1-CARBOXYPIPERAZINE FORMUL BZP C5 H10 N2 O2 RESIDUE BZQ 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C9 O CONECT C8 3 C9 C13 H8 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET BZQ 24 HETSYN BZQ BENZENE, BENZOYL-; BENZOPHENONE (8CI); BENZOYLBENZENE; HETSYN 2 BZQ DIPHENYL KETONE; KETONE, DIPHENYL; METHANONE, DIPHENYL- HETSYN 3 BZQ (9CI); PHENYL KETONE; WLN: RVR HETNAM BZQ DIPHENYLMETHANONE FORMUL BZQ C13 H10 O1 RESIDUE BZR 37 CONECT C4C 4 C9C C4A H4C1 H4C2 CONECT C9C 4 C4C O3 C8B H9C CONECT O3 2 C9C H3 CONECT C8B 4 C9C O2 C3B H8B CONECT O2 2 C8B HO2 CONECT C3B 4 C8B O1 C3A H3B CONECT O1 2 C3B H1 CONECT C3A 3 C3B C2A C4A CONECT C2A 3 C3A C1A H2A CONECT C4A 3 C4C C3A C4B CONECT C1A 3 C2A C11 H1A CONECT C5A 3 C4B C5B H5A CONECT C4B 3 C4A C5A C11 CONECT C6A 3 C7A C5B H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C9A H8A CONECT C5B 3 C5A C6A C9B CONECT C9B 3 C5B C9A C10 CONECT C11 3 C1A C4B C10 CONECT C9A 3 C8A C9B H9A CONECT C10 3 C9B C11 H10 CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H9C 1 C9C CONECT H3 1 O3 CONECT H8B 1 C8B CONECT HO2 1 O2 CONECT H3B 1 C3B CONECT H1 1 O1 CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H10 1 C10 END HET BZR 37 HETNAM BZR 1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL FORMUL BZR C18 H16 O3 RESIDUE BZS 27 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 CA H21 H22 CONECT CA 4 C2 C CB HA CONECT C 3 CA O3 O4 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C CONECT O4 2 C HO4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HO2 1 O2 CONECT HO4 1 O4 END HET BZS 27 HETNAM BZS L-BENZYLSUCCINIC ACID FORMUL BZS C11 H12 O4 RESIDUE BZT 73 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 2 C3 C8 CONECT C8 3 S1 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C7 4 C9 C13 H71 H72 CONECT C10 3 C8 C12 C20 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C18 O2 CONECT C18 3 C16 C20 H18 CONECT C20 3 C10 C18 H20 CONECT O2 2 C16 C24 CONECT C24 4 O2 C34 H241 H242 CONECT C11 3 C13 C21 H11 CONECT C13 3 C7 C11 C15 CONECT C15 3 C13 C32 H15 CONECT C32 3 C15 C19 BR1 CONECT C19 3 C32 C21 C31 CONECT C21 3 C11 C19 H21 CONECT BR1 1 C32 CONECT C31 4 C19 N2 H311 H312 CONECT C17 4 C23 C27 H171 H172 CONECT C23 4 C17 C26 H231 H232 CONECT C26 4 C23 N2 H261 H262 CONECT N2 3 C31 C26 C27 CONECT C27 4 C17 N2 H271 H272 CONECT C22 4 N3 C30 H221 H222 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C22 C29 H301 H302 CONECT C34 4 C24 N3 H341 H342 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HO1 1 O1 END HET BZT 73 HETNAM BZT 3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLI HETNAM 2 BZT DIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL FORMUL BZT C32 H35 Br1 N2 O2 S1 RESIDUE BZU 44 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 N16 H10 CONECT C11 4 C12 N8 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT C14 4 C15 O13 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HN11 HN12 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT N16 3 C10 C17 HN6 CONECT O13 2 C12 C14 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN11 1 N21 CONECT HN12 1 N21 CONECT H4 1 C4 CONECT HN6 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET BZU 44 HETNAM BZU (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-th HETNAM 2 BZU ieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide FORMUL BZU C12 H21 N3 O5 S3 RESIDUE BZZ 19 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' C1 CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT NX1 3 NX2 C1 HNX1 CONECT NX2 3 NX1 HX21 HX22 CONECT C1 4 C3' NX1 H11 H12 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HNX1 1 NX1 CONECT HX21 1 NX2 CONECT HX22 1 NX2 CONECT H11 1 C1 CONECT H12 1 C1 END HET BZZ 19 HETNAM BZZ BENZYLHYDRAZINE FORMUL BZZ C7 H10 N2 RESIDUE C 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET C 35 HETNAM C CYTIDINE-5'-MONOPHOSPHATE FORMUL C C9 H14 N3 O8 P1 RESIDUE C01 61 CONECT C1 3 C2 C6 C26 CONECT C2 3 C1 C3 O36 CONECT C3 3 C2 C4 C16 CONECT C4 3 C3 C5 O8 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT O8 2 C4 N9 CONECT N9 3 O8 C10 C11 CONECT C10 3 C5 N9 O15 CONECT C11 4 N9 H111 H112 H113 CONECT O15 1 C10 CONECT C16 4 C3 C17 H161 H162 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 H201 H202 H203 CONECT C26 4 C1 C27 H261 H262 CONECT C27 4 C26 C30 H271 H272 CONECT C30 4 C27 H301 H302 H303 CONECT O36 2 C2 C37 CONECT C37 4 O36 C38 C39 H37 CONECT C38 3 C37 C40 C44 CONECT C39 3 C37 O60 O61 CONECT C40 3 C38 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 C49 CONECT C43 3 C42 C44 H43 CONECT C44 3 C38 C43 H44 CONECT C49 4 C42 C50 C54 H49 CONECT C50 4 C49 H501 H502 H503 CONECT C54 4 C49 H541 H542 H543 CONECT O60 1 C39 CONECT O61 1 C39 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET C01 61 HETSYN C01 ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST HETNAM C01 (2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2 HETNAM 2 C01 ,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE FORMUL C01 C25 H30 N1 O5 1- RESIDUE C02 51 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN31 HN32 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 C7 C11 H101 H102 CONECT C11 3 C10 N12 N15 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C20 CONECT C14 3 C13 N15 C17 CONECT N15 3 C11 C14 C16 CONECT C16 4 N15 H161 H162 H163 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N21 CONECT C20 3 C13 C19 H20 CONECT N21 3 C19 S22 H21N CONECT S22 4 N21 C23 O29 O30 CONECT C23 3 S22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O29 1 S22 CONECT O30 1 S22 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21N 1 N21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET C02 51 HETNAM C02 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-Y HETNAM 2 C02 LMETHYL)-BENZAMIDINE FORMUL C02 C22 H21 N5 O2 S1 RESIDUE C0E 26 CONECT OA2 2 CA1 HOA2 CONECT CA1 3 OA2 OA1 CA2 CONECT OA1 1 CA1 CONECT CA2 3 CA1 OA3 CA3 CONECT OA3 2 CA2 HOA3 CONECT CA3 3 CA2 FA3 CA4 CONECT FA3 1 CA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 OA4 CB1 CONECT OA4 1 CA6 CONECT CB1 3 CA6 CB6 CB2 CONECT CB6 3 CB1 CB5 HB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 FB4 CB5 CONECT FB4 1 CB4 CONECT CB5 3 CB6 CB4 HB5 CONECT HOA2 1 OA2 CONECT HOA3 1 OA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB5 1 CB5 END HET C0E 26 HETNAM C0E 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-die HETNAM 2 C0E noic acid FORMUL C0E C12 H8 F2 O4 RESIDUE C0M 62 CONECT C1 4 C2 C6 H11 H12 CONECT C2 3 C1 C3 C7 CONECT O26 1 C25 CONECT C25 3 O26 C27 N5 CONECT C27 4 C25 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C34 C30 CONECT C34 4 N29 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 N29 C31 H301 H302 CONECT N5 3 C25 C6 C4 CONECT C6 4 C1 N5 H61 H62 CONECT C4 4 N5 C3 H41 H42 CONECT C3 3 C2 C4 S9 CONECT S9 2 C3 C8 CONECT C8 3 S9 C7 N12 CONECT C7 3 C2 C8 C10 CONECT C10 2 C7 N11 CONECT N11 1 C10 CONECT N12 3 C8 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C17 H24 CONECT C17 3 C18 C16 C24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN12 1 N12 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET C0M 62 HETNAM C0M N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRA HETNAM 2 C0M HYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE FORMUL C0M C27 H28 N4 O2 S1 RESIDUE C0R 55 CONECT C1 4 C2 C10 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O3 CONECT C21 4 C20 O4 H211 H212 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT O3 1 C20 CONECT O4 2 C21 HO4 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET C0R 55 HETSYN C0R (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE HETNAM C0R CORTICOSTERONE FORMUL C0R C21 H30 O4 RESIDUE C10 75 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 O20 H191 H192 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 4 C21 O23 H221 H222 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 O29 H281 H282 CONECT O29 2 C28 H29 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 O29 END HET C10 75 HETNAM C10 HEXAETHYLENE GLYCOL MONODECYL ETHER FORMUL C10 C22 H46 O7 RESIDUE C11 51 CONECT C1 4 C2 P H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT P 4 C1 O1P O2P HP CONECT O1P 1 P CONECT O2P 2 P CY1 CONECT CY1 4 O2P CY2 HY11 HY12 CONECT CY2 4 CY1 CY3 HY21 HY22 CONECT CY3 4 CY2 CY4 HY31 HY32 CONECT CY4 4 CY3 HY41 HY42 HY43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HP 1 P CONECT HY11 1 CY1 CONECT HY12 1 CY1 CONECT HY21 1 CY2 CONECT HY22 1 CY2 CONECT HY31 1 CY3 CONECT HY32 1 CY3 CONECT HY41 1 CY4 CONECT HY42 1 CY4 CONECT HY43 1 CY4 END HET C11 51 HETNAM C11 UNDECYL-PHOSPHINIC ACID BUTYL ESTER FORMUL C11 C15 H33 O2 P1 RESIDUE C12 40 CONECT C1 3 N2 N3 CA1 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HG1 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CG1 OG1 CA1 HB1 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 H3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG1 1 OG1 CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H3 1 C3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH END HET C12 40 HETSYN C12 PEPTIDE DERIVED CHROMOPHORE HETNAM C12 2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OX HETNAM 2 C12 OETHYL)-1H-IMIDAZOL-5-OLATE FORMUL C12 C15 H18 N3 O4 1- RESIDUE C14 44 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET C14 44 HETNAM C14 TETRADECANE FORMUL C14 C14 H30 RESIDUE C15 60 CONECT C1 4 C2 S1 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 N1 H3C1 H3C2 CONECT C5 4 C6 H5C1 H5C2 H5C3 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT N1 4 C3 C1N C2N C16 CONECT C1N 4 N1 HCN1 HCN2 HCN3 CONECT C2N 4 N1 HCN4 HCN5 HCN6 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT S1 4 C1 O1S O2S O3S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O3S 2 S1 H3S CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT HCN1 1 C1N CONECT HCN2 1 C1N CONECT HCN3 1 C1N CONECT HCN4 1 C2N CONECT HCN5 1 C2N CONECT HCN6 1 C2N CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3S 1 O3S END HET C15 60 HETNAM C15 N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE FORMUL C15 C17 H38 N1 O3 S1 1+ RESIDUE C17 33 CONECT O2C 1 C2 CONECT C2 3 O2C O1 C3 CONECT O1 2 C2 C9 CONECT C9 3 O1 C10 C8 CONECT C10 3 C9 C4 C5 CONECT C4 3 C10 C4C C3 CONECT C4C 3 C4 O4C H4' CONECT O4C 1 C4C CONECT C3 3 C2 C4 H3 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 O7C CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 H5 CONECT O7C 2 C7 C7B CONECT C7B 4 O7C C1B H7B1 H7B2 CONECT C1B 3 C7B C6B C2B CONECT C6B 3 C1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B CL3 C2B CONECT CL3 1 C3B CONECT C2B 3 C1B C3B H2B CONECT H3 1 C3 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H6B 1 C6B CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H4' 1 C4C END HET C17 33 HETNAM C17 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYD HETNAM 2 C17 E FORMUL C17 C17 H11 Cl1 O4 RESIDUE C18 39 CONECT O2C 1 C2 CONECT C2 3 O2C O1 C3 CONECT O1 2 C2 C9 CONECT C9 3 O1 C10 C8 CONECT C10 3 C9 C4 C5 CONECT C4 3 C10 C4C C3 CONECT N4C 3 C4C C4N H4C CONECT C4C 4 C4 N4C H4C1 H4C2 CONECT C4N 4 N4C H4N1 H4N2 H4N3 CONECT C3 3 C2 C4 H3 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 O7C CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 H5 CONECT O7C 2 C7 C7B CONECT C7B 4 O7C C1B H7B1 H7B2 CONECT C1B 3 C7B C6B C2B CONECT C6B 3 C1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B CL3 C2B CONECT CL3 1 C3B CONECT C2B 3 C1B C3B H2B CONECT H3 1 C3 CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C 1 N4C CONECT H4N1 1 C4N CONECT H4N2 1 C4N CONECT H4N3 1 C4N CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H2B 1 C2B CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B END HET C18 39 HETNAM C18 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHRO HETNAM 2 C18 MEN-2-ONE FORMUL C18 C18 H16 Cl1 N1 O3 RESIDUE C1A 46 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 C11 CONECT C3 4 C2 H31 H32 H33 CONECT C4 3 C1 C5 C8 CONECT C5 4 C4 S1 H51 H52 CONECT S1 2 C5 C6 CONECT C6 3 S1 N1 N2 CONECT N1 2 C6 HN1 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 N3 N4 CONECT N3 2 C7 HN3 CONECT N4 3 C7 HN41 HN42 CONECT C8 3 C4 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 C11 H10 CONECT C11 3 C2 C10 C12 CONECT C12 4 C11 S2 H121 H122 CONECT S2 2 C12 C13 CONECT C13 3 S2 N5 N6 CONECT N5 2 C13 HN5 CONECT N6 3 C13 C14 HN6 CONECT C14 3 N6 N7 N8 CONECT N7 2 C14 HN7 CONECT N8 3 C14 HN81 HN82 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET C1A 46 HETSYN C1A 4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]S HETSYN 2 C1A ULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)M HETSYN 3 C1A ETHYL]IMIDOTHIOCARBAMATE HETNAM C1A 1,4-BIS-{[N-(1-IMINO-1GUANIDINO-METHYL)]SULFANYLMETHYL} HETNAM 2 C1A -3,6-DIMETHYL-BENZENE FORMUL C1A C14 H22 N8 S2 RESIDUE C1B 63 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31' CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 2 CWX H34' CONECT C6X 4 CVX C7X H421 H422 CONECT C7X 3 C6X O8X O9X CONECT O8X 2 C7X H44' CONECT O9X 1 C7X CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' H6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B O2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C51 C6B CONECT C51 4 C5B N52 H511 H512 CONECT N52 3 C51 C53 H52 CONECT C53 3 N52 O54 N55 CONECT O54 1 C53 CONECT N55 3 C53 H551 H552 CONECT C6B 3 C1B C5B H6B CONECT O2B 2 C2B H2B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H31' 1 CVX CONECT H34' 1 OYX CONECT H421 1 C6X CONECT H422 1 C6X CONECT H44' 1 O8X CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 N52 CONECT H551 1 N55 CONECT H552 1 N55 CONECT H6B 1 C6B CONECT H2B 1 O2B END HET C1B 63 HETNAM C1B (2R)-2-[5-(5-CARBAMIMIDOYL-1H-BENZOIMIDAZOL-2-YL)-6,2'- HETNAM 2 C1B DIHYDROXY-5'-UREIDOMETHYL-BIPHENYL-3-YL]-SUCCINIC ACID FORMUL C1B C26 H24 N6 O7 RESIDUE C1D 61 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C3 C12 F13 F14 CONECT C12 4 C11 N15 H121 H122 CONECT F13 1 C11 CONECT F14 1 C11 CONECT N15 3 C12 C18 H15 CONECT C18 3 N15 C19 N23 CONECT C19 4 C18 N20 O42 H119 CONECT N20 3 C19 C21 C24 CONECT C21 3 N20 C22 CL43 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C24 4 N20 C25 H241 H242 CONECT C25 4 C24 N28 H251 H252 CONECT N28 3 C25 C29 H28 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C33 C37 H330 CONECT C33 4 C30 C34 H33 H331 CONECT C34 4 C33 C35 H34 H341 CONECT C2 4 C37 H2C1 H2C2 H2C3 CONECT C35 4 C34 N6 N29 H335 CONECT C37 4 C30 C2 N29 H337 CONECT O42 2 C19 H42 CONECT N6 3 C35 H6N1 H6N2 CONECT CL43 1 C21 CONECT N29 3 C35 C37 HN1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 N15 CONECT H119 1 C19 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H330 1 C30 CONECT H33 1 C33 CONECT H331 1 C33 CONECT H34 1 C34 CONECT H341 1 C34 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H335 1 C35 CONECT H337 1 C37 CONECT H42 1 O42 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT HN1 1 N29 END HET C1D 61 HETNAM C1D 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL HETNAM 2 C1D )-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]- HETNAM 3 C1D 1,4-DIHYDROPYRAZIN-2-OL FORMUL C1D C20 H30 Cl1 F2 N7 O1 RESIDUE C1E 26 CONECT OA4 1 CA6 CONECT CA6 3 OA4 CA5 CB1 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CLA1 CA2 CONECT CLA1 1 CA3 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 2 CA2 HOA3 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 2 CA1 HOA2 CONECT OA1 1 CA1 CONECT CB1 3 CA6 CB2 CB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HOA3 1 OA3 CONECT HOA2 1 OA2 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 END HET C1E 26 HETNAM C1E (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dieno HETNAM 2 C1E ic acid FORMUL C1E C12 H9 Cl1 O4 RESIDUE C1F 33 CONECT C1 3 C2 C6 C40 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 O CONECT C4 4 C3 C9 H4C1 H4C2 CONECT C6 4 C1 H6C1 H6C2 H6C3 CONECT O 2 C3 C40 CONECT C7 4 C12 H7C1 H7C2 H7C3 CONECT C9 4 C4 C70 H9C1 H9C2 CONECT C11 4 C40 C12 H111 H112 CONECT C40 3 C1 O C11 CONECT C12 4 C7 C11 H121 H122 CONECT C70 3 C9 O3 O4 CONECT O1 1 C13 CONECT C13 3 C2 O1 O2 CONECT O2 2 C13 H2 CONECT O3 1 C70 CONECT O4 2 C70 H4 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H2 1 O2 CONECT H4 1 O4 END HET C1F 33 HETNAM C1F 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC FORMUL C1F C12 H16 O5 RESIDUE C1M 19 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H13 CONECT C4 3 C3 C5 H14 CONECT C5 3 C4 C6 N8 CONECT C6 3 C5 C7 H15 CONECT C7 3 C2 C6 H16 CONECT N8 3 C5 C9 N12 CONECT C9 3 N8 N10 H17 CONECT N10 2 C9 N11 CONECT N11 3 N10 N12 H11 CONECT N12 3 N8 N11 H12 CONECT H13 1 C3 CONECT H14 1 C4 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C9 CONECT H11 1 N11 CONECT H12 1 N12 END HET C1M 19 HETSYN C1M INHIBITOR OF THROMBIN HETNAM C1M 1-(4-CHLOROPHENYL)-2,3-DIHYDRO-1H-TETRAZOLE FORMUL C1M C7 H7 Cl1 N4 RESIDUE C1N 80 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C16 C17 H12 CONECT C13 4 C14 C15 C17 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C12 O18 N19 CONECT C17 4 C12 C13 H171 H172 CONECT O18 1 C16 CONECT N19 3 C16 C20 H19 CONECT C20 4 N19 C21 C25 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT C25 3 C20 N26 O29 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 C30 H27 CONECT C28 4 C27 C33 H281 H282 CONECT O29 1 C25 CONECT C30 3 C27 O31 C32 CONECT O31 1 C30 CONECT C32 4 C30 F1 H321 H322 CONECT C33 3 C28 C35 C39 CONECT C35 3 C33 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 O40 CONECT C38 3 C37 C39 H38 CONECT C39 3 C33 C38 H39 CONECT O40 2 C37 H40 CONECT F1 1 C32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 O40 END HET C1N 80 HETSYN C1N CBZ-LEU-LEU-TYR-CH2F HETNAM C1N N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDRO HETNAM 2 C1N XYBENZYL)-2-OXOPROPYL]LEUCINAMIDE FORMUL C1N C30 H40 F1 N3 O6 RESIDUE C1O 2 CONECT CU4 1 O3 CONECT O3 1 CU4 END HET C1O 2 HETNAM C1O CU-O LINKAGE FORMUL C1O Cu1 O1 RESIDUE C1P 74 CONECT N1 3 C15 C2 HN1 CONECT C15 3 N1 O16 N9 CONECT O16 1 C15 CONECT N9 3 C15 C14 C10 CONECT C14 4 N9 C13 H141 H142 CONECT C13 4 C14 O12 H131 H132 CONECT O12 2 C13 C11 CONECT C11 4 O12 C10 H111 H112 CONECT C10 4 N9 C11 H101 H102 CONECT C2 4 N1 C3 C5 H2 CONECT C3 3 C2 O4 N28 CONECT O4 1 C3 CONECT N28 3 C3 C19 H28 CONECT C19 4 N28 C18 C20 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 S33 H17 CONECT S33 4 C17 O34 O35 C32 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C32 3 S33 C36 C31 CONECT C36 3 C32 C37 H36 CONECT C37 3 C36 C29 H37 CONECT C29 3 C37 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C32 C30 H31 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C5 4 C2 C6 H51 H52 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT HN1 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2 1 C2 CONECT H28 1 N28 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET C1P 74 HETSYN C1P MORPHOLINE-4-CARBOXYLIC ACID (1-(3-BENZENESULFONYL-1-PH HETSYN 2 C1P ENETHYLALLYLCARBAMOYL)-3-METHYLBUTYL)-AMIDE HETNAM C1P N~2~-(MORPHOLIN-4-YLCARBONYL)-N~1~-[(1S,2E)-1-(2-PHENYL HETNAM 2 C1P ETHYL)-3-(PHENYLSULFONYL)PROP-2-ENYL]-D-LEUCINAMIDE FORMUL C1P C28 H37 N3 O5 S1 RESIDUE C1R 28 CONECT C1 4 C2 N6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C1 C5 HN6 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT O12 1 C10 CONECT C10 3 C9 O12 H10 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 END HET C1R 28 HETSYN C1R 4-PIPERIDIN-4-YLBUTANAL HETNAM C1R 4-PIPERIDINEBUTYRATE FORMUL C1R C9 H17 N1 O1 RESIDUE C1X 51 CONECT O4 1 C11 CONECT C11 3 O4 O3 C10 CONECT O3 2 C11 H3 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 C3 H8 CONECT C7 4 C8 S6 H7C1 H7C2 CONECT C5 4 C4 S6 H5C1 H5C2 CONECT C3 4 C8 C2 C4 HA CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT C4 3 C5 C3 NZ CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HB CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT S6 2 C7 C5 CONECT OXT 2 C HXT CONECT H3 1 O3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HA 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET C1X 51 HETSYN C1X 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-DIHYDRO- HETSYN 2 C1X THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID HETNAM C1X (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)D HETNAM 2 C1X IHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE FORMUL C1X C16 H26 N2 O6 S1 RESIDUE C20 92 CONECT C1 4 C2 H11 H12A H13 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C9 H5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 3 C5 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN1 CONECT C12 4 N11 C13 C20 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 O21 C22 H20 CONECT O21 2 C20 HO1 CONECT C22 4 C20 N23 H221 H222 CONECT N23 3 C22 C24 N31 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT N31 3 N23 C32 HN3 CONECT C32 3 N31 O33 C34 CONECT O33 1 C32 CONECT C34 4 C32 N35 C36 H34 CONECT N35 3 C34 C39 HN5 CONECT C36 4 C34 C37 C38 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT C39 3 N35 O40 C41 CONECT O40 1 C39 CONECT C41 4 C39 H411 H412 H413 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO1 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN3 1 N31 CONECT H34 1 C34 CONECT HN5 1 N35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET C20 92 HETSYN C20 CGP 53820 HETNAM C20 ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH HETNAM 2 C20 -ACETYL FORMUL C20 C31 H51 N5 O5 RESIDUE C21 12 CONECT O8 1 C6 CONECT C6 3 O8 O7 C4 CONECT O7 2 C6 HO7 CONECT C4 3 C6 S5 C3 CONECT S5 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 S5 C2 H1 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET C21 12 HETNAM C21 THIOPHENE-2-CARBOXYLIC ACID FORMUL C21 C5 H4 O2 S1 RESIDUE C24 66 CONECT C2 3 N10 C3 C1 CONECT N10 3 C2 C11 H10N CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 N16 N13 CONECT N16 2 C12 C15 CONECT C15 3 N16 C18 C14 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 C40 C20 CONECT C40 3 C19 O21 N22 CONECT O21 1 C40 CONECT N22 3 C40 C23 C29 CONECT C23 3 N22 C24 N28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 N28 H27 CONECT N28 2 C23 C27 CONECT C29 4 N22 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 C34 CONECT C34 4 O33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C14 H21 CONECT C14 3 C15 C21 N13 CONECT N13 3 C12 C14 C17 CONECT C17 4 N13 H171 H172 H173 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 C6 CONECT C7 3 C5 N9 N8 CONECT N9 2 C7 HN9 CONECT N8 3 C7 HN81 HN82 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT H10N 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H6 1 C6 CONECT H1 1 C1 END HET C24 66 HETNAM C24 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3 HETNAM 2 C24 H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIO HETNAM 3 C24 NIC ACID ETHYL ESTER FORMUL C24 C27 H29 N7 O3 RESIDUE C25 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET C25 35 HETNAM C25 CYTIDINE-5'-MONOPHOSPHATE FORMUL C25 C9 H14 N3 O8 P1 RESIDUE C26 31 CONECT O4 1 S1 CONECT S1 4 O4 O2 O3 O1 CONECT O2 1 S1 CONECT O3 2 S1 H3 CONECT O1 2 S1 C1 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 4 C1 C7 C3 H2 CONECT C7 4 C2 C8 H7C1 H7C2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT H3 1 O3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET C26 31 HETNAM C26 (2R)-2-ETHYL-1-HEXANESULFONIC ACID FORMUL C26 C8 H18 O4 S1 RESIDUE C27 51 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 C26 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C26 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 N24 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 C19 H181 H182 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 3 N21 N24 N25 CONECT N24 2 C16 C23 CONECT N25 3 C23 H251 H252 CONECT C26 3 C9 C13 H26 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H26 1 C26 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H251 1 N25 CONECT H252 1 N25 END HET C27 51 HETNAM C27 (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-d HETNAM 2 C27 imethyl-5,6-dihydropyrimidin-4(3H)-one FORMUL C27 C21 H25 N3 O2 RESIDUE C28 58 CONECT C2 3 C1 C3 F7 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C8 4 C5 N9 C10 H8 CONECT F7 1 C2 CONECT N9 3 C8 C11 HN9 CONECT C10 4 C8 F22 F23 F24 CONECT C11 4 N9 C12 C13 H11 CONECT C12 3 C11 N16 O17 CONECT C13 4 C11 S14 H131 H132 CONECT S14 4 C13 N15 O21 O25 CONECT N15 3 S14 C26 C30 CONECT N16 3 C12 C18 HN16 CONECT O17 1 C12 CONECT C18 4 N16 C19 C20 C31 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C18 C19 H201 H202 CONECT O21 1 S14 CONECT F22 1 C10 CONECT F23 1 C10 CONECT F24 1 C10 CONECT O25 1 S14 CONECT C26 4 N15 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 N15 C29 H301 H302 CONECT N32 3 C31 H321 H322 CONECT C31 4 C18 N32 H311 H312 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN16 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H311 1 C31 CONECT H312 1 C31 END HET C28 58 HETNAM C28 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONY HETNAM 2 C28 L)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]- HETNAM 3 C28 L-ALANINAMIDE FORMUL C28 C19 H26 F4 N4 O4 S1 RESIDUE C2A 17 CONECT N 3 C HN1 HN2 CONECT C 4 N C1 HC1 HC2 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL8 CONECT C6 3 C1 C5 H6 CONECT CL8 1 C5 CONECT HN1 1 N CONECT HN2 1 N CONECT HC1 1 C CONECT HC2 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 END HET C2A 17 HETSYN C2A INHIBITOR OF THROMBIN HETNAM C2A 1-(3-CHLOROPHENYL)METHANAMINE FORMUL C2A C7 H8 Cl1 N1 RESIDUE C2B 17 CONECT N1 3 CB HN11 HN12 CONECT CB 4 N1 CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 CL CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT CL 1 CZ CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET C2B 17 HETNAM C2B 1-(4-CHLOROPHENYL)METHANAMINE FORMUL C2B C7 H8 Cl1 N1 RESIDUE C2C 3 CONECT CU2 1 CL CONECT CL 2 CU2 CU3 CONECT CU3 1 CL END HET C2C 3 HETNAM C2C CU-CL-CU LINKAGE FORMUL C2C Cl1 Cu2 RESIDUE C2D 62 CONECT O1 2 C20 H1 CONECT CL2 1 C6 CONECT CL3 1 C17 CONECT C4 3 C5 C6 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 CL2 C4 C8 CONECT C7 3 C5 C9 S10 CONECT C8 3 C6 C9 H8 CONECT C9 3 C7 C8 C12 CONECT S10 2 C7 C11 CONECT C11 3 S10 C12 H11 CONECT C12 3 C9 C11 C13 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 N18 H161 H162 CONECT C17 4 CL3 N18 C19 H117 CONECT N18 3 C16 C17 C20 CONECT C19 4 C17 N21 H19 H191 CONECT C20 4 O1 N18 C22 H220 CONECT N21 2 C19 C22 CONECT C22 3 C20 N21 N23 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C27 H251 H252 CONECT C26 4 C27 C28 H26 H261 CONECT C27 4 C25 C26 N29 H227 CONECT C28 4 C26 C30 H28 H281 CONECT N29 3 C27 C31 HN1 CONECT C30 4 C28 C31 H30 H301 CONECT C31 4 N29 C30 H31 H311 CONECT H1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H117 1 C17 CONECT H19 1 C19 CONECT H191 1 C19 CONECT H220 1 C20 CONECT H23 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H261 1 C26 CONECT H227 1 C27 CONECT H28 1 C28 CONECT H281 1 C28 CONECT H30 1 C30 CONECT H301 1 C30 CONECT H31 1 C31 CONECT H311 1 C31 CONECT HN1 1 N29 END HET C2D 62 HETNAM C2D 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMIN HETNAM 2 C2D O}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRA HETNAM 3 C2D ZIN-2-OL FORMUL C2D C22 H31 Cl2 N5 O1 S1 RESIDUE C2E 70 CONECT P1 4 O1 O2 O3 O19 CONECT O1 2 P1 H1O CONECT O2 1 P1 CONECT O3 2 P1 C3 CONECT C3 4 O3 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C7 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P15 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 H6O CONECT C7 4 O4 C6 N7 H7 CONECT N7 3 C7 C8 C14 CONECT C8 3 N7 N8 H8 CONECT N8 2 C8 C9 CONECT C9 3 N8 C10 C14 CONECT C10 3 C9 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C12 H11N CONECT C12 3 N11 N12 N13 CONECT N12 3 C12 H121 H122 CONECT N13 2 C12 C14 CONECT C14 3 N7 C9 N13 CONECT P15 4 O5 O15 O16 O17 CONECT O15 2 P15 H15O CONECT O16 1 P15 CONECT O17 2 P15 C17 CONECT C17 4 O17 C18 H171 H172 CONECT C18 4 C17 O18 C19 H18 CONECT O18 2 C18 C21 CONECT C19 4 C18 O19 C20 H19 CONECT O19 2 P1 C19 CONECT C20 4 C19 O20 C21 H20 CONECT O20 2 C20 H20O CONECT C21 4 O18 C20 N21 H21 CONECT N21 3 C21 C22 C27 CONECT C22 3 N21 N22 H22 CONECT N22 2 C22 C23 CONECT C23 3 N22 C24 C27 CONECT C24 3 C23 O24 N25 CONECT O24 1 C24 CONECT N25 3 C24 C25 H25N CONECT C25 3 N25 N26 N27 CONECT N26 3 C25 H261 H262 CONECT N27 2 C25 C27 CONECT C27 3 N21 C23 N27 CONECT H1O 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6O 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11N 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H15O 1 O15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20O 1 O20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25N 1 N25 CONECT H261 1 N26 CONECT H262 1 N26 END HET C2E 70 HETSYN C2E c-di-GMP, Cyclic diguanosine monophosphate HETNAM C2E 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12 HETNAM 2 C2E -tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d: HETNAM 3 C2E 3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9 HETNAM 4 C2E -diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) FORMUL C2E C20 H24 N10 O14 P2 RESIDUE C2F 58 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C11 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C15 HN1 CONECT C11 4 N5 H111 H112 H113 CONECT C12 3 C13 C17 C CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C 3 C12 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET C2F 58 HETNAM C2F 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID FORMUL C2F C20 H25 N7 O6 RESIDUE C2G 51 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 N1 C5 HC6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' HC1 CONECT C2' 4 C1' O2' C3' HC2 CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' C4' O3' HC3 CONECT C4' 4 C3' O4' C5' HC4 CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3 CONECT C5' 4 C4' O5' HC51 HC52 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB C3G CONECT O1G 2 C1G H1G CONECT C1G 4 O1G C2G H1G1 H1G2 CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HOG CONECT C3G 4 O3B C2G H3G1 H3G2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HC1 1 C1' CONECT HC2 1 C2' CONECT HO2 1 O2' CONECT HC3 1 C3' CONECT HC4 1 C4' CONECT HO3 1 O3' CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2G 1 C2G CONECT HOG 1 O2G CONECT H3G1 1 C3G CONECT H3G2 1 C3G END HET C2G 51 HETSYN C2G CYTIDINE 5'-DIPHOSPHOGLYCEROL HETNAM C2G [CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER FORMUL C2G C12 H21 N3 O13 P2 RESIDUE C2L 48 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CA' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O3' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT C7 4 C5 H71 H72 H73 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET C2L 48 HETNAM C2L 5-METHYL-3'-O-METHOXYETHYL CYTIDINE 5'-MONOPHOSPHATE FORMUL C2L C13 H22 N3 O9 P1 RESIDUE C2M 27 CONECT N1 2 C2 C5 CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 N4 CONECT C4 3 C3 C5 C6 CONECT C5 3 N1 C4 C12 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 CL2 CONECT C9 3 C8 C10 CL1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N3 3 C2 HN31 HN32 CONECT N4 3 C3 HN41 HN42 CONECT C12 4 C5 H121 H122 H123 CONECT CL1 1 C9 CONECT CL2 1 C8 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET C2M 27 HETSYN C2M METOPRINE, METHODICHLOROPHEN HETNAM C2M 5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE FORMUL C2M C11 H10 Cl2 N4 RESIDUE C2N 13 CONECT CL 1 CB CONECT CB 4 CL CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O1 O CONECT O1 1 C CONECT O 1 C CONECT N 4 CA HN1 HN2 HN3 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET C2N 13 HETSYN C2N 3-CHLOROALANINATE HETNAM C2N B-CHLORO-D-ALANINE FORMUL C2N C3 H6 Cl1 N1 O2 RESIDUE C2O 3 CONECT CU2 1 O1 CONECT CU3 1 O1 CONECT O1 2 CU2 CU3 END HET C2O 3 HETNAM C2O CU-O-CU LINKAGE FORMUL C2O Cu2 O1 RESIDUE C2P 35 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' P CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT P 4 O2' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET C2P 35 HETNAM C2P CYTIDINE-2'-MONOPHOSPHATE FORMUL C2P C9 H14 N3 O8 P1 RESIDUE C2R 36 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA H3A CONECT O5' 2 PA C5' CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' H3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C5 C2 CONECT C5 3 N1 C4 N5 CONECT C4 3 C5 N3 C6 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT N5 3 C5 HN51 HN52 CONECT C6 3 C4 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT H2A 1 O2A CONECT H3A 1 O3A CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HO7 1 O7 END HET C2R 36 HETSYN C2R CAIR, 4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE HETNAM C2R 5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDA HETNAM 2 C2R ZOLE-4-CARBOXYLIC ACID FORMUL C2R C9 H14 N3 O9 P1 RESIDUE C2S 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 S1P S2P O5' CONECT S1P 1 P CONECT S2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 S2P CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2'2 1 C2' END HET C2S 34 HETNAM C2S CYTIDINE-5'-DITHIOPHOSPHORATE FORMUL C2S C9 H14 N3 O5 P1 S2 RESIDUE C31 46 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' CC HB'1 HB'2 CONECT CC 4 CB' ND' HCC1 HCC2 CONECT ND' 3 CC HD'1 HD'2 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HD'1 1 ND' CONECT HD'2 1 ND' END HET C31 46 HETNAM C31 2'-O-3-AMINOPROPYL CYTIDINE-5'-MONOPHOSPHATE FORMUL C31 C12 H21 N4 O8 P1 RESIDUE C32 34 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H6 1 C6 END HET C32 34 HETNAM C32 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C32 C9 H13 Br1 N3 O7 P1 RESIDUE C33 83 CONECT C5 3 C10 C4 C6 CONECT C10 3 C5 C1 C19 CONECT C1 4 C10 C2 O1 H1 CONECT C2 4 C1 C3 C28 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C5 C3 H41 H42 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 H91 H92 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H191 H192 CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT C28 4 C2 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET C33 83 HETSYN C33 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROP HETSYN 2 C33 YL-,(1A,2A,3B,5Z,7E) HETNAM C33 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3 FORMUL C33 C30 H50 O3 RESIDUE C34 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C7 H4 CONECT C7 4 N4 H7C1 H7C2 H7C3 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H4 1 N4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET C34 37 HETNAM C34 N4-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C34 C10 H16 N3 O7 P1 RESIDUE C35 106 CONECT C37 3 C36 C32 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 CL C34 CONECT CL 1 C35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C37 C33 N10 CONECT N10 3 C32 N9 C30 CONECT N9 2 N10 C29 CONECT C30 3 N10 C31 N11 CONECT C31 4 C30 H311 H312 H313 CONECT N11 2 C30 C29 CONECT C29 3 N9 N11 C28 CONECT C28 3 C29 O5 N8 CONECT O5 1 C28 CONECT N8 3 C28 C23 H8 CONECT C23 4 N8 C24 C22 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N5 H261 H262 CONECT N5 2 C26 C27 CONECT C27 3 N5 N6 N7 CONECT N6 3 C27 H6N1 H6N2 CONECT N7 3 C27 H7N1 H7N2 CONECT C22 3 C23 O4 N4 CONECT O4 1 C22 CONECT N4 3 C22 C17 H4 CONECT C17 4 N4 C18 C16 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT C16 3 C17 O3 N3 CONECT O3 1 C16 CONECT N3 3 C16 C11 H3 CONECT C11 4 N3 C12 C10 H11 CONECT C12 4 C11 C15 C13 H12 CONECT C15 4 C12 H151 H152 H153 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C10 3 C11 O2 N2 CONECT O2 1 C10 CONECT N2 3 C10 C8 H2 CONECT C8 4 N2 C9 C7 HA CONECT C9 3 C8 O1 N1 CONECT O1 1 C9 CONECT N1 3 C9 H1N1 H1N2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 3 C7 C5 C3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C1 HC CONECT C1 3 C4 F1 C2 CONECT F1 1 C1 CONECT C2 3 C1 C3 HD CONECT C3 3 C6 C2 HB CONECT H37 1 C37 CONECT H36 1 C36 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H8 1 N8 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H7N1 1 N7 CONECT H7N2 1 N7 CONECT H4 1 N4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H3 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H2 1 N2 CONECT HA 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H5 1 C5 CONECT HB 1 C3 CONECT HC 1 C4 CONECT HD 1 C2 END HET C35 106 HETNAM C35 N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-Y HETNAM 2 C35 L]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUC HETNAM 3 C35 YL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE FORMUL C35 C37 H51 Cl1 F1 N11 O5 RESIDUE C36 40 CONECT OXT 2 C HXT CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 4 C4 C6 F C CONECT C6 4 N1 C5 H6 HC2 CONECT F 1 C5 CONECT C 4 OXT C5 HC1 HC3 CONECT HXT 1 OXT CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H6 1 C6 CONECT HC1 1 C CONECT HC2 1 C6 CONECT HC3 1 C END HET C36 40 HETNAM C36 5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C36 C10 H17 F1 N3 O8 P1 RESIDUE C37 34 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 F CONECT C6 3 N1 C5 H6 CONECT F 1 C5 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H6 1 C6 END HET C37 34 HETNAM C37 5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C37 C9 H13 F1 N3 O7 P1 RESIDUE C38 34 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 I CONECT C6 3 N1 C5 H6 CONECT I 1 C5 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H6 1 C6 END HET C38 34 HETNAM C38 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C38 C9 H13 I1 N3 O7 P1 RESIDUE C39 82 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 O6 H5C1 H5C2 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 C21 H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 4 C17 C22 H211 H212 CONECT C22 4 C21 N23 C24 H22 CONECT N23 3 C22 H231 H232 CONECT C24 4 C22 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET C39 82 HETNAM C39 N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-MET HETNAM 2 C39 HYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)B HETNAM 3 C39 ENZAMIDE FORMUL C39 C27 H47 N3 O5 RESIDUE C3A 76 CONECT C2 3 C1 C3 H2 CONECT C5 3 O4 O6 N7 CONECT C1 3 C2 H11A H12 CONECT C3 4 C2 O4 H31A H32A CONECT O4 2 C5 C3 CONECT O6 1 C5 CONECT C8 4 C9 N7 C16 H8 CONECT C9 4 C8 C10 H91 H92 CONECT N7 3 C5 C8 HN7 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C15 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 4 C11 N14 H151 H152 CONECT C16 3 C8 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 N19 N41 CONECT N19 2 C18 O20 CONECT O20 2 N19 C21 CONECT C21 3 O20 C22 N41 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 C26 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 C40 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 C40 CONECT C40 4 C32 C39 H401 H402 CONECT N41 2 C18 C21 CONECT H2 1 C2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 END HET C3A 76 HETNAM C3A ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)C HETNAM 2 C3A ARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROL HETNAM 3 C3A IDIN-3-YLPROPYL}CARBAMATE FORMUL C3A C31 H35 N5 O5 RESIDUE C3D 62 CONECT C1 4 C2 C10 C17 H1 CONECT C2 4 C1 C3 C11 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C1 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C24 4 C25 O23 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT C27 4 C28 N26 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT O7 2 C7 HO7 CONECT O23 2 C20 C24 CONECT N26 3 C25 C27 C30 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 N26 C29 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO7 1 O7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET C3D 62 HETNAM C3D (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]- HETNAM 2 C3D 5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL FORMUL C3D C28 H31 N1 O2 RESIDUE C3M 48 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 C10 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 C2 O11 C12 H10 CONECT O11 2 C10 H11 CONECT C12 4 C10 N13 H121 H122 CONECT N13 3 C12 S14 H13 CONECT S14 4 N13 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 3 S14 C18 C26 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C26 CONECT C26 3 C17 C25 H26 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 END HET C3M 48 HETSYN C3M INHIBITOR OF THROMBIN HETNAM C3M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE- HETNAM 2 C3M 2-SULFONAMIDE FORMUL C3M C20 H22 N2 O3 S1 RESIDUE C3O 84 CONECT C5 3 C4 C10 C6 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 O2 H3 CONECT C2 4 C3 C1 O28 H2 CONECT C1 4 C2 C10 O1 H1 CONECT C10 3 C5 C1 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 H91 H92 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H191 H192 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O28 2 C2 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET C3O 84 HETSYN C3O 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROP HETSYN 2 C3O OXY-,(1A,2A,3B,5Z,7E) HETNAM C3O 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3 FORMUL C3O C30 H50 O4 RESIDUE C3P 35 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2'1 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET C3P 35 HETNAM C3P CYTIDINE-3'-MONOPHOSPHATE FORMUL C3P C9 H14 N3 O8 P1 RESIDUE C3S 78 CONECT C65 4 C63 H651 H652 H653 CONECT C63 4 C65 C69 C60 H63 CONECT C69 4 C63 H691 H692 H693 CONECT C60 4 C63 C57 H601 H602 CONECT C57 4 C60 C54 H571 H572 CONECT C54 4 C57 C48 H541 H542 CONECT C48 4 C54 C50 C38 H48 CONECT C50 4 C48 H501 H502 H503 CONECT C38 4 C48 C35 C29 H38 CONECT C35 4 C38 C32 H351 H352 CONECT C29 4 C38 C26 C40 C30 CONECT C26 4 C29 C23 H261 H262 CONECT C40 4 C29 H401 H402 H403 CONECT C30 4 C29 C32 C18 H30 CONECT C32 4 C35 C30 H321 H322 CONECT C18 4 C30 C15 C20 H18 CONECT C15 4 C18 C13 H151 H152 CONECT C20 4 C18 C23 C22 H20 CONECT C23 4 C26 C20 H231 H232 CONECT C22 4 C20 C44 C12 C1 CONECT C44 4 C22 H441 H442 H443 CONECT C12 3 C22 C9 C13 CONECT C9 4 C12 C7 H91 H92 CONECT C13 3 C15 C12 H13 CONECT C1 4 C22 C4 H11 H12 CONECT C4 4 C1 C7 H41 H42 CONECT C7 4 C9 C4 O6 H7 CONECT O6 2 C7 S1 CONECT S1 4 O6 O3 O2 O4 CONECT O3 2 S1 HO3 CONECT O2 1 S1 CONECT O4 1 S1 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H653 1 C65 CONECT H63 1 C63 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H693 1 C69 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H38 1 C38 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H18 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT HO3 1 O3 END HET C3S 78 HETSYN C3S CHOLESTEROL-SULFATE HETNAM C3S CHOLEST-5-EN-3-YL HYDROGEN SULFATE FORMUL C3S C27 H46 O4 S1 RESIDUE C3X 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' O' H2' CONECT C3' 4 C2' O' H3'1 H3'2 CONECT O' 2 C2' C3' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET C3X 28 HETNAM C3X 2,3-EPOXYPROPYL-BETA-D-XYLOSIDE FORMUL C3X C8 H14 O6 RESIDUE C3Y 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HBC1 HBC2 CONECT SG 2 CB C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT O2 2 C2 H5 CONECT N1 3 O3 C2 H1 CONECT O3 2 N1 H3 CONECT C2 4 SG C1 O2 N1 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H1 1 N1 CONECT H3 1 O3 CONECT H5 1 O2 END HET C3Y 24 HETNAM C3Y S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE FORMUL C3Y C5 H12 N2 O4 S1 RESIDUE C40 76 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 O6 H5C1 H5C2 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT C16 4 N15 C17 H161 H162 CONECT N15 3 C13 C16 H15 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C16 C18 C19 H17 CONECT C19 4 C17 C20 H191 H192 CONECT N21 3 C20 H211 H212 CONECT C20 4 C19 N21 C22 H20 CONECT C22 4 C20 O23 C24 H22 CONECT O23 2 C22 H23 CONECT C24 4 C22 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 3 C25 O28 N29 CONECT O28 1 C27 CONECT C30 4 N29 C31 H301 H302 CONECT N29 3 C27 C30 H29 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 H331 H332 H333 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H29 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET C40 76 HETNAM C40 N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-D HETNAM 2 C40 IMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE FORMUL C40 C25 H43 N3 O5 RESIDUE C41 92 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 O6 H5C1 H5C2 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 O13 CONECT O13 2 C12 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C15 C17 C20 H16 CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C16 C21 H201 H202 CONECT C21 4 C20 N22 C23 H21 CONECT N22 3 C21 H221 H222 CONECT C23 4 C21 O24 C25 H23 CONECT O24 2 C23 H24 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 C30 H26 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C30 3 C26 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H32 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C33 C35 C36 C37 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 3 C34 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 H391 H392 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 C21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H32 1 N32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H391 1 N39 CONECT H392 1 N39 END HET C41 92 HETNAM C41 ALISKIREN FORMUL C41 C30 H53 N3 O6 RESIDUE C42 35 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H4N1 H4N2 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT N 3 C3' HN1 HN2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT HN1 1 N CONECT HN2 1 N END HET C42 35 HETNAM C42 3'-AMINO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C42 C9 H15 N4 O6 P1 RESIDUE C43 45 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT OC' 2 CB' CD' CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET C43 45 HETNAM C43 2'-O-METHYOXYETHYL-CYTIDINE-5'-MONOPHOSPHATE FORMUL C43 C12 H20 N3 O9 P1 RESIDUE C45 38 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 O H4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT CM2 4 O HM21 HM22 HM23 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HA CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O 2 N4 CM2 CONECT O3P 1 P CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HA 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1P 1 O1P CONECT H2P 1 O2P END HET C45 38 HETNAM C45 N4-METHOXY-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C45 C10 H16 N3 O8 P1 RESIDUE C46 39 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 O4 H4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 N1 C5 H6 CONECT CM5 4 C5 C7 HM51 HM52 CONECT O4 2 N4 C7 CONECT C7 4 CM5 O4 H7C1 H7C2 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4 1 N4 CONECT H6 1 C6 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET C46 39 HETNAM C46 6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7-0NE(CYTID HETNAM 2 C46 INE)-5'-MONOPHOSPHATE FORMUL C46 C11 H16 N3 O8 P1 RESIDUE C48 56 CONECT O1 1 C9 CONECT O2 1 C11 CONECT O3 1 C12 CONECT O4 1 C21 CONECT N5 3 C12 C13 HN5 CONECT N6 3 C21 C22 C23 CONECT N7 3 C9 C24 HN7 CONECT N8 2 C26 C30 CONECT C9 3 O1 N7 C10 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 O2 C10 C12 CONECT C12 3 O3 N5 C11 CONECT C13 4 N5 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 O4 N6 C13 CONECT C22 4 N6 H221 H222 H223 CONECT C23 4 N6 H231 H232 H233 CONECT C24 4 N7 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 N8 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 N8 C29 H30 CONECT HN5 1 N5 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET C48 56 HETNAM C48 N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYR HETNAM 2 C48 IDIN-2-YL-ETHYL)-SUCCINAMIDE FORMUL C48 C22 H26 N4 O4 RESIDUE C49 38 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 N4 C5 CONECT N4 2 C4 HN1 CONECT C5 4 C4 C6 CM5 F CONECT C6 3 N1 C5 SG CONECT CM5 4 C5 HM51 HM52 HM53 CONECT F 1 C5 CONECT SG 1 C6 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HN1 1 N4 END HET C49 38 HETNAM C49 4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSP HETNAM 2 C49 HATE FORMUL C49 C10 H15 F1 N3 O7 P1 S1 RESIDUE C4A 71 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22A CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 C13 H6 CONECT C3 4 C2 C4 H31 H32 CONECT C8 3 O9 N7 O10 CONECT O9 1 C8 CONECT N7 3 C6 C8 HN7 CONECT O10 2 C8 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT O14 1 C13 CONECT C15 3 N16 N38 C13 CONECT N16 2 C15 O17 CONECT O17 2 N16 C18 CONECT C18 3 O17 C19 N38 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C23 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C33 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C32 C37 CONECT C32 3 C31 C33 C34 CONECT C33 4 C29 C32 H331 H332 CONECT C34 3 C32 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C31 C36 H37 CONECT N38 2 C15 C18 CONECT C13 3 C6 O14 C15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET C4A 71 HETNAM C4A ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-Y HETNAM 2 C4A LAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]P HETNAM 3 C4A ENTYL}CARBAMATE FORMUL C4A C28 H33 N5 O5 RESIDUE C4H 54 CONECT C1 3 C2 C3 C10 CONECT C2 3 C1 C13 H2 CONECT C3 3 C1 N4 C7 CONECT N4 3 C3 C5 C6 CONECT C5 4 N4 H51 H52 H53 CONECT C6 4 N4 H61 H62 H63 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 C11 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C2 C12 H13 CONECT S14 4 C11 N15 O26 O27 CONECT N15 3 S14 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 S25 H241 H242 CONECT S25 2 C24 H25 CONECT O26 1 S14 CONECT O27 1 S14 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 S25 END HET C4H 54 HETSYN C4H N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHY HETSYN 2 C4H L]-3-MERCAPTOPROPIONAMIDE HETNAM C4H N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUT HETNAM 2 C4H YL]-3-SULFANYLPROPANAMIDE FORMUL C4H C19 H27 N3 O3 S2 RESIDUE C4M 55 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 3 C5 C8 S12 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 3 C3 C8 C11 CONECT C11 4 C10 H111 H112 H113 CONECT S12 4 C7 O13 O14 N15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N15 3 S12 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 C21 H19 CONECT N20 3 C19 H201 H202 CONECT C21 4 C19 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET C4M 55 HETSYN C4M INHIBITOR OF THROMBIN HETNAM C4M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2 HETNAM 2 C4M ,3,6-TRIMETHYLBENZENESULFONAMIDE FORMUL C4M C20 H28 N2 O4 S1 RESIDUE C4P 61 CONECT N43 3 C40 C44 H43 CONECT C40 3 N43 O41 N1 CONECT O41 1 C40 CONECT N1 3 C40 C2 C6 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51A H52A CONECT C6 4 N1 C5 H61 H62 CONECT C44 4 N43 C45 C47 H44 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT N54 3 C45 C55 H54 CONECT C55 4 N54 C56 C58 H55 CONECT C56 3 C55 O57 H56 CONECT O57 1 C56 CONECT C58 4 C55 S1 H581 H582 CONECT S1 2 C58 C1 CONECT C1 4 S1 C62 H11 H12 CONECT C62 3 C1 C67 C63 CONECT C67 3 C62 C66 H67 CONECT C66 3 C67 C65 H66 CONECT C65 3 C66 C64 H65 CONECT C64 3 C65 C63 H64 CONECT C63 3 C62 C64 H63 CONECT C47 4 C44 C48 H471 H472 CONECT C48 3 C47 C49 C50 CONECT C49 3 C48 C51 H49 CONECT C51 3 C49 C53 H51 CONECT C53 3 C51 C52 H53 CONECT C52 3 C53 C50 H52 CONECT C50 3 C48 C52 H50 CONECT H43 1 N43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51A 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H44 1 C44 CONECT H54 1 N54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H67 1 C67 CONECT H66 1 C66 CONECT H65 1 C65 CONECT H64 1 C64 CONECT H63 1 C63 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H50 1 C50 END HET C4P 61 HETSYN C4P MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FOR HETSYN 2 C4P MYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE HETNAM C4P N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN- HETNAM 2 C4P 4-YLCARBONYL)-L-PHENYLALANINAMIDE FORMUL C4P C24 H29 N3 O4 S1 RESIDUE C4X 31 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O' H3' CONECT C4' 4 C3' O' H4'1 H4'2 CONECT O' 2 C3' C4' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET C4X 31 HETNAM C4X 3,4-EPOXYBUTYL-BETA-D-XYLOSIDE FORMUL C4X C9 H16 O6 RESIDUE C53 21 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N1 H5 CONECT N1 2 C5 C1 CONECT C1 3 C2 N1 C6 CONECT C6 3 C1 C7 H6C1 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C8 3 C7 O1 N2 CONECT O1 1 C8 CONECT N2 3 C8 C9 H2N CONECT C9 3 S1 N2 N3 CONECT N3 2 C9 H3N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H3N1 1 N3 CONECT H2N 1 N2 END HET C53 21 HETNAM C53 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOL HETNAM 2 C53 IDIN-4-ONE FORMUL C53 C9 H7 N3 O1 S1 RESIDUE C5A 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB1 4 CA CD HB11 HB12 CONECT CB2 4 CA CG2 HB21 HB22 CONECT CG2 4 CB2 CD HG21 HG22 CONECT CD 4 CB1 CG2 CE HD CONECT CE 3 CD OZ1 OZ2 CONECT OZ1 1 CE CONECT OZ2 2 CE HOZ2 CONECT HN1 1 N CONECT HN2 1 N CONECT HOXT 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD 1 CD CONECT HOZ2 1 OZ2 END HET C5A 23 HETSYN C5A 1S,3S-ACPD HETNAM C5A (1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid FORMUL C5A C7 H11 N1 O4 RESIDUE C5B 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB1 4 CA CD HB11 HB12 CONECT CB2 4 CA CG2 HB21 HB22 CONECT CG2 4 CB2 CD HG21 HG22 CONECT CD 4 CB1 CG2 CE HD CONECT CE 3 CD OZ1 OZ2 CONECT OZ1 1 CE CONECT OZ2 2 CE HOZ2 CONECT HN1 1 N CONECT HN2 1 N CONECT HOXT 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD 1 CD CONECT HOZ2 1 OZ2 END HET C5B 23 HETSYN C5B 1S,3R-ACPD HETNAM C5B (1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID FORMUL C5B C7 H11 N1 O4 RESIDUE C5C 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 C5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C1 C4 H51 H52 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HXT 1 OXT END HET C5C 28 HETNAM C5C S-CYCLOPENTYL THIOCYSTEINE FORMUL C5C C8 H15 N1 O2 S2 RESIDUE C5G 61 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO'2 CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D H3T CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O1' 2 PB C1' CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HOD CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO'6 CONECT O5' 2 C1' C5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO'2 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H3T 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HOD 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT HO'4 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO'6 1 O6' END HET C5G 61 HETNAM C5G [CYTIDINE-5'-PHOSPHATE]-BETA-GLUCOSYL-PHOSPHORIC ACID E HETNAM 2 C5G STER FORMUL C5G C15 H25 N3 O16 P2 RESIDUE C5M 68 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 3 C5 C8 S12 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 3 C3 C8 C11 CONECT C11 4 C10 H111 H112 H113 CONECT S12 4 C7 O13 O14 N15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N15 3 S12 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 C20 N27 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N27 3 C19 C28 H27 CONECT C28 4 N27 C29 H281 H282 CONECT C29 3 C28 C30 C35 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 CL34 C35 CONECT CL34 1 C33 CONECT C35 3 C29 C33 H35 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 END HET C5M 68 HETNAM C5M N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYL HETNAM 2 C5M BUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE FORMUL C5M C27 H33 Cl1 N2 O4 S1 RESIDUE C5P 35 CONECT O3P 2 P HOP3 CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2'1 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT HOP3 1 O3P CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET C5P 35 HETNAM C5P CYTIDINE-5'-MONOPHOSPHATE FORMUL C5P C9 H14 N3 O8 P1 RESIDUE C5X 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' O' H4' CONECT C5' 4 C4' O' H5'1 H5'2 CONECT O' 2 C4' C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' END HET C5X 34 HETNAM C5X 4,5-EPOXYPENTYL-BETA-D-XYLOSIDE FORMUL C5X C10 H18 O6 RESIDUE C60 112 CONECT CS1 4 CS2 CS3 CS4 SS CONECT CS2 4 CS1 HS21 HS22 HS23 CONECT CS3 4 CS1 HS31 HS32 HS33 CONECT CS4 4 CS1 HS41 HS42 HS43 CONECT SS 4 CS1 OS1 OS2 CNF CONECT OS1 1 SS CONECT OS2 1 SS CONECT CNF 4 SS CAF HNF1 HNF2 CONECT CAF 4 CNF CBF CF HAF CONECT CBF 4 CAF C1F HBF1 HBF2 CONECT C1F 3 CBF C2F C6F CONECT C2F 3 C1F C3F H2F CONECT C3F 3 C2F C4F H3F CONECT C4F 3 C3F C5F H4F CONECT C5F 3 C4F C6F H5F CONECT C6F 3 C1F C5F H6F CONECT CF 3 CAF OF NH CONECT OF 1 CF CONECT NH 3 CF CAH HNH CONECT CAH 4 NH CBH CH HAH CONECT CBH 4 CAH C1H HBH1 HBH2 CONECT C1H 3 CBH N1H C2H CONECT N1H 3 C1H C3H HNH1 CONECT C2H 3 C1H N2H H2H CONECT N2H 2 C2H C3H CONECT C3H 3 N1H N2H H3H CONECT CH 3 CAH OH NC CONECT OH 1 CH CONECT NC 3 CH CAC HNC CONECT CAC 4 NC CBC CC HAC CONECT CBC 4 CAC C1C HBC1 HBC2 CONECT C1C 4 CBC C2C C6C H1C CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C1C C5C H6C1 H6C2 CONECT CC 3 CAC OC CNV CONECT OC 1 CC CONECT CNV 4 CC CAV HNV1 HNV2 CONECT CAV 4 CNV CBV CV HAV CONECT CBV 4 CAV C1V C2V HBV CONECT C1V 4 CBV H1V1 H1V2 H1V3 CONECT C2V 4 CBV H2V1 H2V2 H2V3 CONECT CV 3 CAV OV NT CONECT OV 1 CV CONECT NT 3 CV C1T HNT CONECT C1T 4 NT C2T H1T1 H1T2 CONECT C2T 4 C1T C3T H2T1 H2T2 CONECT C3T 4 C2T C4T H3T1 H3T2 CONECT C4T 4 C3T H4T1 H4T2 H4T3 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS23 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS33 1 CS3 CONECT HS41 1 CS4 CONECT HS42 1 CS4 CONECT HS43 1 CS4 CONECT HNF1 1 CNF CONECT HNF2 1 CNF CONECT HAF 1 CAF CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F CONECT H6F 1 C6F CONECT HNH 1 NH CONECT HAH 1 CAH CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HNH1 1 N1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT HNC 1 NC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H1C 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HNV1 1 CNV CONECT HNV2 1 CNV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT H1V1 1 C1V CONECT H1V2 1 C1V CONECT H1V3 1 C1V CONECT H2V1 1 C2V CONECT H2V2 1 C2V CONECT H2V3 1 C2V CONECT HNT 1 NT CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT H3T1 1 C3T CONECT H3T2 1 C3T CONECT H4T1 1 C4T CONECT H4T2 1 C4T CONECT H4T3 1 C4T END HET C60 112 HETNAM C60 [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL HETNAM 2 C60 ]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROX HETNAM 3 C60 Y-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE FORMUL C60 C39 H61 N5 O6 S1 RESIDUE C61 82 CONECT C2 4 O3 H2C1 H2C2 H2C3 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 C11 CONECT O8 2 C9 C12 CONECT C9 4 O8 H9C1 H9C2 H9C3 CONECT C10 3 C11 C15 H10 CONECT C11 3 O7 C10 C12 CONECT C12 3 O8 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C21 H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 4 C17 C22 H211 H212 CONECT C22 4 C21 N23 C24 H22 CONECT N23 3 C22 H231 H232 CONECT C24 4 C22 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET C61 82 HETNAM C61 (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3- HETNAM 2 C61 (3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE FORMUL C61 C27 H48 N2 O5 RESIDUE C62 33 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 H6N1 H6N2 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 H6C1 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N2 O5 CONECT N2 3 C9 C8 HA CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT O5 1 C9 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6C1 1 C6 CONECT HA 1 N2 END HET C62 33 HETNAM C62 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]F HETNAM 2 C62 URAN-2-YL}BENZENESULFONAMIDE FORMUL C62 C14 H10 N2 O5 S2 RESIDUE C66 48 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' CB H5'1 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' H1'1 H1'2 CONECT N1 3 C8' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT CB 4 C5' CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET C66 48 HETNAM C66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE FORMUL C66 C14 H24 N6 O4 RESIDUE C6C 31 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 C6 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HXT 1 OXT END HET C6C 31 HETNAM C6C S-CYCLOHEXYL THIOCYSTEINE FORMUL C6C C9 H17 N1 O2 S2 RESIDUE C71 70 CONECT C2 4 C1 C3 H21 H22A CONECT C5 3 C6 N4 N7 CONECT C6 4 C5 H61 H62 H63 CONECT C1 4 C2 C27 C30 C31 CONECT C3 4 C2 N4 C12 H3 CONECT C9 3 S8 C22 C26 CONECT N4 3 C5 C3 HN4 CONECT N7 2 C5 S8 CONECT S8 4 C9 N7 O10 O11 CONECT O10 1 S8 CONECT O11 1 S8 CONECT C12 3 C3 N13 O14 CONECT N13 3 C12 C15 HN13 CONECT O14 1 C12 CONECT C15 4 N13 C17 C21 C16 CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C17 S19 H181 H182 CONECT S19 4 C18 C20 O32 O33 CONECT C20 4 S19 C21 H201 H202 CONECT C21 4 C15 C20 H211 H212 CONECT C22 3 C9 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C9 C25 H26 CONECT C27 4 C1 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C1 C29 H301 H302 CONECT C31 4 C1 H311 H312 H313 CONECT O32 1 S19 CONECT O33 1 S19 CONECT N34 3 C16 H341 H342 CONECT C16 4 C15 N34 H161 H162 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN13 1 N13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H161 1 C16 CONECT H162 1 C16 END HET C71 70 HETNAM C71 N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4 HETNAM 2 C71 -YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFON HETNAM 3 C71 YL)ETHANIMIDOYL]-L-ALANINAMIDE FORMUL C71 C23 H36 N4 O5 S2 RESIDUE C75 37 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 C61 H6 CONECT C61 4 N6 H611 H612 H613 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 HA CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N CONECT N2 3 C9 C8 H2N CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT H6 1 N6 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HA 1 C6 CONECT H3N 1 N3 CONECT H2N 1 N2 END HET C75 37 HETNAM C75 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH HETNAM 2 C75 YL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE FORMUL C75 C15 H13 N3 O4 S2 RESIDUE C78 88 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 C6 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 HC41 CONECT C5 3 C4 C7 HC51 CONECT C7 3 C5 C6 C8 CONECT C6 3 C2 C7 HC61 CONECT C8 4 C7 O9 HC81 HC82 CONECT O9 2 C8 C10 CONECT C10 3 O9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H121 CONECT C13 4 N12 C14 C21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C20 H171 CONECT C18 3 C15 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C17 C19 O23 CONECT C21 3 C13 O22 N28 CONECT O22 1 C21 CONECT O23 2 C20 P24 CONECT P24 4 O23 O25 O26 O27 CONECT O25 2 P24 H251 CONECT O26 1 P24 CONECT O27 2 P24 H271 CONECT N28 3 C21 C29 H281 CONECT C29 4 N28 C30 C34 C35 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 3 C29 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 H371 CONECT C38 4 N37 C39 C43 H381 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C38 C42 C44 H431 CONECT C44 3 C43 N45 O46 CONECT N45 3 C44 H451 H452 CONECT O46 1 C44 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H121 1 N12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H251 1 O25 CONECT H271 1 O27 CONECT H281 1 N28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 N37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H451 1 N45 CONECT H452 1 N45 END HET C78 88 HETNAM C78 [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYL HETNAM 2 C78 CARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC A HETNAM 3 C78 CID 3-AMINOBENZYLESTER FORMUL C78 C31 H42 N5 O9 P1 RESIDUE C7M 67 CONECT C1 4 O2 H42 H43 H44 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H45 CONECT C5 3 C4 C6 H46 CONECT C6 3 C5 C7 S9 CONECT C7 3 C6 C8 H47 CONECT C8 3 C3 C7 H48 CONECT S9 4 C6 O10 O11 N12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N12 3 S9 C13 H49 CONECT C13 4 N12 C14 H50 H51 CONECT C14 4 C13 O16 C17 H15 CONECT O16 2 C14 H52 CONECT C17 4 C14 C19 N26 H18 CONECT C19 4 C17 C20 H53 H54 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H55 CONECT C22 3 C21 C23 H56 CONECT C23 3 C22 C24 H57 CONECT C24 3 C23 C25 H58 CONECT C25 3 C20 C24 H59 CONECT N26 4 C17 C29 H27 H28 CONECT C29 4 N26 C30 H60 H61 CONECT C30 3 C29 C31 C36 CONECT C31 3 C30 C32 H62 CONECT C32 3 C31 CL33 C34 CONECT CL33 1 C32 CONECT C34 3 C32 C35 H63 CONECT C35 3 C34 C36 H64 CONECT C36 3 C30 C35 N37 CONECT N37 3 C36 C38 N41 CONECT C38 3 N37 N39 H65 CONECT N39 2 C38 N40 CONECT N40 3 N39 N41 H40 CONECT N41 3 N37 N40 H41 CONECT H42 1 C1 CONECT H43 1 C1 CONECT H44 1 C1 CONECT H45 1 C4 CONECT H46 1 C5 CONECT H47 1 C7 CONECT H48 1 C8 CONECT H49 1 N12 CONECT H50 1 C13 CONECT H51 1 C13 CONECT H15 1 C14 CONECT H52 1 O16 CONECT H18 1 C17 CONECT H53 1 C19 CONECT H54 1 C19 CONECT H55 1 C21 CONECT H56 1 C22 CONECT H57 1 C23 CONECT H58 1 C24 CONECT H59 1 C25 CONECT H27 1 N26 CONECT H28 1 N26 CONECT H60 1 C29 CONECT H61 1 C29 CONECT H62 1 C31 CONECT H63 1 C34 CONECT H64 1 C35 CONECT H65 1 C38 CONECT H40 1 N40 CONECT H41 1 N41 END HET C7M 67 HETSYN C7M INHIBITOR OF THROMBIN HETNAM C7M (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BEN HETNAM 2 C7M ZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-P HETNAM 3 C7M HENYLBUTAN-2-AMINIUM FORMUL C7M C25 H30 Cl1 N6 O4 S1 1+ RESIDUE C80 78 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 H7C1 H7C2 CONECT N8 3 C7 C16 C9 CONECT C16 3 N8 C15 H16 CONECT C9 3 N8 C14 C10 CONECT C13 3 C14 C12 H13 CONECT C14 3 C9 C13 C15 CONECT C15 3 C16 C14 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C17 3 C15 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 N25 C26 H24 CONECT N25 3 C24 H251 H252 CONECT C26 4 C24 O27 C28 H26 CONECT O27 2 C26 H27 CONECT C28 4 C26 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 3 C29 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H27 1 O27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H26 1 C26 END HET C80 78 HETNAM C80 (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIME HETNAM 2 C80 THYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE FORMUL C80 C30 H41 N3 O4 RESIDUE C85 34 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 H6N1 H6N2 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N2 CONECT N2 3 C9 C8 H3N1 CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3N1 1 N2 CONECT H3N2 1 N3 END HET C85 34 HETNAM C85 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH HETNAM 2 C85 YL]FURAN-2-YL}BENZENESULFONAMIDE FORMUL C85 C14 H11 N3 O4 S2 RESIDUE C8C 33 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 3 N1 N18 N3 CONECT C4 3 C5 N3 O5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N18 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 3 C14 C16 H15 CONECT C16 3 C12 N15 C17 CONECT C17 3 C9 C16 H17 CONECT N18 2 C2 C6 CONECT N3 3 C2 C4 H3 CONECT O5 1 C4 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 N15 END HET C8C 33 HETNAM C8C 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one FORMUL C8C C14 H14 N4 O1 RESIDUE C8E 55 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 O9 H81 H82 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO2 1 O21 END HET C8E 55 HETNAM C8E (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE FORMUL C8E C16 H34 O5 RESIDUE C90 59 CONECT C5 4 C6 N4 H51 H52 CONECT C6 3 C5 CC1 CC2 CONECT C9 3 C10 CD1 CD2 CONECT C10 2 C9 C11 CONECT O1 2 CA1 CA2 CONECT C11 2 C10 C12 CONECT C12 3 C11 CE1 CE2 CONECT C19 4 C18 C21 O20 H19 CONECT C15 3 C16 CF1 CF CONECT C16 3 C15 O16 N17 CONECT C18 4 C19 C22 N17 H18 CONECT C21 4 C19 H211 H212 H213 CONECT C22 3 C18 N23 O22 CONECT CA1 4 O1 CB1 HA11 HA12 CONECT CA2 4 O1 CB2 HA21 HA22 CONECT CB1 4 CA1 N4 HB11 HB12 CONECT CB2 4 CA2 N4 HB21 HB22 CONECT N4 3 C5 CB1 CB2 CONECT CC1 3 C6 CD1 HC1 CONECT CC2 3 C6 CD2 HC2 CONECT CD1 3 C9 CC1 HD1 CONECT CD2 3 C9 CC2 HD2 CONECT CE1 3 C12 CF1 HE1 CONECT CE2 3 C12 CF HE2 CONECT CF1 3 C15 CE1 HF1 CONECT CF 3 C15 CE2 HF CONECT O16 1 C16 CONECT N17 3 C16 C18 HN17 CONECT O20 2 C19 HO20 CONECT N23 3 C22 O24 HN23 CONECT O22 1 C22 CONECT O24 2 N23 HO24 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HC1 1 CC1 CONECT HC2 1 CC2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HF1 1 CF1 CONECT HF 1 CF CONECT HN17 1 N17 CONECT HO20 1 O20 CONECT HN23 1 N23 CONECT HO24 1 O24 END HET C90 59 HETNAM C90 N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}- HETNAM 2 C90 4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide FORMUL C90 C24 H27 N3 O5 RESIDUE C94 37 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 H6N1 H6N2 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C24 C14 CONECT C24 4 C15 F26 F27 F25 CONECT F26 1 C24 CONECT F27 1 C24 CONECT F25 1 C24 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N2 CONECT N2 3 C9 C8 H3N1 CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3N1 1 N2 CONECT H3N2 1 N3 END HET C94 37 HETNAM C94 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH HETNAM 2 C94 YL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE FORMUL C94 C15 H10 F3 N3 O4 S2 RESIDUE C95 32 CONECT O4 1 C19 CONECT O3 2 C19 H3 CONECT C16 3 C15 C17 C19 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 HA CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N2 CONECT N2 3 C9 C8 H3N1 CONECT C19 3 O4 O3 C16 CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT H3 1 O3 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT HA 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3N1 1 N2 CONECT H3N2 1 N3 END HET C95 32 HETNAM C95 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH HETNAM 2 C95 YL]FURAN-2-YL}BENZOIC ACID FORMUL C95 C15 H10 N2 O4 S1 RESIDUE C96 37 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 H6N1 H6N2 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 C20 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N2 CONECT N2 3 C9 C8 H3N1 CONECT C8 3 C7 N2 O1 CONECT C20 4 C6 H201 H202 H203 CONECT O1 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3N1 1 N2 CONECT H3N2 1 N3 END HET C96 37 HETNAM C96 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)E HETNAM 2 C96 THYL]-2-FURYL}BENZENESULFONAMIDE FORMUL C96 C15 H13 N3 O4 S2 RESIDUE C99 30 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HOG1 CONECT C1 4 CA1 O1 N2 N3 CONECT O1 2 C1 HO1 CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 O4 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT O4 1 CA2 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HOG1 1 OG1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET C99 30 HETSYN C99 CHROMOPHORE (THR-PHE-GLY) HETNAM C99 {(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,5 HETNAM 2 C99 -DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID FORMUL C99 C8 H13 N3 O6 RESIDUE CA 1 END HET CA 1 HETNAM CA CALCIUM ION FORMUL CA Ca1 2+ RESIDUE CA1 17 CONECT CX5 4 CX6 H1 HX51 HX52 CONECT CX6 4 CX5 CX7 H2 H3 CONECT CX7 3 CX6 OX8 OX9 CONECT OX8 1 CX7 CONECT OX9 2 CX7 CJ1 CONECT CJ1 4 OX9 CJ2 H4 H5 CONECT CJ2 4 CJ1 H6 H7 H8 CONECT H1 1 CX5 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT H2 1 CX6 CONECT H3 1 CX6 CONECT H4 1 CJ1 CONECT H5 1 CJ1 CONECT H6 1 CJ2 CONECT H7 1 CJ2 CONECT H8 1 CJ2 END HET CA1 17 HETNAM CA1 ETHYL PROPIONATE FORMUL CA1 C5 H10 O2 RESIDUE CA2 44 CONECT O2 1 C7 CONECT C7 3 O2 O1 C1 CONECT O1 2 C7 H1 CONECT C1 4 C7 O3 C2 C6 CONECT O3 2 C1 H3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 C8 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HC CONECT C6 4 C1 C5 H6C1 H6C2 CONECT C8 4 C3 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 3 O11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H1 1 O1 CONECT H3 1 O3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT HA 1 C3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT HC 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET CA2 44 HETSYN CA2 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARB HETSYN 2 CA2 OXYLIC A CID HETNAM CA2 (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLO HETNAM 2 CA2 HEXANECARBOXYLIC ACID FORMUL CA2 C16 H22 O6 RESIDUE CA3 120 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CP9 CONECT CP8 4 CP9 CPA CPB CP7 CONECT CP9 4 O7 CP8 HP91 HP92 CONECT CPA 4 CP8 HPA1 HPA2 HPA3 CONECT CPB 4 CP8 HPB1 HPB2 HPB3 CONECT CP7 4 CP8 OP3 CP6 HP7 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CA1 CONECT CT2 4 CT3 CT1 HT21 HT22 CONECT CT3 3 CT2 CT4 CT6 CONECT CT4 3 CT3 CT5 C11 CONECT CT5 3 CT4 NT6 CT7 CONECT C11 3 CT4 CT9 HT10 CONECT CT6 3 CT3 NT6 HT6 CONECT NT6 3 CT5 CT6 HNT6 CONECT CT7 3 CT5 CT8 HT7 CONECT CT9 3 C11 CT8 HT9 CONECT CT8 3 CT7 CT9 HT8 CONECT CA1 4 S CA3 HA11 HA12 CONECT CA2 3 OA2 NT1 CA5 CONECT OA2 1 CA2 CONECT NT1 3 CA2 CT1 HT1 CONECT CT1 4 CT2 NT1 HT11 HT12 CONECT CA3 4 CA1 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 HA41 HA42 CONECT CA5 4 CA2 CA4 HA51 HA52 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H32 1 O32 CONECT H33 1 O33 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HPA3 1 CPA CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HPB3 1 CPB CONECT HP7 1 CP7 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HT21 1 CT2 CONECT HT22 1 CT2 CONECT HT10 1 C11 CONECT HT6 1 CT6 CONECT HNT6 1 NT6 CONECT HT7 1 CT7 CONECT HT9 1 CT9 CONECT HT8 1 CT8 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HT1 1 NT1 CONECT HT11 1 CT1 CONECT HT12 1 CT1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 END HET CA3 120 HETNAM CA3 COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE FORMUL CA3 C36 H54 N9 O17 P3 S1 RESIDUE CA4 58 CONECT C4 3 C5 C3 H4 CONECT C14 4 C8 C13 C15 H14 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 CL6 CONECT C11 4 C9 C12 H111 H112 CONECT C7 3 C6 C8 H7 CONECT C8 4 C14 C7 C9 H8 CONECT C9 4 C11 C8 C10 H9 CONECT C10 4 C5 C9 C19 C1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C14 C12 C18 C17 CONECT C3 3 C4 C2 O3 CONECT C19 4 C10 H191 H192 H193 CONECT C1 4 C10 C22 C2 H1 CONECT C22 4 C1 C2 H221 H222 CONECT C2 4 C3 C1 C22 H2 CONECT O3 1 C3 CONECT CL6 1 C6 CONECT C18 4 C13 H181 H182 H183 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O17 CONECT C20 3 C17 C21 O20 CONECT C21 4 C20 H211 H212 H213 CONECT O20 1 C20 CONECT O17 2 C17 C23 CONECT C23 3 O17 C24 O23 CONECT C24 4 C23 H241 H242 H243 CONECT O23 1 C23 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H1 1 C1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET CA4 58 HETNAM CA4 CYPROTERONE ACETATE FORMUL CA4 C24 H29 Cl1 O4 RESIDUE CA5 111 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CP9 CONECT CP8 4 CP9 CPA CPB CP7 CONECT CP9 4 O7 CP8 HP91 HP92 CONECT CPA 4 CP8 HCA1 HCA2 HCA3 CONECT CPB 4 CP8 HCB1 HCB2 HCB3 CONECT CP7 4 CP8 OP3 CP6 HP7 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CA1 CONECT CT2 4 CT3 CT1 HT21 HT22 CONECT CT3 3 CT2 CT4 CT6 CONECT CT4 3 CT3 CT5 C11 CONECT CT5 3 CT4 NT6 CT7 CONECT C11 3 CT4 CT9 HT10 CONECT CT6 3 CT3 NT6 HT6 CONECT NT6 3 CT5 CT6 HNT6 CONECT CT7 3 CT5 CT8 HT7 CONECT CT9 3 C11 CT8 BR CONECT CT8 3 CT7 CT9 HT8 CONECT CA1 4 S CA2 HA11 HA12 CONECT CA2 3 CA1 OA2 NT1 CONECT OA2 1 CA2 CONECT NT1 3 CA2 CT1 HT1 CONECT CT1 4 CT2 NT1 HT11 HT12 CONECT BR 1 CT9 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H32 1 O32 CONECT H33 1 O33 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HCA1 1 CPA CONECT HCA2 1 CPA CONECT HCA3 1 CPA CONECT HCB1 1 CPB CONECT HCB2 1 CPB CONECT HCB3 1 CPB CONECT HP7 1 CP7 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HT21 1 CT2 CONECT HT22 1 CT2 CONECT HT10 1 C11 CONECT HT6 1 CT6 CONECT HNT6 1 NT6 CONECT HT7 1 CT7 CONECT HT8 1 CT8 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HT1 1 NT1 CONECT HT11 1 CT1 CONECT HT12 1 CT1 END HET CA5 111 HETNAM CA5 COA-S-ACETYL 5-BROMOTRYPTAMINE FORMUL CA5 C33 H47 Br1 N9 O17 P3 S1 RESIDUE CAA 94 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2'1 H2'2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 H4'1 H4'2 H4'3 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2'1 1 C2 CONECT H2'2 1 C2 CONECT H4'1 1 C4 CONECT H4'2 1 C4 CONECT H4'3 1 C4 END HET CAA 94 HETNAM CAA ACETOACETYL-COENZYME A FORMUL CAA C25 H40 N7 O18 P3 S1 RESIDUE CAB 18 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C4' N4 H4 CONECT C4' 3 C4 O1' OXT CONECT N4 3 C4 HN41 HN42 CONECT O1 1 C1 CONECT O1' 1 C4' CONECT OXT 2 C4' HXT CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HXT 1 OXT END HET CAB 18 HETNAM CAB 4-CARBOXY-4-AMINOBUTANAL FORMUL CAB C5 H9 N1 O3 RESIDUE CAC 11 CONECT AS 4 O1 O2 C1 C2 CONECT O1 1 AS CONECT O2 1 AS CONECT C1 4 AS H11 H12 H13 CONECT C2 4 AS H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET CAC 11 HETNAM CAC CACODYLATE ION FORMUL CAC C2 H6 As1 O2 1- RESIDUE CAD 12 CONECT AS 4 C1 C2 O1 O2 CONECT C1 4 AS H11 H12 H13 CONECT C2 4 AS H21 H22 H23 CONECT O1 2 AS HO1 CONECT O2 1 AS CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO1 1 O1 END HET CAD 12 HETSYN CAD HYDROXYDIMETHYLARSINE OXIDE HETNAM CAD CACODYLIC ACID FORMUL CAD C2 H7 As1 O2 RESIDUE CAE 28 CONECT C1 4 C2 C6 C7 C10 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C1 H101 H102 H103 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CAE 28 HETNAM CAE CAMPHANE FORMUL CAE C10 H18 RESIDUE CAF 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT SG 2 CB AS CONECT AS 4 SG CE1 CE2 O1 CONECT CE1 4 AS HE11 HE12 HE13 CONECT CE2 4 AS HE21 HE22 HE23 CONECT O1 1 AS CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 END HET CAF 23 HETSYN CAF CYSTEIN-S-YL CACODYLATE HETNAM CAF S-DIMETHYLARSINOYL-CYSTEINE FORMUL CAF C5 H12 As1 N1 O3 S1 RESIDUE CAG 66 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG C' CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5B CONECT C5B 4 O5' C4B H5'1 H5'2 CONECT C4B 4 C5B O4' C3B H4B CONECT O4' 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B HO3 CONECT C2B 4 C3B O2' C1B H2' CONECT O2' 2 C2B HO2 CONECT C1B 4 O4' C2B N9 H1' CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C' 4 O3G CM' C1' H' CONECT CM' 4 C' HCM1 HCM2 HCM3 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' O'L O'M CONECT O'L 1 N2' CONECT O'M 1 N2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HOG2 1 O2G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3 1 O3' CONECT H2' 1 C2B CONECT HO2 1 O2' CONECT H1' 1 C1B CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H' 1 C' CONECT HCM1 1 CM' CONECT HCM2 1 CM' CONECT HCM3 1 CM' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET CAG 66 HETNAM CAG GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ES HETNAM 2 CAG TER] FORMUL CAG C18 H23 N6 O16 P3 RESIDUE CAH 28 CONECT C1 4 C2 C6 C7 C10 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C1 H101 H102 H103 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CAH 28 HETNAM CAH 5-EXO-HYDROXYCAMPHOR FORMUL CAH C10 H16 O2 RESIDUE CAI 126 CONECT C20 4 C21 C6 H201 H202 CONECT C21 3 C20 O21 H21 CONECT O21 1 C21 CONECT C1 3 C2 O1 O15 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C20 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C22 H8 CONECT C9 3 C8 C10 O9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 O12 H12 CONECT C13 4 C12 C14 O12 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C22 4 C8 H221 H222 H223 CONECT O1 1 C1 CONECT O9 1 C9 CONECT O12 2 C12 C13 CONECT O15 2 C1 C15 CONECT C1A 4 C2A O1A O5A HC1A CONECT C2A 4 C1A C3A O2A HC2A CONECT C3A 4 C2A C4A N3A HC3A CONECT C4A 4 C3A C5A O1B HC4A CONECT C5A 4 C4A C6A O5A HC5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A HO2A CONECT N3A 3 C3A C7A C8A CONECT O5A 2 C1A C5A CONECT O4 2 C4 C19 CONECT C1B 4 C2B O1B O5B HC1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B HC4B CONECT C5B 4 C4B C6B O5B HC5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT O1B 2 C4A C1B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT C1C 3 O4B C2C O1C CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C C5C HC3C CONECT C4C 4 C3C H4C1 H4C2 H4C3 CONECT C5C 4 C3C H5C1 H5C2 H5C3 CONECT O1C 1 C1C CONECT C17 3 C18 O3 O17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 O4 H191 H192 H193 CONECT O3 2 C3 C17 CONECT O17 1 C17 CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HO2A 1 O2A CONECT HC1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT HO3B 1 O3B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT HC3C 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C3 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A END HET CAI 126 HETNAM CAI CARBOMYCIN A FORMUL CAI C42 H67 N1 O16 RESIDUE CAK 31 CONECT OAN 1 PAM CONECT PAM 4 OAN OAO OAP OAL CONECT OAO 2 PAM HAO CONECT OAP 2 PAM HAP CONECT OAL 2 PAM CAK CONECT CAK 4 OAL CAF HAK1 HAK2 CONECT CAF 4 CAK CAA CAE HAF CONECT CAA 4 CAF OAG CAB HAA CONECT OAG 2 CAA HAG CONECT CAB 4 CAA OAH CAC HAB CONECT OAH 2 CAB HAH CONECT CAC 4 CAB OAI CAD HAC CONECT OAI 2 CAC HAI CONECT CAD 4 CAC OAJ CAE HAD CONECT OAJ 2 CAD HAJ CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT HAO 1 OAO CONECT HAP 1 OAP CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAG 1 OAG CONECT HAB 1 CAB CONECT HAH 1 OAH CONECT HAC 1 CAC CONECT HAI 1 OAI CONECT HAD 1 CAD CONECT HAJ 1 OAJ CONECT HAE1 1 CAE CONECT HAE2 1 CAE END HET CAK 31 HETSYN CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL HETSYN 2 CAK PHOSPHORIC ACID HETNAM CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL HETNAM 2 CAK DIHYDROGEN PHOSPHATE FORMUL CAK C7 H15 O8 P1 RESIDUE CAL 51 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA2 HM1 HM2 CONECT CA2 4 CM CB2 C HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HXT 1 OXT END HET CAL 51 HETNAM CAL 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID FORMUL CAL C16 H31 N1 O3 RESIDUE CAM 27 CONECT C1 4 C2 C6 C7 C10 CONECT C2 3 C1 O C3 CONECT O 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C1 H101 H102 H103 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CAM 27 HETNAM CAM CAMPHOR FORMUL CAM C10 H16 O1 RESIDUE CAN 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB OG HG1 HG2 CONECT OG 2 CG NZ CONECT NZ 3 OG HNZ1 HNZ2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HXT 1 OXT END HET CAN 19 HETNAM CAN CANALINE FORMUL CAN C4 H10 N2 O3 RESIDUE CAO 85 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P O1P CONECT O1P 2 S1P HOS1 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HOS1 1 O1P END HET CAO 85 HETNAM CAO OXIDIZED COENZYME A FORMUL CAO C21 H36 N7 O17 P3 S1 RESIDUE CAP 35 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 C O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT C 3 C2 O6 O7 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P2 CONECT O6 1 C CONECT O7 2 C HO7 CONECT P1 4 O1 O1P O2P O3P CONECT P2 4 O5 O4P O5P O6P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET CAP 35 HETNAM CAP 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE FORMUL CAP C6 H14 O13 P2 RESIDUE CAQ 14 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CAQ 14 HETSYN CAQ 1,2-DIHYDROXYBENZENE HETNAM CAQ CATECHOL FORMUL CAQ C6 H6 O2 RESIDUE CAR 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CAR 35 HETNAM CAR CYTOSINE ARABINOSE-5'-PHOSPHATE FORMUL CAR C9 H14 N3 O8 P1 RESIDUE CAS 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT SG 2 CB AS CONECT AS 3 SG CE1 CE2 CONECT CE1 4 AS HE11 HE12 HE13 CONECT CE2 4 AS HE21 HE22 HE23 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 END HET CAS 22 HETNAM CAS S-(DIMETHYLARSENIC)CYSTEINE FORMUL CAS C5 H12 As1 N1 O2 S1 RESIDUE CAT 50 CONECT C1 4 C2 NE1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT CA1 4 NE1 HA11 HA12 HA13 CONECT CB1 4 NE1 HB11 HB12 HB13 CONECT CC1 4 NE1 HC11 HC12 HC13 CONECT NE1 4 C1 CA1 CB1 CC1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HC11 1 CC1 CONECT HC12 1 CC1 CONECT HC13 1 CC1 END HET CAT 50 HETNAM CAT DODECANE-TRIMETHYLAMINE FORMUL CAT C15 H34 N1 1+ RESIDUE CAU 44 CONECT O17 2 C16 H17 CONECT C16 4 O17 C18 C15 H16 CONECT C18 4 C16 N19 H181 H182 CONECT N19 3 C18 C20 H191 CONECT C20 4 N19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C15 4 C16 O14 H151 H152 CONECT O14 2 C15 C13 CONECT C13 3 O14 C12 C9 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C8 H10 CONECT C8 3 C10 C9 N7 CONECT C9 3 C13 C8 C4 CONECT N7 3 C8 C3 H7 CONECT C3 3 N7 C4 C2 CONECT C4 3 C9 C3 C5 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT H17 1 O17 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 N19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 N7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 END HET CAU 44 HETSYN CAU (S)-Carazolol HETNAM CAU (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2 HETNAM 2 CAU -ol FORMUL CAU C18 H22 N2 O2 RESIDUE CAV 49 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CB1 HH CONECT OH 2 CH HO CONECT CB1 4 CH CA' OB1 HB1 CONECT CA' 4 CB1 CB' C HA' CONECT CB' 4 CA' CG1 CG2 HB' CONECT CG1 4 CB' HG11 HG12 HG13 CONECT CG2 4 CB' HG21 HG22 HG23 CONECT OB1 2 CB1 HOB1 CONECT C 3 CA' O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HB1 1 CB1 CONECT HA' 1 CA' CONECT HB' 1 CB' CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOB1 1 OB1 CONECT HXT 1 OXT END HET CAV 49 HETNAM CAV 5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-HEXANOIC HETNAM 2 CAV ACID FORMUL CAV C15 H29 N1 O4 RESIDUE CAX 31 CONECT O3 2 C10 HO3 CONECT C10 4 O3 O2 C9 H10 CONECT O2 2 C10 HO2 CONECT C9 4 C10 C1 H91 H92 CONECT C1 4 C9 C2 C5 H1 CONECT C2 4 C1 C8 C7 C3 CONECT C8 4 C2 H81 H82 H83 CONECT C7 4 C2 H71 H72 H73 CONECT C3 4 C2 C6 C4 H3 CONECT C6 4 C3 H61 H62 H63 CONECT C4 3 C3 O1 C5 CONECT O1 1 C4 CONECT C5 4 C1 C4 H51 H52 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 END HET CAX 31 HETSYN CAX (2S,4S)-ALPHA-CAMPHOLINIC ACID HETNAM CAX (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENT HETNAM 2 CAX ANONE FORMUL CAX C10 H18 O3 RESIDUE CAY 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SD HB1 HB2 CONECT CG 4 SD CE HG1 HG2 CONECT SD 2 CB CG CONECT CE 3 CG OF1 OF2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OF1 1 CE CONECT OF2 2 CE HF2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT CONECT HF2 1 OF2 END HET CAY 20 HETNAM CAY CARBOXYMETHYLENECYSTEINE FORMUL CAY C5 H9 N1 O4 S1 RESIDUE CAZ 50 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 HC31 HC32 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4AO CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 HC6 CONECT C7 4 C6 C8 N10 HC7 CONECT C8 3 C7 O9 HC8 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10N CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 C19 C20 C21 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15C CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 H181 H182 CONECT N19 2 C14 C17 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C18 O2A O2B CONECT O2A 2 C21 H2AO CONECT O2B 1 C21 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3' CONECT HC32 1 C3' CONECT H4AO 1 O4A CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10N 1 N10 CONECT H15C 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2AO 1 O2A END HET CAZ 50 HETNAM CAZ ACYLATED CEFTAZIDIME FORMUL CAZ C17 H19 N5 O7 S2 RESIDUE CB1 26 CONECT C 3 C1 C8 H1 CONECT C1 3 C C2 N CONECT C2 3 C1 C4 C3 CONECT C4 3 C2 C5 H41 CONECT C5 3 C4 C8 N6 CONECT C8 3 C C5 N3 CONECT N 3 C1 O1 O2 CONECT O1 1 N CONECT O2 1 N CONECT C3 3 C2 N1 O CONECT N1 3 C3 HN11 HN12 CONECT O 1 C3 CONECT N6 3 C5 C7 C9 CONECT C7 4 N6 C9 H71 H72 CONECT C9 4 N6 C7 H91 H92 CONECT N3 3 C8 O3 O4 CONECT O3 1 N3 CONECT O4 1 N3 CONECT H1 1 C CONECT H41 1 C4 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 END HET CB1 26 HETSYN CB1 CB1954 HETNAM CB1 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE FORMUL CB1 C9 H8 N4 O5 RESIDUE CB2 35 CONECT O3' 2 C3' HO3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P H2P CONECT OP3 2 P H3P CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 BR C4 CONECT BR 1 C5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT HO3' 1 O3' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H2P 1 OP2 CONECT H3P 1 OP3 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET CB2 35 HETSYN CB2 5-BROMO-CYTIDINEMONOPHOSPHATE HETNAM CB2 PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-PYRIM HETNAM 2 CB2 IDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] E HETNAM 3 CB2 STER FORMUL CB2 C9 H13 Br1 N3 O8 P1 RESIDUE CB3 58 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 CP1 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N10 CP2 HP11 HP12 CONECT CP2 2 CP1 CP3 CONECT CP3 2 CP2 HP3 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HP3 1 CP3 END HET CB3 58 HETNAM CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID FORMUL CB3 C24 H23 N5 O6 RESIDUE CB4 37 CONECT B 3 OB1 OB2 C7 CONECT OB1 2 B HB1O CONECT OB2 2 B HB2O CONECT C7 4 B N10 HC71 HC72 CONECT N10 3 C7 C11 H10N CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 C19 C20 C21 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15C CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 H181 H182 CONECT N19 2 C14 C17 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C18 O2A O2B CONECT O2A 1 C21 CONECT O2B 2 C21 H2BO CONECT HB1O 1 OB1 CONECT HB2O 1 OB2 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H10N 1 N10 CONECT H15C 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2BO 1 O2B END HET CB4 37 HETNAM CB4 PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)- HETNAM 2 CB4 4-THIAZOLEACETYL]AMINO]METHANEBORONATE FORMUL CB4 C10 H15 B1 N4 O6 S1 RESIDUE CB5 45 CONECT H7 1 B7 CONECT H24 1 B24 CONECT H29 1 B29 CONECT H25 1 B25 CONECT H30 1 B30 CONECT H32 1 B32 CONECT H31 1 B31 CONECT H26 1 B26 CONECT H22 1 C22 CONECT H27 1 B27 CONECT H8 1 B8 CONECT H4 1 B4 CONECT H9 1 B9 CONECT H5 1 B5 CONECT H12 1 B12 CONECT H11 1 B11 CONECT H6 1 B6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H28 1 B28 CONECT H21 1 C21 CONECT H10 1 B10 END HET CB5 45 HETNAM CB5 COBALT BIS(1,2-DICARBOLLIDE) FORMUL CB5 C4 H22 B18 Co1 RESIDUE CBA 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT C6 3 N1 C5 H6 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 C5A P CONECT N 3 C4A CA HN CONECT CA 4 N OA CB C CONECT OA 2 CA HOA CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT C 3 CA O OT CONECT O 1 C CONECT OT 2 C HOT CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT HOA 1 OA CONECT HB 1 CB CONECT HOB 1 OB CONECT HOT 1 OT CONECT HOD2 1 OD2 END HET CBA 43 HETNAM CBA N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE FORMUL CBA C12 H17 N2 O11 P1 RESIDUE CBB 63 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C3 C8 C10 CONECT C8 3 N7 C9 C31 CONECT C9 3 C4 C8 HC9 CONECT C10 4 N7 C11 H101 H102 CONECT C11 3 C10 C14 C18 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H16 H161 CONECT C17 4 C16 C18 C19 H17 CONECT C18 3 C11 C17 H118 CONECT C19 3 C17 N20 N21 CONECT N20 3 C19 H201 H202 CONECT N21 2 C19 H21 CONECT C31 3 C8 O32 O49 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H331 H332 CONECT C34 4 C33 C37 C41 H334 CONECT C37 4 C34 C38 H37 H371 CONECT C38 4 C37 C39 H38 H381 CONECT C39 4 C38 C40 H39 H391 CONECT C40 4 C39 C41 C42 H40 CONECT C41 4 C34 C40 H411 H412 CONECT C42 3 C40 N43 N44 CONECT N43 3 C42 H431 H432 CONECT N44 2 C42 H44 CONECT O49 1 C31 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H161 1 C16 CONECT H17 1 C17 CONECT H118 1 C18 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H21 1 N21 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H334 1 C34 CONECT H37 1 C37 CONECT H371 1 C37 CONECT H38 1 C38 CONECT H381 1 C38 CONECT H39 1 C39 CONECT H391 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H44 1 N44 END HET CBB 63 HETNAM CBB 1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID HETNAM 2 CBB 3-CARBAMIMIDOYL-BENZYLESTER FORMUL CBB C25 H31 N5 O2 RESIDUE CBC 37 CONECT F49 1 C46 CONECT C46 4 F49 F50 F51 C41 CONECT F50 1 C46 CONECT F51 1 C46 CONECT C41 3 C46 C42 C40 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C40 H45 CONECT C40 3 C41 C45 S1 CONECT S1 4 C40 O38 O39 N33 CONECT O38 1 S1 CONECT O39 1 S1 CONECT N33 3 S1 N32 H33 CONECT N32 3 N33 C39 H32 CONECT C39 3 N32 O37 C54 CONECT O37 1 C39 CONECT C54 3 C39 C53 O40 CONECT C53 3 C54 C50 H53 CONECT O40 2 C54 C51 CONECT C51 3 O40 C50 C52 CONECT C50 3 C53 C51 C49 CONECT C49 3 C50 C48 H49 CONECT C52 3 C51 C47 H52 CONECT C47 3 C52 C48 H47 CONECT C48 3 C49 C47 CL1 CONECT CL1 1 C48 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H33 1 N33 CONECT H32 1 N32 CONECT H53 1 C53 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H47 1 C47 END HET CBC 37 HETNAM CBC N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)B HETNAM 2 CBC ENZENESULFONOHYDRAZIDE FORMUL CBC C16 H10 Cl1 F3 N2 O4 S1 RESIDUE CBD 71 CONECT C1 3 SA C2 C14 CONECT SA 4 C1 O1A O2A O3A CONECT O1A 1 SA CONECT O2A 1 SA CONECT O3A 2 SA HOA3 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C3 C11 C13 CONECT C13 3 C12 C14 NB CONECT C14 3 C1 C13 H14 CONECT NB 3 C13 CB5 HNB CONECT CB1 3 SB CB2 CB6 CONECT SB 4 CB1 O1B O2B O3B CONECT O1B 1 SB CONECT O2B 1 SB CONECT O3B 2 SB HOB3 CONECT CB2 3 CB1 CB3 NC CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 NB CB4 CB6 CONECT CB6 3 CB1 CB5 HB6 CONECT NC 3 CB2 CC6 HNC CONECT NC1 2 CC2 CC6 CONECT CC2 3 NC1 CL NC3 CONECT CL 1 CC2 CONECT NC3 2 CC2 CC4 CONECT CC4 3 NC3 NC5 ND CONECT NC5 2 CC4 CC6 CONECT CC6 3 NC NC1 NC5 CONECT ND 3 CC4 CD2 HND CONECT CD1 3 SD CD2 CD6 CONECT SD 4 CD1 O1D O2D O3D CONECT O1D 1 SD CONECT O2D 1 SD CONECT O3D 2 SD HOD3 CONECT CD2 3 ND CD1 CD3 CONECT CD3 3 CD2 CD4 HD3 CONECT CD4 3 CD3 CD5 HD4 CONECT CD5 3 CD4 CD6 HD5 CONECT CD6 3 CD1 CD5 HD6 CONECT HOA3 1 O3A CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT HNB 1 NB CONECT HOB3 1 O3B CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HNC 1 NC CONECT HND 1 ND CONECT HOD3 1 O3D CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HD5 1 CD5 CONECT HD6 1 CD6 END HET CBD 71 HETNAM CBD CIBACRON BLUE FORMUL CBD C29 H20 Cl1 N7 O11 S3 RESIDUE CBE 29 CONECT C1 4 C2 H11 H12A H13A CONECT C2 3 C1 C3 O7 CONECT C3 3 C2 S4 C8 CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C2 C6 CONECT C8 3 C3 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET CBE 29 HETSYN CBE 5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID; CARBO HETSYN 2 CBE XIN; CBX HETNAM CBE 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMI HETNAM 2 CBE DE FORMUL CBE C12 H13 N1 O2 S1 RESIDUE CBF 28 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C7 C2 CONECT O1 2 C1 HO1 CONECT C7 3 C1 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 HN11 HN12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET CBF 28 HETNAM CBF C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE FORMUL CBF C7 H13 N1 O7 RESIDUE CBG 10 CONECT C1 3 O1 C2 H11 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET CBG 10 HETNAM CBG PROPANAL FORMUL CBG C3 H6 O1 RESIDUE CBH 32 CONECT O11 2 C12 H11 CONECT C12 3 O11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 N15 C16 H14 CONECT N15 3 C14 H151 H152 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 S18 H171 H172 CONECT S18 2 C17 C19 CONECT C19 4 S18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H102 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 O25 O24 CONECT O25 1 C23 CONECT O24 2 C23 H24 CONECT H11 1 O11 CONECT H14 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H102 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 O24 END HET CBH 32 HETNAM CBH S-(D-CARBOXYBUTYL)-L-HOMOCYSTEINE FORMUL CBH C9 H17 N1 O4 S1 RESIDUE CBI 45 CONECT C1 4 C2 O5 O4' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1 C4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET CBI 45 HETNAM CBI CELLOBIOSE FORMUL CBI C12 H22 O11 RESIDUE CBL 38 CONECT C1 3 C2 C6 N11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 O18 O19 CONECT N11 3 C1 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 CL14 H131 H132 CONECT CL14 1 C13 CONECT C15 4 N11 C16 H151 H152 CONECT C16 4 C15 CL17 H161 H162 CONECT CL17 1 C16 CONECT O18 1 C10 CONECT O19 2 C10 HO9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO9 1 O19 END HET CBL 38 HETNAM CBL CHLORAMBUCIL FORMUL CBL C14 H19 Cl2 N1 O2 RESIDUE CBM 8 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 H21 H22 H23 CONECT O1 1 C1 CONECT O2 2 C1 HO1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO1 1 O2 END HET CBM 8 HETNAM CBM CARBOXYMETHYL GROUP FORMUL CBM C2 H4 O2 RESIDUE CBN 86 CONECT C7 4 O1 H71 H72 H73 CONECT C8 4 C24 H81 H82 H83 CONECT C12 4 C24 H121 H122 H123 CONECT C13 4 C21 C24 O1 H13 CONECT C21 4 C13 C22 O2 H21 CONECT C22 4 C21 C23 O11 H22 CONECT C23 4 C22 O3 O4 H23 CONECT C24 4 C8 C12 C13 O3 CONECT CL1 1 C28 CONECT C27 3 C28 C35 O4 CONECT C28 3 CL1 C27 C4 CONECT C4 3 C28 C32 O6 CONECT C11 3 C31 O6 O7 CONECT C31 3 C11 C9 N1 CONECT C9 3 C31 C32 O5 CONECT C32 3 C4 C9 C33 CONECT C33 3 C32 C35 H33 CONECT C35 3 C27 C33 H35 CONECT C14 3 C15 N1 O8 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 O9 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C25 4 C17 C26 H251 H252 CONECT C26 3 C25 C29 H26 CONECT C29 3 C26 C30 C34 CONECT C30 4 C29 H301 H302 H303 CONECT C34 4 C29 H341 H342 H343 CONECT N1 3 C31 C14 HN1 CONECT O1 2 C7 C13 CONECT O2 2 C21 C10 CONECT O3 2 C23 C24 CONECT O4 2 C23 C27 CONECT O5 2 C9 H5 CONECT O6 2 C4 C11 CONECT O7 1 C11 CONECT O8 1 C14 CONECT O9 2 C18 H9 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N2 C10 CONECT N2 3 C3 C5 HN2 CONECT C5 3 C1 N2 C6 CONECT C6 4 C5 H61 H62 H63 CONECT C10 3 O2 C3 O10 CONECT O10 1 C10 CONECT O11 2 C22 H11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HN1 1 N1 CONECT H5 1 O5 CONECT H9 1 O9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H11 1 O11 END HET CBN 86 HETNAM CBN CLOROBIOCIN FORMUL CBN C35 H37 Cl1 N2 O11 RESIDUE CBO 91 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C24 C25 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 C26 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 3 C9 C12 O11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C8 C13 C15 C27 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C23 C28 CONECT C18 4 C13 C17 C20 H18 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 C33 C34 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C17 C22 H231 H232 CONECT C24 4 C4 H241 H242 H243 CONECT C25 4 C4 H251 H252 H253 CONECT C26 4 C8 H261 H262 H263 CONECT C27 4 C14 H271 H272 H273 CONECT C28 4 C17 H281 H282 H283 CONECT C29 3 C30 O3 O29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O32 O33 CONECT C33 3 C21 O34 O35 CONECT C34 4 C21 H341 H342 H343 CONECT O3 2 C3 C29 CONECT O11 1 C11 CONECT O29 1 C29 CONECT O32 1 C32 CONECT O33 2 C32 H33 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H33 1 O33 CONECT H35 1 O35 END HET CBO 91 HETNAM CBO CARBENOXOLONE FORMUL CBO C34 H50 O7 RESIDUE CBP 48 CONECT O1 2 N2 HO1I CONECT N2 3 O1 C3 HN21 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C3 C6 HC51 HC52 CONECT C6 4 C5 C7 C11 S12 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 O9 HC81 HC82 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C6 C10 H111 H112 CONECT S12 4 C6 O13 O14 C15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 3 S12 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT O21 2 C18 C22 CONECT C22 3 O21 C23 C27 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 CL28 CONECT C26 3 C25 C27 H261 CONECT C27 3 C22 C26 H271 CONECT CL28 1 C25 CONECT HO1I 1 O1 CONECT HN21 1 N2 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H271 1 C27 END HET CBP 48 HETNAM CBP 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO- HETNAM 2 CBP PYRAN-4-YL}-N-HYDROXY-ACETAMIDE FORMUL CBP C19 H20 Cl1 N1 O6 S1 RESIDUE CBQ 26 CONECT O1 2 P1 HO1 CONECT P1 4 O1 O2 O3 C1 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT C1 4 P1 N1 P2 H1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 N2 C6 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 H6 CONECT P2 4 C1 O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO5 CONECT O6 2 P2 HO6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET CBQ 26 HETSYN CBQ [{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPH HETSYN 2 CBQ ONATE HETNAM CBQ [(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHO HETNAM 2 CBQ NIC ACID FORMUL CBQ C6 H9 Cl1 N2 O6 P2 RESIDUE CBR 34 CONECT BR 1 C5 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 BR C6 C4 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET CBR 34 HETNAM CBR 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL CBR C9 H13 Br1 N3 O7 P1 RESIDUE CBS 57 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A N2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H61A H62A CONECT C7A 3 C8A N2A O7A CONECT C8A 4 C7A H81A H82A H83A CONECT N2A 3 C2A C7A HN2A CONECT O1A 2 C1A C4B CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT O7A 1 C7A CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B N2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 O1A C3B C5B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H61B H62B CONECT C7B 3 C8B N2B O7B CONECT C8B 4 C7B H81B H82B H83B CONECT N2B 3 C2B C7B HN2B CONECT O1B 2 C1B HO1B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT O7B 1 C7B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H61A 1 C6A CONECT H62A 1 C6A CONECT H81A 1 C8A CONECT H82A 1 C8A CONECT H83A 1 C8A CONECT HN2A 1 N2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H61B 1 C6B CONECT H62B 1 C6B CONECT H81B 1 C8B CONECT H82B 1 C8B CONECT H83B 1 C8B CONECT HN2B 1 N2B CONECT HO1B 1 O1B CONECT HO3B 1 O3B CONECT HO6B 1 O6B END HET CBS 57 HETNAM CBS DI(N-ACETYL-D-GLUCOSAMINE) FORMUL CBS C16 H28 N2 O11 RESIDUE CBT 35 CONECT CL3 1 C29 CONECT C29 3 CL3 C28 C27 CONECT C28 3 C29 C26 H28 CONECT C26 3 C28 C22 H26 CONECT C27 3 C29 C25 H27 CONECT C25 3 C27 C22 H25 CONECT C22 3 C26 C25 C17 CONECT C17 4 C22 N13 H171 H172 CONECT N13 3 C17 C16 C1 CONECT C16 3 N13 N18 N19 CONECT N18 2 C16 N20 CONECT N20 3 N18 N21 H20 CONECT N21 2 N20 N19 CONECT N19 2 C16 N21 CONECT C1 4 N13 C2 H11 H12 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 CL8 C6 CONECT CL8 1 C7 CONECT C6 3 C7 C4 H6 CONECT C4 3 C2 C6 H4 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 N20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 END HET CBT 35 HETNAM CBT N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE FORMUL CBT C15 H13 Cl2 N5 RESIDUE CBV 35 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H6 1 C6 END HET CBV 35 HETNAM CBV 5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL CBV C9 H13 Br1 N3 O8 P1 RESIDUE CBX 5 CONECT C 3 O1 O2 H CONECT O1 1 C CONECT O2 2 C HO2 CONECT H 1 C CONECT HO2 1 O2 END HET CBX 5 HETNAM CBX CARBOXY GROUP FORMUL CBX C1 H2 O2 RESIDUE CBZ 18 CONECT C 3 O1 O2 H CONECT O1 1 C CONECT O2 2 C C1' CONECT C1' 4 O2 C1 H1'1 H1'2 CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H 1 C CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CBZ 18 HETNAM CBZ CARBOBENZOXY GROUP FORMUL CBZ C8 H8 O2 RESIDUE CC0 81 CONECT P1 4 OR1 OR2 O10 C8 CONECT OR1 2 P1 HR1 CONECT OR2 1 P1 CONECT O10 2 P1 H10 CONECT C1 4 N1 C11 C14 HC11 CONECT N1 3 C1 C3 HN11 CONECT C0 4 C3 N2 C4 HC01 CONECT C3 3 N1 C0 O2 CONECT O2 1 C3 CONECT N2 3 C0 C12 HN21 CONECT C4 4 C0 C5 HC41 HC42 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C8 HC61 CONECT C7 3 C5 C9 HC71 CONECT C8 3 P1 C6 C10 CONECT C9 3 C7 C10 HC91 CONECT C10 3 C8 C9 O3 CONECT O3 2 C10 C28 CONECT C11 4 C1 H111 H112 H113 CONECT C12 3 N2 C13 O4 CONECT C13 4 C12 H131 H132 H133 CONECT O4 1 C12 CONECT O5 2 C17 C20 CONECT C14 3 C1 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 C27 CONECT C17 3 O5 C16 C18 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C20 4 O5 C21 H201 H202 CONECT C21 4 C20 C22 C26 H211 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C21 C25 H261 H262 CONECT C27 3 C16 N3 O6 CONECT N3 3 C27 HN31 HN32 CONECT O6 1 C27 CONECT C28 4 O3 C29 H281 H282 CONECT C29 3 C28 O7 O8 CONECT O7 1 C29 CONECT O8 2 C29 HXT CONECT HR1 1 OR1 CONECT H10 1 O10 CONECT HC11 1 C1 CONECT HN11 1 N1 CONECT HC01 1 C0 CONECT HN21 1 N2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC61 1 C6 CONECT HC71 1 C7 CONECT HC91 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HXT 1 O8 END HET CC0 81 HETNAM CC0 (4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY HETNAM 2 CC0 -PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-AC HETNAM 3 CC0 ETIC ACID FORMUL CC0 C29 H38 N3 O10 P1 RESIDUE CC1 86 CONECT C1 4 N1 C11 C14 HC11 CONECT N1 3 C1 C2 HN11 CONECT C2 3 N1 CO O3 CONECT CO 4 C2 N2 C4 HCO1 CONECT N2 3 CO C12 HN21 CONECT C12 3 N2 C13 O4 CONECT C13 4 C12 H131 H132 H133 CONECT O4 1 C12 CONECT C4 4 CO C5 HC41 HC42 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C8 HC61 CONECT C8 3 C6 P2 C10 CONECT P2 4 C8 OR1 OR2 OR3 CONECT OR1 2 P2 HR11 CONECT OR2 1 P2 CONECT OR3 2 P2 HR31 CONECT C10 3 C8 P1 C9 CONECT P1 4 C10 OR4 OR5 OR6 CONECT OR4 2 P1 HR41 CONECT OR5 2 P1 HR51 CONECT OR6 1 P1 CONECT C9 3 C10 C7 HC91 CONECT C7 3 C5 C9 HC71 CONECT O3 1 C2 CONECT C11 4 C1 C30 H111 H112 CONECT C30 4 C11 C28 H301 H302 CONECT C28 4 C30 C31 H281 H282 CONECT C31 4 C28 C19 H311 H312 CONECT C19 3 C31 C18 C14 CONECT C18 3 C19 C17 H181 CONECT C17 3 C18 O5 C16 CONECT O5 2 C17 C20 CONECT C20 4 O5 C21 H201 H202 CONECT C21 4 C20 C22 C26 H211 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C21 C25 H261 H262 CONECT C16 3 C17 C15 C27 CONECT C15 3 C16 C14 H151 CONECT C14 3 C1 C19 C15 CONECT C27 3 C16 N3 O6 CONECT N3 3 C27 HN31 HN32 CONECT O6 1 C27 CONECT HC11 1 C1 CONECT HN11 1 N1 CONECT HCO1 1 CO CONECT HN21 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC61 1 C6 CONECT HR11 1 OR1 CONECT HR31 1 OR3 CONECT HR41 1 OR4 CONECT HR51 1 OR5 CONECT HC91 1 C9 CONECT HC71 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H151 1 C15 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET CC1 86 HETNAM CC1 {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6, HETNAM 2 CC1 7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHY HETNAM 3 CC1 L]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID FORMUL CC1 C30 H41 N3 O10 P2 RESIDUE CC3 48 CONECT O27 1 C26 CONECT C26 3 O27 C28 N25 CONECT C28 4 C26 C30 C29 H28 CONECT C30 4 C28 C29 H301 H302 CONECT C29 4 C28 C30 H291 H292 CONECT N25 3 C26 C21 HN25 CONECT C21 3 N25 C20 C22 CONECT C20 3 C21 C19 H20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C20 C24 N18 CONECT N18 3 C19 C16 HN18 CONECT C16 3 N18 N15 N17 CONECT N15 2 C16 C14 CONECT C14 3 N15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT N17 2 C16 C12 CONECT C12 3 C13 N17 N11 CONECT N11 3 C12 C1 HN11 CONECT C1 3 N11 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C7 C4 CONECT C7 4 C5 F10 F9 F8 CONECT F10 1 C7 CONECT F9 1 C7 CONECT F8 1 C7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN25 1 N25 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN18 1 N18 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN11 1 N11 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET CC3 48 HETNAM CC3 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2- HETNAM 2 CC3 YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE FORMUL CC3 C21 H18 F3 N5 O1 RESIDUE CC5 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT N9 3 C4 C8 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HA CONECT O3' 2 C3' HB CONECT H2 1 C2 CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HA 1 O2' CONECT HB 1 O3' END HET CC5 28 HETNAM CC5 BETA-D-ERYTHROFURANOSYL-ADENOSINE FORMUL CC5 C9 H11 N5 O3 RESIDUE CCA 44 CONECT C1 4 O5 H2 H3 H4 CONECT O5 2 C1 C6 CONECT C6 3 O5 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 C10 C29 H9 CONECT C10 4 C8 N12 C18 H11 CONECT N12 4 C10 C14 C24 H13 CONECT C14 4 N12 H15 H16 H17 CONECT C18 4 C10 C21 H19 H20 CONECT C21 4 C18 C24 H22 H23 CONECT C24 4 N12 C21 C26 H25 CONECT C26 4 C24 C29 H27 H28 CONECT C29 4 C8 C26 O1 H30 CONECT O1 2 C29 C2 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C13 CONECT C5 3 C4 C7 H6 CONECT C7 3 C5 C9 H8 CONECT C9 3 C7 C11 H10 CONECT C11 3 C9 C13 H12 CONECT C13 3 C4 C11 H14 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H9 1 C8 CONECT H11 1 C10 CONECT H13 1 N12 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H25 1 C24 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H30 1 C29 CONECT H6 1 C5 CONECT H8 1 C7 CONECT H10 1 C9 CONECT H12 1 C11 CONECT H14 1 C13 END HET CCA 44 HETSYN CCA COCAINE HETNAM CCA 2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-3-CARB HETNAM 2 CCA OXYLIC ACID METHYL ESTER FORMUL CCA C17 H22 N1 O4 1+ RESIDUE CCB 29 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 O3 H2 CONECT O3 1 C2 CONECT C5 4 N1 C7 C10 H5 CONECT C6 4 N1 C20 C22 H6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 H101 H102 CONECT C20 4 C6 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C6 C21 H221 H222 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 END HET CCB 29 HETSYN CCB N-CYCLOPENTYL-N-CYCLOBUTYLFORMAMIDE HETNAM CCB CYCLOBUTYL(CYCLOPENTYL)FORMAMIDE FORMUL CCB C10 H17 N1 O1 RESIDUE CCC 37 CONECT PC 4 O1C O2C O3' O2' CONECT O1C 1 PC CONECT O2C 2 PC HOC2 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 PC C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 PC C2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOC2 1 O2C CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CCC 37 HETNAM CCC CYTIDINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE FORMUL CCC C9 H13 N3 O10 P2 RESIDUE CCE 25 CONECT N1 4 C2 C8 C9 C10 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 O4 H3C1 H3C2 CONECT O4 2 C3 C5 CONECT C5 3 O4 O7 N6 CONECT O7 1 C5 CONECT C8 4 N1 H8C1 H8C2 H8C3 CONECT C9 4 N1 H9C1 H9C2 H9C3 CONECT C10 4 N1 H101 H102 H103 CONECT N6 3 C5 H6N1 H6N2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET CCE 25 HETSYN CCE CARBAMYL-CHOLINE HETNAM CCE 2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM FORMUL CCE C6 H15 N2 O2 1+ RESIDUE CCG 158 CONECT OCD 2 CBX CCC CONECT CBC 4 CBA HBC1 HBC2 HBC3 CONECT CAN 4 CAM OAS CAO HAN CONECT CCV 4 SDF HCV1 HCV2 HCV3 CONECT SDF 2 CCV SDE CONECT SDE 2 SDF SDD CONECT SDD 2 SDE CCU CONECT CCU 4 SDD CCT HCU1 HCU2 CONECT CCT 3 CCU CCS HCT CONECT CCS 3 CCT CCR CCN CONECT CCR 3 CCS CCQ CCG CONECT CCQ 3 CCR NDC CCP CONECT NDC 3 CCQ CCW HNDC CONECT CCW 3 NDC ODA ODB CONECT ODA 1 CCW CONECT ODB 2 CCW CCX CONECT CCX 4 ODB HCX1 HCX2 HCX3 CONECT CCP 3 CCQ OCZ CCO CONECT OCZ 1 CCP CONECT CCO 4 CCP CCN HCO1 HCO2 CONECT CCN 4 CCS CCO OCY CCM CONECT OCY 2 CCN HOCY CONECT CCM 2 CCN CCL CONECT CCL 2 CCM CCK CONECT CCK 3 CCL CCJ HCK CONECT CCJ 3 CCK CCI HCJ CONECT CCI 2 CCJ CCH CONECT CCH 2 CCI CCG CONECT CCG 4 CCR CCH OAG HCG CONECT OAG 2 CCG CAA CONECT CAA 4 OAG CAB OAK HAA CONECT CAB 4 CAA CAC OAH HAB CONECT CAC 4 CAB OAI CAD HAC CONECT OAI 2 CAC HOAI CONECT OAH 2 CAB CBV CONECT CBV 4 OAH CBW OCF HBV CONECT CBW 4 CBV CBX HBW1 HBW2 CONECT CBX 4 OCD CBW CBY HBX CONECT CCC 4 OCD HCC1 HCC2 HCC3 CONECT OCF 2 CBV CBZ CONECT CBZ 4 OCF CBY HBZ1 HBZ2 CONECT CBY 4 CBX CBZ NCE HBY CONECT NCE 3 CBY CCA HNCE CONECT CCA 4 NCE CCB HCA1 HCA2 CONECT CCB 4 CCA HCB1 HCB2 HCB3 CONECT OAK 2 CAA CAE CONECT CAE 4 OAK CAF CAD HAE CONECT CAF 4 CAE HAF1 HAF2 HAF3 CONECT CAD 4 CAC CAE NAJ HAD CONECT NAJ 3 CAD OAR HNAJ CONECT OAR 2 NAJ CAL CONECT CAL 4 OAR CAM OAT HAL CONECT CAM 4 CAN CAL HAM1 HAM2 CONECT OAS 2 CAN HOAS CONECT OAT 2 CAL CAP CONECT CAP 4 OAT CAQ CAO HAP CONECT CAQ 4 CAP HAQ1 HAQ2 HAQ3 CONECT CAO 4 CAN CAP SAU HAO CONECT SAU 2 CAO CBB CONECT CBB 3 SAU OBH CAZ CONECT OBH 1 CBB CONECT CAZ 3 CBB CBA CAY CONECT CBA 3 CBC CAZ CAV CONECT CAV 3 CBA IBI CAW CONECT IBI 1 CAV CONECT CAY 3 CAZ OBG CAX CONECT OBG 2 CAY CBE CONECT CBE 4 OBG HBE1 HBE2 HBE3 CONECT CAX 3 CAY OBF CAW CONECT OBF 2 CAX CBD CONECT CBD 4 OBF HBD1 HBD2 HBD3 CONECT CAW 3 CAV CAX OBQ CONECT OBQ 2 CAW CBJ CONECT CBJ 4 OBQ OBU CBK HBJ CONECT OBU 2 CBJ CBN CONECT CBN 4 OBU CBO CBM HBN CONECT CBO 4 CBN HBO1 HBO2 HBO3 CONECT CBM 4 CBN OBT CBL HBM CONECT OBT 2 CBM HOBT CONECT CBL 4 CBM OBS CBK HBL CONECT OBS 2 CBL CBP CONECT CBP 4 OBS HBP1 HBP2 HBP3 CONECT CBK 4 CBJ CBL OBR HBK CONECT OBR 2 CBK HOBR CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HAN 1 CAN CONECT HCV1 1 CCV CONECT HCV2 1 CCV CONECT HCV3 1 CCV CONECT HCU1 1 CCU CONECT HCU2 1 CCU CONECT HCT 1 CCT CONECT HNDC 1 NDC CONECT HCX1 1 CCX CONECT HCX2 1 CCX CONECT HCX3 1 CCX CONECT HCO1 1 CCO CONECT HCO2 1 CCO CONECT HOCY 1 OCY CONECT HCK 1 CCK CONECT HCJ 1 CCJ CONECT HCG 1 CCG CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HOAI 1 OAI CONECT HBV 1 CBV CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX 1 CBX CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCC3 1 CCC CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBY 1 CBY CONECT HNCE 1 NCE CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCB3 1 CCB CONECT HAE 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAD 1 CAD CONECT HNAJ 1 NAJ CONECT HAL 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HOAS 1 OAS CONECT HAP 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAO 1 CAO CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBE3 1 CBE CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HBJ 1 CBJ CONECT HBN 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBO3 1 CBO CONECT HBM 1 CBM CONECT HOBT 1 OBT CONECT HBL 1 CBL CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBP3 1 CBP CONECT HBK 1 CBK CONECT HOBR 1 OBR END HET CCG 158 HETSYN CCG S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5 HETSYN 2 CCG -(ETHYLAMINO)-4-METHOXYTETRAHYDRO-2H-PYRAN-2-YL]OXY}-4- HETSYN 3 CCG HYDROXY-6-{[(2S,9R,13R)-9-HYDROXY-12-[(METHOXYCARBONYL) HETSYN 4 CCG AMINO]-13-[2-(METHYLTRISULFANYL)ETHYL]-11-OXOBICYCLO[7. HETSYN 5 CCG 3.1]TRIDEC-1(12)-ENE-3,7-DIYN-2-YL]OXY}-2-METHYLTETRAHY HETSYN 6 CCG DRO-2H-PYRAN-3-YL]AMINO}OXY)-4-HYDROXY-2-METHYLTETRAHYD HETSYN 7 CCG RO-2H-PYRAN-3-YL] 4-{[(2S,3R,4R,5S,6S)-3,5-DIHYDROXY-4- HETSYN 8 CCG METHOXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-3-IODO-5, HETSYN 9 CCG 6-DIMETHOXY-2-METHYLBENZENECARBOTHIOATE' HETNAM CCG CALICHEAMICIN GAMMA-1 FORMUL CCG C55 H74 I1 N3 O21 S4 RESIDUE CCH 73 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA HO1A CONECT O2A 1 CGA CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B OBB HAB CONECT OBB 1 CAB CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD HO1D CONECT O2D 1 CGD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HO1A 1 O1A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HO1D 1 O1D END HET CCH 73 HETSYN CCH CLOROCRUORO HEM HETNAM CCH [7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-POR HETNAM 2 CCH PHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON FORMUL CCH C33 H30 Fe1 N4 O5 RESIDUE CCI 120 CONECT C1D 4 C2D OCD OD H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D OD H5D CONECT C6D 4 C5D H6D1 H6D2 H6D3 CONECT OCD 2 C1D C4C CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D C7D CONECT O4D 2 C4D HOD4 CONECT OD 2 C1D C5D CONECT C7D 4 O3D H7D1 H7D2 H7D3 CONECT C3C 3 C4C C2C I CONECT C4C 3 OCD C3C C5C CONECT C5C 3 C4C C6C O5C CONECT C6C 3 C5C C1C O6C CONECT C1C 3 C6C C2C CBC CONECT C2C 3 C3C C1C C7C CONECT I 1 C3C CONECT O5C 2 C5C C8C CONECT C8C 4 O5C H8C1 H8C2 H8C3 CONECT O6C 2 C6C C9C CONECT C9C 4 O6C H9C1 H9C2 H9C3 CONECT C7C 4 C2C H7C1 H7C2 H7C3 CONECT CBC 3 C1C OBC SBC CONECT OBC 1 CBC CONECT SBC 2 CBC C4B CONECT C1B 4 C2B OAB OB H1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 SBC C3B C5B H4B CONECT C5B 4 C4B C6B OB H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT OAB 2 C1B NAB CONECT O3B 2 C3B HOB3 CONECT OB 2 C1B C5B CONECT C1A 4 C2A ORA OA H1A CONECT C2A 4 C1A C3A OEA H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A NAB H4A CONECT C5A 4 C4A C6A OA H5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT ORA 2 C1A CAN CONECT OEA 2 C2A C1E CONECT O3A 2 C3A HOA3 CONECT NAB 3 OAB C4A HAB CONECT OA 2 C1A C5A CONECT CAN 4 ORA HAN1 HAN2 HAN3 CONECT C1E 4 OEA C2E OE H1E CONECT C2E 4 C1E C3E H2E1 H2E2 CONECT C3E 4 C2E C4E O3E H3E CONECT C4E 4 C3E C5E N4E H4E CONECT C5E 4 C4E OE H5E1 H5E2 CONECT O3E 2 C3E C6E CONECT C6E 4 O3E H6E1 H6E2 H6E3 CONECT N4E 3 C4E C7E HNE2 CONECT C7E 4 N4E C8E H7E1 H7E2 CONECT C8E 4 C7E H8E1 H8E2 H8E3 CONECT OE 2 C1E C5E CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT H6D3 1 C6D CONECT HOD2 1 O2D CONECT HOD4 1 O4D CONECT H7D1 1 C7D CONECT H7D2 1 C7D CONECT H7D3 1 C7D CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H8C3 1 C8C CONECT H9C1 1 C9C CONECT H9C2 1 C9C CONECT H9C3 1 C9C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H7C3 1 C7C CONECT H1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT HOB3 1 O3B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT HOA3 1 O3A CONECT HAB 1 NAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT H1E 1 C1E CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E1 1 C5E CONECT H5E2 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT H6E3 1 C6E CONECT HNE2 1 N4E CONECT H7E1 1 C7E CONECT H7E2 1 C7E CONECT H8E1 1 C8E CONECT H8E2 1 C8E CONECT H8E3 1 C8E END HET CCI 120 HETNAM CCI CALICHEAMICIN GAMMA-1-I FORMUL CCI C38 H61 I1 N2 O17 S1 RESIDUE CCL 40 CONECT CAK 4 CAG CAR HAK1 HAK2 CONECT CAG 4 CAK CAH HAG1 HAG2 CONECT CAH 4 CAG CAL HAH1 HAH2 CONECT CAL 4 CAH CAR HAL1 HAL2 CONECT CAR 4 CAK CAL OAN HAR CONECT OAN 2 CAR CAP CONECT CAP 3 OAN OAC NAM CONECT OAC 1 CAP CONECT NAM 3 CAP CAI HNAM CONECT CAI 4 NAM CAE HAI1 HAI2 CONECT CAE 4 CAI CAF HAE1 HAE2 CONECT CAF 4 CAE CB HAF1 HAF2 CONECT CB 4 CAF CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAR 1 CAR CONECT HNAM 1 NAM CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N END HET CCL 40 HETNAM CCL N~6~-[(CYCLOPENTYLOXY)CARBONYL]-D-LYSINE FORMUL CCL C12 H22 N2 O4 RESIDUE CCM 21 CONECT CH2 4 CA HH21 HH22 HH23 CONECT CA 4 CH2 CB1 CB2 C CONECT CB1 4 CA CG1 HB11 HB12 CONECT CB2 4 CA CG2 HB21 HB22 CONECT CG1 4 CB1 CG2 HG11 HG12 CONECT CG2 4 CB2 CG1 HG21 HG22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HXT 1 OXT END HET CCM 21 HETNAM CCM 1-METHYL-1-CARBOXY-CYCLOPENTANE FORMUL CCM C7 H12 O2 RESIDUE CCN 6 CONECT N 1 C1 CONECT C1 2 N C2 CONECT C2 4 C1 H21 H22 H23 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET CCN 6 HETNAM CCN ACETONITRILE FORMUL CCN C2 H3 N1 RESIDUE CCO 24 CONECT C1 3 C2 C6 C1A CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 CL5 CONECT C6 3 C1 C5 HC6 CONECT CL5 1 C5 CONECT O1 2 C2A N2 CONECT C2A 3 O1 S3 N3 CONECT S3 2 C2A C1B CONECT N3 2 C2A C1A CONECT C1A 3 C1 N3 N2 CONECT N2 2 O1 C1A CONECT C1B 4 S3 C H1B1 H1B2 CONECT C 3 C1B O2 O3 CONECT O2 2 C HO2 CONECT O3 1 C CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT HO2 1 O2 END HET CCO 24 HETNAM CCO CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL FORMUL CCO C10 H7 Cl1 N2 O3 S1 RESIDUE CCP 19 CONECT P 4 O1P O2P O3P C1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1 4 P C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET CCP 19 HETNAM CCP BUTYLPHOSPHONATE FORMUL CCP C4 H11 O3 P1 RESIDUE CCQ 107 CONECT O1 1 C1 CONECT C1 3 O1 C2 S1P CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 N5 H41 H42 CONECT N5 4 C4 C5C C5B C5A CONECT C5C 4 N5 H5C1 H5C2 H5C3 CONECT C5B 4 N5 H5B1 H5B2 H5B3 CONECT C5A 4 N5 H5A1 H5A2 H5A3 CONECT O3 2 C3 HO3 CONECT S1P 2 C1 C2P CONECT C2P 4 S1P C3P H11 H12 CONECT C3P 4 C2P N4P H31 H32 CONECT N4P 3 C3P C5P HN4 CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6P 4 C5P C7P H61 H62 CONECT C7P 4 C6P N8P H71 H72 CONECT N8P 3 C7P C9P HN8 CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP H10 CONECT OAP 2 CAP H1 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CCP 4 CBP O6A H121 H122 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 1 P2A CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5D CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O5D 2 P1A C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D C3D O4D H4' CONECT C3D 4 C4D O3D C2D H3' CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT O7A 1 P3D CONECT O8A 2 P3D HO8 CONECT O9A 2 P3D HO9 CONECT C2D 4 C3D O2D C1D H2' CONECT O2D 2 C2D H4 CONECT C1D 4 C2D O4D N9A H1' CONECT O4D 2 C4D C1D CONECT N9A 3 C1D C4A C8A CONECT C4A 3 N9A C5X N3A CONECT C5X 3 C4A N7A C6A CONECT N7A 2 C5X C8A CONECT C8A 3 N9A N7A H8 CONECT C6A 3 C5X N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C4A C2A CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT HO3 1 O3 CONECT H11 1 C2P CONECT H12 1 C2P CONECT H31 1 C3P CONECT H32 1 C3P CONECT HN4 1 N4P CONECT H61 1 C6P CONECT H62 1 C6P CONECT H71 1 C7P CONECT H72 1 C7P CONECT HN8 1 N8P CONECT H10 1 CAP CONECT H1 1 OAP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H121 1 CCP CONECT H122 1 CCP CONECT HO2 1 O2A CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4' 1 C4D CONECT H3' 1 C3D CONECT HO8 1 O8A CONECT HO9 1 O9A CONECT H2' 1 C2D CONECT H4 1 O2D CONECT H1' 1 C1D CONECT H8 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2 1 C2A END HET CCQ 107 HETSYN CCQ O5'-(4-(3-{2-[2-((R)-3-HYDROXY-4-(TRIMETHYLAMMONIO)-1-O HETSYN 2 CCQ XO-BUTYL)SULFANYL-ETHYLCARBAMOYL]-ETHYLCARBAMOYL}-(R)-3 HETSYN 3 CCQ -HYDROXY-2,2-DIMETHYL-PROPYL)-1-HYDROXY-3-OXIDO-1,3-DIO HETSYN 4 CCQ XO-2,4-DIOXA-1,3-DIPHOSPHABUT-1-YL) 3'-PHOSPHO-ADENOSIN HETSYN 5 CCQ E HETNAM CCQ L-CARNITINYL-COA INNER SALT FORMUL CCQ C28 H49 N8 O18 P3 S1 RESIDUE CCR 81 CONECT C51 3 C52 C56 C44 CONECT C52 3 C51 C53 H521 CONECT C53 3 C52 C54 H531 CONECT C55 3 C56 C54 H551 CONECT C56 3 C51 C55 H561 CONECT C54 3 C53 C55 C57 CONECT C57 3 C54 N58 N59 CONECT N58 3 C57 H581 H582 CONECT N59 2 C57 H591 CONECT C44 4 C51 C41 H441 H442 CONECT C41 4 C44 N40 C42 H411 CONECT N40 3 C41 C35 H401 CONECT C42 3 C41 O43 N60 CONECT O43 1 C42 CONECT N60 3 C42 C61 C65 CONECT C61 4 N60 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 N60 C64 H651 H652 CONECT N23 3 S20 C30 H231 CONECT S20 4 N23 O21 O22 C11 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C11 3 S20 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O11 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 C10 CONECT C17 4 C12 H171 H172 H173 CONECT C18 4 C13 H181 H182 H183 CONECT C10 4 C16 H101 H102 H103 CONECT O11 2 C14 C19 CONECT C19 4 O11 H191 H192 H193 CONECT C30 4 N23 C31 C35 H301 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 H341 CONECT C35 3 N40 C30 O36 CONECT O36 1 C35 CONECT H521 1 C52 CONECT H531 1 C53 CONECT H551 1 C55 CONECT H561 1 C56 CONECT H581 1 N58 CONECT H582 1 N58 CONECT H591 1 N59 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H411 1 C41 CONECT H401 1 N40 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H231 1 N23 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 O34 END HET CCR 81 HETSYN CCR CRC200 (CHIRON-BEHRING) HETNAM CCR [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPAR HETNAM 2 CCR TYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE FORMUL CCR C29 H39 N5 O7 S1 RESIDUE CCS 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 3 CD OZ1 OZ2 CONECT OZ1 1 CE CONECT OZ2 2 CE HZ2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HZ2 1 OZ2 CONECT HXT 1 OXT END HET CCS 20 HETNAM CCS CARBOXYMETHYLATED CYSTEINE FORMUL CCS C5 H9 N1 O4 S1 RESIDUE CCT 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 S11 C14 CONECT C8 3 C7 C9 N17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 S11 CONECT S11 2 C7 C10 CONECT C12 2 C2 N13 CONECT N13 1 C12 CONECT C14 3 C7 O15 O16 CONECT O15 2 C14 H15 CONECT O16 1 C14 CONECT N17 3 C8 S18 H17 CONECT S18 4 N17 C20 O26 O27 CONECT C19 3 C20 C24 C25 CONECT C20 3 S18 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 C19 H251 H252 H253 CONECT O26 1 S18 CONECT O27 1 S18 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H15 1 O15 CONECT H17 1 N17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET CCT 41 HETNAM CCT 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}TH HETNAM 2 CCT IOPHENE-2-CARBOXYLIC ACID FORMUL CCT C19 H14 N2 O4 S2 RESIDUE CCU 16 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C6 3 O4 O3 C5 CONECT O4 1 C6 CONECT O3 2 C6 HO3 CONECT C5 3 C4 C6 H5 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT HO2 1 O2 END HET CCU 16 HETSYN CCU CIS,CIS-MUCONIC ACID HETNAM CCU (2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID FORMUL CCU C6 H6 O4 RESIDUE CCV 29 CONECT N1 3 C1 C5 H1 CONECT O1 1 C1 CONECT O2 1 C2 CONECT N2 3 C1 C2 H2 CONECT C1 3 N1 O1 N2 CONECT C2 3 O2 N2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H43 H42 H41 CONECT C5 3 N1 C3 C11 CONECT C11 4 C5 C12 H112 H111 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 O3 H132 H131 CONECT C14 4 C12 O4 H142 H141 CONECT O3 2 C13 H3 CONECT O4 2 C14 H4 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H12 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H3 1 O3 CONECT H4 1 O4 END HET CCV 29 HETSYN CCV 6-(DIHYDROXY-ISOBUTYL)-THYMINE HETNAM CCV 6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3 HETNAM 2 CCV H)-PYRIMIDINEDIONE FORMUL CCV C9 H14 N2 O4 RESIDUE CCY 41 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 SG HB11 HB12 CONECT SG 2 CB1 HSG CONECT CB2 4 CA2 CG HB21 HB22 CONECT CG 3 CB2 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO CONECT OXT 2 C3 HXT CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HSG 1 SG CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO 1 OH CONECT HXT 1 OXT END HET CCY 41 HETNAM CCY 2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HYDROXY-BENZYL)-3-(ET HETNAM 2 CCY HANOYL)-3,5-DIHYDRO-IMIDAZOL-4-ONE FORMUL CCY C14 H19 N3 O4 S1 RESIDUE CD 1 END HET CD 1 HETNAM CD CADMIUM ION FORMUL CD Cd1 2+ RESIDUE CD1 4 CONECT CD 1 O1 CONECT O1 3 CD HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET CD1 4 HETNAM CD1 CADMIUM ION, 1 WATER COORDINATED FORMUL CD1 Cd1 H2 O1 2+ RESIDUE CD3 10 CONECT CD 3 O1 O2 O3 CONECT O1 3 CD HO11 HO12 CONECT O2 3 CD HO21 HO22 CONECT O3 3 CD HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET CD3 10 HETNAM CD3 CADMIUM ION, 3 WATERS COORDINATED FORMUL CD3 Cd1 H6 O3 2+ RESIDUE CD5 16 CONECT O1 3 CD HO11 HO12 CONECT O2 3 CD HO21 HO22 CONECT O3 3 CD HO31 HO32 CONECT O4 3 CD HO41 HO42 CONECT O5 3 CD HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET CD5 16 HETNAM CD5 CADMIUM ION, 5 WATERS COORDINATED FORMUL CD5 Cd1 H10 O5 2+ RESIDUE CDA 50 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C11 4 C2 C12 F13 F1 CONECT C12 4 C11 N18 H121 H122 CONECT F13 1 C11 CONECT F1 1 C11 CONECT N18 3 C12 C21 H18 CONECT C21 3 N18 C22 N26 CONECT C22 3 C21 N23 O28 CONECT N23 3 C22 C24 C33 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 2 C21 C25 CONECT O28 1 C22 CONECT C29 4 C24 H291 H292 H293 CONECT C33 4 N23 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 H391 H392 CONECT C40 3 C39 C43 N46 CONECT C43 3 C40 C44 F47 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C50 H45 CONECT N46 2 C40 C50 CONECT F47 1 C43 CONECT C50 3 C45 N46 H50 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 N18 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H50 1 C50 END HET CDA 50 HETNAM CDA 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO HETNAM 2 CDA }-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHY HETNAM 3 CDA L]ACETAMIDE FORMUL CDA C20 H19 F3 N6 O2 RESIDUE CDB 55 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C11 4 C2 C12 F13 F1 CONECT C12 4 C11 N18 H121 H122 CONECT F13 1 C11 CONECT F1 1 C11 CONECT N18 3 C12 C21 H18 CONECT C21 3 N18 C22 N26 CONECT C22 3 C21 N23 O28 CONECT N23 3 C22 C24 C33 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 3 C21 C25 H26 CONECT O28 1 C22 CONECT C29 4 C24 H291 H292 H293 CONECT C33 4 N23 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 H391 H392 CONECT C40 3 C39 C43 N46 CONECT C43 3 C40 C44 F47 CONECT C44 3 C43 C45 C1 CONECT C45 3 C44 C50 H45 CONECT N46 2 C40 C50 CONECT F47 1 C43 CONECT C50 3 C45 N46 H50 CONECT C1 4 C44 H11 H12 H13 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 N18 CONECT H25 1 C25 CONECT H26 1 N26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H45 1 C45 CONECT H50 1 C50 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET CDB 55 HETNAM CDB 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO HETNAM 2 CDB }-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDI HETNAM 3 CDB NYL)METHYL]ACETAMIDE FORMUL CDB C21 H23 F3 N6 O2 2+ RESIDUE CDC 57 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H3T CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB C14 CONECT O2B 1 PB CONECT O3B 1 PB CONECT C14 4 O1B C15 H141 H142 CONECT C15 4 C14 N11 H151 H152 CONECT N11 4 C15 C16 C17 C18 CONECT C16 4 N11 H161 H162 H163 CONECT C17 4 N11 H171 H172 H173 CONECT C18 4 N11 H181 H182 H183 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H3T 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET CDC 57 HETNAM CDC [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONI HETNAM 2 CDC UM FORMUL CDC C14 H26 N4 O11 P2 RESIDUE CDD 49 CONECT C1 3 N2 C6 H1 CONECT N2 3 C1 C3 O1 CONECT C3 3 N2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C3 C12 F13 F14 CONECT C12 4 C11 N15 H121 H122 CONECT F13 1 C11 CONECT F14 1 C11 CONECT N15 3 C12 C18 H15 CONECT C18 3 N15 C19 N23 CONECT C19 3 C18 N20 O42 CONECT N20 3 C19 C21 C24 CONECT C21 3 N20 C22 CL43 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C24 4 N20 C25 H241 H242 CONECT C25 3 C24 N28 O44 CONECT N28 3 C25 C29 H28 CONECT C29 4 N28 C30 H291 H292 CONECT C30 3 C29 C33 C37 CONECT C33 3 C30 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C2 H35 CONECT C2 3 C35 C37 H2 CONECT C37 3 C30 C2 F1 CONECT O42 1 C19 CONECT CL43 1 C21 CONECT O44 1 C25 CONECT F1 1 C37 CONECT O1 1 N2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 N15 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H2 1 C2 END HET CDD 49 HETNAM CDD 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETH HETNAM 2 CDD YL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)MET HETNAM 3 CDD HYL]ACETAMIDE FORMUL CDD C20 H17 Cl1 F3 N5 O3 RESIDUE CDE 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 4 CA HC1 HC2 HC3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET CDE 19 HETNAM CDE 1,2-DIMETHYL-PROPYLAMINE FORMUL CDE C5 H13 N1 RESIDUE CDF 40 CONECT O3B 2 PB HO3 CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HO2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO1 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O2A CONECT HO2 1 O2B CONECT HO3 1 O3B END HET CDF 40 HETNAM CDF CYTIDINE-5'-DIPHOSPHATE FORMUL CDF C9 H15 N3 O11 P2 RESIDUE CDG 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 4 C8 C9 O4 O6 CONECT C8 3 C7 O8A O8B CONECT C9 4 C7 H9C1 H9C2 H9C3 CONECT O1 2 C1 C10 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 C7 CONECT O5 2 C1 C5 CONECT O6 2 C6 C7 CONECT O8A 2 C8 H8A CONECT O8B 1 C8 CONECT C10 4 O1 H101 H102 H103 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT HA 1 O2 CONECT HB 1 O3 CONECT H8A 1 O8A CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CDG 34 HETNAM CDG METHYL 4,6-O-[(1R)-1-CARBOXYETHYLIDENE]-BETA-D-GALACTOP HETNAM 2 CDG YRANOSIDE FORMUL CDG C10 H16 O8 RESIDUE CDH 47 CONECT O43 1 C31 CONECT C31 3 O43 O42 C30 CONECT O42 2 C31 H42 CONECT C30 4 C31 C32 N29 H30 CONECT C32 3 C30 C37 C33 CONECT C37 3 C32 H371 H372 CONECT C33 4 C32 H331 H332 H333 CONECT N29 3 C30 C13 H29 CONECT C13 3 N29 O18 C12 CONECT O18 1 C13 CONECT C12 4 C13 C16 N30 H121 CONECT C16 4 C12 S H161 H162 CONECT S 2 C16 HS CONECT N30 3 C12 C25 H30N CONECT C25 3 N30 O25 C24 CONECT O25 1 C25 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N31 C20 H211 CONECT N31 3 C21 H311 H312 CONECT C20 3 C21 O20 O21 CONECT O20 1 C20 CONECT O21 2 C20 H21 CONECT H42 1 O42 CONECT H30 1 C30 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H29 1 N29 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HS 1 S CONECT H30N 1 N30 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H21 1 O21 END HET CDH 47 HETNAM CDH D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE FORMUL CDH C14 H23 N3 O6 S1 RESIDUE CDI 28 CONECT C4 4 C3 O2 HC41 HC42 CONECT C3 4 C4 OB4 C2 C5 CONECT OB4 2 C3 PB CONECT PB 4 OB4 OB2 OB3 OB1 CONECT OB2 2 PB HB2O CONECT OB3 1 PB CONECT PA 4 OA3 OA1 OA2 OB1 CONECT OA3 2 PA C1 CONECT OA1 2 PA HA1O CONECT OA2 1 PA CONECT C1 4 OA3 C2 HC11 HC12 CONECT C2 4 C3 C1 O1 HC2 CONECT O1 2 C2 HO1 CONECT C5 4 C3 HC51 HC52 HC53 CONECT O2 2 C4 HO2 CONECT OB1 2 PB PA CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HB2O 1 OB2 CONECT HA1O 1 OA1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HO1 1 O1 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC53 1 C5 CONECT HO2 1 O2 END HET CDI 28 HETNAM CDI 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE FORMUL CDI C5 H12 O9 P2 RESIDUE CDL 256 CONECT C1 4 O1 CA2 CB2 H1 CONECT O1 2 C1 H1O1 CONECT CA2 4 C1 OA2 HA22 HA21 CONECT OA2 2 CA2 PA1 CONECT PA1 4 OA2 OA3 OA4 OA5 CONECT OA3 1 PA1 CONECT OA4 1 PA1 CONECT OA5 2 PA1 CA3 CONECT CA3 4 OA5 CA4 HA32 HA31 CONECT CA4 4 CA3 OA6 CA6 HA4 CONECT OA6 2 CA4 CA5 CONECT CA5 3 OA6 OA7 C11 CONECT OA7 1 CA5 CONECT C11 4 CA5 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 H182 H181 CONECT C19 4 C18 C20 H192 H191 CONECT C20 4 C19 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 H232 H231 CONECT C24 4 C23 C25 H242 H241 CONECT C25 4 C24 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 H273 H272 H271 CONECT CA6 4 CA4 OA8 HA62 HA61 CONECT OA8 2 CA6 CA7 CONECT CA7 3 OA8 OA9 C31 CONECT OA9 1 CA7 CONECT C31 4 CA7 C32 H312 H311 CONECT C32 4 C31 C33 H322 H321 CONECT C33 4 C32 C34 H332 H331 CONECT C34 4 C33 C35 H342 H341 CONECT C35 4 C34 C36 H352 H351 CONECT C36 4 C35 C37 H362 H361 CONECT C37 4 C36 C38 H372 H371 CONECT C38 4 C37 C39 H382 H381 CONECT C39 4 C38 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 H473 H472 H471 CONECT CB2 4 C1 OB2 HB22 HB21 CONECT OB2 2 CB2 PB2 CONECT PB2 4 OB2 OB3 OB4 OB5 CONECT OB3 1 PB2 CONECT OB4 1 PB2 CONECT OB5 2 PB2 CB3 CONECT CB3 4 OB5 CB4 HB32 HB31 CONECT CB4 4 CB3 OB6 CB6 HB4 CONECT OB6 2 CB4 CB5 CONECT CB5 3 OB6 OB7 C51 CONECT OB7 1 CB5 CONECT C51 4 CB5 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 H532 H531 CONECT C54 4 C53 C55 H542 H541 CONECT C55 4 C54 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 H582 H581 CONECT C59 4 C58 C60 H592 H591 CONECT C60 4 C59 C61 H602 H601 CONECT C61 4 C60 C62 H612 H611 CONECT C62 4 C61 C63 H622 H621 CONECT C63 4 C62 C64 H632 H631 CONECT C64 4 C63 C65 H642 H641 CONECT C65 4 C64 C66 H652 H651 CONECT C66 4 C65 C67 H662 H661 CONECT C67 4 C66 H673 H672 H671 CONECT CB6 4 CB4 OB8 HB62 HB61 CONECT OB8 2 CB6 CB7 CONECT CB7 3 OB8 OB9 C71 CONECT OB9 1 CB7 CONECT C71 4 CB7 C72 H712 H711 CONECT C72 4 C71 C73 H722 H721 CONECT C73 4 C72 C74 H732 H731 CONECT C74 4 C73 C75 H742 H741 CONECT C75 4 C74 C76 H752 H751 CONECT C76 4 C75 C77 H762 H761 CONECT C77 4 C76 C78 H772 H771 CONECT C78 4 C77 C79 H782 H781 CONECT C79 4 C78 C80 H792 H791 CONECT C80 4 C79 C81 H802 H801 CONECT C81 4 C80 C82 H812 H811 CONECT C82 4 C81 C83 H822 H821 CONECT C83 4 C82 C84 H832 H831 CONECT C84 4 C83 C85 H842 H841 CONECT C85 4 C84 C86 H852 H851 CONECT C86 4 C85 C87 H862 H861 CONECT C87 4 C86 H873 H872 H871 CONECT H1 1 C1 CONECT H1O1 1 O1 CONECT HA22 1 CA2 CONECT HA21 1 CA2 CONECT HA32 1 CA3 CONECT HA31 1 CA3 CONECT HA4 1 CA4 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H273 1 C27 CONECT H272 1 C27 CONECT H271 1 C27 CONECT HA62 1 CA6 CONECT HA61 1 CA6 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H342 1 C34 CONECT H341 1 C34 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H473 1 C47 CONECT H472 1 C47 CONECT H471 1 C47 CONECT HB22 1 CB2 CONECT HB21 1 CB2 CONECT HB32 1 CB3 CONECT HB31 1 CB3 CONECT HB4 1 CB4 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H532 1 C53 CONECT H531 1 C53 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H582 1 C58 CONECT H581 1 C58 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H602 1 C60 CONECT H601 1 C60 CONECT H612 1 C61 CONECT H611 1 C61 CONECT H622 1 C62 CONECT H621 1 C62 CONECT H632 1 C63 CONECT H631 1 C63 CONECT H642 1 C64 CONECT H641 1 C64 CONECT H652 1 C65 CONECT H651 1 C65 CONECT H662 1 C66 CONECT H661 1 C66 CONECT H673 1 C67 CONECT H672 1 C67 CONECT H671 1 C67 CONECT HB62 1 CB6 CONECT HB61 1 CB6 CONECT H712 1 C71 CONECT H711 1 C71 CONECT H722 1 C72 CONECT H721 1 C72 CONECT H732 1 C73 CONECT H731 1 C73 CONECT H742 1 C74 CONECT H741 1 C74 CONECT H752 1 C75 CONECT H751 1 C75 CONECT H762 1 C76 CONECT H761 1 C76 CONECT H772 1 C77 CONECT H771 1 C77 CONECT H782 1 C78 CONECT H781 1 C78 CONECT H792 1 C79 CONECT H791 1 C79 CONECT H802 1 C80 CONECT H801 1 C80 CONECT H812 1 C81 CONECT H811 1 C81 CONECT H822 1 C82 CONECT H821 1 C82 CONECT H832 1 C83 CONECT H831 1 C83 CONECT H842 1 C84 CONECT H841 1 C84 CONECT H852 1 C85 CONECT H851 1 C85 CONECT H862 1 C86 CONECT H861 1 C86 CONECT H873 1 C87 CONECT H872 1 C87 CONECT H871 1 C87 END HET CDL 256 HETSYN CDL DIPHOSPHATIDYL GLYCEROL; BIS-(1,2-DIACYL-SN-GLYCERO-3-P HETSYN 2 CDL HOSPHO)-1',3'-SN-GLYCEROL HETNAM CDL CARDIOLIPIN FORMUL CDL C81 H156 O17 P2 2- RESIDUE CDM 58 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H3T CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB C1M CONECT C1M 4 O3B C2M H1M1 H1M2 CONECT C2M 4 C1M O2M C3M H2M1 CONECT O2M 2 C2M H2M2 CONECT C3M 4 C2M C4M C5M O3M CONECT C4M 4 C3M O4M H4M1 H4M2 CONECT C5M 4 C3M H5M1 H5M2 H5M3 CONECT O3M 2 C3M H3M CONECT O4M 2 C4M H4M CONECT H5 1 C5 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H3T 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H2M1 1 C2M CONECT H2M2 1 O2M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H3M 1 O3M CONECT H4M 1 O4M END HET CDM 58 HETNAM CDM 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL FORMUL CDM C14 H25 N3 O14 P2 RESIDUE CDN 197 CONECT PB2 4 OB5 OB2 OB3 OB4 CONECT O1 2 C1 HO11 CONECT OB5 2 PB2 CB3 CONECT OB2 2 PB2 CB2 CONECT OB3 2 PB2 HB31 CONECT OB4 1 PB2 CONECT CB2 4 OB2 C1 HB21 HB22 CONECT C1 4 O1 CB2 CA2 HC11 CONECT CB3 4 OB5 CB4 HB32 HB33 CONECT CB4 4 CB3 CB6 OB6 HB41 CONECT CB6 4 CB4 OB8 HB61 HB62 CONECT OB8 2 CB6 CB7 CONECT OB9 2 CB7 HB91 CONECT CB7 4 OB8 OB9 C71 HB71 CONECT C71 4 CB7 C72 H711 H712 CONECT C72 4 C71 C73 H721 H722 CONECT C73 4 C72 C74 H731 H732 CONECT C74 4 C73 C75 H741 H742 CONECT C75 4 C74 H751 H752 H753 CONECT OB6 2 CB4 CB5 CONECT OB7 2 CB5 HB7O CONECT CB5 4 OB6 OB7 C51 HB51 CONECT C51 4 CB5 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 4 C58 C60 H591 H592 CONECT C60 4 C59 C61 H601 H602 CONECT C61 4 C60 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 H641 H642 H643 CONECT PA1 4 OA5 OA2 OA4 OA3 CONECT OA5 2 PA1 CA3 CONECT OA2 2 PA1 CA2 CONECT OA4 1 PA1 CONECT OA3 2 PA1 HA3O CONECT CA2 4 C1 OA2 HA21 HA22 CONECT CA3 4 OA5 CA4 HA31 HA32 CONECT CA4 4 CA3 CA6 OA6 HA41 CONECT CA6 4 CA4 OA8 HA61 HA62 CONECT OA8 2 CA6 CA7 CONECT OA9 2 CA7 HA91 CONECT CA7 4 OA8 OA9 C31 HA71 CONECT C31 4 CA7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT OA6 2 CA4 CA5 CONECT OA7 2 CA5 HA7O CONECT CA5 4 OA6 OA7 C11 HA51 CONECT C11 4 CA5 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT HO11 1 O1 CONECT HB31 1 OB3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HC11 1 C1 CONECT HB32 1 CB3 CONECT HB33 1 CB3 CONECT HB41 1 CB4 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB91 1 OB9 CONECT HB71 1 CB7 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 CONECT HB7O 1 OB7 CONECT HB51 1 CB5 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT HA3O 1 OA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA91 1 OA9 CONECT HA71 1 CA7 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT HA7O 1 OA7 CONECT HA51 1 CA5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET CDN 197 HETNAM CDN CARDIOLIPIN FORMUL CDN C58 H120 O17 P2 RESIDUE CDO 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 C8 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 N11 H71 H72 CONECT C8 3 C2 N9 N10 CONECT N9 2 C8 HN9 CONECT N10 3 C8 H101 H102 CONECT N11 3 C7 C12 H11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 C15 N18 H13 CONECT O14 1 C12 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C13 C17 C19 CONECT C19 3 N18 C20 O21 CONECT C20 4 C19 N22 C27 H20 CONECT O21 1 C19 CONECT N22 3 C20 C23 H22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 3 C23 O25 O26 CONECT O25 2 C24 H25 CONECT O26 1 C24 CONECT C27 4 C20 C28 H271 H272 CONECT C28 4 C27 C29 C33 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C28 C32 H331 H332 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN9 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET CDO 65 HETNAM CDO 2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLC HETNAM 2 CDO ARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN- HETNAM 3 CDO 2-YLAMINO)ACETIC ACID FORMUL CDO C23 H32 N6 O4 RESIDUE CDP 40 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H3T CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT H5 1 C5 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H3T 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT HO2B 1 O2B END HET CDP 40 HETNAM CDP CYTIDINE-5'-DIPHOSPHATE FORMUL CDP C9 H15 N3 O11 P2 RESIDUE CDR 21 CONECT OGL 2 C1 HOG CONECT C1 4 OGL C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O1 C6 H5 CONECT O1 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET CDR 21 HETNAM CDR 2,3-DIDEOXYFUCOSE FORMUL CDR C6 H12 O3 RESIDUE CDS 53 CONECT O23 1 C22 CONECT C22 3 O23 C24 N21 CONECT C24 3 C22 C28 N25 CONECT C28 3 C24 N32 C29 CONECT N32 2 C28 C31 CONECT C31 3 N32 N33 S30 CONECT N33 3 C31 H331 H332 CONECT S30 2 C31 C29 CONECT C29 3 C28 S30 H29 CONECT N25 2 C24 O26 CONECT O26 2 N25 C27 CONECT C27 4 O26 H271 H272 H273 CONECT N21 3 C22 C7 HN21 CONECT C7 4 N21 C8 C6 H7 CONECT C8 3 C7 O9 H8 CONECT O9 1 C8 CONECT C6 4 C7 S1 N5 H6 CONECT S1 2 C6 C2 CONECT N5 3 C6 C4 HN5 CONECT C4 3 N5 C10 C3 CONECT C10 3 C4 O12 O11 CONECT O12 1 C10 CONECT O11 2 C10 HO11 CONECT C3 3 C4 C2 C13 CONECT C2 4 S1 C3 H21 H22 CONECT C13 3 C3 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C19 S16 CONECT C19 3 C15 C20 N18 CONECT C20 4 C19 H201 H202 H203 CONECT N18 2 C19 C17 CONECT C17 3 N18 S16 H17 CONECT S16 2 C15 C17 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H29 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN21 1 N21 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN5 1 N5 CONECT HO11 1 O11 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H17 1 C17 END HET CDS 53 HETNAM CDS (2R)-2-[(1R)-1-{[(2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(M HETNAM 2 CDS ETHOXYIMINO)ACETYL]AMINO}-2-OXOETHYL]-5-[(Z)-2-(4-METHY HETNAM 3 CDS L-1,3-THIAZOL-5-YL)VINYL]-3,6-DIHYDRO-2H-1,3-THIAZINE-4 HETNAM 4 CDS -CARBOXYLIC ACID FORMUL CDS C19 H20 N6 O5 S3 RESIDUE CDT 24 CONECT NT 3 CT HT1 HT2 CONECT CT 3 NT OT N CONECT OT 1 CT CONECT N 3 CT CA HN1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HT1 1 NT CONECT HT2 1 NT CONECT HN1 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET CDT 24 HETSYN CDT N-CARBAMYL-D-METHIONINE HETNAM CDT 4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID FORMUL CDT C6 H12 N2 O3 S1 RESIDUE CDU 54 CONECT C1 4 C2 C6 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 N1 HC51 CONECT C6 4 C1 C5 HC61 HC62 CONECT N1 3 C5 C8 HN1 CONECT C8 3 N1 O N2 CONECT O 1 C8 CONECT N2 3 C8 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CDU 54 HETNAM CDU N-CYCLOHEXYL-N'-DECYLUREA FORMUL CDU C17 H34 N2 O1 RESIDUE CDV 23 CONECT NT 3 CT HT1 HT2 CONECT CT 3 NT OT N CONECT OT 1 CT CONECT N 3 CT CA HN1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HT1 1 NT CONECT HT2 1 NT CONECT HN1 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET CDV 23 HETSYN CDV N-CARBAMYL-D-VALINE HETNAM CDV 3-METHYL-2-UREIDO-BUTYRIC ACID FORMUL CDV C6 H12 N2 O3 RESIDUE CDX 35 CONECT OAO 1 CAP CONECT CAP 3 OAO NAI CAQ CONECT NAI 3 CAP CAC HAI CONECT CAC 3 NAI OAB CAD CONECT OAB 1 CAC CONECT CAD 4 CAC NAJ HAD1 HAD2 CONECT CAQ 4 CAP NAJ HAQ1 HAQ2 CONECT NAJ 3 CAD CAQ CAK CONECT CAK 4 NAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAE NAM HAL CONECT CAE 4 CAL HAE1 HAE2 HAE3 CONECT NAM 3 CAL CAR CAF CONECT CAR 4 NAM CAS HAR1 HAR2 CONECT CAS 3 CAR OAT NAN CONECT OAT 1 CAS CONECT NAN 3 CAS CAG HAN CONECT CAG 3 NAN CAF OAH CONECT CAF 4 NAM CAG HAF1 HAF2 CONECT OAH 1 CAG CONECT HAI 1 NAI CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL 1 CAL CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAN 1 NAN CONECT HAF1 1 CAF CONECT HAF2 1 CAF END HET CDX 35 HETSYN CDX ICRF-187 HETNAM CDX (S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-PIPERAZINEDIO HETNAM 2 CDX NE FORMUL CDX C11 H16 N4 O4 RESIDUE CDY 30 CONECT O5' 2 C5' HO5 CONECT C5' 4 O5' C4' HC51 HC52 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' HC31 HC32 CONECT C2' 4 C3' C1' HC21 HC22 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 CL N1 CONECT CL 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HO5 1 O5' CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT H4' 1 C4' CONECT HC31 1 C3' CONECT HC32 1 C3' CONECT HC21 1 C2' CONECT HC22 1 C2' CONECT H1' 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET CDY 30 HETNAM CDY 2-CHLORODIDEOXYADENOSINE FORMUL CDY C10 H12 Cl1 N5 O2 RESIDUE CE 1 END HET CE 1 HETNAM CE CERIUM (III) ION FORMUL CE Ce1 3+ RESIDUE CE1 95 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 O34 H331 H332 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C36 H37 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 O37 END HET CE1 95 HETSYN CE1 THESIT HETNAM CE1 O-DODECANYL OCTAETHYLENE GLYCOL FORMUL CE1 C28 H58 O9 RESIDUE CE2 31 CONECT C12 4 C7 H121 H122 H123 CONECT C7 4 C12 C5 C13 C14 CONECT C5 3 C7 C3 O8 CONECT C3 3 C5 C2 C6 CONECT C2 3 C3 O4 N1 CONECT O4 1 C2 CONECT N1 2 C2 O8 CONECT O8 2 C5 N1 CONECT C6 4 C3 C11 H61 H62 CONECT C11 4 C6 C25 N24 H11 CONECT C25 3 C11 O28 O27 CONECT O28 1 C25 CONECT O27 1 C25 CONECT N24 4 C11 H241 H242 H243 CONECT C13 4 C7 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H243 1 N24 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET CE2 31 HETSYN CE2 (S)-ATPA, (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZO HETSYN 2 CE2 L-4-YL)PROPIONIC ACID HETNAM CE2 3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE FORMUL CE2 C10 H15 N2 O4 1- RESIDUE CE3 47 CONECT C 4 C1 S N HC CONECT C1 4 C C5 N1 H1 CONECT S 2 C C2 CONECT C2 4 S C3 H21 H22 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 N C12 CONECT N 3 C C4 C5 CONECT C5 3 C1 N O CONECT O 1 C5 CONECT N1 3 C1 C6 HN1 CONECT C6 3 N1 O2 C7 CONECT O2 1 C6 CONECT C7 3 C6 N2 C14 CONECT N2 2 C7 O1 CONECT O1 2 N2 C8 CONECT C8 4 O1 H81 H82 H83 CONECT C14 3 C7 N3 C13 CONECT N3 2 C14 C15 CONECT C15 3 N3 N4 S1 CONECT N4 3 C15 H41 H42 CONECT S1 2 C15 C13 CONECT C13 3 C14 S1 H13 CONECT C9 4 C3 O3 H91 H92 CONECT O3 2 C9 C10 CONECT C10 3 O3 O4 C11 CONECT O4 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C4 O5 O6 CONECT O5 1 C12 CONECT O6 2 C12 HO6 CONECT HC 1 C CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN1 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H13 1 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO6 1 O6 END HET CE3 47 HETSYN CE3 CEFOTAXIME HETNAM CE3 (6S,7S)-3-[(ACETYLOXY)METHYL]-7-{[(2E)-2-(2-AMINO-1,3-T HETNAM 2 CE3 HIAZOL-4-YL)-2-(METHOXYIMINO)ETHANOYL]AMINO}-8-OXO-5-TH HETNAM 3 CE3 IA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID FORMUL CE3 C16 H17 N5 O7 S2 RESIDUE CE5 108 CONECT O2E 2 C2E HO2E CONECT C2E 4 O2E C3E C1E H2E CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C4E HO4E CONECT C5E 4 C4E C6E O5E H5E CONECT C6E 4 C5E O6E H6E1 H6E2 CONECT O6E 2 C6E HO6E CONECT O5E 2 C5E C1E CONECT C1E 4 C2E O5E O4D H1E CONECT O4D 2 C1E C4D CONECT C4D 4 O4D C5D C3D H4D CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C5D C1D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O6D 2 C6D HO6D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3D CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2D CONECT C1D 4 O5D C2D O4C H1D CONECT O4C 2 C1D C4C CONECT C4C 4 O4C C5C C3C H4C CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C5C C1C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O6C 2 C6C HO6C CONECT C3C 4 C4C O3C C2C H3C CONECT O3C 2 C3C HO3C CONECT C2C 4 C3C O2C C1C H2C CONECT O2C 2 C2C HO2C CONECT C1C 4 O5C C2C O4B H1C CONECT O4B 2 C1C C4B CONECT C4B 4 O4B C5B C3B H4B CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C5B C1B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B HO6B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C1B 4 O5B C2B O4A H1B CONECT O4A 2 C1B C4A CONECT C4A 4 O4A C3A C5A H4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A HO2A CONECT C1A 4 C2A O1A O5A H1A CONECT O1A 2 C1A HO1A CONECT O5A 2 C1A C5A CONECT C5A 4 C4A O5A C6A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A HO6A CONECT HO2E 1 O2E CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H4E 1 C4E CONECT HO4E 1 O4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT HO6E 1 O6E CONECT H1E 1 C1E CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HO6D 1 O6D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H1D 1 C1D CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO6C 1 O6C CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H1C 1 C1C CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO6B 1 O6B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H1B 1 C1B CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H1A 1 C1A CONECT HO1A 1 O1A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6A 1 O6A END HET CE5 108 HETNAM CE5 CELLOPENTAOSE FORMUL CE5 C30 H52 O26 RESIDUE CE6 129 CONECT C1A 4 C2A O5A O1A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT O4C 2 C4C C1D CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT C1D 4 O4C C2D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O2D 2 C2D HO2D CONECT O3D 2 C3D HO3D CONECT O4D 2 C4D C1E CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HO6D CONECT O2F 2 C2F HO2F CONECT C2F 4 O2F C3F C1F H2F CONECT C3F 4 C2F O3F C4F H3F CONECT O3F 2 C3F HO3F CONECT C4F 4 C3F O4F C5F H4F CONECT O4F 2 C4F HO4F CONECT C5F 4 C4F C6F O5F H5F CONECT C6F 4 C5F O6F H6F1 H6F2 CONECT O6F 2 C6F HO6F CONECT O5F 2 C5F C1F CONECT C1F 4 C2F O5F O4E H1F CONECT O4E 2 C1F C4E CONECT C4E 4 O4E C5E C3E H4E CONECT C5E 4 C4E O5E C6E H5E CONECT O5E 2 C5E C1E CONECT C6E 4 C5E O6E H6E1 H6E2 CONECT O6E 2 C6E HO6E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3E CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2E CONECT C1E 4 O4D O5E C2E H1E CONECT O1A 2 C1A HO1A CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HO2D 1 O2D CONECT HO3D 1 O3D CONECT HO6D 1 O6D CONECT HO2F 1 O2F CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT HO3F 1 O3F CONECT H4F 1 C4F CONECT HO4F 1 O4F CONECT H5F 1 C5F CONECT H6F1 1 C6F CONECT H6F2 1 C6F CONECT HO6F 1 O6F CONECT H1F 1 C1F CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT HO6E 1 O6E CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H1E 1 C1E CONECT HO1A 1 O1A END HET CE6 129 HETNAM CE6 CELLOHEXAOSE FORMUL CE6 C36 H62 O31 RESIDUE CE8 171 CONECT O2H 2 C2H HO2H CONECT C2H 4 O2H C3H C1H H2H CONECT C3H 4 C2H O3H C4H H3H CONECT O3H 2 C3H HO3H CONECT C4H 4 C3H O4H C5H H4H CONECT O4H 2 C4H HO4H CONECT C5H 4 C4H C6H O5H H5H CONECT C6H 4 C5H O6H H6H1 H6H2 CONECT O6H 2 C6H HO6H CONECT O5H 2 C5H C1H CONECT C1H 4 C2H O5H O4G H1H CONECT O4G 2 C1H C4G CONECT C4G 4 O4G C5G C3G H4G CONECT C5G 4 C4G O5G C6G H5G CONECT O5G 2 C5G C1G CONECT C6G 4 C5G O6G H6G1 H6G2 CONECT O6G 2 C6G HO6G CONECT C3G 4 C4G O3G C2G H3G CONECT O3G 2 C3G HO3G CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HO2G CONECT C1G 4 O5G C2G O4F H1G CONECT O4F 2 C1G C4F CONECT C4F 4 O4F C5F C3F H4F CONECT C5F 4 C4F O5F C6F H5F CONECT O5F 2 C5F C1F CONECT C6F 4 C5F O6F H6F1 H6F2 CONECT O6F 2 C6F HO6F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3F CONECT C2F 4 C3F O2F C1F H2F CONECT O2F 2 C2F HO2F CONECT C1F 4 O5F C2F O4E H1F CONECT O4E 2 C1F C4E CONECT C4E 4 O4E C5E C3E H4E CONECT C5E 4 C4E O5E C6E H5E CONECT O5E 2 C5E C1E CONECT C6E 4 C5E O6E H6E1 H6E2 CONECT O6E 2 C6E HO6E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3E CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2E CONECT C1E 4 O5E C2E O4D H1E CONECT O4D 2 C1E C4D CONECT C4D 4 O4D C5D C3D H4D CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C5D C1D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O6D 2 C6D HO6D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3D CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2D CONECT C1D 4 O5D C2D O4C H1D CONECT O4C 2 C1D C4C CONECT C4C 4 O4C C5C C3C H4C CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C5C C1C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O6C 2 C6C HO6C CONECT C3C 4 C4C O3C C2C H3C CONECT O3C 2 C3C HO3C CONECT C2C 4 C3C O2C C1C H2C CONECT O2C 2 C2C HO2C CONECT C1C 4 O5C C2C O4B H1C CONECT O4B 2 C1C C4B CONECT C4B 4 O4B C5B C3B H4B CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C5B C1B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B HO6B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C1B 4 O5B C2B O4A H1B CONECT O4A 2 C1B C4A CONECT C4A 4 O4A C3A C5A H4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A HO2A CONECT C1A 4 C2A O1A O5A H1A CONECT O1A 2 C1A HO1A CONECT O5A 2 C1A C5A CONECT C5A 4 C4A O5A C6A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A HO6A CONECT HO2H 1 O2H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT HO3H 1 O3H CONECT H4H 1 C4H CONECT HO4H 1 O4H CONECT H5H 1 C5H CONECT H6H1 1 C6H CONECT H6H2 1 C6H CONECT HO6H 1 O6H CONECT H1H 1 C1H CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT HO6G 1 O6G CONECT H3G 1 C3G CONECT HO3G 1 O3G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H1G 1 C1G CONECT H4F 1 C4F CONECT H5F 1 C5F CONECT H6F1 1 C6F CONECT H6F2 1 C6F CONECT HO6F 1 O6F CONECT H3F 1 C3F CONECT HO3F 1 O3F CONECT H2F 1 C2F CONECT HO2F 1 O2F CONECT H1F 1 C1F CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT HO6E 1 O6E CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H1E 1 C1E CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HO6D 1 O6D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H1D 1 C1D CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO6C 1 O6C CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H1C 1 C1C CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO6B 1 O6B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H1B 1 C1B CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H1A 1 C1A CONECT HO1A 1 O1A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6A 1 O6A END HET CE8 171 HETNAM CE8 CELLOOCTAOSE FORMUL CE8 C48 H82 O41 RESIDUE CE9 102 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 O34 H331 H332 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C36 C38 CONECT C38 4 O37 C39 H381 H382 CONECT C39 4 C38 OXT H391 H392 CONECT OXT 2 C39 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HXT 1 OXT END HET CE9 102 HETSYN CE9 POLYDOCANOL; THESIT HETNAM CE9 DODECYL NONA ETHYLENE GLYCOL ETHER FORMUL CE9 C30 H62 O10 RESIDUE CEA 15 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB O1 CONECT O1 2 SG HO1 CONECT O 1 C CONECT C 3 CA O OXT CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO1 1 O1 CONECT HXT 1 OXT END HET CEA 15 HETSYN CEA CYSTEINE SULFENIC ACID HETNAM CEA S-HYDROXY-CYSTEINE FORMUL CEA C3 H7 N1 O3 S1 RESIDUE CEB 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 CL2 N3 CONECT CL2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N13 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 C9 C10 C12 CONECT C9 2 C8 N9 CONECT N9 1 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C8 H121 H122 H123 CONECT N13 3 C6 C14 HN3 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET CEB 32 HETSYN CEB DG-420314 HETNAM CEB 2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1, HETNAM 2 CEB 3,5-TRIAZINE FORMUL CEB C10 H15 Cl1 N6 RESIDUE CEC 12 CONECT C1 3 O1 N1 H11 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 CL1 H31 H32 CONECT CL1 1 C3 CONECT H11 1 C1 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET CEC 12 HETNAM CEC CHLOROETHYLCARBAMOYL GROUP FORMUL CEC C3 H6 Cl1 N1 O1 RESIDUE CED 38 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4 CONECT N5 3 C4 C6 HN5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H8 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN1 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO4 1 O4B CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET CED 38 HETSYN CED DEGRADED CEPHALORIDINE HETNAM CED 5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL HETNAM 2 CED ]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL CED C14 H16 N2 O4 S2 RESIDUE CEF 49 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 O2' H3'1 H3'2 CONECT C2' 3 O1' O2' C1' CONECT O1' 1 C2' CONECT O2' 2 C3' C2' CONECT C1' 4 C2' H1'1 H1'2 H1'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4 CONECT N5 3 C4 C6 HN2 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H88 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN1 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 HN81 HN82 CONECT N19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT HO4 1 O4B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H88 1 C8 CONECT HN1 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT HN81 1 N18 CONECT HN82 1 N18 CONECT HN2 1 N5 END HET CEF 49 HETNAM CEF CEFOTAXIME GROUP FORMUL CEF C16 H19 N5 O7 S2 RESIDUE CEG 31 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6A H6B CONECT C7 4 C8 C9 O4 O6 CONECT C8 3 C7 O8A O8B CONECT C9 4 C7 H9A H9B H9C CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 C7 CONECT O5 2 C1 C5 CONECT O6 2 C6 C7 CONECT O8A 1 C8 CONECT O8B 2 C8 HOB8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H9C 1 C9 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOB8 1 O8B END HET CEG 31 HETNAM CEG 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE FORMUL CEG C9 H14 O8 RESIDUE CEH 94 CONECT S1 2 C1 C4 CONECT C1 4 S1 C2 H11 H12A CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C6 CONECT N1 3 C3 C4 HN1 CONECT C4 4 S1 N1 C7 H4 CONECT C5 4 C2 C17 H51 H52 CONECT C6 3 C3 O1 O2 CONECT O1 1 C6 CONECT O2 2 C6 HO2 CONECT O3 1 C8 CONECT N2 3 C7 C9 HN2 CONECT C7 4 C4 N2 C8 H7 CONECT C8 3 O3 C7 O13 CONECT C9 3 N2 C10 O11 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O11 1 C9 CONECT C17 4 C5 C18 H171 H172 CONECT C18 4 C17 C19 N4 H18 CONECT C19 3 C18 O4 N3 CONECT N4 3 C18 C24 HN4 CONECT O4 1 C19 CONECT N3 3 C19 C27 HN3 CONECT C24 3 N4 O7 C20 CONECT O7 1 C24 CONECT C20 4 C24 C21 H201 H202 CONECT C25 4 C30 H251 H252 H253 CONECT C27 4 N3 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 O8 N6 CONECT O8 1 C29 CONECT N6 3 C29 C30 HN6 CONECT C30 4 C25 N6 C31 H30 CONECT C31 3 C30 O9 O10 CONECT O9 1 C31 CONECT O10 2 C31 HO10 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 N5 H22 CONECT C23 3 C22 O5 O6 CONECT N5 3 C22 C26 HN5 CONECT C26 3 N5 C32 O12 CONECT O5 2 C23 HO5 CONECT O6 1 C23 CONECT O13 2 C8 HO13 CONECT C32 4 C26 H321 H322 H323 CONECT O12 1 C26 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT HN3 1 N3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN6 1 N6 CONECT H30 1 C30 CONECT HO10 1 O10 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT HN5 1 N5 CONECT HO5 1 O5 CONECT HO13 1 O13 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET CEH 94 HETSYN CEH CEPHALOSPORIN ANALOG HETNAM CEH 5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBOXY-BUTYRYLAMINO)-3-[ HETNAM 2 CEH 1-(R)-(1-(R)-CARBOXY-ETHYLCARBAMOYL)-ETHYLCARBAMOYL]-PR HETNAM 3 CEH OPYL}-2-(CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-DIHYDRO- HETNAM 4 CEH 2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL CEH C32 H42 N6 O13 S1 RESIDUE CEI 52 CONECT O33 1 C2 CONECT C2 3 O33 C10 N1 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O17 C15 CONECT O17 2 C14 H17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1 3 C2 C9 HN1 CONECT C9 3 N1 C8 N4 CONECT C8 3 C9 C26 N7 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT N7 2 C8 C6 CONECT C6 3 N7 C5 C19 CONECT C5 3 C6 N4 H5 CONECT N4 2 C9 C5 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O25 C23 CONECT O25 2 C22 H25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 O17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 O25 CONECT H23 1 C23 CONECT H24 1 C24 END HET CEI 52 HETSYN CEI COELENTERAMIDE HETNAM CEI N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDRO HETNAM 2 CEI XYPHENYL)ACETAMIDE FORMUL CEI C25 H21 N3 O3 RESIDUE CEJ 13 CONECT C1 4 C2 C5 H1C1 H1C2 CONECT O3 1 C2 CONECT C2 3 C1 O3 C10 CONECT C7 3 C5 O8 C10 CONECT C5 4 C1 C7 H5C1 H5C2 CONECT O8 1 C7 CONECT C10 4 C2 C7 H101 H102 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 END HET CEJ 13 HETNAM CEJ CYCLOPENTANE-1,3-DIONE FORMUL CEJ C5 H6 O2 RESIDUE CEL 40 CONECT S1 4 C15 N3 O2 O1 CONECT C15 3 S1 C14 C16 CONECT C14 3 C15 C13 H14C CONECT C13 3 C14 C12 H13C CONECT C12 3 C13 C17 N2 CONECT C17 3 C12 C16 H17C CONECT C16 3 C15 C17 H16C CONECT N2 3 C12 C3 N1 CONECT C3 3 N2 C5 C2 CONECT C5 3 C3 C10 C6 CONECT C10 3 C5 C9 H10C CONECT C9 3 C10 C8 HC9 CONECT C8 3 C9 C11 C7 CONECT C11 4 C8 H111 H112 H113 CONECT C7 3 C8 C6 HC7 CONECT C6 3 C5 C7 HC6 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C2 C4 N1 CONECT C4 4 C1 F3 F2 F1 CONECT F3 1 C4 CONECT F2 1 C4 CONECT F1 1 C4 CONECT N1 2 N2 C1 CONECT N3 3 S1 HN31 HN32 CONECT O2 1 S1 CONECT O1 1 S1 CONECT H14C 1 C14 CONECT H13C 1 C13 CONECT H17C 1 C17 CONECT H16C 1 C16 CONECT H10C 1 C10 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC2 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET CEL 40 HETSYN CEL CELECOXIB HETNAM CEL 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1- HETNAM 2 CEL YL]BENZENESULFONAMIDE FORMUL CEL C17 H14 F3 N3 O2 S1 RESIDUE CEM 25 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C9 H2 CONECT C3 4 C2 N4 C12 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT C9 4 C2 C10 H91 H92 CONECT C10 3 C9 O11 H10 CONECT O11 1 C10 CONECT C12 3 C3 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO14 1 O14 END HET CEM 25 HETNAM CEM N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENY HETNAM 2 CEM L)AMINE FORMUL CEM C8 H11 N1 O5 RESIDUE CEN 44 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 N5 C10 CONECT N5 3 C4 C6 C8 CONECT C6 4 S1 N5 C7 HC6 CONECT C7 4 C6 C8 N14 HC7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT C13 4 C3 O3 H131 H132 CONECT N14 3 C7 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C5 H171 H172 CONECT C1 3 O2 O3 C CONECT O2 1 C1 CONECT O3 2 C13 C1 CONECT C 4 C1 HC1 HC2 HC3 CONECT C5 4 C17 C9 HC51 HC52 CONECT C9 4 C5 C11 HC91 HC92 CONECT C11 3 C9 O O1 CONECT O 2 C11 HO CONECT O1 1 C11 CONECT C10 3 C4 O4 O5 CONECT O4 2 C10 HO4 CONECT O5 1 C10 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO 1 O CONECT HO4 1 O4 END HET CEN 44 HETSYN CEN GLUTARYL 7-AMINO CEPHALOSPORANIC ACID HETNAM CEN 7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID FORMUL CEN C15 H18 N2 O8 S1 RESIDUE CEO 36 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 H3'1 H3'2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 HC6 CONECT C7 4 C6 C8 N10 HC7 CONECT C8 3 C7 O9 HC8 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4A 1 O4A CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET CEO 36 HETSYN CEO HYDROLYZED CEPHALOTHIN HETNAM CEO 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ET HETNAM 2 CEO HYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL CEO C14 H14 N2 O4 S2 RESIDUE CEP 44 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 C2' H3'1 H3'2 CONECT C2' 3 C3' O1' O2' CONECT O1' 1 C2' CONECT O2' 2 C2' C1' CONECT C1' 4 O2' H1'1 H1'2 H1'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4 CONECT N5 3 C4 C6 HN2 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H88 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN1 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT HO4 1 O4B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H88 1 C8 CONECT HN1 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN2 1 N5 END HET CEP 44 HETNAM CEP CEPHALOTHIN GROUP FORMUL CEP C16 H18 N2 O6 S2 RESIDUE CEQ 20 CONECT SI1 4 C2 C3 C4 C5 CONECT C2 4 SI1 H21 H22 H23 CONECT C3 4 SI1 H31 H32 H33 CONECT C4 4 SI1 H41 H42 H43 CONECT C5 4 SI1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET CEQ 20 HETNAM CEQ ETHYL-TRIMETHYL-SILANE FORMUL CEQ C5 H14 Si1 RESIDUE CER 35 CONECT C1 3 N1 C2 O2 CONECT N1 3 C1 HN11 HN12 CONECT O1 1 C4 CONECT C2 4 C1 C3 H21 H22 CONECT O2 1 C1 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO3 CONECT C4 3 O1 C3 C5 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 4 C11 H121 H122 H123 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET CER 35 HETSYN CER CERULENIN HETNAM CER (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMI HETNAM 2 CER DE FORMUL CER C12 H19 N1 O3 RESIDUE CES 43 CONECT C14 3 O15 C19 C13 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 H16 CONECT C17 3 C16 C19 H17 CONECT C19 3 C14 C17 H19 CONECT C18 4 O17 H183 H182 H181 CONECT O17 2 C18 N16 CONECT N16 2 O17 C13 CONECT C13 3 C14 N16 C11 CONECT C4' 3 O4A O4B C4 CONECT O4A 2 C4' H4O CONECT O4B 1 C4' CONECT O9 1 C8 CONECT C8 3 O9 C7 O9A CONECT C3' 4 C3 H3'3 H3'2 H3'1 CONECT C3 3 C3' C2 C4 CONECT C2 4 C3 S1 H21 H22 CONECT S1 2 C2 C6 CONECT C6 4 S1 N5 C7 H6 CONECT N5 3 C6 C4 HN5 CONECT C4 3 C4' C3 N5 CONECT C7 4 C8 C6 N10 H7 CONECT N10 3 C7 C11 H10 CONECT C11 3 C13 N10 O12 CONECT O12 1 C11 CONECT O9A 2 C8 HO9 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H4O 1 O4A CONECT H3'3 1 C3' CONECT H3'2 1 C3' CONECT H3'1 1 C3' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H6 1 C6 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H10 1 N10 CONECT HO9 1 O9A END HET CES 43 HETSYN CES CEFUROXIME (INHIBITION FORM) HETNAM CES 2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-ME HETNAM 2 CES THYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLI HETNAM 3 CES C ACID FORMUL CES C15 H17 N3 O7 S1 RESIDUE CET 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 CL2 N3 CONECT CL2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N13 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 C9 C10 C12 CONECT C9 2 C8 N9 CONECT N9 1 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C8 H121 H122 H123 CONECT N13 3 C6 C14 HN3 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET CET 32 HETSYN CET DG-420315 HETNAM CET 2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1, HETNAM 2 CET 3,5-TRIAZINE FORMUL CET C10 H15 Cl1 N6 RESIDUE CF3 39 CONECT C4 3 C2 C14 H4 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C3 H1 CONECT C3 3 C1 C5 H3 CONECT C5 3 C3 C14 H5 CONECT C14 3 C4 C5 N1 CONECT N1 3 C14 C12 HN1 CONECT C12 3 N1 O1 C10 CONECT O1 1 C12 CONECT C10 4 C12 C8 H101 H102 CONECT C8 4 C10 C6 H81 H82 CONECT C6 4 C8 C7 H61 H62 CONECT C7 4 C6 C9 H71 H72 CONECT C9 4 C7 C11 H91 H92 CONECT C11 4 C9 C13 H111 H112 CONECT C13 3 C11 O2 C15 CONECT O2 1 C13 CONECT C15 4 C13 F3 F1 F2 CONECT F3 1 C15 CONECT F1 1 C15 CONECT F2 1 C15 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 END HET CF3 39 HETNAM CF3 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE FORMUL CF3 C15 H18 F3 N1 O2 RESIDUE CF5 41 CONECT O1P 1 P CONECT P 4 O1P O3P O2P O5S CONECT O3P 2 P H3P CONECT O2P 2 P H2P CONECT O5S 2 P C5S CONECT C5S 4 O5S C4S H5S1 H5S2 CONECT C4S 4 C5S C3S O4S H4S CONECT C3S 4 C4S O3S C2S H3S CONECT O3S 2 C3S H1 CONECT O4S 2 C4S C1S CONECT C1S 4 O4S C2S N3 H1S CONECT C2S 4 C3S C1S O2S H2S CONECT O2S 2 C2S H3 CONECT N3 3 C1S C2 C10 CONECT C2 3 N3 N1 H2 CONECT C10 3 N3 N4 C9 CONECT N4 2 C10 C5 CONECT C5 3 N4 N6 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 O8 H8 CONECT C9 3 C10 C8 N1 CONECT N1 2 C2 C9 CONECT O8 2 C8 HO8 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H4S 1 C4S CONECT H3S 1 C3S CONECT H1 1 O3S CONECT H1S 1 C1S CONECT H2S 1 C2S CONECT H3 1 O2S CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 END HET CF5 41 HETNAM CF5 COFORMYCIN 5'-PHOSPHATE FORMUL CF5 C11 H17 N4 O8 P1 RESIDUE CFA 19 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 O1' H2C1 H2C2 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' CL3 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' CL4 CONECT C5' 3 C4' C6' H5' CONECT CL3 1 C2' CONECT C6' 3 C1' C5' H6' CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT O1' 2 C2 C1' CONECT CL4 1 C4' CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1 1 O1 END HET CFA 19 HETSYN CFA 2,4-DICHLOROPHENOXYACETIC ACID HETNAM CFA (2,4-DICHLOROPHENOXY)ACETIC ACID FORMUL CFA C8 H6 Cl2 O3 RESIDUE CFB 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' F C1' H2' CONECT F 1 C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 CL N1 CONECT CL 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET CFB 31 HETSYN CFB CLOFARABINE HETNAM CFB 2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H- HETNAM 2 CFB PURIN-6-AMINE FORMUL CFB C10 H11 Cl1 F1 N5 O3 RESIDUE CFC 34 CONECT C1 4 C2 C5 C11 FE CONECT C2 4 C1 C3 FE H2 CONECT C3 4 C2 C4 FE H3 CONECT C4 4 C3 C5 FE H4 CONECT C5 4 C1 C4 FE H5 CONECT C6 4 C7 C10 FE C14 CONECT C7 4 C6 C8 FE H7 CONECT C8 4 C7 C9 FE H8 CONECT C9 4 C8 C10 FE H9 CONECT C10 4 C6 C9 FE H10 CONECT O1 1 C11 CONECT O2 2 C14 HO2 CONECT C11 3 C1 O1 N1 CONECT O3 1 C14 CONECT N1 3 C11 C12 C13 CONECT C12 4 N1 H121 H122 H123 CONECT C13 4 N1 H131 H132 H133 CONECT C14 3 C6 O2 O3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET CFC 34 HETNAM CFC 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE FORMUL CFC C14 H15 Fe1 N1 O3 RESIDUE CFF 24 CONECT N1 3 C2 C10 C6 CONECT C2 3 N1 N3 O11 CONECT C10 4 N1 H101 H102 H103 CONECT C6 3 N1 C5 O13 CONECT N3 3 C2 C12 C4 CONECT O11 1 C2 CONECT C12 4 N3 H121 H122 H123 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N9 2 C4 C8 CONECT O13 1 C6 CONECT N7 3 C5 C8 C14 CONECT C8 3 N9 N7 H81 CONECT C14 4 N7 H141 H142 H143 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H81 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET CFF 24 HETSYN CFF 3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE HETNAM CFF CAFFEINE FORMUL CFF C8 H10 N4 O2 RESIDUE CFL 34 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' F H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT F 1 C2' CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CFL 34 HETSYN CFL 2'-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE HETNAM CFL 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin HETNAM 2 CFL ofuranosyl)pyrimidin-2(1H)-one FORMUL CFL C9 H13 F1 N3 O7 P1 RESIDUE CFM 17 CONECT FE1 3 S1A S4A S2A CONECT FE2 3 S1A S2A S2B CONECT FE3 3 S4A S2A S5 CONECT FE4 3 S1A S4A S3A CONECT FE5 3 S3A S1B S4B CONECT FE6 3 S1B S2B S3B CONECT FE7 3 S3B S4B S5 CONECT MO1 3 S1B S3B S4B CONECT S1A 3 FE1 FE2 FE4 CONECT S4A 3 FE1 FE3 FE4 CONECT S3A 2 FE4 FE5 CONECT S2A 3 FE1 FE2 FE3 CONECT S1B 3 FE5 FE6 MO1 CONECT S2B 2 FE2 FE6 CONECT S3B 3 FE6 FE7 MO1 CONECT S4B 3 FE5 FE7 MO1 CONECT S5 2 FE3 FE7 END HET CFM 17 HETNAM CFM FE-MO-S CLUSTER FORMUL CFM Fe7 Mo1 S9 RESIDUE CFN 18 CONECT S3A 2 FE4 FE5 CONECT FE4 4 S3A S1A S4A NX CONECT S1A 3 FE4 FE2 FE1 CONECT S4A 3 FE4 FE3 FE1 CONECT FE3 4 S4A S2A S5A NX CONECT S2A 3 FE3 FE2 FE1 CONECT FE7 4 S4B S3B S5A NX CONECT S4B 3 FE7 MO1 FE5 CONECT MO1 3 S4B S1B S3B CONECT S1B 3 MO1 FE6 FE5 CONECT FE6 4 S1B S2B S3B NX CONECT FE2 4 S1A S2A S2B NX CONECT FE1 3 S1A S4A S2A CONECT FE5 4 S3A S4B S1B NX CONECT S2B 2 FE6 FE2 CONECT S3B 3 FE7 MO1 FE6 CONECT S5A 2 FE3 FE7 END HET CFN 18 HETNAM CFN FE(7)-MO-S(9)-N CLUSTER FORMUL CFN Fe7 Mo1 N1 S9 RESIDUE CFO 4 CONECT CL 1 FE2 CONECT FE2 2 CL O CONECT O 2 FE2 FE1 CONECT FE1 1 O END HET CFO 4 HETNAM CFO CHLORO DIIRON-OXO MOIETY FORMUL CFO Cl1 Fe2 O1 RESIDUE CFP 13 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 CL6 N1 CONECT CL6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 F2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT F2 1 C2 CONECT HN9 1 N9 CONECT H8 1 C8 END HET CFP 13 HETNAM CFP 6-CHLORO-2-FLUOROPURINE FORMUL CFP C5 H2 Cl1 F1 N4 RESIDUE CFQ 40 CONECT AS 4 C1 C2 C3 C4 CONECT C1 4 AS H1C1 H1C2 H1C3 CONECT C2 4 AS H2C1 H2C2 H2C3 CONECT C3 4 AS H3C1 H3C2 H3C3 CONECT C4 4 AS C5 H4C1 H4C2 CONECT C5 4 C4 O1 H5C1 H5C2 CONECT O1 2 C5 C6 CONECT C6 4 O1 C14 C7 H6 CONECT C14 4 C6 F1 F2 F3 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N2 3 C8 O2 O3 CONECT O2 2 N2 H2 CONECT O3 1 N2 CONECT F1 1 C14 CONECT F2 1 C14 CONECT F3 1 C14 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H2 1 O2 END HET CFQ 40 HETNAM CFQ 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine FORMUL CFQ C13 H19 As1 F3 N1 O3 2+ RESIDUE CFS 36 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 4 CG CE2 HD21 HD22 CONECT CE1 4 CD1 CZ HE11 HE12 CONECT CE2 4 CD2 CZ HE21 HE22 CONECT CZ 4 CE1 CE2 HZ1 HZ2 CONECT CH 4 CA OH1 CM HCH CONECT OH1 2 CH HH1 CONECT CM 4 CH F1 F2 C CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HCH 1 CH CONECT HH1 1 OH1 CONECT HXT 1 OXT END HET CFS 36 HETNAM CFS 4-AMINO-5-CYCLOHEXYL-2,2-DIFLUORO-3-HYDROXY-PENTANOIC A HETNAM 2 CFS CID FORMUL CFS C11 H19 F2 N1 O3 RESIDUE CFT 5 CONECT C1 4 FB1 FB2 FB3 H1 CONECT FB1 1 C1 CONECT FB2 1 C1 CONECT FB3 1 C1 CONECT H1 1 C1 END HET CFT 5 HETNAM CFT TRIFLUOROMETHANE FORMUL CFT C1 H1 F3 RESIDUE CFX 45 CONECT C4 3 O5 N1 C3 CONECT O5 1 C4 CONECT N1 3 C4 C2 C11 CONECT C2 4 N1 S8 C3 HC2 CONECT S8 2 C2 C9 CONECT C9 4 S8 C10 HC91 HC92 CONECT C10 3 C9 C11 C15 CONECT C11 3 N1 C10 C12 CONECT C15 4 C10 O30 H151 H152 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HXT CONECT C3 4 C4 C2 O16 N18 CONECT O16 2 C3 C17 CONECT C17 4 O16 H171 H172 H173 CONECT N18 3 C3 C19 H18 CONECT C19 3 N18 O21 C20 CONECT O21 1 C19 CONECT C20 4 C19 C23 H201 H202 CONECT C23 3 C20 S24 C27 CONECT S24 2 C23 C25 CONECT C25 3 S24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C23 C26 H27 CONECT O30 2 C15 C31 CONECT C31 3 O30 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 H331 H332 CONECT HC2 1 C2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HXT 1 O14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 N18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H331 1 N33 CONECT H332 1 N33 END HET CFX 45 HETNAM CFX CEFOXITIN FORMUL CFX C16 H17 N3 O7 S2 RESIDUE CG 31 CONECT C1 3 C2 C9 H11 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 N6 N7 CONECT N6 2 C5 HN61 CONECT N7 3 C5 HN71 HN72 CONECT C8 3 C4 C9 H81 CONECT C9 3 C1 C8 H91 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C2 C11 N13 CONECT N13 2 C12 N14 CONECT N14 3 N13 C15 H141 CONECT C15 3 N14 N16 N17 CONECT N16 2 C15 H161 CONECT N17 3 C15 H171 H172 CONECT H11 1 C1 CONECT HN61 1 N6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 N14 CONECT H161 1 N16 CONECT H171 1 N17 CONECT H172 1 N17 END HET CG 31 HETNAM CG 4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE FORMUL CG C11 H14 N6 RESIDUE CG2 65 CONECT N1G 3 C2G C6G HNG1 CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G H2G1 H2G2 CONECT N3G 2 C2G C4G CONECT C4G 3 N3G C5G N9G CONECT C5G 3 C4G C6G N7G CONECT C6G 3 N1G C5G O6G CONECT O6G 1 C6G CONECT N7G 2 C5G C8G CONECT C8G 3 N7G N9G H8G CONECT N9G 3 C4G C8G CA' CONECT CA' 4 N9G CB' OD' HC' CONECT CB' 4 CA' OB' CC' HCA CONECT OB' 2 CB' HO' CONECT CC' 4 CB' OC' CD' HCB CONECT OC' 2 CC' HOA CONECT CD' 4 CC' OD' CE' HCC CONECT OD' 2 CA' CD' CONECT CE' 4 CD' OE' HC'1 HC'2 CONECT OE' 2 CE' P CONECT P 4 OE' O1P O2P O2' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 C5' HOB CONECT C5' 4 O5' C4' HCA1 HCA2 CONECT C4' 4 C5' O4' C3' HCD CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HCE CONECT O3' 2 C3' HOC CONECT C2' 4 C3' O2' C1' HCG CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N1U HCF CONECT N1U 3 C1' C2U C6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 2 C2U C4U CONECT C4U 3 N3U C5U N4C CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT N4C 3 C4U H4C1 H4C2 CONECT HNG1 1 N1G CONECT H2G1 1 N2G CONECT H2G2 1 N2G CONECT H8G 1 C8G CONECT HC' 1 CA' CONECT HCA 1 CB' CONECT HO' 1 OB' CONECT HCB 1 CC' CONECT HOA 1 OC' CONECT HCC 1 CD' CONECT HC'1 1 CE' CONECT HC'2 1 CE' CONECT H2P 1 O2P CONECT HOB 1 O5' CONECT HCA1 1 C5' CONECT HCA2 1 C5' CONECT HCD 1 C4' CONECT HCE 1 C3' CONECT HOC 1 O3' CONECT HCG 1 C2' CONECT HCF 1 C1' CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H4C1 1 N4C CONECT H4C2 1 N4C END HET CG2 65 HETNAM CG2 CYTIDYL-2'-5'-PHOSPHO-GUANOSINE FORMUL CG2 C19 H25 N8 O12 P1 RESIDUE CGA 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD C2 CONECT C1 3 C2 O1 O2 CONECT C2 4 OE2 C1 H21 H22 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET CGA 25 HETNAM CGA CARBOXYMETHYLATED GLUTAMIC ACID FORMUL CGA C7 H11 N1 O6 RESIDUE CGB 25 CONECT O2 2 C2 HO CONECT C2 4 O2 N1 C8 C3 CONECT N1 3 C2 C6 H1 CONECT C8 4 C2 C7 H8C1 H8C2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 4 N1 C7 C5 H6 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C6 C4 O5 H5 CONECT O5 2 C5 HC CONECT HO 1 O2 CONECT H1 1 N1 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT HC 1 O5 END HET CGB 25 HETSYN CGB (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETR HETSYN 2 CGB OL HETNAM CGB CALYSTEGINE B2 FORMUL CGB C7 H13 N1 O4 RESIDUE CGF 31 CONECT O5 2 C1 C5 CONECT C1 4 O5 C7 N1 C2 CONECT C7 4 C1 N7 O7 H7 CONECT N7 3 C7 HN71 HN72 CONECT O7 2 C7 HO7 CONECT N1 2 C1 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H7 1 C7 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HO7 1 O7 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET CGF 31 HETNAM CGF C-(1-AZIDO-ALPHA-D-GLUCOPYRANOSYL) FORMAMIDE FORMUL CGF C7 H14 N4 O6 RESIDUE CGN 15 CONECT CB 4 CG CA HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG N OE1 CONECT N 3 CD CA HN CONECT OE1 1 CD CONECT C 3 CA O H CONECT CA 4 CB N C HA CONECT O 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN 1 N CONECT H 1 C CONECT HA 1 CA END HET CGN 15 HETNAM CGN 5-OXO-PYRROLIDINE-2-CARBALDEHYDE FORMUL CGN C5 H7 N1 O2 RESIDUE CGP 63 CONECT P 4 O1P O2P O3B O5D CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5B 2 C5X HO5C CONECT C5X 4 O5B C4X H51C H52C CONECT C4X 4 C5X O4B C3X H4B CONECT O4B 2 C4X C1X CONECT C3X 4 C4X O3B C2X H3B CONECT O3B 2 P C3X CONECT C2X 4 C3X C1X H21C H22C CONECT C1X 4 O4B C2X N1C H1B CONECT N1C 3 C1X CC2 CC6 CONECT CC2 3 N1C N3C O2C CONECT N3C 2 CC2 CC4 CONECT CC4 3 N3C CC5 N4C CONECT CC5 3 CC4 CC6 H5C CONECT CC6 3 N1C CC5 H6C CONECT O2C 1 CC2 CONECT N4C 3 CC4 H41C H42C CONECT O5D 2 P C5D CONECT C5D 4 O5D C4D H51G H52G CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3G CONECT C2D 4 C3D C1D H21G H22G CONECT C1D 4 O4D C2D N9G H1D CONECT N9G 3 C1D C8G C4G CONECT C8G 3 N9G N7G H8G CONECT N7G 2 C8G C5G CONECT C5G 3 N7G C6G C4G CONECT C6G 3 C5G O6G N1G CONECT O6G 1 C6G CONECT N1G 3 C6G C2G H1G CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G HN1G HN2G CONECT N3G 2 C2G C4G CONECT C4G 3 N9G C5G N3G CONECT HOP2 1 O2P CONECT HO5C 1 O5B CONECT H51C 1 C5X CONECT H52C 1 C5X CONECT H4B 1 C4X CONECT H3B 1 C3X CONECT H21C 1 C2X CONECT H22C 1 C2X CONECT H1B 1 C1X CONECT H5C 1 CC5 CONECT H6C 1 CC6 CONECT H41C 1 N4C CONECT H42C 1 N4C CONECT H51G 1 C5D CONECT H52G 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3G 1 O3D CONECT H21G 1 C2D CONECT H22G 1 C2D CONECT H1D 1 C1D CONECT H8G 1 C8G CONECT H1G 1 N1G CONECT HN1G 1 N2G CONECT HN2G 1 N2G END HET CGP 63 HETNAM CGP 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE FORMUL CGP C19 H25 N8 O10 P1 RESIDUE CGQ 48 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 3 C3 N8 H71 CONECT N8 2 C7 N12 CONECT C9 3 C1 N10 N11 CONECT N10 3 C9 H101 H102 CONECT N11 3 C9 H111 H112 CONECT N12 3 N8 C13 H121 CONECT C13 3 N12 N15 N19 CONECT N15 3 C13 H151 H152 CONECT N19 3 C13 N20 H191 CONECT N20 2 N19 C21 CONECT C21 3 N20 C22 H211 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 C28 CONECT C27 3 C22 C26 H271 CONECT C28 3 C26 N29 N30 CONECT N29 3 C28 H291 H292 CONECT N30 3 C28 H301 H302 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H121 1 N12 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H191 1 N19 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H271 1 C27 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 END HET CGQ 48 HETSYN CGQ CGP40215A, BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] C HETSYN 2 CGQ ARBONIMIDIC DIHYDRAZIDE HETNAM CGQ 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[A HETNAM 2 CGQ MINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM FORMUL CGQ C17 H22 N9 3+ RESIDUE CGR 59 CONECT O2B 2 PB HO2B CONECT PB 4 O2B O1B O3 O5'R CONECT O1B 1 PB CONECT O3 2 PB PA CONECT PA 4 O3 O2A O1A O5' CONECT O2A 1 PA CONECT O1A 2 PA HO1A CONECT O5'R 2 PB C5'R CONECT C5'R 4 O5'R C4'R H51 H52 CONECT C4'R 4 C5'R O4'R C3'R HC4' CONECT O4'R 2 C4'R C1'R CONECT C1'R 4 O4'R C2'R N7 HC1' CONECT C2'R 4 C1'R O2'R C3'R HC2' CONECT O2'R 2 C2'R HO2 CONECT C3'R 4 C4'R C2'R O3'R HC3' CONECT O3'R 2 C3'R HO3 CONECT N7 3 C1'R C8 C5A CONECT C8 4 N7 N9 H81 H82 CONECT N9 3 C8 C1' C4A CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 PA C5' CONECT C4A 3 N9 C5A N3A CONECT C5A 3 N7 C4A C6A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N2A N1A CONECT N2A 3 C2A H2A1 H2A2 CONECT N1A 3 C2A C6A HN1A CONECT C6A 3 C5A N1A O6A CONECT O6A 1 C6A CONECT HO2B 1 O2B CONECT HO1A 1 O1A CONECT H51 1 C5'R CONECT H52 1 C5'R CONECT HC4' 1 C4'R CONECT HC1' 1 C1'R CONECT HC2' 1 C2'R CONECT HO2 1 O2'R CONECT HC3' 1 C3'R CONECT HO3 1 O3'R CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A1 1 N2A CONECT H2A2 1 N2A CONECT HN1A 1 N1A END HET CGR 59 HETSYN CGR CYCLIC GDP-RIBOSE HETNAM CGR CYCLIC GUANOSINE DIPHOSPHATE-RIBOSE FORMUL CGR C15 H23 N5 O14 P2 RESIDUE CGS 50 CONECT N1 3 CC CA S4 CONECT CC 4 N1 C5 HC1 HC2 CONECT CA 4 N1 C34 CB HA CONECT S4 4 N1 C17 O32 O33 CONECT C5 3 CC CD CY CONECT CD 3 C5 CE HD CONECT CE 3 CD CZ HE CONECT CZ 3 CE N11 HZ CONECT N11 2 CZ CY CONECT CY 3 C5 N11 HY CONECT C17 3 S4 CE2 CE1 CONECT CE2 3 C17 CD2 HE2 CONECT CD2 3 CE2 C20 HD2 CONECT C20 3 CD2 CD1 O27 CONECT CD1 3 C20 CE1 HD1 CONECT CE1 3 C17 CD1 HE1 CONECT O27 2 C20 COM CONECT COM 4 O27 HOM1 HOM2 HOM3 CONECT O32 1 S4 CONECT O33 1 S4 CONECT C34 3 CA N35 O47 CONECT N35 3 C34 O48 H49 CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB HG11 HG12 HG13 CONECT O47 1 C34 CONECT O48 2 N35 H50 CONECT HC1 1 CC CONECT HC2 1 CC CONECT HA 1 CA CONECT HD 1 CD CONECT HE 1 CE CONECT HZ 1 CZ CONECT HY 1 CY CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOM1 1 COM CONECT HOM2 1 COM CONECT HOM3 1 COM CONECT H49 1 N35 CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT H50 1 O48 END HET CGS 50 HETSYN CGS CGS-27023A HETNAM CGS N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)A HETNAM 2 CGS MINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE FORMUL CGS C18 H23 N3 O5 S1 RESIDUE CGT 47 CONECT C1 4 S1 C2 C7 H1 CONECT S1 2 C1 C13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C7 C6 H5 CONECT C7 4 C1 C5 H7C1 H7C2 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT CB 4 CG C13 HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C13 3 S1 CB N17 CONECT N17 2 C13 O18 CONECT O18 2 N17 S19 CONECT S19 4 O18 O20 O21 O22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT O22 2 S19 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H22 1 O22 END HET CGT 47 HETSYN CGT (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCL HETSYN 2 CGT OHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE HETNAM CGT CARBA-GLUCOTROPAEOLIN FORMUL CGT C15 H21 N1 O8 S2 RESIDUE CGU 22 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 3 CG OE11 OE12 CONECT CD2 3 CG OE21 OE22 CONECT OE11 1 CD1 CONECT OE12 2 CD1 HE12 CONECT OE21 1 CD2 CONECT OE22 2 CD2 HE22 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HE12 1 OE12 CONECT HE22 1 OE22 END HET CGU 22 HETNAM CGU GAMMA-CARBOXY-GLUTAMIC ACID FORMUL CGU C6 H9 N1 O6 RESIDUE CH 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CH 36 HETNAM CH N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE FORMUL CH C9 H15 N3 O8 P1 1+ RESIDUE CH1 44 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' H3'2 H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3'2 1 C3' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET CH1 44 HETNAM CH1 3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE FORMUL CH1 C9 H16 N3 O13 P3 RESIDUE CH2 3 CONECT C 2 H1 H2 CONECT H1 1 C CONECT H2 1 C END HET CH2 3 HETNAM CH2 METHYLENE GROUP FORMUL CH2 C1 H2 RESIDUE CH3 5 CONECT C 4 HC1 HC2 HC3 HC4 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HC4 1 C END HET CH3 5 HETNAM CH3 METHYL GROUP FORMUL CH3 C1 H4 RESIDUE CH4 33 CONECT CA 4 CB1 CB2 C HA CONECT CB1 4 CA NG1 HB12 HB13 CONECT NG1 3 CB1 CD1 HG1 CONECT CD1 4 NG1 CE1 HD12 HD13 CONECT CE1 4 CD1 NZ1 HE12 HE13 CONECT NZ1 3 CE1 HZ11 HZ12 CONECT CB2 4 CA NG2 HB22 HB23 CONECT NG2 3 CB2 CD2 HG2 CONECT CD2 4 NG2 CE2 HD22 HD23 CONECT CE2 4 CD2 NZ2 HE22 HE23 CONECT NZ2 3 CE2 HZ21 HZ22 CONECT C 3 CA O H CONECT O 1 C CONECT HA 1 CA CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HG1 1 NG1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HG2 1 NG2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HZ21 1 NZ2 CONECT HZ22 1 NZ2 CONECT H 1 C END HET CH4 33 HETNAM CH4 3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO]METHYL} HETNAM 2 CH4 PROPANAL FORMUL CH4 C8 H20 N4 O1 RESIDUE CH5 37 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2P 1 O2P END HET CH5 37 HETSYN CH5 GLYCERO-3-PHOSPHOCHOLINE HETNAM CH5 2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMET HETNAM 2 CH5 HYLETHANAMINIUM FORMUL CH5 C8 H21 N1 O6 P1 1+ RESIDUE CH6 43 CONECT N1 3 CA1 HN11 HN12 CONECT CE 4 SD HE1A HE2A HE3 CONECT SD 2 CE CG1 CONECT CG1 4 SD CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT OH 2 CZ HOH CONECT CD2 3 CE2 CG2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 OH CE2 CE1 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG2 HD1 CONECT CG2 3 CD2 CD1 CB2 CONECT CB2 3 CG2 CA2 HB2 CONECT CA2 3 N2 CB2 C2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HE3 1 CE CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HOH 1 OH CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HB2 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET CH6 43 HETSYN CH6 CHROMOPHORE (MET-TYR-GLY) HETNAM CH6 {(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-h HETNAM 2 CH6 ydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol HETNAM 3 CH6 -1-yl}acetic acid FORMUL CH6 C16 H19 N3 O4 S1 RESIDUE CH7 41 CONECT NZ 2 CA1 CE CONECT CA1 3 NZ CB C1 CONECT CB 4 CA1 CG HB1 HB2A CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1A HD2A CONECT CE 4 NZ CD HE1A HE2A CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT OH 2 CZ HOH CONECT CD2 3 CE2 CG2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 OH CE2 CE1 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG2 HD1 CONECT CG2 3 CD2 CD1 CB2 CONECT CB2 3 CG2 CA2 HB2 CONECT CA2 3 N2 CB2 C2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HB1 1 CB CONECT HB2A 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HOH 1 OH CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HB2 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET CH7 41 HETSYN CH7 CHROMOPHORE (LYS-TYR-GLY) HETNAM CH7 [(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-2-(3,4,5,6-TETRAHY HETNAM 2 CH7 DROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC AC HETNAM 3 CH7 ID FORMUL CH7 C17 H17 N3 O4 RESIDUE CHA 30 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 4 C3 C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N2 3 C2 HN21 HN22 CONECT O1 2 C1 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O1 END HET CHA 30 HETNAM CHA 1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPANE FORMUL CHA C9 H19 N1 O1 RESIDUE CHB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 CL3 C4 CONECT CL3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET CHB 16 HETNAM CHB 3-CHLORO-4-HYDROXYBENZOIC ACID FORMUL CHB C7 H5 Cl1 O3 RESIDUE CHC 74 CONECT C1 4 C2 C10 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 C10 HC5 CONECT C6 4 C5 C7 C26 HC6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17C CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20C CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 OT1 OT2 CONECT C25 4 C26 H251 H252 H253 CONECT C26 4 C6 C25 H261 H262 CONECT OT1 2 C24 HT1O CONECT OT2 1 C24 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17C 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20C 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HT1O 1 OT1 END HET CHC 74 HETNAM CHC 6-ETHYL-CHENODEOXYCHOLIC ACID FORMUL CHC C26 H44 O4 RESIDUE CHD 69 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT O25 1 C24 CONECT C24 3 C23 O25 O26 CONECT O26 2 C24 H26 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 O26 END HET CHD 69 HETNAM CHD CHOLIC ACID FORMUL CHD C24 H40 O5 RESIDUE CHF 37 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH1 OH2 CM CONECT OH1 2 CH HH1 CONECT OH2 2 CH HH2 CONECT CM 4 CH F1 F2 C CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HXT 1 OXT END HET CHF 37 HETNAM CHF CYCLOHEXYLFLUOROSTATONE FORMUL CHF C11 H19 F2 N1 O4 RESIDUE CHG 26 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C8 N7 H7 CONECT C8 3 C7 O1 O2 CONECT N7 3 C7 HN71 HN72 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HO2 1 O2 END HET CHG 26 HETNAM CHG CYCLOHEXYL-GLYCINE FORMUL CHG C8 H15 N1 O2 RESIDUE CHH 28 CONECT O7 1 C5 CONECT C5 3 O7 C6 C4 CONECT C6 4 C5 H61 H62 H63 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 N1 H21 H22 CONECT N1 4 C2 C9 C10 C8 CONECT C9 4 N1 H91 H92 H93 CONECT C10 4 N1 H101 H102 H103 CONECT C8 4 N1 H81 H82 H83 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CHH 28 HETSYN CHH 4-KETOAMYLTRIMETHYLAMMONIUM HETNAM CHH N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM FORMUL CHH C8 H18 N1 O1 1+ RESIDUE CHI 54 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 C8 HN1 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H61 CONECT C7 3 C5 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C8 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 HN2 CONECT C10 4 N2 C11 C17 H101 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT N3 3 C11 C12 C16 CONECT C12 4 N3 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 O3 C15 H14 CONECT O3 2 C14 HO3 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N3 C15 H161 H162 CONECT C17 4 C10 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 F1 C22 CONECT F1 1 C21 CONECT C22 3 C21 C23 H221 CONECT C23 3 C18 C22 H231 CONECT H21 1 C2 CONECT H31 1 C3 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HO3 1 O3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H231 1 C23 END HET CHI 54 HETNAM CHI 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL HETNAM 2 CHI )-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE FORMUL CHI C23 H23 Cl1 F1 N3 O3 RESIDUE CHK 55 CONECT OX1 1 CX1 CONECT CX1 3 OX1 CX2 NX1 CONECT CX2 4 CX1 CX3 HX21 HX22 CONECT CX3 4 CX2 CX4 CX8 H1 CONECT CX4 4 CX3 CX5 HX41 HX42 CONECT CX5 4 CX4 CX6 HX51 HX52 CONECT CX6 4 CX5 CX7 HX61 HX62 CONECT CX7 4 CX6 CX8 HX71 HX72 CONECT CX8 4 CX3 CX7 HX81 HX82 CONECT NX1 3 CX1 CX9 CXB CONECT CX9 4 NX1 CXA HX91 HX92 CONECT CXA 4 CX9 OX2 HXA1 HXA2 CONECT OX2 2 CXA HX2 CONECT CXB 4 NX1 CXC HXB1 HXB2 CONECT CXC 4 CXB OX3 CXD HXC CONECT OX3 2 CXC HX3 CONECT CXD 4 CXC OX4 CXE HXD CONECT OX4 2 CXD HX4 CONECT CXE 4 CXD OX5 CXF HXE CONECT OX5 2 CXE HX5 CONECT CXF 4 CXE OX6 CXG HXF CONECT OX6 2 CXF HX6 CONECT CXG 4 CXF OX7 HXG1 HXG2 CONECT OX7 2 CXG HX7 CONECT HX21 1 CX2 CONECT HX22 1 CX2 CONECT H1 1 CX3 CONECT HX41 1 CX4 CONECT HX42 1 CX4 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HX61 1 CX6 CONECT HX62 1 CX6 CONECT HX71 1 CX7 CONECT HX72 1 CX7 CONECT HX81 1 CX8 CONECT HX82 1 CX8 CONECT HX91 1 CX9 CONECT HX92 1 CX9 CONECT HXA1 1 CXA CONECT HXA2 1 CXA CONECT HX2 1 OX2 CONECT HXB1 1 CXB CONECT HXB2 1 CXB CONECT HXC 1 CXC CONECT HX3 1 OX3 CONECT HXD 1 CXD CONECT HX4 1 OX4 CONECT HXE 1 CXE CONECT HX5 1 OX5 CONECT HXF 1 CXF CONECT HX6 1 OX6 CONECT HXG1 1 CXG CONECT HXG2 1 CXG CONECT HX7 1 OX7 END HET CHK 55 HETSYN CHK C-HEGA-8, CYCLOHEXYLETHANOYL-N-HYDROXYETHYLGLUCOAMIDE HETNAM CHK 6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-X HETNAM 2 CHK YLO-HEXITOL FORMUL CHK C16 H31 N1 O7 RESIDUE CHL 136 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 3 C2C OMC HMC CONECT OMC 1 CMC CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CHL 136 HETNAM CHL CHLOROPHYLL B FORMUL CHL C55 H70 Mg1 N4 O6 2+ RESIDUE CHM 10 CONECT C1 4 C2 CL1 H11 H12 CONECT C2 3 C1 C3 O CONECT C3 4 C2 CL3 H31 H32 CONECT O 1 C2 CONECT CL1 1 C1 CONECT CL3 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 END HET CHM 10 HETSYN CHM CHLOROMETYL-KETONE HETNAM CHM 1,3-DICHLORO-PROPAN-2-ONE FORMUL CHM C3 H4 Cl2 O1 RESIDUE CHN 25 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C7 C3 H21 CONECT C7 4 C2 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 N2 H51 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C2 C4 H31 H32 CONECT N2 3 C5 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET CHN 25 HETNAM CHN 4-AMINOMETHYL-CYCLOHEXYLAMINE FORMUL CHN C7 H16 N2 RESIDUE CHO 75 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O24 N25 CONECT O24 1 C24 CONECT N25 3 C24 C26 HN CONECT C26 4 N25 C27 H261 H262 CONECT C27 3 C26 OT1 OT2 CONECT OT1 1 C27 CONECT OT2 2 C27 HOT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HOT 1 OT2 END HET CHO 75 HETNAM CHO GLYCOCHENODEOXYCHOLIC ACID FORMUL CHO C26 H43 N1 O5 RESIDUE CHP 21 CONECT N 3 CA H H2 CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 CL3 C4 CONECT CL3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HC2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CHP 21 HETNAM CHP 3-CHLORO-4-HYDROXYPHENYLGLYCINE FORMUL CHP C8 H8 Cl1 N1 O3 RESIDUE CHQ 31 CONECT N 3 CA CP H CONECT CA 4 N C CB HA CONECT C 3 CA O NP CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT ND1 3 CE1 CG HD1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CE1 CD2 CONECT CD2 3 NE2 CG HD2 CONECT CG 3 CB ND1 CD2 CONECT NP 3 C CAP CDP CONECT CAP 4 NP CP CBP HAP CONECT CP 3 N CAP OP CONECT OP 1 CP CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP CDP HGP1 HGP2 CONECT CDP 4 NP CGP HDP1 HDP2 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 ND1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HAP 1 CAP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HDP1 1 CDP CONECT HDP2 1 CDP END HET CHQ 31 HETSYN CHQ (3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,2 HETSYN 2 CHQ -A]PYRAZINE-1,4-DIONE HETNAM CHQ CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR FORMUL CHQ C11 H14 N4 O2 RESIDUE CHR 81 CONECT C1 3 C2 C9 C12 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 4 C3 O2 C5 C33 CONECT O2 2 C4 C5 CONECT C5 4 C4 O2 C6 H5 CONECT C6 2 C5 C7 CONECT C7 2 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 4 C9 O1 C11 H10 CONECT O1 2 C10 C13 CONECT C11 4 C10 O6 C12 H11 CONECT O6 2 C11 C20 CONECT C12 3 C1 C11 H12 CONECT C13 4 O1 O3 C14 H13 CONECT O3 2 C13 C17 CONECT C14 4 C13 N1 C15 H14 CONECT N1 3 C14 C19 HN1 CONECT C19 4 N1 H191 H192 H193 CONECT C15 4 C14 O4 C16 H15 CONECT O4 2 C15 HO4 CONECT C16 4 C15 O5 C17 H16 CONECT O5 2 C16 HO5 CONECT C17 4 O3 C16 C18 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C20 3 O6 O7 C21 CONECT O7 1 C20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 O9 C23 CONECT O9 2 C22 HO9 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C30 CONECT C26 3 C21 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 O8 C29 CONECT O8 2 C28 C31 CONECT C31 4 O8 H311 H312 H313 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 C32 CONECT C32 4 C30 H321 H322 H323 CONECT C33 4 C4 O10 C35 H33 CONECT O10 2 C33 C34 CONECT C34 3 O10 O11 O12 CONECT O11 1 C34 CONECT O12 2 C34 C35 CONECT C35 4 C33 O12 H351 H352 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN1 1 N1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT H16 1 C16 CONECT HO5 1 O5 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO9 1 O9 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 END HET CHR 81 HETSYN CHR NCS-CHROMOPHORE HETNAM CHR NEOCARZINOSTATIN-CHROMOPHORE FORMUL CHR C35 H33 N1 O12 RESIDUE CHS 36 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH C HM1 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET CHS 36 HETNAM CHS 4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTANOIC ACID FORMUL CHS C11 H21 N1 O3 RESIDUE CHT 21 CONECT C4 4 C5 O6 HC41 HC42 CONECT C5 4 C4 N1 HC51 HC52 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 H81 H82 H83 CONECT O6 2 C4 HO6 CONECT N1 4 C5 C6 C7 C8 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO6 1 O6 END HET CHT 21 HETNAM CHT CHOLINE ION FORMUL CHT C5 H14 N1 O1 1+ RESIDUE CHX 18 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET CHX 18 HETNAM CHX CYCLOHEXANE FORMUL CHX C6 H12 RESIDUE CHY 85 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 N1 H8 CONECT C9 3 C8 O6 H9 CONECT C10 3 C11 N1 O1 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C17 N2 O2 CONECT C17 4 C16 C18 N6 H17 CONECT C18 4 C17 C19 N3 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT C21 3 N3 N4 N5 CONECT C22 3 N6 N7 O3 CONECT C23 4 C24 C25 N7 H23 CONECT C24 3 C23 O4 O5 CONECT C25 4 C23 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT N1 3 C8 C10 HN1 CONECT N2 3 C11 C16 HN2 CONECT N3 3 C18 C21 HN3 CONECT N4 3 C21 HN41 HN42 CONECT N5 2 C20 C21 CONECT N6 3 C17 C22 HN6 CONECT N7 3 C22 C23 HN7 CONECT O1 1 C10 CONECT O2 1 C16 CONECT O3 1 C22 CONECT O4 2 C24 HO4 CONECT O5 1 C24 CONECT O6 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HO4 1 O4 END HET CHY 85 HETNAM CHY CHYMOSTATIN FORMUL CHY C31 H41 N7 O6 RESIDUE CI2 55 CONECT C1 4 C2 H24 H25 H26 CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 C22 H27 CONECT C5 4 C4 C6 H28 H29 CONECT C6 4 C5 C7 H30 H31 CONECT C7 4 C6 C8 C22 H32 CONECT C8 4 C7 C9 C19 H33 CONECT C9 4 C8 C10 H34 H35 CONECT C10 4 C9 C11 H36 H37 CONECT C11 4 C10 C12 C17 H38 CONECT C12 4 C11 C13 H39 H40 CONECT C13 3 C12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H41 H42 CONECT C16 4 C15 C17 H43 H44 CONECT C17 4 C11 C16 C18 C19 CONECT C18 4 C17 H45 H46 H47 CONECT C19 4 C8 C17 C20 H48 CONECT C20 4 C19 C21 H49 H50 CONECT C21 4 C20 C22 H51 H52 CONECT C22 4 C4 C7 C21 C23 CONECT C23 4 C22 H53 H54 H55 CONECT H24 1 C1 CONECT H25 1 C1 CONECT H26 1 C1 CONECT H27 1 C4 CONECT H28 1 C5 CONECT H29 1 C5 CONECT H30 1 C6 CONECT H31 1 C6 CONECT H32 1 C7 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H35 1 C9 CONECT H36 1 C10 CONECT H37 1 C10 CONECT H38 1 C11 CONECT H39 1 C12 CONECT H40 1 C12 CONECT H41 1 C15 CONECT H42 1 C15 CONECT H43 1 C16 CONECT H44 1 C16 CONECT H45 1 C18 CONECT H46 1 C18 CONECT H47 1 C18 CONECT H48 1 C19 CONECT H49 1 C20 CONECT H50 1 C20 CONECT H51 1 C21 CONECT H52 1 C21 CONECT H53 1 C23 CONECT H54 1 C23 CONECT H55 1 C23 END HET CI2 55 HETNAM CI2 (5BETA)-PREGNANE-3,20-DIONE FORMUL CI2 C21 H32 O2 RESIDUE CIA 48 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C7 C5 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 C13 CONECT N9 3 C8 C5 HN9 CONECT C5 3 C6 N9 C4 CONECT C4 3 C3 C5 H4 CONECT C13 4 C8 N12 C22 H13 CONECT N12 3 C13 C17 C11 CONECT C17 3 N12 O20 C16 CONECT O20 1 C17 CONECT C16 4 C17 N15 H161 H162 CONECT N15 3 C16 C31 C18 CONECT C31 3 N15 O32 C11 CONECT O32 1 C31 CONECT C11 4 N12 C31 C10 H11 CONECT C10 4 C7 C11 H101 H102 CONECT C18 4 N15 H181 H182 H183 CONECT C22 3 C13 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 O30 C24 CONECT O30 2 C25 C29 CONECT C29 4 O30 O28 H291 H292 CONECT O28 2 C29 C24 CONECT C24 3 C25 O28 C23 CONECT C23 3 C22 C24 H23 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN9 1 N9 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H23 1 C23 END HET CIA 48 HETSYN CIA TADALAFIL, CIALIS HETNAM CIA 6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYD HETNAM 2 CIA RO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE FORMUL CIA C22 H19 N3 O4 RESIDUE CIB 64 CONECT N1 3 CA1 C10 HN1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 CD2 HG1 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT C10 3 N1 C25 O28 CONECT C25 4 C10 H251 H252 H253 CONECT O28 1 C10 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O3 H3 CONECT O3 1 C3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 C19 HG31 HG32 CONECT CE3 4 C19 HE31 HE32 HE33 CONECT C19 4 CG3 CE3 H191 H192 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT H3 1 C3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HE33 1 CE3 CONECT H191 1 C19 CONECT H192 1 C19 END HET CIB 64 HETSYN CIB CALPAIN IHIBITOR I HETNAM CIB 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENT HETNAM 2 CIB YLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE FORMUL CIB C20 H37 N3 O4 RESIDUE CIC 103 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1P CONECT C1P 4 S1P C1 H11 H12 CONECT C1 4 C1P C2 H111 H123 CONECT C2 4 C1 O2 C3 C4 CONECT O2 2 C2 HO2 CONECT C3 3 C2 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO32 CONECT C4 4 C2 C5 H41 H42 CONECT C5 3 C4 O51 O52 CONECT O51 1 C5 CONECT O52 2 C5 HO52 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1P CONECT H12 1 C1P CONECT H111 1 C1 CONECT H123 1 C1 CONECT HO2 1 O2 CONECT HO32 1 O32 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO52 1 O52 END HET CIC 103 HETNAM CIC CITRYL-THIOETHER-COENZYME *A FORMUL CIC C27 H44 N7 O21 P3 S1 RESIDUE CID 39 CONECT C20 3 C18 C21 C22 CONECT C18 4 C20 O16 H181 H182 CONECT O16 2 C18 N11 CONECT N11 2 O16 C10 CONECT C10 3 N11 C2 H10 CONECT C21 3 C20 C23 H21 CONECT C23 3 C21 CL26 C25 CONECT CL26 1 C23 CONECT C25 3 C23 CL27 C24 CONECT CL27 1 C25 CONECT C24 3 C25 C22 H24 CONECT C22 3 C20 C24 H22 CONECT N5 3 C9 C2 C11 CONECT C9 3 N5 N4 S14 CONECT N4 2 C9 C1 CONECT C1 3 N4 C2 C3 CONECT C2 3 C10 N5 C1 CONECT C3 3 C1 C8 C7 CONECT C8 3 C3 C13 H8 CONECT C13 3 C8 C17 H13 CONECT C17 3 C13 CL19 C12 CONECT CL19 1 C17 CONECT C12 3 C17 C7 H12 CONECT C7 3 C3 C12 H7 CONECT C11 3 N5 C15 H11 CONECT S14 2 C9 C15 CONECT C15 3 C11 S14 H15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H10 1 C10 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 END HET CID 39 HETNAM CID 6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALD HETNAM 2 CID EHYDE O-(3,4-DICHLOROBENZYL)OXIME FORMUL CID C19 H12 Cl3 N3 O1 S1 RESIDUE CIE 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 S11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 O8 CONECT O7 1 C7 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT S11 4 C2 OBA OBB N12 CONECT OBA 1 S11 CONECT OBB 1 S11 CONECT N12 3 S11 C13 H12 CONECT C13 3 N12 O13 N14 CONECT O13 1 C13 CONECT N14 3 C13 C2' H14 CONECT N1' 2 C2' C6' CONECT C2' 3 N14 N1' N3' CONECT N3' 2 C2' C4' CONECT C4' 3 N3' CL4' C5' CONECT CL4' 1 C4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 N1' C5' O7' CONECT O7' 2 C6' C8' CONECT C8' 4 O7' H8'1 H8'2 H8'3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 N12 CONECT H14 1 N14 CONECT H5' 1 C5' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET CIE 42 HETSYN CIE CHLORIMURON ETHYL HETNAM CIE 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL] HETNAM 2 CIE AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER FORMUL CIE C15 H15 Cl1 N4 O6 S1 RESIDUE CIG 12 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 C03 N08 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 H05 CONECT C06 3 C05 CL07 N08 CONECT CL07 1 C06 CONECT N08 2 C02 C06 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H03 1 C03 CONECT H05 1 C05 END HET CIG 12 HETNAM CIG 2-AMINO-6-CHLOROPYRAZINE FORMUL CIG C4 H4 Cl1 N3 RESIDUE CIL 50 CONECT C1 4 C2 C3 H11 H12A CONECT C2 4 C1 C3 C6 H2 CONECT C3 4 C1 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT C6 3 C2 N7 O10 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 C14 H9 CONECT O10 1 C6 CONECT C11 3 C8 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT C14 4 C9 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 S H171 H172 CONECT C18 4 C19 S H181 H182 CONECT C19 4 C18 C20 N21 H19 CONECT C20 3 C19 O22 O23 CONECT O22 2 C20 H22 CONECT O23 1 C20 CONECT N21 3 C19 H211 H122 CONECT S 2 C17 C18 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H7 1 N7 CONECT H9 1 C9 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H22 1 O22 CONECT H211 1 N21 CONECT H122 1 N21 END HET CIL 50 HETNAM CIL CILASTATIN FORMUL CIL C16 H26 N2 O5 S1 RESIDUE CIN 22 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C1 C2' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' O1' O2' CONECT C4' 3 C4 O3' O4' CONECT O1' 1 C3' CONECT O2' 2 C3' HO2 CONECT O3' 1 C4' CONECT O4' 2 C4' HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT HO4 1 O4' END HET CIN 22 HETNAM CIN 4-CARBOXYCINNAMIC ACID FORMUL CIN C10 H8 O4 RESIDUE CIO 50 CONECT O25 2 C23 H25 CONECT C23 3 O25 O24 C4 CONECT O24 1 C23 CONECT C4 4 C23 C5 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C2 C21 C7 CONECT C21 2 C1 N22 CONECT N22 1 C21 CONECT C7 3 C1 C8 C20 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C13 3 C10 C20 O14 CONECT C20 3 C7 C13 H20 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C19 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT H25 1 O25 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H20 1 C20 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET CIO 50 HETSYN CIO CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLO HETSYN 2 CIO HEXANECARBOXYLIC ACID HETNAM CIO CILOMILAST FORMUL CIO C20 H25 N1 O4 RESIDUE CIP 28 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 C7 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT C7 4 C2 P H71 H72 CONECT O1 2 C1 P CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT P 4 C7 O1 O1P O2P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HOP2 1 O2P END HET CIP 28 HETNAM CIP INOSITOL-2-METHYLENE-1,2-CYCLIC-MONOPHOSPHATE FORMUL CIP C7 H13 O7 P1 RESIDUE CIR 25 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 HN81 HN82 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET CIR 25 HETNAM CIR CITRULLINE FORMUL CIR C6 H13 N3 O3 RESIDUE CIS 152 CONECT C17 4 C16 H171 H172 H173 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 4 C3 O1 C1 H2 CONECT O1 2 C2 HO1 CONECT C1 4 C2 C N H1 CONECT C 4 C1 O H1A H2A CONECT O 2 C C43 CONECT C43 4 O C44 O6 H43 CONECT C44 4 C43 O3 C45 H44 CONECT O3 2 C44 HO3 CONECT O6 2 C43 C47 CONECT C47 4 O6 C48 C46 H47 CONECT C48 4 C47 O7 H481 H482 CONECT O7 2 C48 HO7 CONECT C46 4 C47 O5 C45 H46 CONECT O5 2 C46 HO5 CONECT C45 4 C44 C46 O4 H45 CONECT O4 2 C45 S CONECT S 4 O4 O10 O9 O8 CONECT O10 2 S H10 CONECT O9 1 S CONECT O8 1 S CONECT N 3 C1 C18 HN CONECT C18 3 N O2 C19 CONECT O2 1 C18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 H411 H412 H413 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H1A 1 C CONECT H2A 1 C CONECT H43 1 C43 CONECT H44 1 C44 CONECT HO3 1 O3 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HO7 1 O7 CONECT H46 1 C46 CONECT HO5 1 O5 CONECT H45 1 C45 CONECT H10 1 O10 CONECT HN 1 N CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET CIS 152 HETSYN CIS (2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-GALACTOPYRA HETSYN 2 CIS NOSYL]-2-AMINO-OCTADECENE-3-OL; CIS-TETRACOSENOYL SULFA HETSYN 3 CIS TIDE HETNAM CIS (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GAL HETNAM 2 CIS ACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-EN HETNAM 3 CIS AMIDE FORMUL CIS C48 H91 N1 O11 S1 RESIDUE CIT 21 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HO7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO7 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET CIT 21 HETNAM CIT CITRIC ACID FORMUL CIT C6 H8 O7 RESIDUE CIU 34 CONECT C1 4 C2 C6 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 N1 HC31 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C1 C5 HC61 HC62 CONECT N1 3 C3 C7 HN1 CONECT C7 3 N1 O2 N2 CONECT O2 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 C9 C13 CONECT I4 1 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 I4 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 END HET CIU 34 HETNAM CIU N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA FORMUL CIU C13 H17 I1 N2 O1 RESIDUE CK1 19 CONECT CL7A 1 C3A CONECT C3A 3 CL7A C4A S2A CONECT C4A 3 C3A C5A H4A CONECT S2A 2 C3A C1A CONECT C1A 3 S2A CL6A C5A CONECT CL6A 1 C1A CONECT C5A 3 C4A C1A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 HN71 HN72 CONECT H4A 1 C4A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET CK1 19 HETSYN CK1 4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE HETNAM CK1 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE FORMUL CK1 C8 H5 Cl2 N3 S1 RESIDUE CK2 24 CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT C3A 3 C7A S4A N2A CONECT S4A 2 C3A C5A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C6A C5A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT C5A 3 S4A C1A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 HN71 HN72 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET CK2 24 HETSYN CK2 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE HETNAM CK2 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE FORMUL CK2 C9 H10 N4 S1 RESIDUE CK3 28 CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT C3A 3 C7A S4A N2A CONECT S4A 2 C3A C5A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C6A C5A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT C5A 3 S4A C1A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 O10 CONECT O10 2 N9 H10 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H10 1 O10 END HET CK3 28 HETNAM CK3 N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'- HETNAM 2 CK3 HYDROXYIMIDOFORMAMIDE FORMUL CK3 C10 H11 N5 O1 S1 RESIDUE CK4 37 CONECT F8B 1 C7B CONECT C7B 4 F8B F1B F9B C4B CONECT F1B 1 C7B CONECT F9B 1 C7B CONECT C4B 3 C7B C5B C3B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C5B C1B H6B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 C6B C2B N7 CONECT N7 3 C1B C2 HN7 CONECT C2 3 N7 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 C5A CONECT C5A 3 C4 S4A C1A CONECT S4A 2 C5A C3A CONECT C1A 3 C5A C6A N2A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT N2A 2 C1A C3A CONECT C3A 3 S4A N2A C7A CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A END HET CK4 37 HETSYN CK4 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLU HETSYN 2 CK4 OROMETHYL-PHENYL)-AMINE HETNAM CK4 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL HETNAM 2 CK4 )PHENYL]PYRIMIDIN-2-AMINE FORMUL CK4 C16 H13 F3 N4 S1 RESIDUE CK5 35 CONECT O7B 2 C3B H7B CONECT C3B 3 O7B C2B C4B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 C2B C6B N7 CONECT C6B 3 C1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C3B C5B H4B CONECT N7 3 C1B C2 HN7 CONECT C2 3 N7 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C5A CONECT C5 3 C6 C4 H5 CONECT C5A 3 C4 C1A S4A CONECT C1A 3 C5A C6A N2A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT S4A 2 C5A C3A CONECT C3A 3 S4A N2A C7A CONECT N2A 2 C1A C3A CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT H7B 1 O7B CONECT H2B 1 C2B CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A END HET CK5 35 HETNAM CK5 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-P HETNAM 2 CK5 HENOL FORMUL CK5 C15 H14 N4 O1 S1 RESIDUE CK6 37 CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT C1A 3 C6A N2A C5A CONECT N2A 2 C1A C3A CONECT C3A 3 N2A N7A S4A CONECT N7A 3 C3A C8A H7A CONECT C8A 4 N7A H8A1 H8A2 H8A3 CONECT C5A 3 C1A S4A C4 CONECT S4A 2 C3A C5A CONECT C4 3 C5A C5 N3 CONECT C5 3 C4 C6 H5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N7 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 H6 CONECT N7 3 C2 C1B HN7 CONECT C1B 3 N7 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C6B 3 C1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C3B C5B O7B CONECT O7B 2 C4B H7B CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A 1 N7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H7B 1 O7B END HET CK6 37 HETNAM CK6 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2- HETNAM 2 CK6 YLAMINO]-PHENOL FORMUL CK6 C15 H15 N5 O1 S1 RESIDUE CK7 35 CONECT N7A 3 C3A H7A1 H7A2 CONECT C3A 3 N7A N2A S4A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C6A C5A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT S4A 2 C3A C5A CONECT C5A 3 C1A S4A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 C1B HN7 CONECT C1B 3 N7 C6B C2B CONECT C6B 3 C1B C5B H6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B N7B C4B CONECT N7B 3 C3B O8B O9B CONECT O8B 1 N7B CONECT O9B 1 N7B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C6B C4B H5B CONECT H7A1 1 N7A CONECT H7A2 1 N7A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H6B 1 C6B CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B END HET CK7 35 HETNAM CK7 [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-N HETNAM 2 CK7 ITRO-PHENYL)-AMINE FORMUL CK7 C14 H12 N6 O2 S1 RESIDUE CK8 42 CONECT C6 3 N1 C5 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C5A CONECT C5 3 C6 C4 H5 CONECT C5A 3 C4 C1A S4A CONECT C1A 3 C5A N2A C6A CONECT N2A 2 C1A C3A CONECT C3A 3 N2A S4A C7A CONECT S4A 2 C5A C3A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT N7 3 C2 C1B HN7 CONECT C1B 3 N7 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B N7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N7B 3 C4B C8B C9B CONECT C8B 4 N7B H8B1 H8B2 H8B3 CONECT C9B 4 N7B H9B1 H9B2 H9B3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HN7 1 N7 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H9B3 1 C9B END HET CK8 42 HETNAM CK8 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'- HETNAM 2 CK8 DIMETHYL-BENZENE-1,4-DIAMINE FORMUL CK8 C17 H19 N5 S1 RESIDUE CK9 53 CONECT O27 2 C24 H27 CONECT C24 3 O27 C23 C19 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C24 C20 C18 CONECT C18 4 C19 N17 H181 H182 CONECT N17 3 C18 C4 H17 CONECT C4 3 N17 C5 N1 CONECT C5 3 C4 N9 C6 CONECT N9 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C6 3 C5 N7 N3 CONECT N7 3 C8 C6 C10 CONECT C10 4 N7 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT N3 2 C6 C2 CONECT C2 3 N3 N1 N13 CONECT N1 2 C4 C2 CONECT N13 3 C2 C14 H13 CONECT C14 4 N13 C25 C15 H14 CONECT C25 4 C14 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 H16 CONECT H27 1 O27 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H17 1 N17 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 O16 END HET CK9 53 HETSYN CK9 OLOMOUCINE II HETNAM CK9 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPY HETNAM 2 CK9 L-9H-PURIN-6-YL)AMINO]METHYL}PHENOL FORMUL CK9 C19 H26 N6 O2 RESIDUE CKE 65 CONECT C11 3 C12 C07 N08 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N19 CONECT C20 4 C21 N19 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT C24 4 N19 C23 H241 H242 CONECT C27 4 C25 C29 H271 H272 CONECT C30 4 C28 C29 H301 H302 CONECT C31 4 N22 H311 H312 H313 CONECT N01 2 C02 C06 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 N05 N08 CONECT N05 2 C04 C06 CONECT C06 3 N01 N05 C09 CONECT C07 3 C11 C03 H07 CONECT N08 3 C11 C04 C25 CONECT N10 3 C09 H101 H102 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N19 3 C16 C20 C24 CONECT N22 3 C21 C31 C23 CONECT C23 4 C24 N22 H231 H232 CONECT C25 4 C27 N08 C26 H25 CONECT C26 4 C25 C28 H261 H262 CONECT C28 4 C30 C26 H281 H282 CONECT C29 4 C27 C30 H291 H292 CONECT C09 4 C06 N10 H091 H092 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H02 1 C02 CONECT H07 1 C07 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H091 1 C09 CONECT H092 1 C09 END HET CKE 65 HETNAM CKE 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H HETNAM 2 CKE -pyrrolo[2,3-d]pyrimidin-2-yl}methanamine FORMUL CKE C25 H34 N6 RESIDUE CKI 30 CONECT C1 3 N2 C9 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 CL5 C6 C10 CONECT CL5 1 C5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 S CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT S 4 C8 O1S O2S N1' CONECT O1S 1 S CONECT O2S 1 S CONECT N1' 3 S C1' HN1 CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' N2' H2'1 H2'2 CONECT N2' 3 C2' HN21 HN22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN21 1 N2' CONECT HN22 1 N2' END HET CKI 30 HETNAM CKI N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE FORMUL CKI C11 H12 Cl1 N3 O2 S1 RESIDUE CKP 28 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O1 CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O1 2 P C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 O5 H2 CONECT O2 2 C5 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O2 C4 O5 C6 CONECT O5 2 C2 C5 CONECT C6 3 C5 O6B O6A CONECT O6B 2 C6 H6B CONECT O6A 1 C6 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6B 1 O6B END HET CKP 28 HETSYN CKP 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM HETNAM CKP (2R,3R,4S,5R)-2,3,4-TRIHYDROXY-5-[(PHOSPHONATOOXY)METHY HETNAM 2 CKP L]TETRAHYDROFURAN-2-CARBOXYLIC ACID FORMUL CKP C6 H11 O10 P1 RESIDUE CL 1 END HET CL 1 HETNAM CL CHLORIDE ION FORMUL CL Cl1 1- RESIDUE CL1 137 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CL1 137 HETNAM CL1 ALPHA CHLOROPHYLL A FORMUL CL1 C55 H72 Mg1 N4 O5 2+ RESIDUE CL2 137 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CL2 137 HETNAM CL2 BETA CHLOROPHYLL A FORMUL CL2 C55 H72 Mg1 N4 O5 2+ RESIDUE CL3 43 CONECT O32 1 C27 CONECT N1 2 N2 C6 CONECT N2 3 N1 C3 C7 CONECT C3 3 N2 C4 N9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C10 CONECT C7 3 N2 N8 C11 CONECT N8 2 C7 N9 CONECT N9 2 C3 N8 CONECT C10 3 C6 C17 C21 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N22 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C10 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C10 C20 H21 CONECT N22 3 C13 C23 C27 CONECT C23 4 N22 H231 H232 H233 CONECT C27 3 O32 N22 C28 CONECT C28 4 C27 H281 H282 H283 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET CL3 43 HETNAM CL3 N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN- HETNAM 2 CL3 3-YL)PHENYL]ACETAMIDE FORMUL CL3 C20 H17 N5 O1 RESIDUE CL4 53 CONECT C1 3 C2 C4 HC1 CONECT C2 4 C1 N3 HC21 HC22 CONECT N3 3 C2 C30 HN3 CONECT C4 3 C1 C5 HC4 CONECT C5 4 C4 O6 C7 HC5 CONECT O6 2 C5 C11 CONECT C7 4 C5 O8 C9 HC7 CONECT O8 2 C7 HO8 CONECT C9 4 C7 O10 C11 HC9 CONECT O10 2 C9 H10 CONECT C11 4 O6 C9 N12 H11 CONECT N12 3 C11 C13 C21 CONECT C13 3 N12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C21 CONECT C16 3 C15 N17 N18 CONECT N17 3 C16 H171 H172 CONECT N18 2 C16 C19 CONECT C19 3 N18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N12 C15 N20 CONECT C22 3 C23 C27 O29 CONECT C23 3 C22 C24 O28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N32 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 C30 CONECT O28 2 C23 H28 CONECT O29 2 C22 H29 CONECT C30 3 N3 C27 O31 CONECT O31 1 C30 CONECT N32 3 C25 O33 O34 CONECT O33 1 N32 CONECT O34 1 N32 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HN3 1 N3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT HO8 1 O8 CONECT HC9 1 C9 CONECT H10 1 O10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 O28 CONECT H29 1 O29 END HET CL4 53 HETNAM CL4 N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-F HETNAM 2 CL4 URAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE FORMUL CL4 C19 H19 N7 O8 RESIDUE CLA 137 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CLA 137 HETNAM CLA CHLOROPHYLL A FORMUL CLA C55 H72 Mg1 N4 O5 2+ RESIDUE CLB 42 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB3 HB2 HB3 CONECT OB3 2 CB B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N9 3 C8 C10 HN9 CONECT C8 4 N9 C7 B H8 CONECT C7 4 C8 C1 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 CL4 CONECT CL4 1 C4 CONECT OB1 2 B HOB1 CONECT OB2 2 B HOB2 CONECT B 4 OB3 C8 OB1 OB2 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HOB1 1 OB1 CONECT HOB2 1 OB2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET CLB 42 HETNAM CLB D-PARA-CHLOROPHENYL-1-ACETAMIDOBORONIC ACID ALANINE FORMUL CLB C13 H19 B1 Cl1 N2 O6 1- RESIDUE CLC 32 CONECT O1 1 C11 CONECT O2 2 C21 HA CONECT N2 3 C11 C22 H2 CONECT O4 2 C50 H4 CONECT C11 3 O1 N2 C12 CONECT C12 4 C11 H121 H122 H123 CONECT C21 4 O2 C22 H211 H212 CONECT C50 4 O4 C22 C1 H50 CONECT C22 4 N2 C21 C50 H22 CONECT C1 3 C50 C2 C6 CONECT C2 3 C1 C3 HB CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N4 3 C4 O5 O6 CONECT O5 1 N4 CONECT O6 1 N4 CONECT HA 1 O2 CONECT H2 1 N2 CONECT H4 1 O4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H50 1 C50 CONECT H22 1 C22 CONECT HB 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET CLC 32 HETNAM CLC N-ACETYL-P-NITROPHENYLSERINOL FORMUL CLC C11 H14 N2 O5 RESIDUE CLD 42 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB3 HB2 HB3 CONECT OB3 2 CB B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N9 3 C8 C10 HN9 CONECT C8 4 N9 C7 B H8 CONECT C7 4 C8 C1 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 CL4 CONECT CL4 1 C4 CONECT OB1 2 B HOB1 CONECT OB2 2 B HOB2 CONECT B 4 OB3 C8 OB1 OB2 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HOB1 1 OB1 CONECT HOB2 1 OB2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET CLD 42 HETNAM CLD D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORONIC ACID ALANINE FORMUL CLD C13 H19 B1 Cl1 N2 O6 1- RESIDUE CLE 23 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C HN21 HN22 CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET CLE 23 HETNAM CLE LEUCINE AMIDE FORMUL CLE C6 H14 N2 O1 RESIDUE CLF 15 CONECT S2A 3 FE1 FE2 FE3 CONECT S4A 3 FE2 FE3 FE4 CONECT S3A 3 FE1 FE3 FE4 CONECT S2B 3 FE5 FE6 FE7 CONECT S3B 3 FE6 FE7 FE8 CONECT S4B 3 FE5 FE7 FE8 END HET CLF 15 HETNAM CLF FE(8)-S(7) CLUSTER FORMUL CLF Fe8 S7 RESIDUE CLG 39 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH HZ CONECT CH 3 NZ OI CI CONECT OI 1 CH CONECT CI 4 CH NJ HI1 HI2 CONECT NJ 3 CI CK HNJ CONECT CK 3 NJ OL CL CONECT OL 1 CK CONECT C 3 CA O OXT CONECT O 1 C CONECT CL 4 CK OM HL1 HL2 CONECT OM 2 CL NM CONECT NM 3 OM HNM1 HNM2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HI1 1 CI CONECT HI2 1 CI CONECT HNJ 1 NJ CONECT HL1 1 CL CONECT HL2 1 CL CONECT HNM1 1 NM CONECT HNM2 1 NM CONECT HXT 1 OXT END HET CLG 39 HETNAM CLG 2-AMINO-6-[2-(2-AMINOOXY-ACETYLAMINO)-ACETYLAMINO]-HEXA HETNAM 2 CLG NOIC ACID FORMUL CLG C10 H20 N4 O5 RESIDUE CLH 35 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH HZ CONECT CH 3 NZ OI CI CONECT OI 1 CH CONECT CI 4 CH NJ HI1 HI2 CONECT NJ 3 CI CK HNJ CONECT CK 3 NJ OL CL CONECT OL 1 CK CONECT C 3 CA O OXT CONECT O 1 C CONECT CL 3 CK OM HL CONECT OM 1 CL CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HI1 1 CI CONECT HI2 1 CI CONECT HNJ 1 NJ CONECT HL 1 CL CONECT HXT 1 OXT END HET CLH 35 HETNAM CLH 2-AMINO-6-[2-(2-OXO-ACETYLAMINO)-ACETYLAMINO]-HEXANOIC HETNAM 2 CLH ACID FORMUL CLH C10 H17 N3 O5 RESIDUE CLI 28 CONECT O19 2 C16 H19 CONECT C16 3 O19 O18 C12 CONECT O18 1 C16 CONECT C12 4 C16 C6 H121 H122 CONECT C6 4 C12 C2 H61 H62 CONECT C2 3 C6 C1 C5 CONECT C1 3 C2 C3 C4 CONECT C5 3 C2 C11 N7 CONECT C11 3 C5 O14 O15 CONECT O14 2 C11 H14 CONECT O15 1 C11 CONECT N7 3 C5 C3 HN7 CONECT C3 3 C1 N7 C8 CONECT C8 3 C3 C13 HC8 CONECT C13 3 C8 CL17 C9 CONECT CL17 1 C13 CONECT C9 3 C13 C4 HC9 CONECT C4 3 C1 C9 CL10 CONECT CL10 1 C4 CONECT H19 1 O19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H14 1 O14 CONECT HN7 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 END HET CLI 28 HETSYN CLI MDL-29951 HETNAM CLI 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC HETNAM 2 CLI ACID FORMUL CLI C12 H9 Cl2 N1 O4 RESIDUE CLK 32 CONECT C1 4 CL1A CL1B C2 H1 CONECT CL1A 1 C1 CONECT CL1B 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H4C1 H4C2 CONECT O4 2 C4 H4 CONECT C5 4 C3 O5 C6 H5 CONECT O5 2 C5 HA CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 H9N1 H9N2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT H1 1 C1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4 1 O4 CONECT H5 1 C5 CONECT HA 1 O5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9N1 1 N9 CONECT H9N2 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 END HET CLK 32 HETNAM CLK ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL FORMUL CLK C11 H14 Cl2 N2 O3 RESIDUE CLL 123 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 3 C29 O1 O2 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT O1 1 C28 CONECT O2 2 C3 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET CLL 123 HETNAM CLL CHOLESTERYL LINOLEATE FORMUL CLL C45 H76 O2 RESIDUE CLM 32 CONECT C1 4 CL1 CL2 C2 H1 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 HO4 CONECT C5 4 C3 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 O9A O9B CONECT O9A 1 N9 CONECT O9B 1 N9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 END HET CLM 32 HETNAM CLM CHLORAMPHENICOL FORMUL CLM C11 H12 Cl2 N2 O5 RESIDUE CLN 76 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 4 C1C C3C CMC S CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC S HBC CONECT S 2 C2C CBC CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H3C 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET CLN 76 HETNAM CLN SULFUR SUBSTITUTED PROTOPORPHYRIN IX FORMUL CLN C34 H32 Fe1 N4 O4 S1 RESIDUE CLO 1 END HET CLO 1 HETNAM CLO CHLORO GROUP FORMUL CLO Cl1 RESIDUE CLP 16 CONECT FE1 3 S1A S2A S3A CONECT FE2 3 S1A S2A S4A CONECT FE3 3 S2A S4A S3A CONECT FE4 3 S1A S4A S3A CONECT S1A 4 FE1 FE2 FE4 S1B CONECT S2A 3 FE1 FE2 FE3 CONECT S4A 3 FE2 FE3 FE4 CONECT S3A 3 FE1 FE3 FE4 CONECT FE5 3 S1B S2B S4B CONECT FE6 3 S1B S2B S3B CONECT FE7 3 S2B S3B S4B CONECT FE8 3 S1B S3B S4B CONECT S1B 4 S1A FE5 FE6 FE8 CONECT S2B 3 FE5 FE6 FE7 CONECT S3B 3 FE6 FE7 FE8 CONECT S4B 3 FE5 FE7 FE8 END HET CLP 16 HETNAM CLP FE-S CLUSTER FORMUL CLP Fe8 S8 RESIDUE CLQ 48 CONECT CL 1 C7 CONECT N1 2 C1 C9 CONECT C1 3 N1 C2 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 CL C6 C8 CONECT C8 3 C7 C9 H81 CONECT C9 3 N1 C4 C8 CONECT N2 3 C3 C10 HN21 CONECT C10 4 N2 C11 C18 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 C16 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 N3 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C10 H181 H182 H183 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H81 1 C8 CONECT HN21 1 N2 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET CLQ 48 HETSYN CLQ CHLOROQUINE HETNAM CLQ N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-D HETNAM 2 CLQ IAMINE FORMUL CLQ C18 H26 Cl1 N3 RESIDUE CLR 74 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C3 H1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H1 1 O1 END HET CLR 74 HETNAM CLR CHOLESTEROL FORMUL CLR C27 H46 O1 RESIDUE CLS 42 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 O20 H3'1 H3'2 CONECT O20 2 C3' C21 CONECT C21 3 O20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 H231 H232 H233 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' HO4 CONECT O4B 1 C4' CONECT N5 3 C4 C6 C8 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO4 1 O4A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET CLS 42 HETSYN CLS 3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5 HETSYN 2 CLS -THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID HETNAM CLS CEPHALOTHIN FORMUL CLS C16 H16 N2 O6 S2 RESIDUE CLT 24 CONECT CA 4 CB1 CB2 HA1 HA2 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH CONECT CB2 3 CA OG1 OG2 CONECT OG1 1 CB2 CONECT OG2 2 CB2 HO2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH 1 CH CONECT HO2 1 OG2 END HET CLT 24 HETSYN CLT GAMMA-PHENYL-BUTYRIC ACID HETNAM CLT 4-PHENYL-BUTANOIC ACID FORMUL CLT C10 H12 O2 RESIDUE CLV 24 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 4 CA1 N2 N3 H1 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 HA2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT H1 1 C1 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET CLV 24 HETSYN CLV CHROMOPHORE (ALA-PHE-GLY) HETNAM CLV {(2S)-2-[(1S)-1-AMINOETHYL]-5-OXO-2,5-DIHYDRO-1H-IMIDAZ HETNAM 2 CLV OL-1-YL}ACETIC ACID FORMUL CLV C7 H11 N3 O3 RESIDUE CLW 15 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 CL1 CONECT CL1 1 C6 CONECT O1 2 C3 C7 CONECT C7 3 O1 N1 O2 CONECT N1 3 C4 C7 HN11 CONECT O2 1 C7 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT HN11 1 N1 END HET CLW 15 HETSYN CLW 5-CHLORO-2-BENZOXAZOLONE HETNAM CLW CHLORZOXAZONE FORMUL CLW C7 H4 Cl1 N1 O2 RESIDUE CLX 7 CONECT C1 4 C CL1 CL2 CL3 CONECT C 3 C1 O H CONECT O 1 C CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT CL3 1 C1 CONECT H 1 C END HET CLX 7 HETNAM CLX TRI-CHLORO-ACETALDEHYDE FORMUL CLX C2 H1 Cl3 O1 RESIDUE CLY 60 CONECT O4 2 C1 HO4 CONECT C1 4 O4 C2 C5 H1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 O5 C7 H4 CONECT O5 2 C4 C5 CONECT C5 4 C1 O5 S1 H5 CONECT O6 2 C2 HO6 CONECT O7 2 C3 HO7 CONECT S1 2 C5 C6 CONECT C6 4 S1 H61 H62 H63 CONECT C7 4 C4 C8 N1 H7 CONECT C8 4 C7 C9 CL1 H8 CONECT C9 4 C8 H91 H92 H93 CONECT CL1 1 C8 CONECT N1 3 C7 C10 HN1 CONECT C10 3 N1 O8 C11 CONECT O8 1 C10 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C16 H13 CONECT C14 4 C13 N2 H141 H142 CONECT N2 3 C11 C14 C15 CONECT C15 4 N2 H151 H152 H153 CONECT C16 4 C13 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO4 1 O4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET CLY 60 HETNAM CLY CLINDAMYCIN FORMUL CLY C18 H33 Cl1 N2 O5 S1 RESIDUE CLZ 24 CONECT C1 3 N2 N5 C9 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N6 CONECT N4 2 C3 C10 CONECT N5 3 C1 H51 H52 CONECT N6 3 C3 H61 H62 CONECT C7 3 C8 C12 N13 CONECT C8 3 C7 C9 CL CONECT C9 3 C1 C8 C10 CONECT C10 3 N4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N13 3 C7 H131 H132 CONECT CL 3 C8 O1 O2 CONECT O1 1 CL CONECT O2 1 CL CONECT H51 1 N5 CONECT H52 1 N5 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET CLZ 24 HETNAM CLZ 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE FORMUL CLZ C8 H8 Cl1 N5 O2 RESIDUE CM 8 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 H21 H22 H23 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO2 1 O2 END HET CM 8 HETNAM CM CARBOXYMETHYL GROUP FORMUL CM C2 H4 O2 RESIDUE CM0 41 CONECT P 4 O5' O3P O1P O2P CONECT O5' 2 P C5' CONECT O3P 2 P H3P CONECT C3' 4 C4' C2' O3' H3' CONECT N1 3 C2 C6 C1' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT C4' 4 C3' C5' O4' H4' CONECT C2 3 N1 O2 N3 CONECT C5 3 C4 C6 O5 CONECT O4' 2 C4' C1' CONECT C2' 4 C3' C1' O2' H2' CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT C6 3 N1 C5 H6 CONECT C7 4 C8 O5 H7C1 H7C2 CONECT C8 3 C7 O8 O9 CONECT O5 2 C5 C7 CONECT O8 2 C8 H8 CONECT C1' 4 N1 O4' C2' H1' CONECT O2' 2 C2' HA CONECT O9 1 C8 CONECT O3' 2 C3' HB CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 O8 CONECT HA 1 O2' CONECT HB 1 O3' END HET CM0 41 HETNAM CM0 5-(CARBOXYMETHOXY) URIDINE-5'-MONOPHOSPHATE FORMUL CM0 C11 H15 N2 O12 P1 RESIDUE CM1 105 CONECT FE 4 O2 O36 O44 O46 CONECT O2 2 FE C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C10 CONECT C10 3 C8 N11 O14 CONECT N11 2 C10 C12 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C10 C13 CONECT C15 3 C12 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C39 H18 CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 C22 CONECT C22 4 O21 C23 C25 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C25 4 C22 C27 H251 H252 CONECT C27 4 C25 O28 N29 H27 CONECT O28 2 C27 H28 CONECT N29 3 C27 C30 H29 CONECT C30 4 N29 C31 C37 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT N35 3 C34 O36 C37 CONECT O36 2 FE N35 CONECT C37 3 C30 N35 O38 CONECT O38 1 C37 CONECT C39 4 C18 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 N43 H421 H422 CONECT N43 3 C42 O44 C45 CONECT O44 2 FE N43 CONECT C45 4 N43 O46 C47 H45 CONECT O46 2 FE C45 CONECT C47 3 C45 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 3 C54 O56 O57 CONECT O56 2 C55 H56 CONECT O57 1 C55 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 O28 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H56 1 O56 END HET CM1 105 HETNAM CM1 CARBOXYMYCOBACTIN S FORMUL CM1 C36 H51 Fe1 N5 O12 RESIDUE CM2 102 CONECT FE 4 O2 O36 O44 O46 CONECT O2 2 FE C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C10 CONECT C10 4 C8 N11 O14 H10 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C10 C13 CONECT C15 3 C12 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C39 H18 CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 C22 CONECT C22 4 O21 C25 H221 H222 CONECT C25 4 C22 C27 H251 H252 CONECT C27 3 C25 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H29 CONECT C30 4 N29 C31 C37 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT N35 3 C34 O36 C37 CONECT O36 2 FE N35 CONECT C37 3 C30 N35 O38 CONECT O38 1 C37 CONECT C39 4 C18 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 N43 H421 H422 CONECT N43 3 C42 O44 C45 CONECT O44 2 FE N43 CONECT C45 4 N43 O46 C47 H45 CONECT O46 2 FE C45 CONECT C47 3 C45 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 3 C54 O56 O57 CONECT O56 1 C55 CONECT O57 2 C55 H57 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H57 1 O57 END HET CM2 102 HETNAM CM2 CARBOXYMYCOBACTIN T FORMUL CM2 C35 H49 Fe1 N5 O12 RESIDUE CM3 67 CONECT C1 4 C2 C12 C14 H1 CONECT C2 4 C1 O3 C21 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 F10 C11 CONECT F10 1 C9 CONECT C11 3 C4 C9 C12 CONECT C12 4 C1 C11 C13 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C1 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O18 C19 CONECT O18 2 C17 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C21 3 C2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 O27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O27 2 C24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C31 C35 CONECT C31 4 N30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 N30 C34 H351 H352 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 END HET CM3 67 HETNAM CM3 (2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-( HETNAM 2 CM3 2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL FORMUL CM3 C29 H32 F1 N1 O4 RESIDUE CM4 64 CONECT C1 4 C2 C11 C13 H1 CONECT C2 4 C1 O3 C20 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 4 C1 C10 C12 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 3 C1 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O17 C18 CONECT O17 2 C16 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C23 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C30 C33 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N29 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 O17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET CM4 64 HETNAM CM4 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLI HETNAM 2 CM4 DIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL FORMUL CM4 C28 H31 N1 O4 RESIDUE CM5 76 CONECT C7 4 C8 C6 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C6 H111 H112 CONECT C6 4 C7 C11 C5 H6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31A H32A CONECT C2 4 C3 C1 H21A H22A CONECT C1 4 C2 O12 H11 H12 CONECT O12 2 C1 C13 CONECT C13 4 O12 C18 O14 H13 CONECT C18 4 C13 O22 C17 H18 CONECT O22 2 C18 H22 CONECT C17 4 C18 O21 C16 H17 CONECT O21 2 C17 H21 CONECT O14 2 C13 C15 CONECT C15 4 O14 C19 C16 H15 CONECT C19 4 C15 O20 H191 H192 CONECT O20 2 C19 H20 CONECT C16 4 C17 C15 O23 H16 CONECT O23 2 C16 C24 CONECT C24 4 O23 O25 C29 H24 CONECT O25 2 C24 C26 CONECT C26 4 O25 C30 C27 H26 CONECT C30 4 C26 O31 H301 H302 CONECT O31 2 C30 H31 CONECT C27 4 C26 O32 C28 H27 CONECT O32 2 C27 H32 CONECT C28 4 C27 O33 C29 H28 CONECT O33 2 C28 H33 CONECT C29 4 C24 C28 O34 H29 CONECT O34 2 C29 H34 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H22 1 O22 CONECT H17 1 C17 CONECT H21 1 O21 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H27 1 C27 CONECT H32 1 O32 CONECT H28 1 C28 CONECT H33 1 O33 CONECT H29 1 C29 CONECT H34 1 O34 END HET CM5 76 HETSYN CM5 5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GL HETSYN 2 CM5 UCOPYRANOSIDE; CYMAL-5 HETNAM CM5 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE FORMUL CM5 C23 H42 O11 RESIDUE CM6 44 CONECT O1 1 C1 CONECT C1 3 O1 N1 C7 CONECT N1 3 C1 C2 H1 CONECT C2 3 N1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N2 H4 CONECT N2 2 C4 C5 CONECT C5 3 N2 C6 H5 CONECT C6 3 C2 C5 H6 CONECT C7 4 C1 N3 C14 H7 CONECT N3 3 C7 S1 HA CONECT S1 4 N3 O2 O3 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C8 3 S1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N4 C13 CONECT N4 2 C12 S2 CONECT S2 2 N4 N5 CONECT N5 2 S2 C13 CONECT C13 3 C8 C12 N5 CONECT C14 3 C7 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HA 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET CM6 44 HETNAM CM6 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PH HETNAM 2 CM6 ENYL-N-PYRIDIN-4-YLACETAMIDE FORMUL CM6 C19 H15 N5 O3 S2 RESIDUE CMA 35 CONECT CA 4 CB C N HA CONECT CB 4 CA CG HB1 HB2 CONECT O 1 C CONECT C 3 CA O OXT CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HO2 CONECT N 3 CA C1 H CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HH21 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT H 1 N CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HXT 1 OXT END HET CMA 35 HETNAM CMA N2-(CARBOXYETHYL)-L-ARGININE FORMUL CMA C9 H18 N4 O4 RESIDUE CMB 62 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C3 C8 C17 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 HC9 CONECT C10 4 C5 H101 H102 H103 CONECT C11 3 C8 N12 O45 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 C26 C30 CONECT C17 4 N7 C18 H171 H172 CONECT C18 4 C17 C21 C25 H118 CONECT C21 4 C18 C22 H21 H211 CONECT C22 4 C21 C23 H22 H221 CONECT C23 4 C22 C24 H23 H231 CONECT C24 4 C23 C25 C31 H224 CONECT C25 4 C18 C24 H251 H252 CONECT C26 3 C14 C27 H26 CONECT C27 3 C26 C28 CL1 CONECT C28 4 C27 C29 H28 H281 CONECT C29 4 C28 C30 CL2 H29 CONECT C30 3 C14 C29 H30 CONECT C31 3 C24 N32 N53 CONECT N32 2 C31 H32 CONECT CL1 1 C27 CONECT CL2 1 C29 CONECT O45 1 C11 CONECT N53 3 C31 H531 H532 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H118 1 C18 CONECT H21 1 C21 CONECT H211 1 C21 CONECT H22 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H231 1 C23 CONECT H224 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H281 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 N32 CONECT H531 1 N53 CONECT H532 1 N53 END HET CMB 62 HETNAM CMB 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXY HETNAM 2 CMB LIC ACID 3,5-DICHLORO-BENZYLAMIDE FORMUL CMB C25 H30 Cl2 N4 O1 RESIDUE CMC 90 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 4 S1P C2 H11 H12 CONECT C2 3 C1 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 HO22 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO22 1 O22 END HET CMC 90 HETNAM CMC CARBOXYMETHYL COENZYME *A FORMUL CMC C23 H38 N7 O18 P3 S1 RESIDUE CMD 80 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT N3' 3 C3' C33 C53 CONECT C33 4 N3' C23 C73 H33 CONECT C23 4 C33 O16 H231 H232 CONECT O16 2 C23 C63 CONECT C63 4 O16 C53 H631 H632 CONECT C53 4 N3' C63 H531 H532 CONECT C73 2 C33 N73 CONECT N73 1 C73 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H33 1 C33 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H531 1 C53 CONECT H532 1 C53 END HET CMD 80 HETNAM CMD 3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN FORMUL CMD C32 H34 N2 O12 RESIDUE CME 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD CZ HE2 HE3 CONECT CZ 4 CE OH HZ2 HZ3 CONECT OH 2 CZ HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 OH CONECT HXT 1 OXT END HET CME 22 HETNAM CME S,S-(2-HYDROXYETHYL)THIOCYSTEINE FORMUL CME C5 H11 N1 O3 S2 RESIDUE CMF 63 CONECT C24 4 C26 N2 H241 H242 CONECT C26 4 C24 O4 H261 H262 CONECT O4 2 C26 C27 CONECT C27 4 O4 C25 H271 H272 CONECT C25 4 C27 N2 H251 H252 CONECT N2 3 C24 C25 C23 CONECT C23 3 N2 O3 C22 CONECT O3 1 C23 CONECT C22 4 C23 N1 H221 H222 CONECT N1 3 C22 C1 C9 CONECT C1 3 N1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C8 C4 CONECT C8 3 C5 O2 O1 CONECT O2 1 C8 CONECT O1 2 C8 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C16 C9 CONECT C16 4 C7 C17 C18 H16 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 C21 H201 H202 CONECT C21 4 C20 C19 H211 H212 CONECT C19 4 C21 C18 H191 H192 CONECT C18 4 C16 C19 H181 H182 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET CMF 63 HETNAM CMF 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1 HETNAM 2 CMF H-INDOLE-6-CARBOXYLIC ACID FORMUL CMF C27 H30 N2 O4 RESIDUE CMG 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 C9 CONECT C9 4 O6 C10 H92 H91 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT N2 3 C2 H22 H21 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C10 C14 H152 H151 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H22 1 N2 CONECT H21 1 N2 CONECT H10 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 END HET CMG 35 HETNAM CMG 6-O-CYCLOHEXYLMETHYL GUANINE FORMUL CMG C12 H17 N5 O1 RESIDUE CMH 18 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT CM 4 HG HM1 HM2 HM3 CONECT HG 2 SG CM CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET CMH 18 HETNAM CMH S-(METHYLMERCURY)-L-CYSTEINE FORMUL CMH C4 H9 Hg1 N1 O2 S1 RESIDUE CMI 60 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C3 C8 C17 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 HC9 CONECT C10 4 C5 H101 H102 H103 CONECT C11 3 C8 N12 O45 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 C26 C30 CONECT C17 4 N7 C18 H171 H172 CONECT C18 3 C17 C21 C25 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C31 CONECT C25 3 C18 C24 H25 CONECT C26 3 C14 C27 H26 CONECT C27 3 C26 C28 C33 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C37 CONECT C30 3 C14 C29 H30 CONECT C31 3 C24 N32 N53 CONECT N32 3 C31 H321 H322 CONECT C33 4 C27 H331 H332 H333 CONECT C37 4 C29 H371 H372 H373 CONECT O45 1 C11 CONECT N53 2 C31 H53 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H53 1 N53 END HET CMI 60 HETNAM CMI 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXY HETNAM 2 CMI LIC ACID 3,5-DIMETHYL-BENZYLAMIDE FORMUL CMI C27 H28 N4 O1 RESIDUE CMK 62 CONECT N1C 3 C2C C6C C1' CONECT C2C 3 N1C N3C O2C CONECT N3C 2 C2C C4C CONECT C4C 3 N3C C5C N4C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 N1C C5C H6C CONECT O2C 1 C2C CONECT N4C 3 C4C H4C1 H4C2 CONECT C1' 4 N1C C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HB CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O2 CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O6 2 C2 C6 CONECT C2 4 O6 O2 C3 C1 CONECT O2 2 PA C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 O6 C5 C7 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C1 3 C2 O1X O1Y CONECT O1X 2 C1 H1X CONECT O1Y 1 C1 CONECT O5 2 C5 HD CONECT C8 4 C7 O8 H8C1 H8C2 CONECT O8 2 C8 H8 CONECT O7 2 C7 HE CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H4C1 1 N4C CONECT H4C2 1 N4C CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HB 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO1A 1 O1A CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1X 1 O1X CONECT HD 1 O5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8 1 O8 CONECT HE 1 O7 END HET CMK 62 HETSYN CMK CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID HETNAM CMK CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO HETNAM 2 CMK -PYRANOSONIC ACID FORMUL CMK C17 H26 N3 O15 P1 RESIDUE CML 26 CONECT O5 1 C4 CONECT C4 3 O5 O4 C3 CONECT O4 2 C4 HO4 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 SG H2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT SG 2 C2 CB CONECT CB 4 SG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H1 HN2 CONECT OXT 2 C HXT CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H1 1 N CONECT HN2 1 N CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HXT 1 OXT END HET CML 26 HETNAM CML (2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedio HETNAM 2 CML ic acid FORMUL CML C7 H11 N1 O6 S1 RESIDUE CMM 76 CONECT O13 1 C11 CONECT C11 3 O13 O12 C10 CONECT O12 2 C11 H12 CONECT C10 3 C11 O14 C7 CONECT O14 1 C10 CONECT C7 3 C10 C8 C3 CONECT C8 3 C7 N9 H8 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 N9 C5 CONECT N9 3 C8 C4 H9 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C15 CONECT C15 4 C5 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 C23 CONECT C23 4 C20 C24 H231 H232 CONECT C24 4 C23 C25 N29 H24 CONECT C25 3 C24 O26 O28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H271 H272 H273 CONECT O28 1 C25 CONECT N29 3 C24 C30 H29 CONECT C30 3 N29 O38 C31 CONECT O38 1 C30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 C37 H32 CONECT C33 4 C32 N34 H331 H332 CONECT C37 4 C32 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 N34 H351 H352 CONECT N34 3 C33 C35 C39 CONECT C39 3 N34 N41 N40 CONECT N41 2 C39 H41 CONECT N40 3 C39 H401 H402 CONECT H12 1 O12 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H29 1 N29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H41 1 N41 CONECT H401 1 N40 CONECT H402 1 N40 END HET CMM 76 HETNAM CMM 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4 HETNAM 2 CMM -[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC AC HETNAM 3 CMM ID METHYL ESTER FORMUL CMM C30 H35 N5 O6 RESIDUE CMN 25 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H62 H61 CONECT C7 3 C1 C5 H7 CONECT N1 3 C1 H12 H11 CONECT O2 2 C2 H2O1 CONECT O3 2 C3 H3O1 CONECT O4 2 C4 H4O1 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H7 1 C7 CONECT H12 1 N1 CONECT H11 1 N1 CONECT H2O1 1 O2 CONECT H3O1 1 O3 CONECT H4O1 1 O4 CONECT H6 1 O6 END HET CMN 25 HETNAM CMN (1R,2R,3S,6R)-6-AMINO-4-(HYDROXYMETHYL)CYCLOHEX-4-ENE-1 HETNAM 2 CMN ,2,3-TRIOL FORMUL CMN C7 H13 N1 O4 RESIDUE CMO 2 CONECT C 1 O CONECT O 1 C END HET CMO 2 HETNAM CMO CARBON MONOXIDE FORMUL CMO C1 O1 RESIDUE CMP 34 CONECT P 4 O1P O2P O5' O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET CMP 34 HETSYN CMP CYCLIC AMP; CAMP HETNAM CMP ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE FORMUL CMP C10 H12 N5 O6 P1 RESIDUE CMQ 63 CONECT O2 1 C1 CONECT C1 3 O2 O1 N1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21A H22A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N1 3 C1 C9 HN1 CONECT C9 4 N1 C11 C10 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C10 3 C9 O3 N2 CONECT O3 1 C10 CONECT N2 3 C10 C15 HN2 CONECT C15 4 N2 C16 C17 H15 CONECT C16 4 C15 O4 C24 H16 CONECT O4 2 C16 HO4 CONECT C24 4 C16 H241 H242 H243 CONECT C17 4 C15 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 C18 C21 H19 CONECT C21 3 C19 C23 H21 CONECT C23 3 C21 O5 C22 CONECT O5 2 C23 HO5 CONECT C22 3 C23 C20 H22 CONECT C20 3 C18 C22 H20 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT HO5 1 O5 CONECT H22 1 C22 CONECT H20 1 C20 END HET CMQ 63 HETNAM CMQ N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HY HETNAM 2 CMQ DROXYBENZYL)PROPYL]-L-LEUCINAMIDE FORMUL CMQ C24 H32 N2 O5 RESIDUE CMR 36 CONECT P 4 CMP OP1 O5' OP3 CONECT CMP 4 P HMP1 HMP2 HMP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HMP1 1 CMP CONECT HMP2 1 CMP CONECT HMP3 1 CMP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET CMR 36 HETNAM CMR 2'-DEOXY-CYTIDINE-5'-RP-MONOMETHYLPHOSPHONATE FORMUL CMR C10 H16 N3 O6 P1 RESIDUE CMS 17 CONECT C1 3 N1 N3 O3 CONECT C2 4 N3 H21 H22 H23 CONECT C3 4 C4 N3 H31 H32 CONECT C4 3 C3 O1 O2 CONECT N1 3 C1 HN11 HN12 CONECT N3 3 C1 C2 C3 CONECT O1 1 C4 CONECT O2 2 C4 HO2 CONECT O3 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 END HET CMS 17 HETNAM CMS CARBAMOYL SARCOSINE FORMUL CMS C4 H8 N2 O3 RESIDUE CMT 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C C1 CONECT C1 4 OXT H11 H12 H13 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET CMT 17 HETNAM CMT O-METHYLCYSTEINE FORMUL CMT C4 H9 N1 O2 S1 RESIDUE CMU 27 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C15 CONECT C3 3 C2 C4 N11 CONECT C4 4 C3 N5 H4C1 H4C2 CONECT N5 3 C4 C6 C9 CONECT C6 4 N5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 N5 C8 N10 CONECT N10 2 C9 H10 CONECT N11 3 C3 C12 HN1 CONECT C12 3 N11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN2 CONECT C15 3 C2 N14 O16 CONECT O16 1 C15 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H10 1 N10 CONECT HN1 1 N11 CONECT HN2 1 N14 END HET CMU 27 HETSYN CMU 5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-2 HETSYN 2 CMU ,4(1H,3H)-DIONE HETNAM CMU 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL FORMUL CMU C9 H11 Cl1 N4 O2 RESIDUE CMX 89 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P C2 H11 H12 CONECT C2 3 C1 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 HO2 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O22 END HET CMX 89 HETNAM CMX CARBOXYMETHYLDETHIA COENZYME *A FORMUL CMX C23 H38 N7 O18 P3 RESIDUE CMY 27 CONECT O1Y 2 C1Y H1Y CONECT C1Y 3 O1Y N1Y O1 CONECT N1Y 3 C1Y C2Y H1 CONECT C2Y 4 N1Y C3Y H2Y1 H2Y2 CONECT C3Y 4 C2Y C4Y H3Y1 H3Y2 CONECT C4Y 4 C3Y C5Y H4Y1 H4Y2 CONECT C5Y 4 C4Y C6Y H5Y1 H5Y2 CONECT C6Y 4 C5Y C7Y H6Y1 H6Y2 CONECT C7Y 4 C6Y N2Y H7Y1 H7Y2 CONECT N2Y 3 C7Y H11 H12 CONECT O1 1 C1Y CONECT H1Y 1 O1Y CONECT H1 1 N1Y CONECT H2Y1 1 C2Y CONECT H2Y2 1 C2Y CONECT H3Y1 1 C3Y CONECT H3Y2 1 C3Y CONECT H4Y1 1 C4Y CONECT H4Y2 1 C4Y CONECT H5Y1 1 C5Y CONECT H5Y2 1 C5Y CONECT H6Y1 1 C6Y CONECT H6Y2 1 C6Y CONECT H7Y1 1 C7Y CONECT H7Y2 1 C7Y CONECT H11 1 N2Y CONECT H12 1 N2Y END HET CMY 27 HETNAM CMY (6-AMINOHEXYL)CARBAMIC ACID FORMUL CMY C7 H16 N2 O2 RESIDUE CMZ 42 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 O8 C19 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 4 C9 O11 C12 H10 CONECT O11 2 C10 HO11 CONECT C12 4 C10 N13 H121 H122 CONECT N13 3 C12 C14 C18 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 N13 C17 H181 H182 CONECT C19 3 C2 C7 H19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 END HET CMZ 42 HETSYN CMZ (S)-1-(2,5-dimethylphenoxy)-3-morpholinopropan-2-ol HETNAM CMZ (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-o HETNAM 2 CMZ l FORMUL CMZ C15 H23 N1 O3 RESIDUE CN 3 CONECT C1 2 N1 H1 CONECT N1 1 C1 CONECT H1 1 C1 END HET CN 3 HETNAM CN CYANIDE FORMUL CN C1 H1 N1 RESIDUE CN1 24 CONECT FE2 4 O23 O2A O2B O2U CONECT O3A 2 FE3 H3A CONECT O3B 2 FE3 H3B CONECT O3U 2 FE3 O23 CONECT O23 3 FE2 FE3 O3U CONECT O13 2 FE1 FE3 CONECT O12 2 FE1 H12 CONECT O1A 2 FE1 H1A CONECT O1B 2 FE1 H1B CONECT O1U 2 FE1 H1U CONECT O2A 2 FE2 H2A CONECT O2B 2 FE2 H2B CONECT O2U 2 FE2 H2U CONECT H3A 1 O3A CONECT H3B 1 O3B CONECT H12 1 O12 CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H1U 1 O1U CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H2U 1 O2U END HET CN1 24 HETNAM CN1 OXO-IRON CLUSTER 2 FORMUL CN1 Fe3 H9 O12 RESIDUE CN2 55 CONECT O4 1 C12 CONECT C12 3 O4 C13 N1 CONECT C13 4 C12 S1 H131 H132 CONECT S1 2 C13 HS1 CONECT N1 3 C12 C11 HN1 CONECT C11 4 N1 C14 C10 H11 CONECT C14 3 C11 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 3 C9 C7 C22 CONECT C7 3 C8 C5 H7 CONECT C5 3 C7 C3 O3 CONECT C3 3 C5 C1 O2 CONECT C1 3 C3 O1 C22 CONECT O1 2 C1 C2 CONECT C2 4 O1 H21 H22 H23 CONECT O2 2 C3 C4 CONECT C4 4 O2 H41 H42 H43 CONECT O3 2 C5 C6 CONECT C6 4 O3 H61 H62 H63 CONECT C22 3 C8 C1 C21 CONECT C21 3 C14 C22 C20 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C17 H19 CONECT C17 3 C19 C16 O6 CONECT C16 3 C15 C17 O5 CONECT O5 1 C16 CONECT O6 2 C17 C18 CONECT C18 4 O6 H181 H182 H183 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HS1 1 S1 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET CN2 55 HETNAM CN2 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRA HETNAM 2 CN2 HYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE FORMUL CN2 C22 H25 N1 O6 S1 RESIDUE CNA 73 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D C4' C3D H4D CONECT C4' 4 C4D C1D H4'1 H4'2 CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 C4' C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET CNA 73 HETNAM CNA CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL CNA C22 H29 N7 O13 P2 RESIDUE CNB 22 CONECT FE1 4 O13 O12 O1A O1B CONECT O3A 2 FE3 H3A CONECT O3B 2 FE3 H3B CONECT O3U 2 FE3 H3U CONECT O23 2 FE2 FE3 CONECT O13 2 FE1 FE3 CONECT O12 2 FE1 FE2 CONECT O1A 2 FE1 H1A CONECT O1B 2 FE1 H1B CONECT O2A 2 FE2 H2A CONECT O2B 2 FE2 H2B CONECT O2U 2 FE2 H2U CONECT H3A 1 O3A CONECT H3B 1 O3B CONECT H3U 1 O3U CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H2U 1 O2U END HET CNB 22 HETNAM CNB OXO-IRON CLUSTER 1 FORMUL CNB Fe3 H8 O11 RESIDUE CNC 181 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C5M C6B CONECT C5M 4 C5B HM51 HM52 HM53 CONECT C6B 3 C5B C6M C7B CONECT C6M 4 C6B HM61 HM62 HM63 CONECT C7B 3 C8B C6B H7B CONECT N1A 1 C1A CONECT C1A 2 CO N1A CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HM61 1 C6M CONECT HM62 1 C6M CONECT HM63 1 C6M CONECT H7B 1 C7B END HET CNC 181 HETNAM CNC CO-CYANOCOBALAMIN FORMUL CNC C63 H88 Co1 N14 O14 P1 RESIDUE CND 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C1N H1D CONECT C1N 3 C1D C2N C6N CONECT C2N 3 C1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N N5N H4N CONECT N5N 3 C4N C6N H5N CONECT C6N 3 C1N N5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 N5N CONECT H6N 1 C6N END HET CND 71 HETNAM CND 5-BETA-D-RIBOFURANOSYLNICOTINAMIDE ADENINE DINUCLEOTIDE FORMUL CND C21 H27 N7 O14 P2 RESIDUE CNE 80 CONECT C24 3 C25 C23 H24 CONECT C25 3 C24 C20 O8 CONECT C20 3 C25 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C24 C22 H23 CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 O7 O6 CONECT O7 2 C28 C29 CONECT O6 1 C28 CONECT C29 4 O7 H291 H292 H293 CONECT O8 2 C25 C30 CONECT C30 4 O8 C31 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT C19 4 C20 C18 H191 H192 CONECT C18 3 C19 N2 O5 CONECT N2 3 C18 C14 HN2 CONECT O5 1 C18 CONECT C14 4 N2 C13 C15 H14 CONECT C13 3 C14 O4 N1 CONECT C15 4 C14 C17 C16 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT O4 1 C13 CONECT N1 3 C13 C10 HN1 CONECT C10 4 N1 C9 C11 H10 CONECT C9 3 C10 C8 O1 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O2 O3 CONECT O2 2 C12 HO2 CONECT O3 1 C12 CONECT C8 4 C9 S1 H81 H82 CONECT O1 1 C9 CONECT S1 2 C8 C7 CONECT C7 4 S1 C6 H71 H72 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 F1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 CL1 CONECT F1 1 C5 CONECT CL1 1 C1 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO2 1 O2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET CNE 80 HETNAM CNE (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ET HETNAM 2 CNE HOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)- HETNAM 3 CNE D-VALYL]AMINO}-4-OXOPENTANOIC ACID FORMUL CNE C31 H36 Cl1 F1 N2 O8 S1 RESIDUE CNF 24 CONECT OU 3 FE1 FE2 FE3 CONECT O3A 2 FE3 H3A CONECT O3B 2 FE3 H3B CONECT O3U 2 FE3 H3U CONECT O23 2 FE2 FE3 CONECT O13 2 FE3 H13 CONECT O12 2 FE1 FE2 CONECT O1A 2 FE1 H1A CONECT O1B 2 FE1 H1B CONECT O1U 2 FE1 H1U CONECT O2A 2 FE2 H2A CONECT O2B 2 FE2 H2B CONECT H3A 1 O3A CONECT H3B 1 O3B CONECT H3U 1 O3U CONECT H13 1 O13 CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H1U 1 O1U CONECT H2A 1 O2A CONECT H2B 1 O2B END HET CNF 24 HETNAM CNF OXO-IRON CLUSTER 3 FORMUL CNF Fe3 H9 O12 RESIDUE CNH 13 CONECT C1 4 C2 C3 C4 O6 CONECT C2 4 C1 HC21 HC22 HC23 CONECT C3 4 C1 HC31 HC32 HC33 CONECT C4 2 C1 N5 CONECT O6 2 C1 HO6 CONECT N5 1 C4 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC23 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HO6 1 O6 END HET CNH 13 HETSYN CNH ACETONE CYANOHYDRIN HETNAM CNH 2-HYDROXY-2-METHYLPROPANENITRILE FORMUL CNH C4 H7 N1 O1 RESIDUE CNI 19 CONECT C1 3 C2 O1 N1 CONECT C2 3 C1 O2 N2 CONECT C3 3 C4 C5 N1 CONECT C4 3 C3 C6 N2 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C7 C CONECT O1 1 C1 CONECT O2 1 C2 CONECT N2 2 C2 C4 CONECT N1 2 C1 C3 CONECT C7 3 C5 C8 N3 CONECT N3 3 C7 O3 O5 CONECT O3 1 N3 CONECT O5 1 N3 CONECT C 2 C8 N17 CONECT N17 1 C CONECT H5 1 C5 CONECT H6 1 C6 END HET CNI 19 HETNAM CNI 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile FORMUL CNI C9 H2 N4 O4 RESIDUE CNL 29 CONECT C1 4 C2 C6 C7 O CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C8 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 H71 H72 H73 CONECT C8 4 C4 C9 C10 O CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT O 2 C1 C8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CNL 29 HETSYN CNL 1,8-CINEOLE HETNAM CNL 1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE FORMUL CNL C10 H18 O1 RESIDUE CNM 9 CONECT C1 3 O1 N1 C2 CONECT O1 1 C1 CONECT N1 3 C1 HN1 HN2 CONECT C2 4 C1 H21 H22 H23 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET CNM 9 HETNAM CNM ACETAMIDE FORMUL CNM C2 H5 N1 O1 RESIDUE CNN 5 CONECT N1 3 C HN11 HN12 CONECT C 2 N1 N2 CONECT N2 1 C CONECT HN11 1 N1 CONECT HN12 1 N1 END HET CNN 5 HETNAM CNN CYANAMIDE FORMUL CNN C1 H2 N2 RESIDUE CNO 72 CONECT C1 3 O2 O3 C4 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 4 C1 C5 C6 O7 CONECT C5 4 C4 HC51 HC52 H53C CONECT C6 4 C4 HC61 HC62 HC63 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C11 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C13 H10C CONECT C11 3 C8 C12 H11C CONECT C12 3 C11 C13 H12C CONECT C13 3 C10 C12 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 H17N CONECT C18 3 N17 C19 C20 CONECT C19 3 C18 C23 H19C CONECT C20 3 C18 C21 H20C CONECT C21 3 C20 C22 H21C CONECT C22 3 C21 C23 H22C CONECT C23 3 C19 C22 N24 CONECT N24 3 C23 C25 H24N CONECT C25 3 N24 O26 C27 CONECT O26 1 C25 CONECT C27 4 C25 C28 H271 H272 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29C CONECT C30 3 C29 C33 H30C CONECT C31 3 C28 C32 H31C CONECT C32 3 C31 C33 H32C CONECT C33 3 C30 C32 O34 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 C37 C38 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 3 C35 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40O CONECT HO2 1 O2 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT H53C 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC9 1 C9 CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H12C 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17N 1 N17 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H21C 1 C21 CONECT H22C 1 C22 CONECT H24N 1 N24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29C 1 C29 CONECT H30C 1 C30 CONECT H31C 1 C31 CONECT H32C 1 C32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H40O 1 O40 END HET CNO 72 HETNAM CNO 2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]-ACETY HETNAM 2 CNO LAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2-METHYL-PROP HETNAM 3 CNO IONIC ACID FORMUL CNO C30 H32 N2 O8 RESIDUE CNP 46 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 C12 C3 O6 CONECT C12 4 C2 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 H141 H142 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT HO1B 1 O1B CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 END HET CNP 46 HETNAM CNP 2-PROPENYL-N-ACETYL-NEURAMIC ACID FORMUL CNP C14 H23 N1 O8 RESIDUE CNQ 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT N7 2 C3 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 N10 C14 CONECT N10 2 C4 C9 CONECT C11 3 C5 N12 O13 CONECT N12 3 C11 H121 H122 CONECT O13 1 C11 CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 CL24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT CL24 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET CNQ 30 HETSYN CNQ 2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE HETNAM CNQ 3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE FORMUL CNQ C15 H10 Cl1 N3 O1 RESIDUE CNR 11 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 CL H2 CONECT C3 4 C2 H31 H32 H33 CONECT CL 1 C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1B 1 O1B END HET CNR 11 HETSYN CNR 2-MONOCHLOROPRAPANATE HETNAM CNR (2S)-2-CHLOROPROPANOIC ACID FORMUL CNR C3 H5 Cl1 O2 RESIDUE CNS 74 CONECT C24 4 C23 H241 H242 H243 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 O2 H91 H92 CONECT O2 2 C9 C8 CONECT C8 3 O2 C7 O1 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT O1 1 C8 CONECT C3 4 C4 C2 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C6 C4 H51 H52 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET CNS 74 HETNAM CNS HEXADECYL OCTANOATE FORMUL CNS C24 H48 O2 RESIDUE CNT 27 CONECT N 3 CM CA H CONECT CM 4 N HMC1 HMC2 HMC3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD2 CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CL CZ CONECT CL 1 CE2 CONECT CZ 3 CE2 OH CD1 CONECT OH 2 CZ HH CONECT CD1 3 CZ CE1 HD1 CONECT CE1 3 CG CD1 HE1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HXT 1 OXT END HET CNT 27 HETSYN CNT N-METHYL-3-CHLORO-TYROSINE HETNAM CNT N-METHYL-META-CHLORO-TYROSINE FORMUL CNT C10 H12 Cl1 N1 O3 RESIDUE CNY 85 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 C53 H1 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 H2 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H3 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 H611 H612 CONECT N61 3 C61 H11A H12A CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 H4 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 H5 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C14 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 N21 C43 H531 H532 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 H6 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 H7 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H641 H642 CONECT N64 3 C64 H21A H22 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H1 1 N21 CONECT H31 1 C31 CONECT H2 1 O31 CONECT H41 1 C41 CONECT H3 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H11A 1 N61 CONECT H12A 1 N61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H4 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H5 1 O23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT H6 1 O34 CONECT H44 1 C44 CONECT H7 1 O44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H21A 1 N64 CONECT H22 1 N64 END HET CNY 85 HETSYN CNY CYCLIC NEOMYCIN HETNAM CNY 13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-TETRAHYDROXYHEXA HETNAM 2 CNY DECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B][1,10,4]BENZODIOXAZ HETNAM 3 CNY ACYCLODODECIN-8-YL 2,6-DIAMINO-2,6-DIDEOXYHEXOPYRANOSID HETNAM 4 CNY E FORMUL CNY C23 H44 N6 O12 RESIDUE CO 1 END HET CO 1 HETNAM CO COBALT (II) ION FORMUL CO Co1 2+ RESIDUE CO1 73 CONECT O24 2 C22 H24 CONECT C22 4 O24 C18 C19 H22 CONECT C18 4 C22 C14 H181 H182 CONECT C14 3 C18 C9 C7 CONECT C9 3 C14 C4 H9 CONECT C4 4 C9 C1 H41 H42 CONECT C1 4 C4 C3 C2 H1 CONECT C3 4 C1 C8 C7 H3 CONECT C8 4 C3 C11 H81 H82 CONECT C11 4 C8 C5 H111 H112 CONECT C5 4 C11 C12 C10 C2 CONECT C12 4 C5 H121 H122 H123 CONECT C10 4 C5 C13 C17 H10 CONECT C13 4 C10 C6 H131 H132 CONECT C6 4 C13 C2 H61 H62 CONECT C2 4 C1 C5 C6 H2 CONECT C17 4 C10 C21 C20 H17 CONECT C21 4 C17 H211 H212 H213 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 C25 H231 H232 CONECT C25 4 C23 O27 C26 H25 CONECT O27 2 C25 C26 CONECT C26 4 C25 O27 C28 C29 CONECT C28 4 C26 H281 H282 H283 CONECT C29 4 C26 H291 H292 H293 CONECT C7 4 C14 C3 C16 C15 CONECT C16 4 C7 H161 H162 H163 CONECT C15 4 C7 C19 H151 H152 CONECT C19 4 C22 C15 H191 H192 CONECT H24 1 O24 CONECT H22 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H9 1 C9 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 END HET CO1 73 HETSYN CO1 24,25(S)-EPOXYCHOLESTEROL HETNAM CO1 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DI HETNAM 2 CO1 METHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYD HETNAM 3 CO1 RO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL FORMUL CO1 C27 H44 O2 RESIDUE CO2 3 CONECT C 2 O1 O2 CONECT O1 1 C CONECT O2 1 C END HET CO2 3 HETNAM CO2 CARBON DIOXIDE FORMUL CO2 C1 O2 RESIDUE CO3 4 CONECT C 3 O1 O2 O3 CONECT O1 1 C CONECT O2 1 C CONECT O3 1 C END HET CO3 4 HETNAM CO3 CARBONATE ION FORMUL CO3 C1 O3 2- RESIDUE CO4 52 CONECT N2' 3 C2D H2'1 H2'2 CONECT C2D 3 N2' N3' N1' CONECT N3' 2 C2D C4D CONECT C4D 3 N3' N4' C4A CONECT N4' 3 C4D H4'1 H4'2 CONECT C4A 3 C4D C5D C8A CONECT C5D 3 C4A C6D C51 CONECT C6D 3 C5D C7' C8' CONECT C7' 3 C6D N8' H7' CONECT N8' 2 C7' C8A CONECT C8A 3 C4A N8' N1' CONECT N1' 2 C2D C8A CONECT C8' 4 C6D N9' H8'1 H8'2 CONECT N9' 3 C8' C1' C9' CONECT C1' 3 N9' C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' O5' C4' CONECT O5' 2 C5' C5B CONECT C5B 4 O5' H5B1 H5B2 H5B3 CONECT C4' 3 C5' O4' C3' CONECT O4' 2 C4' C4B CONECT C4B 4 O4' H4B1 H4B2 H4B3 CONECT C3' 3 C4' O3' C2' CONECT O3' 2 C3' C3B CONECT C3B 4 O3' H3B1 H3B2 H3B3 CONECT C2' 3 C1' C3' H2' CONECT C9' 4 N9' H9'1 H9'2 H9'3 CONECT C51 4 C5D H511 H512 H513 CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H7' 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H6' 1 C6' CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3B3 1 C3B CONECT H2' 1 C2' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET CO4 52 HETNAM CO4 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILI HETNAM 2 CO4 NO)METHYL]PYRIDO[2,3-D]PYRIMIDINE FORMUL CO4 C19 H24 N6 O3 RESIDUE CO5 16 CONECT O1 3 CO HO11 HO12 CONECT O2 3 CO HO21 HO22 CONECT O3 3 CO HO31 HO32 CONECT O4 3 CO HO41 HO42 CONECT O5 3 CO HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET CO5 16 HETNAM CO5 COBALT ION,5 WATERS COORDINATED FORMUL CO5 Co1 H10 O5 3+ RESIDUE CO6 95 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1' CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H1 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HO8 CONECT O9A 2 P3B HO9 CONECT C4B 4 C3B O4B C5B H4' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H3 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT O1 1 C1 CONECT C1 3 S1P O1 C3 CONECT C2 4 C3 H11 H12 H13 CONECT C3 4 C1 C2 C4 H4 CONECT C4 4 C3 H41 H42 H43 CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H1 1 O2B CONECT H3' 1 C3B CONECT HO8 1 O8A CONECT HO9 1 O9A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO2 1 O2A CONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT H3 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H4 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET CO6 95 HETSYN CO6 IB-CO6 HETNAM CO6 ISOBUTYRYL-COENZYME A FORMUL CO6 C25 H42 N7 O17 P3 S1 RESIDUE CO8 107 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1' CONECT C1' 3 S1P O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET CO8 107 HETNAM CO8 OCTANOYL-COENZYME A FORMUL CO8 C29 H50 N7 O17 P3 S1 RESIDUE CO9 57 CONECT C1 4 C2 H11A H12 H13 CONECT N1 3 C2 HN11 HN12 CONECT O1 1 C5 CONECT C2 4 C1 N1 C3 H2 CONECT N2 2 C3 C4 CONECT O2 1 C10 CONECT C3 3 C2 N2 O5 CONECT N3 3 C5 C6 C9 CONECT O3 2 C21 HO3 CONECT C4 3 N2 C5 C22 CONECT N4 3 C10 C11 HN4 CONECT O4 1 C21 CONECT C5 3 O1 N3 C4 CONECT N5 3 C14 C15 HN5 CONECT O5 2 C3 C22 CONECT C6 4 N3 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 N3 C8 C10 H9 CONECT C10 3 O2 N4 C9 CONECT C11 4 N4 C12 C21 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C20 CONECT C14 3 N5 C13 H14 CONECT C15 3 N5 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C13 C15 C19 CONECT C21 3 O3 O4 C11 CONECT C22 3 C4 O5 H22 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 END HET CO9 57 HETNAM CO9 1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-P HETNAM 2 CO9 ROLYL-L-TRYPTOPHAN FORMUL CO9 C22 H25 N5 O5 RESIDUE COA 84 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P HS1 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HS1 1 S1P END HET COA 84 HETNAM COA COENZYME A FORMUL COA C21 H36 N7 O16 P3 S1 RESIDUE COB 183 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C5M C6B CONECT C5M 4 C5B HM51 HM52 HM53 CONECT C6B 3 C5B C6M C7B CONECT C6M 4 C6B HM61 HM62 HM63 CONECT C7B 3 C8B C6B H7B CONECT C1A 4 CO H1A1 H1A2 H1A3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HM61 1 C6M CONECT HM62 1 C6M CONECT HM63 1 C6M CONECT H7B 1 C7B CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A END HET COB 183 HETNAM COB CO-METHYLCOBALAMIN FORMUL COB C63 H91 Co1 N13 O14 P1 RESIDUE COC 43 CONECT C1 4 O5 H2 H3 H4 CONECT O5 2 C1 C6 CONECT C6 3 O5 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 C10 C29 H9 CONECT C10 4 C8 N12 C18 H11 CONECT N12 3 C10 C14 C24 CONECT C14 4 N12 H15 H16 H17 CONECT C18 4 C10 C21 H19 H20 CONECT C21 4 C18 C24 H22 H23 CONECT C24 4 N12 C21 C26 H25 CONECT C26 4 C24 C29 H27 H28 CONECT C29 4 C8 C26 O1 H30 CONECT O1 2 C29 C2 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C13 CONECT C5 3 C4 C7 H6 CONECT C7 3 C5 C9 H8 CONECT C9 3 C7 C11 H10 CONECT C11 3 C9 C13 H12 CONECT C13 3 C4 C11 H14 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H9 1 C8 CONECT H11 1 C10 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H25 1 C24 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H30 1 C29 CONECT H6 1 C5 CONECT H8 1 C7 CONECT H10 1 C9 CONECT H12 1 C11 CONECT H14 1 C13 END HET COC 43 HETNAM COC COCAINE FORMUL COC C17 H21 N1 O4 RESIDUE COD 79 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N10 CONECT C5 3 C4 C6 N8 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 HN71 HN72 CONECT N8 2 C5 C9 CONECT C9 3 N8 N10 HC9 CONECT N10 3 C4 C9 C11 CONECT C11 4 N10 C12 O17 HC11 CONECT C12 4 C11 O13 C14 HC12 CONECT O13 2 C12 HO13 CONECT C14 4 C12 O15 C16 HC14 CONECT O15 2 C14 HO15 CONECT C16 4 C14 O17 C18 HC16 CONECT O17 2 C11 C16 CONECT C18 4 C16 O19 H181 H182 CONECT O19 2 C18 P20 CONECT P20 4 O19 O21 O22 O23 CONECT O21 2 P20 HO21 CONECT O22 1 P20 CONECT O23 2 P20 P24 CONECT P24 4 O23 O25 O26 O27 CONECT O25 2 P24 HO25 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 HC32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S44 H431 H432 CONECT S44 2 C43 HS44 CONECT HC2 1 C2 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC9 1 C9 CONECT HC11 1 C11 CONECT HC12 1 C12 CONECT HO13 1 O13 CONECT HC14 1 C14 CONECT HO15 1 O15 CONECT HC16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO21 1 O21 CONECT HO25 1 O25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HC32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HN41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HS44 1 S44 END HET COD 79 HETNAM COD DEPHOSPHO COENZYME A FORMUL COD C21 H35 N7 O13 P2 S1 RESIDUE COE 54 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN41 HN42 CONECT C4A 3 C4 C6 C8A CONECT C6 3 C4A C7 C9 CONECT C7 3 C6 O8 H7 CONECT O8 2 C7 C8A CONECT C8A 3 N1 C4A O8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C10 C14 CONECT C10 4 N10 H101 H102 H103 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET COE 54 HETNAM COE FURO[2,3D]PYRIMIDINE ANTIFOLATE FORMUL COE C20 H22 N6 O6 RESIDUE COF 92 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1I CONECT C1I 4 S1P C2I HI11 HI12 CONECT C2I 3 C1I O1I C3I CONECT O1I 1 C2I CONECT C3I 4 C2I F1I F2I F3I CONECT F1I 1 C3I CONECT F2I 1 C3I CONECT F3I 1 C3I CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HI11 1 C1I CONECT HI12 1 C1I END HET COF 92 HETNAM COF TRIFLUOROACETONYL COENZYME A FORMUL COF C24 H37 F3 N7 O17 P3 S1 RESIDUE COG 46 CONECT C2B 3 N1' N2' N3' CONECT C4B 3 C4A N3' N4' CONECT C4A 3 C4B C5B C8A CONECT C5B 3 C4A C6B H5' CONECT C6B 3 C5B C7B N6' CONECT C7B 3 C6B C8' H7' CONECT C8A 3 C4A N1' C8' CONECT C21 4 O2' H211 H212 H213 CONECT C7' 4 C1' N6' H7'1 H7'2 CONECT C61 4 N6' H611 H612 H613 CONECT C1' 3 C7' C2' C6' CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' O5' CONECT C51 4 O5' H511 H512 H513 CONECT C6' 3 C1' C5' H6' CONECT N1' 2 C2B C8A CONECT N2' 3 C2B HN21 HN22 CONECT N3' 2 C2B C4B CONECT N4' 3 C4B HN41 HN42 CONECT C8' 3 C7B C8A H8' CONECT O2' 2 C21 C2' CONECT O5' 2 C5' C51 CONECT N6' 3 C6B C7' C61 CONECT H5' 1 C5B CONECT H7' 1 C7B CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H6' 1 C6' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H8' 1 C8' END HET COG 46 HETNAM COG 2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLAMINO] HETNAM 2 COG QUINAZOLINE FORMUL COG C18 H21 N5 O2 RESIDUE COH 75 CONECT CO 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 CO C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 CO C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 CO C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 CO C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET COH 75 HETNAM COH PROTOPORPHYRIN IX CONTAINING CO FORMUL COH C34 H32 Co1 N4 O4 RESIDUE COI 19 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET COI 19 HETNAM COI 2-OXO-4-METHYLPENTANOIC ACID FORMUL COI C6 H10 O3 RESIDUE COJ 123 CONECT O44 1 C43 CONECT C13 4 C48 C14 C12 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 O52 CONECT O51 1 C50 CONECT O52 2 C50 H52 CONECT C14 3 C13 C15 N23 CONECT C43 3 O44 O45 C42 CONECT O45 2 C43 H45 CONECT C9 3 C10 N22 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N23 CONECT C12 4 C13 C11 C46 C47 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C18 4 C60 C19 C17 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 O62 CONECT O63 2 C61 H63 CONECT O62 1 C61 CONECT C19 4 C18 N24 C1 H19 CONECT O58 1 C57 CONECT C15 3 C14 C16 C64 CONECT O59 2 C57 H59 CONECT C16 3 C15 C17 N24 CONECT C17 4 C18 C16 C54 C55 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 O58 O59 C56 CONECT C42 4 C43 C41 H421 H422 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C27 C2 H261 H262 CONECT C27 3 C26 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 H29 CONECT C3 4 C30 C2 C4 H31 CONECT C30 4 C3 C31 H301 H302 CONECT C2 4 C25 C26 C3 C1 CONECT C64 4 C15 H641 H642 H643 CONECT N21 3 C1 C4 H21 CONECT N22 2 C9 C6 CONECT N23 2 C14 C11 CONECT N24 2 C19 C16 CONECT C1 4 C19 C2 N21 C20 CONECT C20 4 C1 H201 H202 H203 CONECT C31 4 C30 C32 H311 H312 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C38 C7 H371 H372 CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40 CONECT C8 4 C9 C41 C7 H8 CONECT C41 4 C42 C8 H411 H412 CONECT C7 4 C36 C37 C8 C6 CONECT C32 3 C31 O34 O33 CONECT O34 2 C32 H34 CONECT O33 1 C32 CONECT C4 3 C3 N21 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C7 C5 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H52 1 O52 CONECT H45 1 O45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H63 1 O63 CONECT H19 1 C19 CONECT H59 1 O59 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 O29 CONECT H31 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H21 1 N21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 O40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H34 1 O34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET COJ 123 HETNAM COJ HYDROGENOBYRINIC ACID FORMUL COJ C45 H60 N4 O14 RESIDUE COK 92 CONECT N6A 3 C6A HN61 HN62 CONECT C6A 3 N6A N1A C5A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C6A C4A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A O4B C2B H1' CONECT O4B 2 C1B C4B CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H3 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O8A O9A O7A CONECT O8A 1 P3B CONECT O9A 2 P3B HO9 CONECT O7A 2 P3B HO7 CONECT C4B 4 O4B C3B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H121 H122 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P S49 CONECT S49 2 S1P C50 CONECT C50 4 S49 C51 H501 H502 CONECT C51 4 C50 O52 H511 H512 CONECT O52 2 C51 H52 CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2 1 C2A CONECT H8 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H3' 1 C3B CONECT HO9 1 O9A CONECT HO7 1 O7A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO2 1 O2A CONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT H1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 O52 END HET COK 92 HETSYN COK S-(THIOETHYLHYDROXY)COENZYME A HETNAM COK [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P HETNAM 2 COK HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY- HETNAM 3 COK 4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO)-3-OXOPRO HETNAM 4 COK PYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHA HETNAM 5 COK TE FORMUL COK C23 H40 N7 O17 P3 S2 RESIDUE COL 27 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22A CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 C15 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 S1 C5 H61 H62 CONECT S13 2 C3 C14 CONECT C14 3 S13 C15 N19 CONECT C15 3 C4 C14 C16 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H17 CONECT O18 1 C16 CONECT N19 3 C14 C20 H19 CONECT C20 3 N19 C21 O24 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H22 CONECT O23 1 C21 CONECT O24 1 C20 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H17 1 O17 CONECT H19 1 N19 CONECT H22 1 O22 END HET COL 27 HETNAM COL 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]THIOPYRAN- HETNAM 2 COL 3-CARBOXYLIC ACID FORMUL COL C10 H9 N1 O5 S2 RESIDUE COM 13 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 S2 H21 H22 CONECT S1 2 C1 HS1 CONECT S2 4 C2 O1S O2S O3S CONECT O1S 1 S2 CONECT O2S 1 S2 CONECT O3S 2 S2 HOS3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS1 1 S1 CONECT HOS3 1 O3S END HET COM 13 HETNAM COM 1-THIOETHANESULFONIC ACID FORMUL COM C2 H6 O3 S2 RESIDUE CON 17 CONECT CO 4 N1 N2 N3 N4 CONECT N1 4 CO HN11 HN12 HN13 CONECT N2 4 CO HN21 HN22 HN23 CONECT N3 4 CO HN31 HN32 HN33 CONECT N4 4 CO HN41 HN42 HN43 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 END HET CON 17 HETNAM CON COBALT TETRAAMMINE ION FORMUL CON Co1 H12 N4 3+ RESIDUE COO 93 CONECT C13 4 C11 O1 C1 H13 CONECT C11 4 C13 C14 C12 C15 CONECT C14 4 C11 H141 H142 H143 CONECT C12 4 C11 O6A H121 H122 CONECT O6A 2 C12 P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A H5A CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O2A O1A O5X CONECT O2A 1 P1A CONECT O1A 2 P1A H1A CONECT O5X 2 P1A C5X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT C4X 4 C5X O4X C3X H4X CONECT O4X 2 C4X C1X CONECT C3X 4 C4X O3X C2X H3X CONECT O3X 2 C3X P3X CONECT P3X 4 O3X O9A O7A O8A CONECT O9A 1 P3X CONECT O7A 2 P3X H7A CONECT O8A 2 P3X H2 CONECT C2X 4 C3X O2X C1X H2X CONECT O2X 2 C2X H1 CONECT C1X 4 O4X C2X N9A H1X CONECT N9A 3 C1X C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A H6A1 H6A2 CONECT O1 2 C13 HO1 CONECT C1 3 C13 O2 N1 CONECT O2 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 H51 H52 CONECT C6 4 C5 S1 H61 H62 CONECT S1 2 C6 C7 CONECT C7 3 S1 O4 C8 CONECT O4 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C15 4 C11 H151 H152 H153 CONECT HO1 1 O1 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5A 1 O5A CONECT H1A 1 O1A CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2X 1 C2X CONECT H1 1 O2X CONECT H3X 1 C3X CONECT H7A 1 O7A CONECT H2 1 O8A END HET COO 93 HETNAM COO CROTONYL COENZYME A FORMUL COO C25 H40 N7 O17 P3 S1 RESIDUE COP 69 CONECT C3 3 N4 N3 N2 CONECT C1 3 C10 N2 N1 CONECT C10 3 C1 C5 N9 CONECT C8 3 C7 C11 N9 CONECT C7 3 C8 N6 H7 CONECT C5 3 C10 N4 N6 CONECT C11 4 C8 N12 H111 H112 CONECT C13 3 C18 C14 N12 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 C19 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT C19 3 C16 N20 O19 CONECT C21 4 C24 C27 N20 H21 CONECT C24 3 C21 O24 O25 CONECT C27 4 C21 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N4 2 C3 C5 CONECT N3 3 C3 HN31 HN32 CONECT N2 2 C3 C1 CONECT N1 3 C1 HN11 HN12 CONECT N9 2 C10 C8 CONECT N6 2 C7 C5 CONECT N12 3 C11 C13 HN2 CONECT N20 3 C19 C21 HN0 CONECT O19 1 C19 CONECT O24 1 C24 CONECT O25 2 C24 HO5 CONECT N30 3 C29 C31 HN3 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 3 C31 C38 C34 CONECT C38 3 C33 C37 C39 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT C39 3 C38 O40 O41 CONECT O40 1 C39 CONECT O41 2 C39 HO1 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N12 CONECT HN0 1 N20 CONECT HO5 1 O25 CONECT HN3 1 N30 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT HO1 1 O41 END HET COP 69 HETSYN COP PT523 HETNAM COP N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AM HETNAM 2 COP INO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID FORMUL COP C27 H27 N9 O6 RESIDUE COQ 45 CONECT C2B 3 N1' N2' N3' CONECT C4B 3 C4A N3' N4' CONECT C4A 3 C4B C5B C8A CONECT C5B 3 C4A C6B H5' CONECT C6B 3 C5B C7' N9' CONECT C7' 3 C6B N8' H7' CONECT C8A 3 C4A N1' N8' CONECT C9' 4 C1' N9' H9'1 H9'2 CONECT C1' 3 C9' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' H6' CONECT C31 4 O3' H311 H312 H313 CONECT C51 4 O5' H511 H512 H513 CONECT CN' 4 N9' HCN1 HCN2 HCN3 CONECT N1' 2 C2B C8A CONECT N2' 3 C2B HN21 HN22 CONECT N3' 2 C2B C4B CONECT N4' 3 C4B HN41 HN42 CONECT N8' 2 C7' C8A CONECT N9' 3 C6B C9' CN' CONECT O3' 2 C3' C31 CONECT O5' 2 C5' C51 CONECT H5' 1 C5B CONECT H7' 1 C7' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HCN1 1 CN' CONECT HCN2 1 CN' CONECT HCN3 1 CN' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN41 1 N4' CONECT HN42 1 N4' END HET COQ 45 HETNAM COQ 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO] HETNAM 2 COQ PYRIDO[2,3-D]PYRIMIDINE FORMUL COQ C17 H20 N6 O2 RESIDUE COR 42 CONECT C1 4 C2 C1A H11 H12 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C5 H4 CONECT N4 3 C4 HN41 HN42 CONECT C5 4 C4 C1B H51 H52 CONECT C1A 3 C1 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1B 3 C5 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET COR 42 HETNAM COR 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE FORMUL COR C17 H22 N2 O1 RESIDUE COS 85 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P S'P CONECT S'P 2 S1P HS'P CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HS'P 1 S'P END HET COS 85 HETNAM COS COENZYME A PERSULFIDE FORMUL COS C21 H36 N7 O16 P3 S2 RESIDUE COT 111 CONECT C1T 4 CGT C2T H1T1 H1T2 CONECT CGT 3 C1T C11 C14 CONECT C11 3 CGT C12 C13 CONECT C12 3 C11 N11 C15 CONECT C13 3 C11 C16 HE3 CONECT C14 3 CGT N11 HD1 CONECT N11 3 C12 C14 HNE CONECT C15 3 C12 C17 HZ2 CONECT C16 3 C13 C17 HZ3 CONECT C17 3 C15 C16 HH2 CONECT S 2 C6T C1P CONECT C6T 4 S C4T H6T1 H6T2 CONECT C4T 3 C6T O5T N3T CONECT O5T 1 C4T CONECT N3T 3 C4T C2T HN3T CONECT C2T 4 C1T N3T H2T1 H2T2 CONECT O11 2 PB CGP CONECT PB 4 O11 O12 O13 O14 CONECT O12 2 PB HOB CONECT O13 1 PB CONECT O14 2 PB PA CONECT O3B 2 C3B PC CONECT PA 4 O14 O15 O16 O5B CONECT O15 1 PA CONECT O16 2 PA HOA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B HC51 HC52 CONECT C4B 4 C5B C3B O4B HC4 CONECT C3B 4 O3B C4B C2B HC3 CONECT O2B 2 C2B HO2 CONECT O4B 2 C4B C1B CONECT PC 4 O3B O17 O18 O19 CONECT O17 2 PC HOC1 CONECT O18 2 PC HOC2 CONECT O19 1 PC CONECT C2B 4 C3B O2B C1B HC2 CONECT C1B 4 O4B C2B N9A HC1 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A HC8 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A HCA2 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N3P 3 C4P C2P HN3 CONECT C4P 3 N3P O5P C6P CONECT O5P 1 C4P CONECT C6P 4 C4P C7P H6P1 H6P2 CONECT C7P 4 C6P N8P H7P1 H7P2 CONECT N8P 3 C7P C9P HN8 CONECT C9P 3 N8P OAP CBP CONECT OAP 1 C9P CONECT CBP 4 C9P OCP CDP H11P CONECT OCP 2 CBP HO12 CONECT CDP 4 CBP CGP CEP CFP CONECT CGP 4 O11 CDP H161 H162 CONECT CEP 4 CDP H141 H142 H143 CONECT CFP 4 CDP H151 H152 H153 CONECT C2P 4 N3P C1P H2P1 H2P2 CONECT C1P 4 S C2P H1P1 H1P2 CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT HE3 1 C13 CONECT HD1 1 C14 CONECT HNE 1 N11 CONECT HZ2 1 C15 CONECT HZ3 1 C16 CONECT HH2 1 C17 CONECT H6T1 1 C6T CONECT H6T2 1 C6T CONECT HN3T 1 N3T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT HOB 1 O12 CONECT HOA 1 O16 CONECT HC51 1 C5B CONECT HC52 1 C5B CONECT HC4 1 C4B CONECT HC3 1 C3B CONECT HO2 1 O2B CONECT HOC1 1 O17 CONECT HOC2 1 O18 CONECT HC2 1 C2B CONECT HC1 1 C1B CONECT HC8 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HCA2 1 C2A CONECT HN3 1 N3P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT H7P1 1 C7P CONECT H7P2 1 C7P CONECT HN8 1 N8P CONECT H11P 1 CBP CONECT HO12 1 OCP CONECT H161 1 CGP CONECT H162 1 CGP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H151 1 CFP CONECT H152 1 CFP CONECT H153 1 CFP CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P END HET COT 111 HETNAM COT COA-S-ACETYL TRYPTAMINE FORMUL COT C33 H48 N9 O17 P3 S1 RESIDUE COU 17 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 O2 CONECT O1 1 C1 CONECT O2 2 C1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET COU 17 HETSYN COU 2H-1-BENZOPYRAN-2-ONE HETNAM COU COUMARIN FORMUL COU C9 H6 O2 RESIDUE COX 36 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 C10 CONECT C8 3 C7 C9 O3 CONECT C9 4 C8 H91 H92 H93 CONECT O3 2 C8 N2 CONECT N2 2 O3 C10 CONECT C10 3 C7 N2 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET COX 36 HETSYN COX VALDECOXIB HETNAM COX 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE FORMUL COX C16 H14 N2 O3 S1 RESIDUE COY 212 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 4 N22 C5 C7 H66 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 4 N23 C10 C12 H111 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 4 N24 C15 C17 H116 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 4 N24 C1 C18 H119 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C5M C6B CONECT C5M 4 C5B HM51 HM52 HM53 CONECT C6B 3 C5B C6M C7B CONECT C6M 4 C6B HM61 HM62 HM63 CONECT C7B 3 C8B C6B H7B CONECT C71 4 C72 N9A H711 H712 CONECT C72 4 C71 C73 H721 H722 CONECT C73 4 C72 C74 H731 H732 CONECT C74 4 C73 C75 H741 H742 CONECT C75 4 CO C74 H751 H752 CONECT N6A 3 C6A H6A1 H6A2 CONECT C6A 3 N6A C5A N1A CONECT C5A 3 C6A N7A C4A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C71 C8A C4A CONECT C4A 3 C5A N9A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H66 1 C6 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H116 1 C16 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H119 1 C19 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HM61 1 C6M CONECT HM62 1 C6M CONECT HM63 1 C6M CONECT H7B 1 C7B CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT H2A 1 C2A END HET COY 212 HETNAM COY CO-(ADENIN-9-YL-PENTYL)-COBALAMIN FORMUL COY C72 H106 Co1 N18 O14 P1 RESIDUE COZ 84 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P HS1 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HS1 1 S1P END HET COZ 84 HETNAM COZ COENZYME A FORMUL COZ C21 H36 N7 O16 P3 S1 RESIDUE CP 12 CONECT N 3 C HN1 HN2 CONECT C 3 N O O4P CONECT O 1 C CONECT O4P 2 C P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN1 1 N CONECT HN2 1 N CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET CP 12 HETNAM CP PHOSPHORIC ACID MONO(FORMAMIDE)ESTER FORMUL CP C1 H4 N1 O5 P1 RESIDUE CP0 81 CONECT N1 2 C13 C2 CONECT N4 3 C3 C23 C5 CONECT O1 1 C37 CONECT O2 2 C10 C37 CONECT O18 1 C23 CONECT O19 2 C17 C21 CONECT O22 1 C21 CONECT O23 2 C20 H23 CONECT C13 3 N1 C8 C12 CONECT C10 3 O2 C9 C11 CONECT C14 3 C3 C15 H14 CONECT C6 3 C7 C2 C5 CONECT C8 3 C13 C7 C9 CONECT C7 3 C6 C8 C31 CONECT C37 3 O1 O2 N2 CONECT C3 3 N4 C14 C2 CONECT C9 3 C10 C8 H9 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C2 3 N1 C6 C3 CONECT C16 3 C15 C23 C17 CONECT C15 3 C14 C16 C20 CONECT C23 3 N4 O18 C16 CONECT C17 4 O19 C16 H171 H172 CONECT C5 4 N4 C6 H51 H52 CONECT C21 3 O19 O22 C20 CONECT C28 4 C20 C33 H281 H282 CONECT C20 4 O23 C15 C21 C28 CONECT C31 4 C7 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C28 H331 H332 H333 CONECT N2 3 C37 C22 C26 CONECT N3 3 C24 C29 C35 CONECT C25 4 C24 C26 H251 H252 CONECT C22 4 N2 C36 H221 H222 CONECT C24 4 N3 C25 C36 H24 CONECT C26 4 N2 C25 H261 H262 CONECT C29 4 N3 C34 H291 H292 CONECT C34 4 C29 C30 H341 H342 CONECT C35 4 N3 C27 H351 H352 CONECT C27 4 C35 C30 H271 H272 CONECT C30 4 C34 C27 H301 H302 CONECT C36 4 C22 C24 H11A H12A CONECT H23 1 O23 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H11A 1 C36 CONECT H12A 1 C36 END HET CP0 81 HETSYN CP0 IRINOTECAN, CPT-11 HETNAM CP0 (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAH HETNAM 2 CP0 YDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL HETNAM 3 CP0 1,4'-BIPIPERIDINE-1'-CARBOXYLATE FORMUL CP0 C33 H38 N4 O6 RESIDUE CP1 37 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' C1' H1' CONECT C1' 4 N1' H1'1 H1'2 H1'3 CONECT N1 3 C8' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET CP1 37 HETNAM CP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE FORMUL CP1 C11 H17 N5 O4 RESIDUE CP2 11 CONECT CL1 1 C2 CONECT C2 4 CL1 C3 HC21 HC22 CONECT C3 4 C2 C4 CL5 HC31 CONECT C4 4 C3 HC41 HC42 HC43 CONECT CL5 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 END HET CP2 11 HETNAM CP2 1,2-DICHLORO-PROPANE FORMUL CP2 C3 H6 Cl2 RESIDUE CP3 92 CONECT O2R 2 C63 HOR CONECT C63 3 O2R O1R C62 CONECT O1R 1 C63 CONECT C62 4 C63 C61 H621 H622 CONECT C61 4 C62 C18 H611 H612 CONECT C18 3 C61 C19 C17 CONECT C19 3 C18 N24 C20 CONECT N24 3 C19 C16 HN4 CONECT C20 4 C19 C1 H201 H202 CONECT C1 3 C20 N21 C2 CONECT C17 3 C18 C86 C16 CONECT C86 4 C17 H861 H862 H863 CONECT C16 3 N24 C17 C15 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 N23 C13 CONECT N23 3 C14 C11 HN3 CONECT C13 3 C14 C51 C12 CONECT C51 4 C13 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 O2M O1M CONECT O2M 2 C53 HOM CONECT O1M 1 C53 CONECT C12 3 C13 C81 C11 CONECT C81 4 C12 H811 H812 H813 CONECT C11 3 N23 C12 C10 CONECT C10 4 C11 C6 H101 H102 CONECT C6 3 C10 N22 C7 CONECT N22 3 C6 C9 HN2 CONECT C7 3 C6 C7A C8 CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT C8 3 C7 C41 C9 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O28 O18 CONECT O28 2 C43 HO8 CONECT O18 1 C43 CONECT C9 3 N22 C8 C5 CONECT C5 4 C9 C4 H51 H52 CONECT C4 3 C5 N21 C3 CONECT N21 3 C1 C4 HN1 CONECT C3 3 C4 C2 C31 CONECT C2 3 C1 C3 C2A CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C31 4 C3 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 O13 O23 CONECT O13 1 C33 CONECT O23 2 C33 HO3 CONECT HOR 1 O2R CONECT H621 1 C62 CONECT H622 1 C62 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HN4 1 N24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN3 1 N23 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT HOM 1 O2M CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N22 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HO8 1 O28 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N21 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HO3 1 O23 END HET CP3 92 HETNAM CP3 COPROPORPHYRIN III FORMUL CP3 C36 H44 N4 O8 RESIDUE CP4 58 CONECT C0 3 C1 C2 C3 CONECT C1 3 C0 N4 C5 CONECT C2 3 C0 C6 H2 CONECT C3 3 C0 C7 H3 CONECT N4 3 C1 C6 HN4 CONECT C5 3 C1 C8 H5 CONECT C6 3 C2 N4 C9 CONECT C7 3 C3 C8 CL10 CONECT C8 3 C5 C7 H8 CONECT C9 3 C6 N11 O12 CONECT CL10 1 C7 CONECT N11 3 C9 C13 H11 CONECT O12 1 C9 CONECT C13 4 N11 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 O24 CONECT C23 3 C22 N25 C26 CONECT O24 1 C22 CONECT N25 3 C23 C27 H25 CONECT C26 3 C23 C28 H26 CONECT C27 3 N25 C28 C29 CONECT C28 3 C26 C27 C30 CONECT C29 3 C27 C31 H29 CONECT C30 3 C28 C32 H30 CONECT C31 3 C29 C32 H31 CONECT C32 3 C30 C31 CL33 CONECT CL33 1 C32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 N21 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET CP4 58 HETSYN CP4 CP-526423; 1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)ET HETSYN 2 CP4 HOXY)ETHANE HETNAM CP4 BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLEN HETNAM 2 CP4 E GLYCOL FORMUL CP4 C24 H24 Cl2 N4 O4 RESIDUE CP5 21 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 C9 CONECT C8 3 C7 O1 H8 CONECT C9 3 C7 O4 O5 CONECT O1 2 C8 P1 CONECT P1 3 O1 O2 O3 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O4 1 C9 CONECT O5 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 END HET CP5 21 HETNAM CP5 (2Z)-3-{[OXIDO(OXO)PHOSPHINO]OXY}-2-PHENYLACRYLATE FORMUL CP5 C9 H6 O5 P1 1- RESIDUE CP6 30 CONECT N1 2 C2 C3 CONECT C2 3 N1 N6 N14 CONECT C3 3 N1 C4 N13 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 N6 C15 CONECT N6 2 C2 C5 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 CL1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N13 3 C3 H131 H132 CONECT N14 3 C2 H141 H142 CONECT C15 4 C5 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT CL1 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET CP6 30 HETSYN CP6 PYRIMETHAMINE HETNAM CP6 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE FORMUL CP6 C12 H13 Cl1 N4 RESIDUE CP7 30 CONECT N1 2 C2 C3 CONECT C2 3 N1 N6 N14 CONECT C3 3 N1 C4 N13 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 N6 C15 CONECT N6 2 C2 C5 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N13 3 C3 H131 H132 CONECT N14 3 C2 H141 H142 CONECT C15 4 C5 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET CP7 30 HETNAM CP7 6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE FORMUL CP7 C12 H14 N4 RESIDUE CP8 46 CONECT C1 3 C2 N3 C4 CONECT C2 3 C1 C5 C6 CONECT N3 3 C1 S7 C8 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C10 H5 CONECT C6 4 C2 S7 H6C1 H6C2 CONECT S7 4 N3 C6 O11 O12 CONECT C8 4 N3 H8C1 H8C2 H8C3 CONECT C9 3 C4 C10 H9 CONECT C10 3 C5 C9 C13 CONECT O11 1 S7 CONECT O12 1 S7 CONECT C13 4 C10 C14 O15 H13 CONECT C14 4 C13 N16 H141 H142 CONECT O15 2 C13 C17 CONECT N16 3 C14 C18 C19 CONECT C17 4 O15 C19 H171 H172 CONECT C18 4 N16 C20 H181 H182 CONECT C19 3 N16 C17 O21 CONECT C20 3 C18 C22 C23 CONECT O21 1 C19 CONECT C22 3 C20 C24 H22 CONECT C23 3 C20 C25 H23 CONECT C24 3 C22 C26 H24 CONECT C25 3 C23 C26 H25 CONECT C26 3 C24 C25 H26 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET CP8 46 HETSYN CP8 CP-271485; (6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DI HETSYN 2 CP8 HYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE HETNAM CP8 2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'- HETNAM 2 CP8 ETHOXY [1,1'-BIPHENYL]-4-YL)-4-OXOBUTANOIC ACID FORMUL CP8 C19 H20 N2 O4 S1 RESIDUE CP9 43 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 O27 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 C5 C9 CONECT C5 3 S1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 N3 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C14 C18 C21 CONECT C18 3 N17 N19 C26 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 C25 CONECT C21 3 N17 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT C26 4 C18 H261 H262 H263 CONECT O27 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET CP9 43 HETSYN CP9 CP-94,707 HETNAM CP9 3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BE HETNAM 2 CP9 NZOTHIAZOL-2-ONE FORMUL CP9 C21 H16 N4 O1 S1 RESIDUE CPA 62 CONECT P 4 O1P O2P O3D O5B CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5D 2 C5X HO5C CONECT C5X 4 O5D C4X H51C H52C CONECT C4X 4 C5X O4D C3X H4D CONECT O4D 2 C4X C1X CONECT C3X 4 C4X O3D C2X H3D CONECT O3D 2 P C3X CONECT C2X 4 C3X C1X H21C H22C CONECT C1X 4 O4D C2X N1C H1D CONECT N1C 3 C1X CC2 CC6 CONECT CC2 3 N1C N3C O2C CONECT N3C 2 CC2 CC4 CONECT CC4 3 N3C CC5 N4C CONECT CC5 3 CC4 CC6 H5C CONECT CC6 3 N1C CC5 H6C CONECT O2C 1 CC2 CONECT N4C 3 CC4 H41C H42C CONECT O5B 2 P C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B C1B H21A H22A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT HOP2 1 O2P CONECT HO5C 1 O5D CONECT H51C 1 C5X CONECT H52C 1 C5X CONECT H4D 1 C4X CONECT H3D 1 C3X CONECT H21C 1 C2X CONECT H22C 1 C2X CONECT H1D 1 C1X CONECT H5C 1 CC5 CONECT H6C 1 CC6 CONECT H41C 1 N4C CONECT H42C 1 N4C CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H21A 1 C2B CONECT H22A 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A END HET CPA 62 HETNAM CPA 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE FORMUL CPA C19 H25 N8 O9 P1 RESIDUE CPB 48 CONECT C1 4 N1 H11 H12 H13 CONECT N1 3 C1 C16 C12 CONECT C16 4 N1 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 C8 H141 CONECT C13 4 C14 C12 O3 H131 CONECT C12 4 N1 C13 H121 H122 CONECT C8 3 C14 C9 C7 CONECT C9 3 C8 O1 C10 CONECT O1 2 C9 C2 CONECT C2 3 O1 C3 C21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 O4 C10 CONECT O4 1 C4 CONECT C10 3 C9 C4 C5 CONECT C5 3 C10 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C5 C7 H61 CONECT C7 3 C8 C6 O7 CONECT O7 2 C7 HO7 CONECT C21 3 C2 C22 C26 CONECT C22 3 C21 CL1 C23 CONECT CL1 1 C22 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT O3 2 C13 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H131 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H31 1 C3 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT HO7 1 O7 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT HO3 1 O3 END HET CPB 48 HETSYN CPB FLAVOPIRIDOL HETNAM CPB 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL HETNAM 2 CPB -PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE FORMUL CPB C21 H20 Cl1 N1 O5 RESIDUE CPC 20 CONECT N 3 CN CA H CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N CB CG1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CA CB HG13 HG12 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HB 1 CB CONECT HG13 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET CPC 20 HETNAM CPC 2-METHYL-1-METHYLAMINO-CYCLOPROPANE CARBOXYLIC ACID FORMUL CPC C6 H11 N1 O2 RESIDUE CPD 84 CONECT C1 4 C2 CL1 CL2 H1 CONECT C2 3 C1 N1 O1 CONECT C3 4 C4 C5 N1 H3 CONECT C4 4 C3 O2 H41 H42 CONECT C5 4 C3 C6 O5 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 N2 CONECT C12 4 C13 P H121 H122 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C16 C17 N3 CONECT C19 3 C20 N3 O8 CONECT C20 4 C19 F1 F2 F3 CONECT C21 3 N4 N5 O7 CONECT C22 4 C23 N5 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C25 N4 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N6 H261 H262 CONECT C27 4 N6 H271 H272 H273 CONECT C28 4 N6 H281 H282 H283 CONECT N1 3 C2 C3 HN1 CONECT N2 3 C11 O3 O4 CONECT N3 3 C18 C19 HN3 CONECT N4 3 C21 C24 P CONECT N5 3 C21 C22 HN5 CONECT N6 3 C26 C27 C28 CONECT O1 1 C2 CONECT O2 2 C4 HO2 CONECT O3 1 N2 CONECT O4 1 N2 CONECT O5 2 C5 P CONECT O6 1 P CONECT O7 1 C21 CONECT O8 1 C19 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT F1 1 C20 CONECT F2 1 C20 CONECT F3 1 C20 CONECT P 4 C12 N4 O5 O6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HO2 1 O2 END HET CPD 84 HETNAM CPD [1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-UREIDO]-[4-(2,2,2-T HETNAM 2 CPD RIFLUORO-ACETYLAMINO)-BENZYL]PHOSPHINIC ACID-2-(2,2-DIH HETNAM 3 CPD YDRO-ACETYLAMINO)-3-HYDROXY-1-(4-NITROPHENYL)-PROPYL ES HETNAM 4 CPD TER FORMUL CPD C28 H36 Cl2 F3 N6 O8 P1 RESIDUE CPF 42 CONECT O2 2 C3 HO2 CONECT C3 3 O2 O1 C2 CONECT O1 1 C3 CONECT C2 3 C3 C1 C4 CONECT C1 3 C2 N1 H1 CONECT N1 3 C1 C10 C11 CONECT C10 3 N1 C9 C5 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 N2 C7 CONECT N2 3 C8 C17 C14 CONECT C17 4 N2 C16 H171 H172 CONECT C16 4 C17 N3 H161 H162 CONECT N3 3 C16 C15 HN3 CONECT C15 4 N3 C14 H151 H152 CONECT C14 4 N2 C15 H141 H142 CONECT C7 3 C8 F1 C6 CONECT F1 1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 C4 CONECT C4 3 C2 C5 O3 CONECT O3 1 C4 CONECT C11 4 N1 C12 C13 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C11 C12 H131 H132 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET CPF 42 HETNAM CPF 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYD HETNAM 2 CPF ROQUINOLINE-3-CARBOXYLIC ACID FORMUL CPF C17 H18 F1 N3 O3 RESIDUE CPG 38 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOP2 CONECT O3A 2 PA HOP3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2A CONECT HOP3 1 O3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET CPG 38 HETNAM CPG GUANOSINE-5'-PHOSPHATE FORMUL CPG C10 H14 N5 O8 P1 RESIDUE CPH 52 CONECT C1 3 O1 C9A C2 CONECT O1 2 C1 HO1 CONECT C9A 3 C1 C4A C9 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C4A H41 H42 CONECT C4A 3 C9A C4 C10 CONECT C10 4 C4A C5A H101 H102 CONECT C5A 3 C10 C5 C8A CONECT C5 3 C5A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CC7 C8 CONECT CC7 4 C7 H71 H72 H73 CONECT C8 3 C7 O8 C8A CONECT O8 2 C8 HO8 CONECT C8A 3 C5A C8 C9 CONECT C9 3 C9A C8A O9 CONECT O9 1 C9 CONECT C1' 4 C3 O1' C2' H1' CONECT O1' 2 C1' CME CONECT CME 4 O1' H11 H12 H13 CONECT C2' 3 C1' O2' C3' CONECT O2' 1 C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4 CONECT C5' 4 C4' H51 H52 H53 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 CC7 CONECT H72 1 CC7 CONECT H73 1 CC7 CONECT HO8 1 O8 CONECT H1' 1 C1' CONECT H11 1 CME CONECT H12 1 CME CONECT H13 1 CME CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT HO4 1 O4' CONECT H51 1 C5' CONECT H52 1 C5' CONECT H53 1 C5' END HET CPH 52 HETNAM CPH 1,8-DIHYDROXY-7-METHYL-3-(1,3,4-TRIHYDROXY-2-OXO-PENTYL HETNAM 2 CPH )-3,10-DIHYDRO-2H-ANTHRACEN-9-ONE FORMUL CPH C21 H24 O7 RESIDUE CPI 20 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 C H6 CONECT C 3 C6 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET CPI 20 HETNAM CPI 6-CARBOXYPIPERIDINE FORMUL CPI C6 H11 N1 O2 RESIDUE CPJ 54 CONECT O31 2 C29 H31 CONECT C29 3 O31 O30 C26 CONECT O30 1 C29 CONECT C26 4 C29 O27 C32 O25 CONECT O27 2 C26 C28 CONECT C28 4 O27 C23 H281 H282 CONECT C32 4 C26 H321 H322 H323 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 H241 H242 CONECT C23 4 C28 C24 O22 H23 CONECT O22 2 C23 C20 CONECT C20 3 O22 O21 N17 CONECT O21 1 C20 CONECT N17 3 C20 C16 H17 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT N14 3 C15 C12 H14 CONECT C12 3 N14 O13 O11 CONECT O13 1 C12 CONECT O11 2 C12 C3 CONECT C3 4 O11 C2 C4 H3 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 C6 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 C6 CONECT C6 4 O1 O5 C10 C7 CONECT C10 4 C6 H101 H102 H103 CONECT C7 3 C6 O8 O9 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT H31 1 O31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 N14 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO8 1 O8 END HET CPJ 54 HETNAM CPJ BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCA HETNAM 2 CPJ RBAMOYL}-ETHANE FORMUL CPJ C16 H24 N2 O12 RESIDUE CPK 58 CONECT O30 2 C29 H30 CONECT C29 3 O30 O31 C26 CONECT O31 1 C29 CONECT C26 4 C29 O27 C32 O25 CONECT O27 2 C26 C28 CONECT C28 4 O27 C23 H281 H282 CONECT C32 4 C26 H321 H322 H323 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 H241 H242 CONECT C23 4 C28 C24 O22 H23 CONECT O22 2 C23 C20 CONECT C20 3 O22 O21 N17 CONECT O21 1 C20 CONECT N17 3 C20 C16 C18 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N14 H191 H192 CONECT N14 3 C15 C19 C12 CONECT C12 3 N14 O13 O11 CONECT O13 1 C12 CONECT O11 2 C12 C3 CONECT C3 4 O11 C2 C4 H3 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 C6 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 C6 CONECT C6 4 O1 O5 C10 C7 CONECT C10 4 C6 H101 H102 H103 CONECT C7 3 C6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT H30 1 O30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO9 1 O9 END HET CPK 58 HETNAM CPK BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCAR HETNAM 2 CPK BONYL}-PIPERAZINE FORMUL CPK C18 H26 N2 O12 RESIDUE CPL 132 CONECT C1 4 C2 O3P HC11 HC12 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 O3 HC31 HC32 CONECT C4 4 C5 O4P HC41 HC42 CONECT C5 4 C4 N HC51 HC52 CONECT C6 4 N HC61 HC62 HC63 CONECT C7 4 N HC71 HC72 HC73 CONECT C8 4 N HC81 HC82 HC83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET CPL 132 HETSYN CPL PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE HETNAM CPL 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL CPL C42 H80 N1 O8 P1 RESIDUE CPM 32 CONECT CA1 4 CA S HA11 HA12 CONECT CA 4 CA1 C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT S 4 CA1 N1 N2 CM CONECT N1 2 S HN1 CONECT N2 2 S HN2 CONECT CM 4 S HM1 HM2 HM3 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET CPM 32 HETNAM CPM S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE FORMUL CPM C11 H16 N2 O2 S1 RESIDUE CPN 35 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N1 3 C8' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET CPN 35 HETNAM CPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE FORMUL CPN C10 H16 N5 O4 1+ RESIDUE CPO 108 CONECT C1 3 C2 O1 N3 CONECT C2 4 C1 C3 N2 H21 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 3 C5 C6 O2 CONECT C6 3 N1 O3 C16 CONECT O1 1 C1 CONECT N2 3 C2 C7 HN21 CONECT O2 2 N1 FE CONECT O3 2 C6 FE CONECT C7 3 N2 C8 O4 CONECT C8 4 C7 C9 N3 H81 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N4 H111 H112 CONECT O4 1 C7 CONECT N3 3 C1 C8 HN31 CONECT C12 4 C13 H121 H122 H123 CONECT C13 3 C12 C14 C16 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O5 H151 H152 CONECT O5 2 C15 H05 CONECT C16 3 C6 C13 H161 CONECT N4 3 C11 C17 O7 CONECT C17 3 N4 C18 O8 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 CJ' CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 O6 H211 H212 CONECT O6 2 C21 C23 CONECT O7 2 FE N4 CONECT O8 2 FE C17 CONECT C23 3 O6 C24 O10 CONECT C24 4 C23 C25 N6 H241 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N5 H271 H272 CONECT N5 3 C27 C28 O11 CONECT C28 3 N5 C29 O12 CONECT C29 3 C28 C30 H292 CONECT C30 3 C29 C31 C33 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 O9 H321 H322 CONECT O9 2 C32 H09 CONECT O10 1 C23 CONECT O11 2 FE N5 CONECT O12 2 FE C28 CONECT C33 4 C30 H331 H332 H333 CONECT N6 3 C24 C34 HN61 CONECT C34 3 N6 O13 C35 CONECT O13 1 C34 CONECT C35 4 C34 H351 H352 H353 CONECT CJ' 4 C19 H191 H192 H193 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN21 1 N2 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN31 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H05 1 O5 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H09 1 O9 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HN61 1 N6 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H191 1 CJ' CONECT H192 1 CJ' CONECT H193 1 CJ' END HET CPO 108 HETNAM CPO COPROGEN FORMUL CPO C35 H53 Fe1 N6 O13 RESIDUE CPP 20 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 C4' H2 CONECT C3 4 C2 H31 H32 H33 CONECT C1' 4 C2' C3' C4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C1' C2' H3'1 H3'2 CONECT C4' 4 C2 C1' H4'1 H4'2 CONECT O1 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET CPP 20 HETNAM CPP 2-CYCLOPROPYLMETHYLENEPROPANAL FORMUL CPP C7 H12 O1 RESIDUE CPQ 135 CONECT C1 4 C2 C12 H11 H12 CONECT C2 4 C1 C11 C15 C19 CONECT C3 4 C4 C19 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 C9 C10 CONECT C6 4 C5 C7 C18 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C5 C8 C20 H9 CONECT C10 4 C5 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT C12 4 C1 C13 H121 H122 CONECT C13 4 C12 C14 O2 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C2 C14 C16 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C6 C17 C19 H18 CONECT C19 4 C2 C3 C18 H19 CONECT C20 4 C9 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C57 H231 H232 CONECT O2 2 C13 HO2 CONECT O4 2 C4 HO4 CONECT C57 3 C23 N59 O58 CONECT N59 3 C57 C74 C68 CONECT C74 4 N59 C75 H741 H742 CONECT C75 4 C74 C76 H751 H752 CONECT C76 4 C75 N77 H761 H762 CONECT N77 3 C76 C78 H771 CONECT C78 3 N77 C80 O79 CONECT C80 4 C78 O86 C81 H801 CONECT O86 2 C80 H861 CONECT C81 4 C80 O87 C82 H811 CONECT O87 2 C81 H871 CONECT C82 4 C81 O88 C83 H821 CONECT O88 2 C82 H881 CONECT C83 4 C82 O89 C84 H831 CONECT O89 2 C83 H891 CONECT C84 4 C83 O85 H841 H842 CONECT O85 2 C84 H851 CONECT O79 1 C78 CONECT C68 4 N59 C69 H681 H682 CONECT C69 4 C68 C70 H691 H692 CONECT C70 4 C69 N71 H701 H702 CONECT N71 3 C70 C72 H711 CONECT C72 3 N71 C90 O73 CONECT C90 4 C72 O96 C91 H901 CONECT O96 2 C90 H961 CONECT C91 4 C90 O97 C92 H911 CONECT O97 2 C91 H971 CONECT C92 4 C91 O98 C93 H921 CONECT O98 2 C92 H981 CONECT C93 4 C92 O99 C94 H931 CONECT O99 2 C93 H991 CONECT C94 4 C93 O95 H941 H942 CONECT O95 2 C94 H951 CONECT O73 1 C72 CONECT O58 1 C57 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H771 1 N77 CONECT H801 1 C80 CONECT H861 1 O86 CONECT H811 1 C81 CONECT H871 1 O87 CONECT H821 1 C82 CONECT H881 1 O88 CONECT H831 1 C83 CONECT H891 1 O89 CONECT H841 1 C84 CONECT H842 1 C84 CONECT H851 1 O85 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H711 1 N71 CONECT H901 1 C90 CONECT H961 1 O96 CONECT H911 1 C91 CONECT H971 1 O97 CONECT H921 1 C92 CONECT H981 1 O98 CONECT H931 1 C93 CONECT H991 1 O99 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H951 1 O95 END HET CPQ 135 HETSYN CPQ DEOXY-BIGCHAP HETNAM CPQ N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE FORMUL CPQ C42 H75 N3 O15 RESIDUE CPR 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 CL N1 CONECT CL 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET CPR 36 HETNAM CPR 6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE FORMUL CPR C10 H13 Cl1 N4 O7 P1 1+ RESIDUE CPS 100 CONECT C1 4 C2 C12 H11 H12 CONECT C2 4 C1 C11 C15 C19 CONECT C3 4 C4 C19 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 C9 C10 CONECT C6 4 C5 C7 C18 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C5 C8 C20 H9 CONECT C10 4 C5 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT C12 4 C1 C13 H121 H122 CONECT C13 4 C12 C14 O2 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C2 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 O3 H17 CONECT C18 4 C6 C17 C19 H18 CONECT C19 4 C2 C3 C18 H19 CONECT C20 4 C9 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 N1 O1 CONECT C25 4 C26 N1 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N2 H271 H272 CONECT C28 4 N2 H281 H282 H283 CONECT C29 4 N2 H291 H292 H293 CONECT C30 4 C31 N2 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 S H321 H322 CONECT N1 3 C24 C25 HN1 CONECT N2 4 C27 C28 C29 C30 CONECT O1 1 C24 CONECT O2 2 C13 HO2 CONECT O3 2 C17 HO3 CONECT O4 2 C4 HO4 CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 1 S CONECT S 4 C32 O1S O2S O3S CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET CPS 100 HETSYN CPS CHAPS HETNAM CPS 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONA HETNAM 2 CPS TE FORMUL CPS C32 H58 N2 O7 S1 RESIDUE CPT 9 CONECT PT1 2 N1 N2 CONECT N1 4 PT1 H11 H12 H13 CONECT N2 4 PT1 H21 H22 H23 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H13 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H23 1 N2 END HET CPT 9 HETSYN CPT CIS-DIAMMINE-PLATINUM(II) HETNAM CPT CIS-PLATINUM-(NH3)2 FORMUL CPT H6 N2 Pt1 RESIDUE CPU 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT N1 3 C9 C10 HN1 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 4 N1 C8 H92 H91 CONECT C10 3 N1 O1 N2 CONECT O1 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET CPU 43 HETNAM CPU N-CYCLOHEXYL-N'-(PROPYL)PHENYL UREA FORMUL CPU C16 H24 N2 O1 RESIDUE CPV 48 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CB1 HH CONECT OH 2 CH HO CONECT CB1 4 CH CA' HB11 HB12 CONECT CA' 4 CB1 CB' C HA' CONECT CB' 4 CA' CG1 CG2 HB' CONECT CG1 4 CB' HG11 HG12 HG13 CONECT CG2 4 CB' HG21 HG22 HG23 CONECT C 3 CA' O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA' 1 CA' CONECT HB' 1 CB' CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET CPV 48 HETNAM CPV 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACI HETNAM 2 CPV D FORMUL CPV C15 H29 N1 O3 RESIDUE CPW 30 CONECT C1 4 N1 C9 H11 H12 CONECT N1 3 C1 C2 C3 CONECT C2 3 N1 N2 O1 CONECT N2 3 C2 C5 HN2 CONECT C3 3 N1 C4 C6 CONECT O1 1 C2 CONECT C4 3 C3 C5 C8 CONECT C5 3 N2 C4 O2 CONECT O2 1 C5 CONECT C6 4 C3 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C4 C7 H81 H82 CONECT C9 4 C1 C10 N3 H9 CONECT C10 3 C9 O3 O4 CONECT O3 2 C10 HO3 CONECT O4 1 C10 CONECT N3 3 C9 HN31 HN32 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO3 1 O3 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET CPW 30 HETNAM CPW (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[ HETNAM 2 CPW E]PYRIMIDIN-1-YL) PROIONIC ACID FORMUL CPW C10 H13 N3 O4 RESIDUE CPX 70 CONECT O27 1 C26 CONECT C17 4 C16 C12 H171 H172 CONECT C16 4 C17 C12 H161 H162 CONECT C12 4 C17 C16 C10 H12 CONECT C26 3 O27 N4 N3 CONECT N4 3 C26 C29 HN4 CONECT C29 4 N4 C30 C28 H29 CONECT C30 4 C29 C32 H301 H302 CONECT C32 4 C30 C31 H321 H322 CONECT C31 4 C32 C28 H311 H312 CONECT C28 4 C29 C31 H281 H282 CONECT N3 3 C26 C13 HN3 CONECT C13 4 N3 C19 C14 H13 CONECT C19 4 C13 C22 C18 H19 CONECT C22 4 C19 H221 H222 H223 CONECT C18 4 C19 H181 H182 H183 CONECT C14 3 C13 O15 N2 CONECT O15 1 C14 CONECT N2 3 C14 C6 C7 CONECT C6 4 N2 C8 C25 H6 CONECT C8 4 C6 C9 N1 H8 CONECT C9 4 C8 C7 H91 H92 CONECT C7 4 N2 C9 H71 H72 CONECT N1 3 C8 C10 HN1 CONECT C10 3 C12 N1 O11 CONECT O11 1 C10 CONECT C25 4 C6 C24 C23 C20 CONECT C24 3 C25 O5 H24 CONECT O5 1 C24 CONECT C23 4 C25 C21 H231 H232 CONECT C21 4 C23 C20 H211 H212 CONECT C20 4 C25 C21 H201 H202 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H12 1 C12 CONECT HN4 1 N4 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 END HET CPX 70 HETNAM CPX N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO HETNAM 2 CPX }-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDIN HETNAM 3 CPX YL]CYCLOPROPANECARBOXAMIDE FORMUL CPX C24 H38 N4 O4 RESIDUE CPY 43 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 4 CG CE2 HD21 HD22 CONECT CE1 4 CD1 CZ HE11 HE12 CONECT CE2 4 CD2 CZ HE21 HE22 CONECT CZ 4 CE1 CE2 HCZ1 HCZ2 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH N1 HM1 HM2 CONECT N1 3 CM C2 C6 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 N1 C5 HC6 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HCZ1 1 CZ CONECT HCZ2 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET CPY 43 HETNAM CPY 1-(3-AMINO-4-CYCLOHEXYL-2-HYDROXYBUTYL)PYRIDIN-2(1H)-ON HETNAM 2 CPY E FORMUL CPY C15 H24 N2 O2 RESIDUE CPZ 19 CONECT C11 3 C10 C6 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 CL CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 C4 CONECT C4 3 C6 C2 N3 CONECT C2 3 C4 N1 H2 CONECT N1 2 C2 C5 CONECT C5 3 N1 N3 H5 CONECT N3 3 C4 C5 HN3 CONECT CL 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN3 1 N3 END HET CPZ 19 HETNAM CPZ 4-(4-CHLOROPHENYL)IMIDAZOLE FORMUL CPZ C9 H7 Cl1 N2 RESIDUE CQA 47 CONECT C1 3 C2 C6 CL CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 N2 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N1 H9 CONECT N1 2 C5 C9 CONECT CL 1 C1 CONECT N2 3 C7 C10 HN2 CONECT C10 3 N2 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT O 2 C13 HO CONECT C16 4 C14 N3 H161 H162 CONECT N3 3 C16 C17 C19 CONECT C17 4 N3 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT HO 1 O CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CQA 47 HETSYN CQA AMODIAQUINE, FLAVOQUINE HETNAM CQA 4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHY HETNAM 2 CQA L]PHENOL FORMUL CQA C20 H22 Cl1 N3 O1 RESIDUE CQP 51 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C30 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C29 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 C8 CONECT C8 4 O7 C10 C31 H8 CONECT C10 4 C8 N10 H101 H102 CONECT N10 3 C10 C13 H10 CONECT C13 4 N10 C14 C31 H13 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 S16 H15 CONECT S16 4 N15 O17 O18 C19 CONECT O17 1 S16 CONECT O18 1 S16 CONECT C19 3 S16 C20 C28 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C23 C27 CONECT C29 3 C5 C30 H29 CONECT C31 4 C8 C13 H311 H312 CONECT C30 3 C2 C29 H30 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H30 1 C30 END HET CQP 51 HETNAM CQP (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANE HETNAM 2 CQP SULFONYL)ISOQUINOLINE FORMUL CQP C21 H22 Cl1 N3 O3 S1 RESIDUE CQR 33 CONECT N 3 CA1 HN1 HN2 CONECT CA1 4 N C1 HA11 HA12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HXT 1 OXT END HET CQR 33 HETSYN CQR CHROMOPHORE (GLY-TYR-GLY) HETNAM CQR [(4Z)-2-(AMINOMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4, HETNAM 2 CQR 5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL CQR C13 H13 N3 O4 RESIDUE CR 1 END HET CR 1 HETNAM CR CHROMIUM ION FORMUL CR Cr1 3+ RESIDUE CR0 40 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HG1 CONECT C1 4 CA1 N2 N3 OE1 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 H3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT OE1 2 C1 HE1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H3 1 C3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE1 1 OE1 END HET CR0 40 HETSYN CR0 1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL) HETSYN 2 CR0 -4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE; CHROMOPHORE (T HETSYN 3 CR0 HR-LEU-GLY) HETNAM CR0 [2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO HETNAM 2 CR0 -2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE FORMUL CR0 C12 H21 N3 O4 RESIDUE CR1 31 CONECT C2 4 O2 C1 C3 H21 CONECT O2 2 C2 H1O2 CONECT C4 4 C5 C3 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT C1 4 C2 O5 N2 H11 CONECT C3 4 C2 C4 O3 H31 CONECT O3 2 C3 H1O3 CONECT O4 2 C4 H1O4 CONECT O5 2 C5 C1 CONECT N2 3 C1 C7 H1N2 CONECT O6 2 C6 H1O6 CONECT C7 3 N2 O7 O8 CONECT O7 1 C7 CONECT C8 4 O8 H81 H82 H83 CONECT O8 2 C7 C8 CONECT H21 1 C2 CONECT H1O2 1 O2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H1O3 1 O3 CONECT H1O4 1 O4 CONECT H1N2 1 N2 CONECT H1O6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CR1 31 HETNAM CR1 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCOPYRANOSE FORMUL CR1 C8 H15 N1 O7 RESIDUE CR2 33 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 HA11 HA12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HXT 1 OXT END HET CR2 33 HETSYN CR2 CHROMOPHORE (GLY-TYR-GLY) HETNAM CR2 {(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]- HETNAM 2 CR2 5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL CR2 C13 H13 N3 O4 RESIDUE CR3 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C2B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 4 C2B C5B H1A H1B CONECT C2B 4 O5' C1B C3B H2A CONECT C3B 4 C2B C4B H3A H3B CONECT C4B 4 C3B C5B H4A H4B CONECT C5B 4 C1B C4B H5A H5B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H1A 1 C1B CONECT H1B 1 C1B CONECT H2A 1 C2B CONECT H3A 1 C3B CONECT H3B 1 C3B CONECT H4A 1 C4B CONECT H4B 1 C4B CONECT H5A 1 C5B CONECT H5B 1 C5B END HET CR3 46 HETSYN CR3 CRA_10433 HETNAM CR3 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTY HETNAM 2 CR3 LOXY)BENZENOLATE FORMUL CR3 C20 H21 N3 O2 RESIDUE CR4 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' END HET CR4 31 HETSYN CR4 CRA_1144 HETNAM CR4 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENO HETNAM 2 CR4 LATE FORMUL CR4 C14 H12 N4 O1 RESIDUE CR5 24 CONECT N 3 CA1 HN1 HN2A CONECT CA1 4 N C1 HA11 HA12 CONECT C1 4 CA1 N2 N3 O4 CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 2 C2 HO2 CONECT CA2 3 N2 C2 O5 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O3 OXT CONECT O3 1 C CONECT O4 2 C1 HO4 CONECT O5 1 CA2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2A 1 N CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO4 1 O4 CONECT HXT 1 OXT END HET CR5 24 HETNAM CR5 (2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-5-OXO-3-(2-OXOETHYL) HETNAM 2 CR5 -2,5-DIHYDRO-1H-IMIDAZOL-3-IUM FORMUL CR5 C6 H10 N3 O5 1+ RESIDUE CR6 34 CONECT N1 3 C9 H1N1 H2N1 CONECT C2 4 O2 C1 C3 H21 CONECT O2 2 C2 H1O2 CONECT C4 4 C5 C3 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT C1 4 C2 O5 N2 C9 CONECT C3 4 C2 C4 O3 H31 CONECT O3 2 C3 H1O3 CONECT O4 2 C4 H1O4 CONECT O5 2 C5 C1 CONECT N2 3 C1 C7 H1N2 CONECT O6 2 C6 H1O6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 N1 C1 O9 CONECT O9 1 C9 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H21 1 C2 CONECT H1O2 1 O2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H1O3 1 O3 CONECT H1O4 1 O4 CONECT H1N2 1 N2 CONECT H1O6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CR6 34 HETNAM CR6 1-DEOXY-1-ACETYLAMINO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAM HETNAM 2 CR6 IDE FORMUL CR6 C9 H16 N2 O7 RESIDUE CR7 47 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD HG11 HG12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 O1 CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT CD 4 CG1 CE HD1A HD2A CONECT CE 4 CD NZ HE1A HE2A CONECT NZ 3 CE HNZ1 HNZ2 CONECT O1 2 C3 HO1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HO1 1 O1 END HET CR7 47 HETSYN CR7 CHROMOPHORE (LYS-TYR-GLY) HETNAM CR7 [(4Z)-2-[(1S)-1,5-DIAMINOPENTYL]-4-(4-HYDROXYBENZYLIDEN HETNAM 2 CR7 E)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL CR7 C17 H22 N4 O4 RESIDUE CR8 42 CONECT C1 3 C2 C4 O3 CONECT C2 3 C1 C6 H2 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 C2 C7 H6 CONECT C7 3 C5 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C12 N15 CONECT C10 3 N11 N22 H10 CONECT O3 1 C1 CONECT N11 2 C10 C23 CONECT C12 3 C9 N13 O25 CONECT N13 3 C12 C14 C17 CONECT C14 3 N13 N15 C16 CONECT N15 2 C9 C14 CONECT C20 4 C21 C16 H201 H202 CONECT C21 3 C20 N22 C23 CONECT N22 3 C10 C21 H22 CONECT C23 3 N11 C21 H23 CONECT O25 1 C12 CONECT N 3 C16 H1 H2A CONECT C16 4 C14 C20 N H16 CONECT C 3 C17 O19 OXT CONECT C17 4 N13 C H171 H172 CONECT O19 2 C H19 CONECT OXT 1 C CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H1 1 N CONECT H2A 1 N CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 O19 END HET CR8 42 HETSYN CR8 CHROMOPHORE (HIS-TYR-GLY) HETNAM CR8 2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL) HETNAM 2 CR8 -4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDA HETNAM 3 CR8 ZOL-5-OLATE FORMUL CR8 C17 H16 N5 O4 1- RESIDUE CR9 51 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT O5' 2 C5' C6B CONECT C1B 4 C2B C6B C1A H1B CONECT C2B 4 C1B C3B H2A H2B CONECT C3B 4 C2B C4B H3A H3B CONECT C4B 4 C3B C5B H4A H4B CONECT C5B 4 C4B C6B H5A H5B CONECT C6B 4 O5' C1B C5B H6B CONECT C1A 4 C1B H1AA H1AB H1AC CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H1B 1 C1B CONECT H2A 1 C2B CONECT H2B 1 C2B CONECT H3A 1 C3B CONECT H3B 1 C3B CONECT H4A 1 C4B CONECT H4B 1 C4B CONECT H5A 1 C5B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1AC 1 C1A END HET CR9 51 HETSYN CR9 CRA_11092 HETNAM CR9 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-Y HETNAM 2 CR9 L}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE FORMUL CR9 C21 H23 F1 N4 O2 RESIDUE CRA 35 CONECT N1 3 C9 H1N1 H2N1 CONECT C2 4 O2 C1 C3 H21 CONECT O2 2 C2 H1O2 CONECT C4 4 C5 C3 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT C1 4 C2 O5 N2 C9 CONECT C3 4 C2 C4 O3 H31 CONECT O3 2 C3 H1O3 CONECT O4 2 C4 H1O4 CONECT O5 2 C5 C1 CONECT N2 3 C1 C7 H1N2 CONECT O6 2 C6 H1O6 CONECT C7 3 N2 O7 O8 CONECT O7 1 C7 CONECT C8 4 O8 H81 H82 H83 CONECT O8 2 C7 C8 CONECT C9 3 N1 C1 O9 CONECT O9 1 C9 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H21 1 C2 CONECT H1O2 1 O2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H1O3 1 O3 CONECT H1O4 1 O4 CONECT H1N2 1 N2 CONECT H1O6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CRA 35 HETNAM CRA 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-HEPTULOPYRANO HETNAM 2 CRA SONAMIDE FORMUL CRA C9 H16 N2 O8 RESIDUE CRB 32 CONECT C1 3 O11 O12 C2 CONECT O11 2 C1 HOB CONECT O12 1 C1 CONECT C2 4 C1 O2 C3 C8 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 P1 H71 H72 CONECT C8 4 C2 C6 H81 H82 CONECT P1 4 C7 O91 O92 O93 CONECT O91 1 P1 CONECT O92 2 P1 HOP2 CONECT O93 2 P1 HOP3 CONECT HOB 1 O11 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HOP2 1 O92 CONECT HOP3 1 O93 END HET CRB 32 HETSYN CRB CARBAPHOSPHONATE HETNAM CRB [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1, HETNAM 2 CRB 3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID FORMUL CRB C8 H15 O8 P1 RESIDUE CRC 32 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CRC 32 HETNAM CRC CAPRIC ACID FORMUL CRC C10 H20 O2 RESIDUE CRD 11 CONECT CC1 4 CC2 HC11 HC12 HC13 CONECT CC2 3 CC1 CC3 HC2 CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC3 OC1 HC4 CONECT OC1 1 CC4 CONECT HC11 1 CC1 CONECT HC12 1 CC1 CONECT HC13 1 CC1 CONECT HC2 1 CC2 CONECT HC3 1 CC3 CONECT HC4 1 CC4 END HET CRD 11 HETSYN CRD CROTONALDEHYDE HETNAM CRD (2E)-BUT-2-ENAL FORMUL CRD C4 H6 O1 RESIDUE CRE 39 CONECT C1 4 C2 C12 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 C3 C6 H51 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 H151 H152 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET CRE 39 HETSYN CRE 8-ISOPROPENYL-1,5-DIMETHYL-CYCLODECA-1,5-DIENE HETNAM CRE GERMACRENE A FORMUL CRE C15 H24 RESIDUE CRF 42 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HOG CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 H3 CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 NE1 HD1 CONECT CD2 3 CG2 CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CD1 CE2 HE1 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HOG 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H3 1 C3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET CRF 42 HETNAM CRF [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(1H-INDOL-3-YLMETHYLENE HETNAM 2 CRF )-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETALDEHYDE FORMUL CRF C17 H18 N4 O3 RESIDUE CRG 36 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HG1O CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 O4 CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD2 ND1 CONECT CD2 3 CG2 NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT ND1 2 CG2 CE1 CONECT NE2 3 CD2 CE1 HE2 CONECT O4 2 C3 HO4 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG1O 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HO4 1 O4 END HET CRG 36 HETNAM CRG [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(3H-IMIDAZOL-4-YLMETHYL HETNAM 2 CRG ENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID FORMUL CRG C12 H15 N5 O4 RESIDUE CRH 52 CONECT C1 3 C2 C13 O1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C14 H41 H42 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C12 O8 CONECT C9 3 C12 C13 O9 CONECT C10 3 C11 C14 H10 CONECT C11 3 C5 C10 C12 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 C10 C13 CONECT C15 4 C7 H151 H152 H153 CONECT O1 1 C1 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT C1' 4 C3 C2' O1' H1' CONECT C2' 3 C1' C3' O2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C4M O4' H4' CONECT C1M 4 O1' H1'1 H1'2 H1'3 CONECT C4M 4 C4' H4'1 H4'2 H4'3 CONECT O1' 2 C1' C1M CONECT O2' 1 C2' CONECT O3' 2 C3' HO3 CONECT O4' 2 C4' HO4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H1'1 1 C1M CONECT H1'2 1 C1M CONECT H1'3 1 C1M CONECT H4'1 1 C4M CONECT H4'2 1 C4M CONECT H4'3 1 C4M CONECT HO3 1 O3' CONECT HO4 1 O4' END HET CRH 52 HETNAM CRH 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR HETNAM 2 CRH OXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE FORMUL CRH C21 H24 O7 RESIDUE CRI 54 CONECT N 3 OH C HN CONECT OH 2 N HO1 CONECT O 1 C CONECT C 3 N O C2 CONECT C1 3 C2 C6 H7 CONECT C2 3 C C1 C3 CONECT C3 3 C2 C4 H8 CONECT C4 3 C3 C5 H9 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H10 CONECT C11 3 C5 C12 C16 CONECT C12 3 C11 C13 H17 CONECT C13 3 C12 C14 N31 CONECT C14 3 C13 C15 H18 CONECT C15 3 C14 C16 C20 CONECT C16 3 C11 C15 H19 CONECT C20 3 C15 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 C27 CONECT C23 4 N22 H24 H25 H26 CONECT C27 4 N22 H28 H29 H30 CONECT N31 3 C13 C33 H32 CONECT C33 3 N31 O34 C40 CONECT O34 1 C33 CONECT C35 3 C36 C40 H43 CONECT C36 3 C35 C37 H44 CONECT C37 3 C36 C38 C45 CONECT C38 3 C37 C39 H41 CONECT C39 3 C38 C40 H42 CONECT C40 3 C33 C35 C39 CONECT C45 4 C37 H46 H47 H48 CONECT HN 1 N CONECT HO1 1 OH CONECT H7 1 C1 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C6 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H32 1 N31 CONECT H43 1 C35 CONECT H44 1 C36 CONECT H41 1 C38 CONECT H42 1 C39 CONECT H46 1 C45 CONECT H47 1 C45 CONECT H48 1 C45 END HET CRI 54 HETNAM CRI 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC AC HETNAM 2 CRI ID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE FORMUL CRI C24 H23 N3 O4 RESIDUE CRJ 55 CONECT C2 3 C1 C3 F7 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C8 4 C5 N9 C10 H8 CONECT F7 1 C2 CONECT N9 3 C8 C11 HN9 CONECT C10 4 C8 F29 F30 F31 CONECT C11 4 N9 C12 C13 H11 CONECT C12 3 C11 N16 O17 CONECT C13 4 C11 S14 H131 H132 CONECT S14 4 C13 C15 O27 O28 CONECT C15 4 S14 C18 H151 H152 CONECT N16 3 C12 C24 HN16 CONECT O17 1 C12 CONECT C18 4 C15 C19 N22 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 N22 O23 CONECT N22 3 C18 C21 HN22 CONECT O23 1 C21 CONECT C24 4 N16 C25 C26 C32 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C24 C25 H261 H262 CONECT O27 1 S14 CONECT O28 1 S14 CONECT F29 1 C10 CONECT F30 1 C10 CONECT F31 1 C10 CONECT N33 1 C32 CONECT C32 2 C24 N33 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN22 1 N22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET CRJ 55 HETSYN CRJ N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2-YLMETHANE HETSYN 2 CRJ SULFONYL)-2-[2,2,2-TR IFLUORO-1-(4-FLUORO-PHENYL)-ETHYL HETSYN 3 CRJ AMINO]-PROPIONAMIDE HETNAM CRJ N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]M HETNAM 2 CRJ ETHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROP HETNAM 3 CRJ HENYL)ETHYL]-L-ALANINAMIDE FORMUL CRJ C20 H22 F4 N4 O4 S1 RESIDUE CRK 38 CONECT C1 3 CA1 N2 N3 CONECT C2 3 CA2 N3 O2 CONECT C3 3 CA3 O3 H3 CONECT CA1 3 C1 CB O1 CONECT CA2 3 C2 CB2 N2 CONECT CA3 4 C3 N3 HA31 HA32 CONECT CB 4 CA1 CG HB1 HB2A CONECT CB2 3 CA2 CG2 HB2 CONECT CD2 3 CE2 CG2 HD2 CONECT CD1 3 CE1 CG2 HD1 CONECT CE 4 SD HE1A HE2A HE3 CONECT CE2 3 CD2 CZ HE2 CONECT CE1 3 CD1 CZ HE1 CONECT CG 4 CB SD HG1 HG2 CONECT CG2 3 CB2 CD2 CD1 CONECT CZ 3 CE2 CE1 OH CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT O1 1 CA1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT OH 1 CZ CONECT SD 2 CE CG CONECT H3 1 C3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB1 1 CB CONECT HB2A 1 CB CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HE3 1 CE CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HG1 1 CG CONECT HG2 1 CG END HET CRK 38 HETNAM CRK 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOE HETNAM 2 CRK THYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOL HETNAM 3 CRK ATE FORMUL CRK C16 H15 N2 O4 S1 1- RESIDUE CRL 58 CONECT N1 3 C1 C6 HN1 CONECT C1 3 N1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 C3 H21 H22 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 N2 C4 H51 H52 CONECT C6 4 N1 C7 C14 H6 CONECT C7 3 C6 O3 N3 CONECT O3 1 C7 CONECT N3 3 C7 C8 HN3 CONECT C8 4 N3 C9 C10 C13 CONECT C9 2 C8 N4 CONECT N4 1 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 S1 H111 H112 CONECT S1 4 C11 O4 O5 C12 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C12 4 S1 C13 H121 H122 CONECT C13 4 C8 C12 H131 H132 CONECT C14 4 C6 SI1 H141 H142 CONECT SI1 4 C14 C15 C16 C17 CONECT C15 4 SI1 H151 H152 H153 CONECT C16 4 SI1 H161 H162 H163 CONECT C17 4 SI1 H171 H172 H173 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET CRL 58 HETNAM CRL N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN- HETNAM 2 CRL 4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPH HETNAM 3 CRL OLINE-4-CARBOXAMIDE FORMUL CRL C17 H30 N4 O5 S1 Si1 RESIDUE CRM 45 CONECT C2 3 O15 N3 N1 CONECT O15 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 N10 C5 CONECT N10 3 C4 C17 C9 CONECT C17 4 N10 C18 H171 H172 CONECT C18 4 C17 C20 O19 H18 CONECT C20 4 C18 C22 O21 H20 CONECT C22 4 C20 C25 O23 H22 CONECT C25 4 C22 O26 H251 H252 CONECT O26 2 C25 H26 CONECT O23 2 C22 H23 CONECT O21 2 C20 H21 CONECT O19 2 C18 H19 CONECT C9 3 N10 O16 C8 CONECT O16 1 C9 CONECT C8 3 C9 C11 N7 CONECT C11 4 C8 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O28 O27 CONECT O28 2 C13 H28 CONECT O27 1 C13 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O14 N1 CONECT O14 1 C6 CONECT N1 3 C2 C6 H1 CONECT H3 1 N3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 O26 CONECT H23 1 O23 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H28 1 O28 CONECT H1 1 N1 END HET CRM 45 HETSYN CRM CARBOXYETHYLLUMAZINE HETNAM CRM 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIO HETNAM 2 CRM XO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID FORMUL CRM C14 H18 N4 O9 RESIDUE CRN 18 CONECT O9 2 C7 HO9 CONECT C7 3 O9 O8 C5 CONECT O8 1 C7 CONECT C5 4 C7 N1 H51 H52 CONECT N1 3 C5 C4 C2 CONECT C4 4 N1 H41 H42 H43 CONECT C2 3 N1 N6 N3 CONECT N6 2 C2 HN6 CONECT N3 3 C2 HN31 HN32 CONECT HO9 1 O9 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN6 1 N6 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET CRN 18 HETSYN CRN CREATINE HETNAM CRN N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE FORMUL CRN C4 H9 N3 O2 RESIDUE CRO 40 CONECT N1 3 CA1 HN11 H2 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HOG1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT H2 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HOG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH END HET CRO 40 HETSYN CRO PEPTIDE DERIVED CHROMOPHORE HETNAM CRO {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl HETNAM 2 CRO idene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL CRO C15 H17 N3 O5 RESIDUE CRP 38 CONECT CL0 1 C4' CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 CL0 C3' C5' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C1' C8' N H7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT N 3 C7' C HN CONECT C 3 N O C1 CONECT O 1 C CONECT C1 4 C C2 C3 C5 CONECT C2 4 C1 C3 CL1 CL2 CONECT C3 4 C1 C2 C4 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT CL1 1 C2 CONECT CL2 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HN 1 N CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET CRP 38 HETSYN CRP CARPROPAMID HETNAM CRP ((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL] HETNAM 2 CRP -1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE FORMUL CRP C15 H18 Cl3 N1 O1 RESIDUE CRQ 41 CONECT N 2 CA1 HN1 CONECT CA1 3 N CB1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD3 HG11 HG12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB1 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OE1 1 CD3 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CD3 3 CG1 OE1 NE1 CONECT NE1 3 CD3 HE11 HE12 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB1 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HE11 1 NE1 CONECT HE12 1 NE1 CONECT HXT 1 OXT END HET CRQ 41 HETSYN CRQ CHROMOPHORE (GLN-TYR-GLY) HETNAM CRQ [2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY-BENZYLIDEN HETNAM 2 CRQ E)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID FORMUL CRQ C16 H16 N4 O5 RESIDUE CRR 44 CONECT C5 3 C4 C20 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C20 H1 CONECT C20 3 C5 C1 N3 CONECT N3 3 C20 C19 HN3 CONECT C19 3 N3 C6 H19 CONECT C6 3 C5 C19 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C36 N1 CONECT C36 3 C8 O39 O40 CONECT O39 1 C36 CONECT O40 2 C36 HO40 CONECT N1 3 C8 C9 HN1 CONECT C9 3 N1 C35 C10 CONECT C35 3 C9 O37 O38 CONECT O37 1 C35 CONECT O38 2 C35 HO38 CONECT C10 3 C7 C9 C11 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 N2 CONECT N2 3 C17 C18 HN2 CONECT C18 3 C11 N2 H18 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT HO40 1 O40 CONECT HN1 1 N1 CONECT HO38 1 O38 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H18 1 C18 END HET CRR 44 HETSYN CRR CHROMOPYRROLIC ACID HETNAM CRR 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID FORMUL CRR C22 H15 N3 O4 RESIDUE CRS 16 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 END HET CRS 16 HETNAM CRS M-CRESOL FORMUL CRS C7 H8 O1 RESIDUE CRT 104 CONECT C1M 4 O1 H1M1 H1M2 H1M3 CONECT O1 2 C1M C1 CONECT C1 4 O1 C2 C3 C4 CONECT C2 4 C1 H21A H22A H23 CONECT C3 4 C1 H31A H32A H33 CONECT C4 4 C1 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 3 C28 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 3 C33 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 C40 O2 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT O2 2 C38 C2M CONECT C2M 4 O2 H2M1 H2M2 H2M3 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H23 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M END HET CRT 104 HETSYN CRT RHODOVIOLASCIN HETNAM CRT SPIRILLOXANTHIN FORMUL CRT C42 H60 O2 RESIDUE CRU 40 CONECT OE1 1 CD3 CONECT CD3 3 OE1 OE2 CG1 CONECT OE2 2 CD3 HE21 CONECT CG1 4 CD3 CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 3 CB1 N C1 CONECT N 2 CA1 HN1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CB2 3 CA2 CG2 HB1 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG2 CE2 HD2 CONECT OXT 2 C HXT CONECT HE21 1 OE2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HN1 1 N CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB1 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HXT 1 OXT END HET CRU 40 HETSYN CRU CHROMOPHORE (GLU-TYR-GLY) HETNAM CRU 4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OX HETNAM 2 CRU O-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID FORMUL CRU C16 H15 N3 O6 RESIDUE CRV 59 CONECT C1 4 C2 F5 F6 F7 CONECT C2 4 C1 N3 C4 H2 CONECT N3 3 C2 C8 HN3 CONECT C4 3 C2 C20 C24 CONECT F5 1 C1 CONECT F6 1 C1 CONECT F7 1 C1 CONECT C8 4 N3 C9 C10 H8 CONECT C9 3 C8 N13 O14 CONECT C10 4 C8 S11 H101 H102 CONECT S11 4 C10 C12 O32 O33 CONECT C12 4 S11 C26 H121 H122 CONECT N13 3 C9 C15 HN13 CONECT O14 1 C9 CONECT C15 4 N13 C18 C19 C16 CONECT N17 3 C16 H171 H172 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT C20 3 C4 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C4 C23 H24 CONECT O25 2 C22 HO25 CONECT C26 3 C12 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT O32 1 S11 CONECT O33 1 S11 CONECT C16 4 C15 N17 H161 H162 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN13 1 N13 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO25 1 O25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H161 1 C16 CONECT H162 1 C16 END HET CRV 59 HETNAM CRV N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~- HETNAM 2 CRV [(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANI HETNAM 3 CRV NAMIDE FORMUL CRV C22 H26 F3 N3 O4 S1 RESIDUE CRW 25 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 HB21 HB22 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HXT 1 OXT END HET CRW 25 HETSYN CRW CHROMOPHORE (ALA-SER-GLY) HETNAM CRW [2-(1-AMINOETHYL)-4-METHYLENE-5-OXO-4,5-DIHYDRO-1H-IMID HETNAM 2 CRW AZOL-1-YL]ACETIC ACID FORMUL CRW C8 H11 N3 O3 RESIDUE CRX 28 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 4 CA1 N2 N3 O1 CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 HB21 HB22 CONECT O1 2 C1 HO1 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN2 1 N2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET CRX 28 HETSYN CRX CHROMOPHORE (ALA-SER-GLY) HETNAM CRX [2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5-OXOIMIDAZOLID HETNAM 2 CRX IN-1-YL]ACETIC ACID FORMUL CRX C8 H13 N3 O4 RESIDUE CRY 14 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 O2 C1 C3 H21 CONECT C3 4 O3 C2 H31 H32 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET CRY 14 HETSYN CRY GLYCEROL HETNAM CRY PROPANE-1,2,3-TRIOL FORMUL CRY C3 H8 O3 RESIDUE CRZ 34 CONECT O19 2 C1 H19 CONECT C1 3 O19 O18 C2 CONECT O18 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C9 CONECT C6 3 N5 C17 C7 CONECT C17 3 C6 C16 H17 CONECT C7 3 C6 C14 C8 CONECT C14 3 C7 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT C8 3 C7 C9 C13 CONECT C9 3 N5 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H19 1 O19 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 END HET CRZ 34 HETSYN CRZ CARBAZOLE BUTANOIC ACID HETNAM CRZ 4-(9H-CARBAZOL-9-YL)BUTANOIC ACID FORMUL CRZ C16 H15 N1 O2 RESIDUE CS 1 END HET CS 1 HETNAM CS CESIUM ION FORMUL CS Cs1 1+ RESIDUE CS1 27 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 3 SD C5 C1 CONECT C5 3 CE C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 HC2 CONECT C1 3 CE C2 N1 CONECT N1 3 C1 HN11 HN12 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HC2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET CS1 27 HETSYN CS1 3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE HETNAM CS1 S-(2-ANILINYL-SULFANYL)-CYSTEINE FORMUL CS1 C9 H12 N2 O2 S2 RESIDUE CS2 25 CONECT C2 4 C3 C1 O2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O1A 2 C1 HO1A CONECT C1 3 C2 O1A O1B CONECT O1B 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1A 1 O1A CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET CS2 25 HETSYN CS2 D-MANNONATE HETNAM CS2 D-MANNONIC ACID FORMUL CS2 C6 H12 O7 RESIDUE CS3 29 CONECT OXT 2 C HO CONECT C 3 OXT CA O CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1H CONECT C1H 4 SG C1I H1H1 H1H2 CONECT C1I 4 C1H C1L H1I1 H1I2 CONECT C1L 3 C1I O1C C1M CONECT O1C 1 C1L CONECT C1M 3 C1L C1G S1K CONECT C1G 3 C1M C1E H1G CONECT S1K 2 C1M C1F CONECT C1F 3 S1K C1E H1F CONECT C1E 3 C1G C1F H1E CONECT O 1 C CONECT HO 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1H1 1 C1H CONECT H1H2 1 C1H CONECT H1I1 1 C1I CONECT H1I2 1 C1I CONECT H1G 1 C1G CONECT H1F 1 C1F CONECT H1E 1 C1E END HET CS3 29 HETSYN CS3 (R)-2-AMINO-3-(3-OXO-3-(THIOPHEN-2-YL)PROPYLTHIO)PROPAN HETSYN 2 CS3 OIC ACID HETNAM CS3 S-[3-OXO-3-(2-THIENYL)PROPYL]-L-CYSTEINE FORMUL CS3 C10 H13 N1 O3 S2 RESIDUE CS4 32 CONECT OXT 2 C HO CONECT C 3 OXT CA O CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1J CONECT C1J 4 SG C1K H1J1 H1J2 CONECT C1K 4 C1J C1N H1K1 H1K2 CONECT C1N 3 C1K O1C C1Q CONECT O1C 1 C1N CONECT C1Q 3 C1N C1I C1H CONECT C1I 3 C1Q C1P H1I CONECT C1H 3 C1Q C1G H1H CONECT C1G 3 C1H C1O H1G CONECT C1O 3 C1G CL1D C1P CONECT CL1D 1 C1O CONECT C1P 3 C1I C1O CL1E CONECT CL1E 1 C1P CONECT O 1 C CONECT HO 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1J1 1 C1J CONECT H1J2 1 C1J CONECT H1K1 1 C1K CONECT H1K2 1 C1K CONECT H1I 1 C1I CONECT H1H 1 C1H CONECT H1G 1 C1G END HET CS4 32 HETSYN CS4 (R)-2-AMINO-3-(3-(3,4-DICHLOROPHENYL)-3-OXOPROPYLTHIO)P HETSYN 2 CS4 ROPANOIC ACID HETNAM CS4 S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE FORMUL CS4 C12 H13 Cl2 N1 O3 S1 RESIDUE CS8 105 CONECT OAP 2 CAP H10 CONECT CAP 4 OAP C9P CBP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1' CONECT C1' 3 S1P O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' S3' H2'1 H2'2 CONECT S3' 2 C2' C4' CONECT C4' 4 S3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CCP 4 CBP O6A H121 H122 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H11 H12 CONECT C4B 4 C5B O4B C3B H4' CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1' CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N1A N6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N6A 3 C6A HN61 HN62 CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H3 CONECT C3B 4 C4B C2B O3B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HO8 CONECT O9A 2 P3B HO9 CONECT H10 1 OAP CONECT H1 1 CAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H121 1 CCP CONECT H122 1 CCP CONECT HO5 1 O5A CONECT HO2 1 O2A CONECT H11 1 C5B CONECT H12 1 C5B CONECT H4' 1 C4B CONECT H1' 1 C1B CONECT H8 1 C8A CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H3' 1 C3B CONECT HO8 1 O8A CONECT HO9 1 O9A END HET CS8 105 HETNAM CS8 3-THIAOCTANOYL-COENZYME A FORMUL CS8 C28 H48 N7 O17 P3 S2 RESIDUE CSA 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT SG 2 CB C3 CONECT C3 4 SG C2 H31 H32 CONECT C2 3 C3 O4 C1 CONECT O4 1 C2 CONECT C1 4 C2 H11 H12 H13 CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H31 1 C3 CONECT H32 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HXT 1 OXT END HET CSA 22 HETNAM CSA S-ACETONYLCYSTEINE FORMUL CSA C6 H11 N1 O3 S1 RESIDUE CSB 14 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB PB CONECT PB 1 SG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET CSB 14 HETNAM CSB CYS BOUND TO LEAD ION FORMUL CSB C3 H6 N1 O2 Pb1 S1 1+ RESIDUE CSC 50 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H11 H12 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 O1 H3'1 H3'2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 3 C4 C6 C8 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 C18 H16 CONECT N17 4 C16 H171 H172 H173 CONECT C18 3 C16 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 H20 CONECT O1 2 C3' C1 CONECT C1 3 O1 O2 C20 CONECT O2 1 C1 CONECT C20 4 C1 H201 H202 H203 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4A 1 O4A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H173 1 N17 CONECT H20 1 O20 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CSC 50 HETSYN CSC CEPHALOSPORIN C HETNAM CSC 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO HETNAM 2 CSC [4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM FORMUL CSC C16 H22 N3 O8 S1 1+ RESIDUE CSD 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 3 CB OD1 OD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SG CONECT OD2 2 SG HD2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HD2 1 OD2 END HET CSD 16 HETSYN CSD S-CYSTEINESULFINIC ACID; S-SULFINOCYSTEINE HETNAM CSD 3-SULFINOALANINE FORMUL CSD C3 H7 N1 O4 S1 RESIDUE CSE 14 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SE HB2 HB3 CONECT SE 2 CB HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE 1 SE CONECT HXT 1 OXT END HET CSE 14 HETNAM CSE SELENOCYSTEINE FORMUL CSE C3 H7 N1 O2 Se1 RESIDUE CSF 72 CONECT C5A 4 C4A C6A N5A H5A CONECT C4A 4 C5A C3A O4A H4A CONECT C2A 4 O6A C3A C1A O1A CONECT O6A 2 C2A C6A CONECT C6A 4 C5A O6A C7A H6A CONECT C3A 4 C4A C2A F3A H3A CONECT O4A 2 C4A H4 CONECT N5A 3 C5A C10 H3 CONECT C7A 4 C6A C8A O7A H7A CONECT C8A 4 C7A C9A O8A H8A CONECT C9A 4 C8A O9A H9A1 H9A2 CONECT O9A 2 C9A H9A CONECT O8A 2 C8A H2 CONECT O7A 2 C7A H1 CONECT C1A 3 C2A OBA OAA CONECT OBA 2 C1A HBA CONECT OAA 1 C1A CONECT O1A 2 C2A PA CONECT O2A 1 PA CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H7 CONECT C6 3 N1 C5 H6 CONECT C3' 4 C2' C4' O3' H3' CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 N1 C2' O4' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT PA 4 O1A O2A O5' O3A CONECT O5' 2 PA C5' CONECT C5' 4 C4' O5' H5' H5'' CONECT O3' 2 C3' HO3' CONECT O2' 2 C2' H8 CONECT N4 3 C4 H41 H42 CONECT O2 1 C2 CONECT O3A 2 PA H5 CONECT C10 3 N5A O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT F3A 1 C3A CONECT H5A 1 C5A CONECT H4A 1 C4A CONECT H6A 1 C6A CONECT H3A 1 C3A CONECT H4 1 O4A CONECT H3 1 N5A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A 1 O9A CONECT H2 1 O8A CONECT H1 1 O7A CONECT HBA 1 OBA CONECT H7 1 C5 CONECT H6 1 C6 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO3' 1 O3' CONECT H8 1 O2' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 O3A CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET CSF 72 HETSYN CSF CMP-3FNEUAC HETNAM CSF CYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC HETNAM 2 CSF ACID FORMUL CSF C20 H30 F1 N4 O16 P1 RESIDUE CSH 37 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 OG2 HB11 HB12 CONECT OG2 2 CB1 HOG CONECT CB2 4 CA2 CG HB21 HB22 CONECT CG 3 CB2 ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HOG 1 OG2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET CSH 37 HETNAM CSH [2-(2-HYDROXY-1-METHYL-ETHYL)-4-(1H-IMIDAZOL-4-YLMETHYL HETNAM 2 CSH )-5-OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID FORMUL CSH C11 H17 N5 O4 RESIDUE CSI 24 CONECT NE 3 CD2 CD1 HE CONECT CD2 3 NE NH NG2 CONECT CD1 4 NE CG1 HD13 HD12 CONECT NH 2 CD2 HH CONECT CB 4 CG1 NG2 CA HB CONECT CG1 4 CD1 CB HG13 HG12 CONECT NG2 3 CD2 CB HG2 CONECT N 3 CA H H2 CONECT CA 4 CB N C HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE 1 NE CONECT HD13 1 CD1 CONECT HD12 1 CD1 CONECT HH 1 NH CONECT HB 1 CB CONECT HG13 1 CG1 CONECT HG12 1 CG1 CONECT HG2 1 NG2 CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HXT 1 OXT END HET CSI 24 HETNAM CSI AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID FORMUL CSI C6 H12 N4 O2 RESIDUE CSL 38 CONECT P 4 O2P O1P O5' O3P CONECT O2P 2 P HOP2 CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' SE2' C3' H2' CONECT SE2' 2 C2' CA' CONECT CA' 4 SE2' HA'1 HA'2 HA'3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT HOP3 1 O3P END HET CSL 38 HETSYN CSL (D)-2'-DEOXY-2'-SE-METHYLCYTIDINE-5'-PHOSPHATE HETNAM CSL (D)-2'-METHYLSELENYL-2'-DEOXYCYTIDINE-5'-PHOSPHATE FORMUL CSL C10 H16 N3 O7 P1 Se1 RESIDUE CSN 20 CONECT S1 4 O4 O3 O2 O1 CONECT O4 2 S1 C1 CONECT O3 1 S1 CONECT O2 1 S1 CONECT O1 2 S1 HO1 CONECT O7 2 C2 HO7 CONECT O6 1 N1 CONECT O5 1 N1 CONECT C6 3 C1 C5 H6 CONECT N1 3 O6 O5 C5 CONECT C3 3 C4 C2 H3 CONECT C1 3 O4 C6 C2 CONECT C4 3 C3 C5 H4 CONECT C2 3 O7 C3 C1 CONECT C5 3 C6 N1 C4 CONECT HO1 1 O1 CONECT HO7 1 O7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 END HET CSN 20 HETNAM CSN N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM FORMUL CSN C6 H5 N1 O7 S1 RESIDUE CSO 15 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB OD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD 2 SG HD CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HD 1 OD END HET CSO 15 HETNAM CSO S-HYDROXYCYSTEINE FORMUL CSO C3 H7 N1 O3 S1 RESIDUE CSP 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT P 4 SG O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET CSP 19 HETNAM CSP S-PHOSPHOCYSTEINE FORMUL CSP C3 H8 N1 O5 P1 S1 RESIDUE CSR 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB AS CONECT AS 4 SG O1 O2 O3 CONECT O1 2 AS HO1 CONECT O2 2 AS HO2 CONECT O3 1 AS CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET CSR 19 HETNAM CSR S-ARSONOCYSTEINE FORMUL CSR C3 H8 As1 N1 O5 S1 RESIDUE CSS 15 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG HD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 SD CONECT HXT 1 OXT END HET CSS 15 HETNAM CSS S-MERCAPTOCYSTEINE FORMUL CSS C3 H7 N1 O2 S2 RESIDUE CST 86 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 N1 H8 CONECT C9 3 C8 O1 O9 CONECT C10 3 C11 N1 O2 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C17 N2 O3 CONECT C17 4 C16 C18 N6 H17 CONECT C18 4 C17 C19 N3 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT C21 3 N3 N4 N5 CONECT C22 3 N6 N7 O4 CONECT C23 4 C24 C25 N7 H23 CONECT C24 3 C23 O5 O6 CONECT C25 4 C23 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT N1 3 C8 C10 HN1 CONECT N2 3 C11 C16 HN2 CONECT N3 2 C18 C21 CONECT N4 3 C21 HN41 HN42 CONECT N5 3 C20 C21 HN5 CONECT N6 3 C17 C22 HN6 CONECT N7 3 C22 C23 HN7 CONECT O1 1 C9 CONECT O2 1 C10 CONECT O3 1 C16 CONECT O4 1 C22 CONECT O5 1 C24 CONECT O6 2 C24 HO6 CONECT O9 2 C9 HO9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HO6 1 O6 CONECT HO9 1 O9 END HET CST 86 HETNAM CST [[PHENYLALANINE-CARBONYL-AMINO-2-(2-AMINO-1,4,5,6-TETRA HETNAM 2 CST HYDRO-PYRIMIDIN-4-YL)-1-ACETALDEHYDYL]-2-ISOBUTYL-GLYCY HETNAM 3 CST L]PHENYLALANINE FORMUL CST C31 H41 N7 O7 RESIDUE CSU 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB S CONECT S 4 SG OD1 OD2 OD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 S CONECT OD2 2 S HD2 CONECT OD3 1 S CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HD2 1 OD2 END HET CSU 18 HETNAM CSU CYSTEINE-S-SULFONIC ACID FORMUL CSU C3 H7 N1 O5 S2 RESIDUE CSW 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 4 CB OD1 OD2 HG CONECT C 3 CA O OXT CONECT O 1 C CONECT OD1 1 SG CONECT OD2 1 SG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET CSW 16 HETSYN CSW CYSTEINE SULFINIC ACID HETNAM CSW CYSTEINE-S-DIOXIDE FORMUL CSW C3 H7 N1 O4 S1 RESIDUE CSX 15 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 3 CB OD HG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD 1 SG CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET CSX 15 HETNAM CSX S-OXY CYSTEINE FORMUL CSX C3 H7 N1 O3 S1 RESIDUE CSY 41 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 OG2 HB11 HB12 CONECT OG2 2 CB1 HOG CONECT CB2 4 CA2 CG HB21 HB22 CONECT CG 3 CB2 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HOG 1 OG2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO 1 OH END HET CSY 41 HETSYN CSY CHROMOPHORE (SER-TYR-GLY) HETNAM CSY [4-(4-HYDROXY-BENZYL)-2-(2-HYDROXY-1-METHYL-ETHYL)-5-OX HETNAM 2 CSY O-IMIDAZOLIDIN-1-YL]-ACETIC ACID FORMUL CSY C14 H19 N3 O5 RESIDUE CSZ 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SE CONECT SE 2 SG HE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HE 1 SE END HET CSZ 15 HETNAM CSZ S-SELANYL CYSTEINE FORMUL CSZ C3 H7 N1 O2 S1 Se1 RESIDUE CT0 29 CONECT O 1 C1 CONECT C1 3 O N2 C6 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N S CONECT N 2 C3 C4 CONECT S 2 C3 C5 CONECT C5 3 S C4 H5 CONECT C4 3 N C5 H4 CONECT O2 1 C6 CONECT C6 3 C1 O2 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 C12 H91 H92 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C9 C11 H121 H122 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET CT0 29 HETNAM CT0 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE FORMUL CT0 C10 H13 N3 O2 S1 RESIDUE CT1 49 CONECT C1 4 C2 H11 H12A H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT O7 1 C6 CONECT N8 3 C9 C5 HN8 CONECT C9 3 N8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 C20 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C6 3 O7 C5 H6 CONECT C5 4 C4 N8 C6 H5 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H6 1 C6 CONECT H5 1 C5 END HET CT1 49 HETNAM CT1 (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTY HETNAM 2 CT1 L]CARBAMATE FORMUL CT1 C18 H27 N1 O3 RESIDUE CT2 50 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N8 C6 H5 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 C20 C23 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C12 C22 H231 H232 CONECT C6 3 C5 O7 H6 CONECT O7 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H6 1 C6 END HET CT2 50 HETNAM CT2 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMA HETNAM 2 CT2 TE FORMUL CT2 C19 H27 N1 O3 RESIDUE CT3 66 CONECT C1A 4 C2A O1X O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1X 2 C1A H1X CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HOA6 CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HOB6 CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C4C HOC4 CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H1X 1 O1X CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOB6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC4 1 O4C CONECT HOC6 1 O6C END HET CT3 66 HETNAM CT3 CELLOTRIOSE FORMUL CT3 C18 H32 O16 RESIDUE CT5 46 CONECT C15 3 C12 C8 H15 CONECT C12 3 C15 O17 C16 CONECT O17 2 C12 C17 CONECT O18 2 C16 C18 CONECT C16 3 C12 O18 C22 CONECT C22 3 C16 C20 H22 CONECT C20 3 C22 C8 H20 CONECT C8 3 C15 C20 C4 CONECT C4 3 C8 C1 C2 CONECT C1 3 C4 C7 N5 CONECT C7 4 C1 H7C1 H7C2 H7C3 CONECT N5 2 C1 N3 CONECT C2 3 C4 N3 C6 CONECT N3 3 N5 C2 H3 CONECT C6 3 C2 C10 C9 CONECT C10 3 C6 C14 H10 CONECT C14 3 C10 C26 C13 CONECT C26 4 C14 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C13 3 C14 O25 C11 CONECT C17 4 O17 C18 H171 H172 CONECT O25 2 C13 H25 CONECT C11 3 C13 C9 H11 CONECT C18 4 O18 C17 H181 H182 CONECT C9 3 C6 C11 O24 CONECT O24 2 C9 H24 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H3 1 N3 CONECT H10 1 C10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H25 1 O25 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 O24 END HET CT5 46 HETNAM CT5 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYR HETNAM 2 CT5 AZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL FORMUL CT5 C20 H20 N2 O4 RESIDUE CT6 39 CONECT BR1 1 C1 CONECT C1 3 BR1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 N1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N2 N4 CONECT N2 3 C9 N3 C10 CONECT N3 3 N2 C12 H3 CONECT C12 3 N3 C11 H12 CONECT C10 3 N2 C11 N1 CONECT C11 3 C12 C10 H11 CONECT N1 2 C7 C10 CONECT N4 3 C9 C13 HA CONECT C13 4 N4 C14 H131 H132 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N5 H16 CONECT N5 2 C16 C17 CONECT C17 3 N5 C18 H17 CONECT C18 3 C14 C17 H18 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H3 1 N3 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HA 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET CT6 39 HETNAM CT6 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN HETNAM 2 CT6 -4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMIN HETNAM 3 CT6 E FORMUL CT6 C18 H15 Br1 N5 1+ RESIDUE CT7 32 CONECT O3 1 S1 CONECT S1 4 O3 O2 C16 C20 CONECT O2 1 S1 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 N5 CONECT N5 3 C13 C9 HN5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 C10 N3 CONECT C10 3 N2 N1 C12 CONECT N1 2 C10 C7 CONECT C11 3 N3 C12 H11 CONECT N3 2 N2 C11 CONECT C8 3 C9 C7 H8 CONECT C7 3 N1 C8 CL1 CONECT CL1 1 C7 CONECT C12 3 C10 C11 H12 CONECT C20 4 S1 H201 H202 H203 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT HN5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CT7 32 HETNAM CT7 (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFO HETNAM 2 CT7 NYLPHENYL)AMINE FORMUL CT7 C13 H11 Cl1 N4 O2 S1 RESIDUE CT8 38 CONECT BR1 1 C1 CONECT C1 3 BR1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 N1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N2 N4 CONECT N2 3 C9 N3 C10 CONECT N3 3 N2 C12 H3 CONECT C12 3 N3 N11 H12 CONECT C10 3 N2 N1 N11 CONECT N1 2 C7 C10 CONECT N4 3 C9 C13 HA CONECT C13 4 N4 C14 H131 H132 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N5 H16 CONECT N5 2 C16 C17 CONECT C17 3 N5 C18 H17 CONECT C18 3 C14 C17 H18 CONECT N11 2 C12 C10 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H3 1 N3 CONECT H12 1 C12 CONECT HA 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET CT8 38 HETSYN CT8 TRIAZOLOPYRIMIDINE HETNAM CT8 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN HETNAM 2 CT8 -4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN HETNAM 3 CT8 -7-AMINE FORMUL CT8 C17 H14 Br1 N6 1+ RESIDUE CT9 66 CONECT N8 3 C4 HN81 HN82 CONECT C61 4 N6 H611 H612 H613 CONECT S1 4 N6 O2 C16 O3 CONECT N6 3 C61 S1 C62 CONECT C62 4 N6 H621 H622 H623 CONECT O2 1 S1 CONECT C4 4 N8 C5 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C2 N7 H1 CONECT N7 3 C1 C7 HN7 CONECT C7 3 N7 C8 N1 CONECT C8 3 C7 C9 H8 CONECT N1 2 C7 C10 CONECT C10 3 N1 C11 N2 CONECT C11 3 C10 C20 C12 CONECT C20 4 C11 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C12 3 C11 N3 H12 CONECT N2 3 C10 N3 C9 CONECT N3 2 C12 N2 CONECT C9 3 C8 N2 N5 CONECT N5 3 C9 C13 HN5 CONECT C13 3 N5 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S1 C17 C15 CONECT O3 1 S1 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H12 1 C12 CONECT HN5 1 N5 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 END HET CT9 66 HETNAM CT9 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO HETNAM 2 CT9 [1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAM HETNAM 3 CT9 IDE FORMUL CT9 C23 H33 N7 O2 S1 RESIDUE CTA 98 CONECT C1 3 C2 N22 O23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 N5 C24 H4 CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 C7 O32 CONECT C7 4 C6 N8 C33 H7 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 O40 CONECT C10 3 C9 C11 O41 CONECT C11 4 C10 N12 C42 H11 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C14 O49 CONECT C14 4 C13 C15 N18 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C14 C17 C19 CONECT C19 3 N18 C20 O50 CONECT C20 4 C19 C21 N51 H20 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C1 C21 H22 CONECT O23 1 C1 CONECT C24 4 C4 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 O31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C28 H31 CONECT O32 1 C6 CONECT C33 4 C7 C34 H331 H332 CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 1 C9 CONECT O41 1 C10 CONECT C42 4 C11 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 N45 H441 H442 CONECT N45 3 C44 C46 H45 CONECT C46 3 N45 N47 N48 CONECT N47 3 C46 H471 H472 CONECT N48 2 C46 H48 CONECT O49 1 C13 CONECT O50 1 C19 CONECT N51 3 C20 C52 H51 CONECT C52 3 N51 O53 H52 CONECT O53 1 C52 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H11 1 C11 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 O31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H45 1 N45 CONECT H471 1 N47 CONECT H472 1 N47 CONECT H48 1 N48 CONECT H51 1 N51 CONECT H52 1 C52 END HET CTA 98 HETNAM CTA CYCLOTHEONAMIDE A FORMUL CTA C36 H45 N9 O8 RESIDUE CTB 23 CONECT B 3 O1 O2 C3 CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT C3 4 B N4 H31 H32 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 4 C5 C8 H71 H72 CONECT C8 3 C7 C9 S1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 S1 H11 CONECT S1 2 C8 C11 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 N4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET CTB 23 HETNAM CTB N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID FORMUL CTB C7 H10 B1 N1 O3 S1 RESIDUE CTC 56 CONECT C1 3 O1 C2 C4B CONECT O1 1 C1 CONECT C2 3 C1 C2' C3 CONECT C2' 3 C2 O2' N2' CONECT O2' 1 C2' CONECT N2' 3 C2' HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C4A H4 CONECT N4 3 C4 C4' C4D CONECT C4' 4 N4 H4'1 H4'2 H4'3 CONECT C4D 4 N4 H4A1 H4A2 H4A3 CONECT C4A 4 C4 C5 C4B H4A CONECT C5 4 C4A C5A H51 H52 CONECT C5A 4 C5 C6 C5B H5A CONECT C6 4 C5A O6 C6' C6A CONECT O6 2 C6 HO6 CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C6A 3 C6 C7 C6B CONECT C7 3 C6A CL7 C8 CONECT CL7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C6B CONECT O10 2 C10 HO1 CONECT C6B 3 C6A C10 C11 CONECT C11 3 C6B O11 C5B CONECT O11 1 C11 CONECT C5B 3 C5A C11 C12 CONECT C12 3 C5B O12 C4B CONECT O12 2 C12 HO2 CONECT C4B 4 C1 C4A C12 O4B CONECT O4B 2 C4B HO4 CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT H4A1 1 C4D CONECT H4A2 1 C4D CONECT H4A3 1 C4D CONECT H4A 1 C4A CONECT H51 1 C5 CONECT H52 1 C5 CONECT H5A 1 C5A CONECT HO6 1 O6 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO1 1 O10 CONECT HO2 1 O12 CONECT HO4 1 O4B END HET CTC 56 HETNAM CTC 7-CHLOROTETRACYCLINE FORMUL CTC C22 H23 Cl1 N2 O8 RESIDUE CTD 31 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET CTD 31 HETNAM CTD 3-DEAZACYTIDINE FORMUL CTD C10 H14 N2 O5 RESIDUE CTE 27 CONECT O 2 C HO CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CE2 CH2 CLAD CONECT CLAD 1 CZ2 CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET CTE 27 HETNAM CTE 7-CHLOROTRYPTOPHAN FORMUL CTE C11 H11 Cl1 N2 O2 RESIDUE CTG 40 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 4 N1 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C6 C4 C5M O5 CONECT C5M 4 C5 H71 H72 H73 CONECT O5 2 C5 HO5 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HO5 1 O5 CONECT H3 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HOP2 1 OP2 END HET CTG 40 HETNAM CTG (5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSP HETNAM 2 CTG HATE FORMUL CTG C10 H17 N2 O10 P1 RESIDUE CTH 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB CL2 HG22 HG23 CONECT CL2 1 CG2 CONECT OG1 2 CB HG1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 END HET CTH 17 HETNAM CTH 4-CHLOROTHREONINE FORMUL CTH C4 H8 Cl1 N1 O3 RESIDUE CTL 25 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 N12 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 H10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT O11 2 C1 H11 CONECT N12 3 C2 H121 H122 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 O11 CONECT H121 1 N12 CONECT H122 1 N12 END HET CTL 25 HETSYN CTL CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHA HETSYN 2 CTL LENE, CIS-(1R,2S)-2-AMINO-1-TETRALOL HETNAM CTL CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL FORMUL CTL C10 H13 N1 O1 RESIDUE CTN 30 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' END HET CTN 30 HETSYN CTN CYTIDINE HETNAM CTN 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE FORMUL CTN C9 H13 N3 O5 RESIDUE CTO 84 CONECT C11 4 C21 O51 O42 H11 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 C71 HNL CONECT C71 3 N21 O71 C81 CONECT O71 1 C71 CONECT C81 4 C71 H811 H812 H813 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HOV CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO4 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO6 CONECT C12 4 C22 O52 O43 H12 CONECT C22 4 C12 N22 C32 H22 CONECT N22 3 C22 C72 HNM CONECT C72 3 N22 O72 C82 CONECT O72 1 C72 CONECT C82 4 C72 H821 H822 H823 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HOW CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C11 C42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C12 C52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO2 CONECT C13 4 O13 C23 O53 H13 CONECT O13 2 C13 HOD CONECT C23 4 C13 N23 C33 H23 CONECT N23 3 C23 C73 HNN CONECT C73 3 N23 O73 C83 CONECT O73 1 C73 CONECT C83 4 C73 H831 H832 H833 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HOX CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C12 C43 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO3 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HNL 1 N21 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H31 1 C31 CONECT HOV 1 O31 CONECT H41 1 C41 CONECT HO4 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO6 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HNM 1 N22 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H32 1 C32 CONECT HOW 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO2 1 O62 CONECT H13 1 C13 CONECT HOD 1 O13 CONECT H23 1 C23 CONECT HNN 1 N23 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H33 1 C33 CONECT HOX 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO3 1 O63 END HET CTO 84 HETSYN CTO CHITOTRIOSE HETNAM CTO TRIACETYLCHITOTRIOSE FORMUL CTO C24 H41 N3 O16 RESIDUE CTP 45 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET CTP 45 HETNAM CTP CYTIDINE-5'-TRIPHOSPHATE FORMUL CTP C9 H16 N3 O14 P3 RESIDUE CTR 66 CONECT C1A 4 C2A O5A O4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 4 C2C O1C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O1C 2 C1C HO1C CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO1C 1 O1C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C END HET CTR 66 HETNAM CTR CELLOTRIOSE FORMUL CTR C18 H32 O16 RESIDUE CTS 28 CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N H5 CONECT C6 4 C5 O6 C7 H6 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT N 3 C1 C5 C8 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 N C7 H81 H82 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET CTS 28 HETSYN CTS (1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE HETNAM CTS CASTANOSPERMINE FORMUL CTS C8 H15 N1 O4 RESIDUE CTT 88 CONECT C1A 4 C2A O1X O1Y O5A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1X 2 C1A H1X CONECT O1Y 2 C1A H1Y CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HOA6 CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HOB6 CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C4C C1D CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT C1D 4 O4C C2D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D HOD3 CONECT O4D 2 C4D HOD4 CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HOD6 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H1X 1 O1X CONECT H1Y 1 O1Y CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOB6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC6 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD2 1 O2D CONECT HOD3 1 O3D CONECT HOD4 1 O4D CONECT HOD6 1 O6D END HET CTT 88 HETNAM CTT CELLOTETRAOSE FORMUL CTT C24 H42 O22 RESIDUE CTX 57 CONECT CA 4 CB HA1 HA2 HA3 CONECT CB 4 CA C20 HB1 HB2 CONECT OL 2 CA1 C1 CONECT CA1 4 OL CB1 HA11 HA12 CONECT CB1 4 CA1 NI HB11 HB12 CONECT C1 3 OL C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C6 3 C1 C5 H6 CONECT C4 3 C3 C5 C7 CONECT C7 3 C4 C8 C20 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 3 CB C7 C18 CONECT NI 3 CB1 C21 C22 CONECT C21 4 NI H211 H212 H213 CONECT C22 4 NI H221 H222 H223 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET CTX 57 HETSYN CTX TRANS FORM OF TAMOXIFEN HETNAM CTX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHY HETNAM 2 CTX LETHANAMINE FORMUL CTX C26 H29 N1 O1 RESIDUE CTY 121 CONECT C10 4 C11 C9 C34 H10 CONECT C11 4 C10 C12 O12 H11 CONECT C12 4 C11 C13 C35 O13 CONECT C13 4 C12 O2 C36 H13 CONECT O2 2 C13 C1 CONECT C2 4 C3 C1 C30 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C31 H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 C7 C32 O10 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C33 H8 CONECT C9 3 C10 C8 O11 CONECT O11 1 C9 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT O3 2 C3 C14 CONECT O7 2 C5 C22 CONECT C34 4 C10 H341 H342 H343 CONECT C33 4 C8 H331 H332 H333 CONECT C35 4 C12 H351 H352 H353 CONECT O12 2 C11 HO12 CONECT O13 2 C12 HO13 CONECT C36 4 C13 C37 H361 H362 CONECT C30 4 C2 H301 H302 H303 CONECT C32 4 C6 H321 H322 H323 CONECT O10 2 C6 C38 CONECT C22 4 O7 C23 O9 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 N1 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C23 HO8 CONECT C28 4 N1 H281 H282 H283 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O5 C19 CONECT C17 4 C16 C18 O6 H17 CONECT C18 4 C17 O4 C21 H18 CONECT O4 2 C14 C18 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT C20 4 O5 H201 H202 H203 CONECT C29 4 N1 H291 H292 H293 CONECT C21 4 C18 H211 H212 H213 CONECT C37 4 C36 H371 H372 H373 CONECT C31 4 C4 H311 H312 H313 CONECT C19 4 C16 H191 H192 H193 CONECT C38 4 O10 H381 H382 H383 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO8 1 O8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO6 1 O6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET CTY 121 HETNAM CTY CLARITHROMYCIN FORMUL CTY C38 H69 N1 O13 RESIDUE CTZ 54 CONECT N1 2 C2 C9 CONECT C2 4 N1 C3 C10 O33 CONECT C3 3 C2 N4 O18 CONECT N4 3 C3 C5 C9 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 N7 C19 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C26 CONECT C9 3 N1 N4 C8 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C14 H17 CONECT O18 1 C3 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 H25 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT O33 2 C2 H33 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 END HET CTZ 54 HETSYN CTZ 8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PH HETSYN 2 CTZ ENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE HETNAM CTZ C2-HYDROXY-COELENTERAZINE FORMUL CTZ C26 H21 N3 O4 RESIDUE CU 1 END HET CU 1 HETNAM CU COPPER (II) ION FORMUL CU Cu1 2+ RESIDUE CU1 1 END HET CU1 1 HETNAM CU1 COPPER (I) ION FORMUL CU1 Cu1 1+ RESIDUE CUA 2 CONECT CU1 1 CU2 CONECT CU2 1 CU1 END HET CUA 2 HETNAM CUA DINUCLEAR COPPER ION FORMUL CUA Cu2 RESIDUE CUB 20 CONECT C3Z 4 C2Z C4Z H31 H32 CONECT C2Z 4 C3Z C1Z H21 H22 CONECT C1Z 4 C2Z NZ H11 H12 CONECT NZ 3 C1Z CU CZ CONECT CU 1 NZ CONECT MO 4 S CZ OM2 OM1 CONECT S 2 MO CZ CONECT CZ 4 NZ MO S OM2 CONECT OM2 2 MO CZ CONECT C4Z 4 C3Z H41 H42 H43 CONECT OM1 1 MO CONECT H31 1 C3Z CONECT H32 1 C3Z CONECT H21 1 C2Z CONECT H22 1 C2Z CONECT H11 1 C1Z CONECT H12 1 C1Z CONECT H41 1 C4Z CONECT H42 1 C4Z CONECT H43 1 C4Z END HET CUB 20 HETNAM CUB CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER FORMUL CUB C5 H9 Cu1 Mo1 N1 O2 S1 5+ RESIDUE CUC 25 CONECT N 3 CA H H2 CONECT CA 4 N C C1 HA CONECT C 3 CA O H7 CONECT O 1 C CONECT C1 4 CA C2 C6 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H7 1 C CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET CUC 25 HETNAM CUC CYCLOHEXYLGLYCYL FORMUL CUC C8 H15 N1 O1 RESIDUE CUL 3 CONECT CU 2 CL1 CL2 CONECT CL1 1 CU CONECT CL2 1 CU END HET CUL 3 HETNAM CUL COPPER (II) CHLORIDE FORMUL CUL Cl2 Cu1 RESIDUE CUM 6 CONECT CU 1 S CONECT S 2 CU MO CONECT MO 3 S OM2 OM1 CONECT OM2 2 MO HO2 CONECT OM1 1 MO CONECT HO2 1 OM2 END HET CUM 6 HETNAM CUM CU(I)-S-MO(VI)(=O)OH CLUSTER FORMUL CUM Cu1 H1 Mo1 O2 S1 7+ RESIDUE CUN 6 CONECT CU 1 S CONECT S 2 CU MO CONECT MO 3 S OM2 OM1 CONECT OM2 2 MO HO2 CONECT OM1 1 MO CONECT HO2 1 OM2 END HET CUN 6 HETNAM CUN CU(I)-S-MO(IV)(=O)OH CLUSTER FORMUL CUN Cu1 H1 Mo1 O2 S1 5+ RESIDUE CUO 4 CONECT CU1 2 O1 O2 CONECT CU2 2 O1 O2 CONECT O1 2 CU1 CU2 CONECT O2 2 CU1 CU2 END HET CUO 4 HETSYN CUO CU-O2-CU LINKAGE HETNAM CUO CU2-O2 CLUSTER FORMUL CUO Cu2 O2 RESIDUE CUP 34 CONECT O3 1 C8 CONECT C8 3 O3 O2 C9 CONECT O2 2 C8 CU1 CONECT C9 4 C8 C10 N1 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT N1 3 C9 CU1 C1 CONECT CU1 3 O2 N1 O1 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 O1 C6 CONECT O1 2 CU1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 END HET CUP 34 HETNAM CUP (N-SALICYLIDEN-L-PHENYLALANATO)-COPPER(II) FORMUL CUP C16 H13 Cu1 N1 O3 RESIDUE CUS 33 CONECT O2 2 C8 CU1 CONECT C8 3 O2 O3 C9 CONECT O3 1 C8 CONECT C9 4 C8 C10 N1 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C16 C12 H11 CONECT C16 4 C11 H161 H162 H163 CONECT C12 4 C11 H121 H122 H123 CONECT N1 3 C9 CU1 C1 CONECT CU1 3 O2 N1 O1 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 O1 C6 CONECT O1 2 CU1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H6 1 C6 END HET CUS 33 HETNAM CUS (N-SALICYLIDEN-L-LEUCINATO)-COPPER(II) FORMUL CUS C13 H15 Cu1 N1 O3 RESIDUE CUZ 5 CONECT CU1 3 CU3 CU4 S1 CONECT CU2 3 CU3 CU4 S1 CONECT CU3 4 CU1 CU2 CU4 S1 CONECT CU4 4 CU1 CU2 CU3 S1 CONECT S1 4 CU1 CU2 CU3 CU4 END HET CUZ 5 HETNAM CUZ (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION FORMUL CUZ Cu4 S1 RESIDUE CVB 23 CONECT B 3 OB1 OB2 CP1 CONECT OB1 2 B HO11 CONECT OB2 2 B HO21 CONECT CP1 3 B CP2 CP6 CONECT CP2 3 CP1 CP3 HC21 CONECT CP3 3 CP2 CP4 HC31 CONECT CP4 3 CP3 CX1 CP5 CONECT CX1 3 CP4 CX2 HX11 CONECT CX2 3 CX1 CX3 HX21 CONECT CX3 3 CX2 OX1 OX2 CONECT OX1 2 CX3 H11 CONECT OX2 1 CX3 CONECT CP5 3 CP4 CP6 HC51 CONECT CP6 3 CP1 CP5 HC61 CONECT HO11 1 OB1 CONECT HO21 1 OB2 CONECT HC21 1 CP2 CONECT HC31 1 CP3 CONECT HX11 1 CX1 CONECT HX21 1 CX2 CONECT H11 1 OX1 CONECT HC51 1 CP5 CONECT HC61 1 CP6 END HET CVB 23 HETNAM CVB 4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID FORMUL CVB C9 H9 B1 O4 RESIDUE CVI 58 CONECT C1 3 C2 C8 C14 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C7 H61 CONECT C7 3 C2 C6 H71 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT C14 3 C1 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 N3 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C20 4 N1 H201 H202 H203 CONECT C21 4 N1 H211 H212 H213 CONECT C22 4 N2 H221 H222 H223 CONECT C23 4 N2 H231 H232 H233 CONECT C24 4 N3 H241 H242 H243 CONECT C25 4 N3 H251 H252 H253 CONECT N1 3 C5 C20 C21 CONECT N2 3 C11 C22 C23 CONECT N3 3 C17 C24 C25 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET CVI 58 HETNAM CVI CRYSTAL VIOLET FORMUL CVI C25 H30 N3 1+ RESIDUE CWR 19 CONECT C1 4 N2 N3 H11 H12 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT OXT 2 C3 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HXT 1 OXT CONECT HB23 1 CB2 END HET CWR 19 HETSYN CWR (ALA-SER-GLY) CHROMOPHORE HETNAM CWR (4-methyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl)acetic aci HETNAM 2 CWR d FORMUL CWR C6 H8 N2 O3 RESIDUE CX6 31 CONECT O1 2 C1 C7 CONECT O2 1 C5 CONECT N1 3 C1 C4 C5 CONECT C1 4 O1 N1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT C5 3 O2 N1 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 O1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 O4 CONECT C11 3 C6 C10 H11 CONECT O3 2 C9 C13 CONECT O4 2 C10 C12 CONECT C12 4 O4 C13 H121 H122 CONECT C13 4 O3 C12 H131 H132 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET CX6 31 HETNAM CX6 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2 HETNAM 2 CX6 ,1-B][1,3]BENZOXAZIN-11-ONE FORMUL CX6 C13 H13 N1 O4 RESIDUE CXA 28 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C12 4 C1 C13 H121 H122 CONECT C13 4 C12 C14 N17 HC13 CONECT C14 3 C13 O15 O16 CONECT O15 2 C14 HO15 CONECT O16 1 C14 CONECT N17 3 C13 S18 HN17 CONECT S18 4 N17 N19 O20 O21 CONECT N19 3 S18 H191 H192 CONECT O20 1 S18 CONECT O21 1 S18 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC13 1 C13 CONECT HO15 1 O15 CONECT HN17 1 N17 CONECT H191 1 N19 CONECT H192 1 N19 END HET CXA 28 HETNAM CXA PHENYLALANINE-N-SULFONAMIDE FORMUL CXA C9 H12 N2 O4 S1 RESIDUE CXB 28 CONECT C18 4 O17 H181 H182 H183 CONECT O17 2 C18 N16 CONECT N16 2 O17 C13 CONECT C13 3 N16 C11 C14 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C7 H10 CONECT C7 4 N10 B H71 H72 CONECT B 3 C7 OB1 OB2 CONECT OB1 2 B HB1 CONECT OB2 2 B HB2 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 H11 H12 CONECT N19 2 C14 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H10 1 N10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HB1 1 OB1 CONECT HB2 1 OB2 CONECT H15 1 C15 CONECT H11 1 N18 CONECT H12 1 N18 END HET CXB 28 HETNAM CXB [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]ME HETNAM 2 CXB THYLBORONIC ACID FORMUL CXB C7 H11 B1 N4 O4 S1 RESIDUE CXE 68 CONECT C1 4 C2 H011 H012 H013 CONECT C2 4 C1 C3 H021 H022 CONECT C3 4 C2 C4 H031 H032 CONECT C4 4 C3 C5 H041 H042 CONECT C5 4 C4 C6 H051 H052 CONECT C6 4 C5 C7 H061 H062 CONECT C7 4 C6 C8 H071 H072 CONECT C8 4 C7 C9 H081 H082 CONECT C9 4 C8 C10 H091 H092 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 O20 H191 H192 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 4 C21 O23 H221 H222 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 H26 CONECT H011 1 C1 CONECT H012 1 C1 CONECT H013 1 C1 CONECT H021 1 C2 CONECT H022 1 C2 CONECT H031 1 C3 CONECT H032 1 C3 CONECT H041 1 C4 CONECT H042 1 C4 CONECT H051 1 C5 CONECT H052 1 C5 CONECT H061 1 C6 CONECT H062 1 C6 CONECT H071 1 C7 CONECT H072 1 C7 CONECT H081 1 C8 CONECT H082 1 C8 CONECT H091 1 C9 CONECT H092 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 O26 END HET CXE 68 HETNAM CXE PENTAETHYLENE GLYCOL MONODECYL ETHER FORMUL CXE C20 H42 O6 RESIDUE CXF 22 CONECT C1 4 C2 C6 N8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N8 3 C1 C7 HN8 CONECT C7 3 N8 O9 H7 CONECT O9 1 C7 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN8 1 N8 CONECT H7 1 C7 END HET CXF 22 HETNAM CXF CYCLOHEXYLFORMAMIDE FORMUL CXF C7 H13 N1 O1 RESIDUE CXL 19 CONECT C1 4 C2 C6 O H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT O 2 C1 HO CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO 1 O END HET CXL 19 HETNAM CXL CYCLOHEXANOL FORMUL CXL C6 H12 O1 RESIDUE CXM 23 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 3 N ON1 ON2 CONECT ON1 1 CN CONECT ON2 2 CN HO2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO2 1 ON2 CONECT HXT 1 OXT END HET CXM 23 HETNAM CXM N-CARBOXYMETHIONINE FORMUL CXM C6 H11 N1 O4 S1 RESIDUE CXN 47 CONECT C1 3 O1 C2 N7 CONECT O1 1 C1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 N7 S4 H3 CONECT N7 3 C1 C3 C6 CONECT C6 4 N7 C8 C5 H6 CONECT C8 3 C6 O81 O82 CONECT O81 2 C8 H81 CONECT O82 1 C8 CONECT C5 4 C6 C51 C52 S4 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT S4 2 C3 C5 CONECT N2 3 C2 C21 HN2 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 3 C21 C23 C26 CONECT N25 2 O24 C26 CONECT O24 2 N25 C23 CONECT C23 3 C22 O24 C27 CONECT C26 3 C22 N25 C28 CONECT C27 4 C23 H271 H272 H273 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 CL C30 CONECT CL 1 C29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 O81 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT HN2 1 N2 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET CXN 47 HETSYN CXN [3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN HETNAM CXN CLOXACILLIN FORMUL CXN C19 H18 Cl1 N3 O5 S1 RESIDUE CXP 27 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO1 1 O1 END HET CXP 27 HETNAM CXP CYCLOHEXANE PROPIONIC ACID FORMUL CXP C9 H16 O2 RESIDUE CXR 56 CONECT O2B 1 PB CONECT PB 4 O2B O3A O1B O5D CONECT O3A 2 PB PA CONECT O1B 2 PB H1B CONECT O5D 2 PB C5D CONECT C5D 4 O5D C4D H11 H12 CONECT C4D 4 C5D C3D O4D H4' CONECT C3D 4 C4D O3D C2D H3' CONECT O3D 2 C3D H2 CONECT C2D 4 C3D O2D C1D H1 CONECT O2D 2 C2D H2' CONECT O4D 2 C4D C1D CONECT C1D 4 C2D O4D N1 H1' CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 N6 C5 CONECT N6 2 C6 HN6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H4 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H9 CONECT O2' 2 C2' H10 CONECT C3' 4 C2' O3' C4' H6 CONECT O3' 2 C3' H7 CONECT C4' 4 O4' C3' C5' H5 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O3A O5' O2A O1A CONECT O2A 1 PA CONECT O1A 2 PA H1A CONECT H1B 1 O1B CONECT H11 1 C5D CONECT H12 1 C5D CONECT H4' 1 C4D CONECT H3' 1 C3D CONECT H2 1 O3D CONECT H1 1 C2D CONECT H2' 1 O2D CONECT H1' 1 C1D CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H3 1 C2 CONECT H4 1 C1' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H5 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1A 1 O1A END HET CXR 56 HETSYN CXR CYCLIC ADP-RIBOSE HETNAM CXR CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE FORMUL CXR C15 H21 N5 O13 P2 RESIDUE CXS 33 CONECT S 4 O1 O2 O3 C1 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N H31 H32 CONECT N 3 C3 C4 HN CONECT C4 4 N C5 C9 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C4 C8 H91 H92 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN 1 N CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 END HET CXS 33 HETNAM CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID FORMUL CXS C9 H19 N1 O3 S1 RESIDUE CXT 97 CONECT C1 4 C2 O1 O2 H1 CONECT C2 4 C1 C3 O3 H2 CONECT C3 4 C2 C4 O4 H3 CONECT C4 4 C3 C5 O5 H4 CONECT C5 4 C4 C6 O1 H5 CONECT C6 4 C5 O12 H61 H62 CONECT C7 3 C8 O3 O13 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT O1 2 C1 C5 CONECT O2 2 C1 C22 CONECT O3 2 C2 C7 CONECT O13 1 C7 CONECT O4 2 C3 S1 CONECT S1 4 O4 O6 O7 O8 CONECT O6 2 S1 H6 CONECT O7 1 S1 CONECT O8 1 S1 CONECT O5 2 C4 S2 CONECT S2 4 O5 O9 O10 O11 CONECT O9 1 S2 CONECT O10 2 S2 H10 CONECT O11 1 S2 CONECT O12 2 C6 H121 CONECT C21 4 C22 C30 H211 H212 CONECT C22 4 O2 C21 C23 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 C37 C38 CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C34 C35 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C21 C25 C29 C39 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C36 H33 CONECT C34 4 C28 C33 H341 H342 CONECT C35 4 C28 C36 O21 H35 CONECT C36 3 C33 C35 C40 CONECT C37 3 C24 O22 O23 CONECT O22 2 C37 HB CONECT O23 1 C37 CONECT C38 3 C24 O24 O25 CONECT O24 2 C38 H24 CONECT O25 1 C38 CONECT C39 4 C30 H391 H392 H393 CONECT C40 3 C36 H401 H402 CONECT O21 2 C35 H21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 O6 CONECT H10 1 O10 CONECT H121 1 O12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT HB 1 O22 CONECT H24 1 O24 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H21 1 O21 END HET CXT 97 HETNAM CXT CARBOXYATRACTYLOSIDE FORMUL CXT C31 H46 O18 S2 RESIDUE CXX 45 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C13 H4 CONECT C5 4 C6 C13 H51 H52 CONECT C6 4 C5 C12 H61 H62 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N1 CONECT C13 3 C4 C5 C14 CONECT C14 3 C1 C13 N1 CONECT C17 4 C16 N2 H171 H172 CONECT C18 4 N2 H181 H182 H183 CONECT C7 3 C8 C12 H7 CONECT C12 3 C6 C11 C7 CONECT C15 4 C16 N1 H151 H152 CONECT C16 4 C17 C15 H161 H162 CONECT C19 4 N2 H191 H192 H193 CONECT N1 3 C11 C14 C15 CONECT N2 3 C17 C18 C19 CONECT CL2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H52 1 C5 CONECT H62 1 C6 END HET CXX 45 HETSYN CXX 3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-d HETSYN 2 CXX ibenz[b,f]azepine HETNAM CXX 3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPRO HETNAM 2 CXX PAN-1-AMINE FORMUL CXX C19 H23 Cl1 N2 RESIDUE CXY 57 CONECT O1B 1 PB CONECT PB 4 O1B O2B O1' O3A CONECT O2B 2 PB H2B CONECT O1' 2 PB C1' CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5D CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D H4 CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D H7 CONECT C1D 4 O4D C2D N1 H1D CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT N4 3 C4 HN41 HN42 CONECT O2 1 C2 CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5D H5B CONECT O2' 2 C2' H3 CONECT O3' 2 C3' H2 CONECT O4' 2 C4' H1 CONECT O5' 2 C1' C5' CONECT H2B 1 O2B CONECT H1A 1 O1A CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H4 1 O3D CONECT H2D 1 C2D CONECT H7 1 O2D CONECT H1D 1 C1D CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5D 1 C5' CONECT H5B 1 C5' CONECT H3 1 O2' CONECT H2 1 O3' CONECT H1 1 O4' END HET CXY 57 HETNAM CXY CYTIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE FORMUL CXY C14 H23 N3 O15 P2 RESIDUE CY0 50 CONECT CAI 3 CAF CAX HAI CONECT CAF 3 CAI CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAJ HAG CONECT CAJ 3 CAG CAX HAJ CONECT CAX 3 CAI CAJ NAT CONECT NAT 3 CAX C6 HAT CONECT C6 3 NAT C5 N1 CONECT C5 3 C6 CAM C4 CONECT CAM 3 C5 CAY HAM CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 CAL CONECT CAL 3 C4 CAK HAL CONECT CAK 3 CAL CAY HAK CONECT CAY 3 CAM CAK NAS CONECT NAS 3 CAY CAW HAS CONECT CAW 3 NAS OAC CAO CONECT OAC 1 CAW CONECT CAO 4 CAW CAN HAO1 HAO2 CONECT CAN 4 CAO SAU HAN1 HAN2 CONECT SAU 2 CAN CB CONECT CB 4 SAU CA HBC1 HBC2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OXT 2 C HOT CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAT 1 NAT CONECT HAM 1 CAM CONECT H2 1 C2 CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAS 1 NAS CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HOT 1 OXT END HET CY0 50 HETNAM CY0 S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-C HETNAM 2 CY0 YSTEINE FORMUL CY0 C20 H21 N5 O3 S1 RESIDUE CY1 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE OAC CM CONECT OAC 1 CZ CONECT CM 4 CZ HM1 HM2 HM3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET CY1 24 HETNAM CY1 ACETAMIDOMETHYLCYSTEINE FORMUL CY1 C6 H12 N2 O3 S1 RESIDUE CY3 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT N1 3 C HN11 HN12 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HN11 1 N1 CONECT HN12 1 N1 END HET CY3 15 HETNAM CY3 2-AMINO-3-MERCAPTO-PROPIONAMIDE FORMUL CY3 C3 H8 N2 O1 S1 RESIDUE CY4 25 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CA1 CONECT CA1 3 SG CA2 OA1 CONECT CA2 4 CA1 CA3 HA22 HA23 CONECT OA1 1 CA1 CONECT CA3 4 CA2 CA4 HA32 HA33 CONECT CA4 4 CA3 HA41 HA42 HA43 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA22 1 CA2 CONECT HA23 1 CA2 CONECT HA32 1 CA3 CONECT HA33 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA43 1 CA4 CONECT HXT 1 OXT END HET CY4 25 HETNAM CY4 S-BUTYRYL-CYSTEIN FORMUL CY4 C7 H13 N1 O3 S1 RESIDUE CY6 82 CONECT C5 4 C6 H51 H52 H53 CONECT C6 3 C5 O7 C10 CONECT O7 2 C6 N8 CONECT N8 2 O7 C9 CONECT C9 3 N8 C10 C11 CONECT C10 3 C6 C9 H10 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C18 H14 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 3 C14 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 C29 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C29 3 C21 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 C40 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 C38 CONECT C38 4 O37 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C32 C41 H401 H402 CONECT C41 4 C40 C42 C45 H41 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 C45 H44 CONECT C45 3 C41 N44 O46 CONECT O46 1 C45 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H10 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 N44 END HET CY6 82 HETNAM CY6 N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROL HETNAM 2 CY6 IDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC HETNAM 3 CY6 -8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE FORMUL CY6 C29 H42 N4 O7 RESIDUE CYA 2 END HET CYA 2 HETNAM CYA TWO OXYGEN ATOMS BOUND TO SG OF CYS FORMUL CYA O2 RESIDUE CYB 82 CONECT CHA 3 C1A C4D HHA CONECT NA 2 C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 NA C3A CHB CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 4 C4A C1B HHB1 HHB2 CONECT NB 3 C1B C4B HB CONECT C1B 4 CHB NB C2B H1B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B OB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT OB 1 C4B CONECT NC 3 C1C C4C HC CONECT C1C 3 NC C2C OC CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C CAC CONECT C4C 4 NC C3C CHD H4C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT OC 1 C1C CONECT CHD 4 C4C C1D HHD1 HHD2 CONECT ND 3 C1D C4D HD CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HHB1 1 CHB CONECT HHB2 1 CHB CONECT HB 1 NB CONECT H1B 1 C1B CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HC 1 NC CONECT H2C 1 C2C CONECT H4C 1 C4C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HHD1 1 CHD CONECT HHD2 1 CHD CONECT HD 1 ND CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET CYB 82 HETNAM CYB PHYCOUROBILIN FORMUL CYB C32 H40 N4 O6 RESIDUE CYC 83 CONECT CHA 3 C1A C4D HHA CONECT NA 2 C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 NA C3A CHB CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 3 C4A C1B HHB CONECT NB 3 C1B C4B HB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B OB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT OB 1 C4B CONECT NC 3 C1C C4C HC CONECT C1C 3 NC C2C OC CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 NC C3C CHD CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT OC 1 C1C CONECT CHD 3 C4C C1D HHD CONECT ND 3 C1D C4D HD CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HHB 1 CHB CONECT HB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HC 1 NC CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HHD 1 CHD CONECT HD 1 ND CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET CYC 83 HETNAM CYC PHYCOCYANOBILIN FORMUL CYC C33 H40 N4 O6 RESIDUE CYD 33 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 4 SG C2 H11 H12 CONECT N1 3 C5 HN11 HN12 CONECT C5 4 N1 C4 C6 H5 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C1 C3 O1 CONECT O1 1 C2 CONECT C6 3 C5 OT3 OT4 CONECT OT3 2 C6 HT3 CONECT OT4 1 C6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HT3 1 OT3 END HET CYD 33 HETNAM CYD 2-AMINO-6-(CYSTEIN-S-YL)-5-OXO-HEXANOIC ACID FORMUL CYD C9 H16 N2 O5 S1 RESIDUE CYE 124 CONECT N16 3 C2 H55 H56 CONECT C2 4 N16 C3 H2 H3 CONECT C3 4 C2 C39 H4 H5 CONECT C39 4 C3 N14 H43 H44 CONECT N14 3 C39 C38 C40 CONECT C38 3 N14 C36 H42 CONECT C36 3 C38 N13 C37 CONECT N13 3 C36 C35 H40 CONECT C35 3 N13 O7 C34 CONECT O7 1 C35 CONECT C34 3 C35 C31 N12 CONECT C31 3 C34 C30 H35 CONECT C30 3 C31 N11 C32 CONECT N11 3 C30 C29 H34 CONECT C29 3 N11 O6 C28 CONECT O6 1 C29 CONECT C28 3 C29 C25 N10 CONECT C25 3 C28 C24 H29 CONECT C24 3 C25 N9 C26 CONECT N9 3 C24 C23 H28 CONECT C23 3 N9 O5 C41 CONECT O5 1 C23 CONECT C41 4 C23 C21 H45 H46 CONECT C21 4 C41 C20 H26 H27 CONECT C20 4 C21 N8 H24 H25 CONECT N8 3 C20 C22 H23 CONECT C22 3 N8 O4 C19 CONECT O4 1 C22 CONECT C19 3 C22 C16 N7 CONECT C16 3 C19 C15 H17 CONECT C15 3 C16 N6 C17 CONECT N6 3 C15 C14 H16 CONECT C14 3 N6 O3 C13 CONECT O3 1 C14 CONECT C13 3 C14 C10 N5 CONECT C10 3 C13 C9 H11 CONECT C9 3 C10 N4 C11 CONECT N4 3 C9 C8 H10 CONECT C8 3 N4 O2 C7 CONECT O2 1 C8 CONECT C7 3 C8 N2 N3 CONECT N2 2 C7 C4 CONECT C4 3 N2 N15 C5 CONECT N15 3 C4 C44 H51 CONECT C44 3 N15 O8 C45 CONECT O8 1 C44 CONECT C45 4 C44 C43 H52 H53 CONECT C43 4 C45 C42 H49 H50 CONECT C42 4 C43 N1 H47 H48 CONECT N1 3 C42 C1 H1 CONECT C1 3 N1 O1 C40 CONECT O1 1 C1 CONECT C40 3 N14 C1 C37 CONECT C37 3 C36 C40 H41 CONECT C5 3 C4 N3 H6 CONECT N3 3 C7 C5 C6 CONECT C6 4 N3 H7 H8 H9 CONECT C11 3 C9 N5 H12 CONECT N5 3 C13 C11 C12 CONECT C12 4 N5 H13 H14 H15 CONECT C17 3 C15 N7 H18 CONECT N7 3 C19 C17 C18 CONECT C18 4 N7 H19 H20 H22 CONECT C26 3 C24 N10 H30 CONECT N10 4 C28 C26 C27 H21 CONECT C27 4 N10 H31 H32 H33 CONECT C32 3 C30 N12 H36 CONECT N12 3 C34 C32 C33 CONECT C33 4 N12 H37 H38 H39 CONECT H55 1 N16 CONECT H56 1 N16 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H43 1 C39 CONECT H44 1 C39 CONECT H42 1 C38 CONECT H40 1 N13 CONECT H35 1 C31 CONECT H34 1 N11 CONECT H29 1 C25 CONECT H28 1 N9 CONECT H45 1 C41 CONECT H46 1 C41 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H23 1 N8 CONECT H17 1 C16 CONECT H16 1 N6 CONECT H11 1 C10 CONECT H10 1 N4 CONECT H51 1 N15 CONECT H52 1 C45 CONECT H53 1 C45 CONECT H49 1 C43 CONECT H50 1 C43 CONECT H47 1 C42 CONECT H48 1 C42 CONECT H1 1 N1 CONECT H41 1 C37 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H22 1 C18 CONECT H30 1 C26 CONECT H21 1 N10 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H36 1 C32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C33 END HET CYE 124 HETNAM CYE 45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20, HETNAM 2 CYE 26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,42,45 HETNAM 3 CYE ,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,7~.1~10 HETNAM 4 CYE ,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-1(46),4(52 HETNAM 5 CYE ),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-DODE HETNAM 6 CYE CAENE FORMUL CYE C45 H55 N16 O8 1+ RESIDUE CYF 59 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C7 CONECT O3 2 C6 HO3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C14 H10 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 NL CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 O4 O5 CONECT O4 1 C20 CONECT O5 2 C20 HO5 CONECT NL 3 C17 CL HNL CONECT CL 3 NL OL CAL CONECT OL 1 CL CONECT CAL 4 CL SG HAL3 HAL2 CONECT SG 2 CAL CB CONECT CB 4 SG CA HB3 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT O 1 C CONECT C 3 CA O NT CONECT NT 3 C HNT1 HNT2 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HO5 1 O5 CONECT HNL 1 NL CONECT HAL3 1 CAL CONECT HAL2 1 CAL CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HNT1 1 NT CONECT HNT2 1 NT END HET CYF 59 HETNAM CYF 5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2 HETNAM 2 CYF -(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC A HETNAM 3 CYF CID FORMUL CYF C25 H23 N3 O7 S1 RESIDUE CYG 30 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD1 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB13 HB12 CONECT CG1 4 CB1 CD1 HG13 HG12 CONECT CD1 3 SG CG1 OE2 CONECT OE2 1 CD1 CONECT C1 3 CA1 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB13 1 CB1 CONECT HB12 1 CB1 CONECT HG13 1 CG1 CONECT HG12 1 CG1 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET CYG 30 HETNAM CYG 2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANYLCARBONYL)-BUTYRIC HETNAM 2 CYG ACID FORMUL CYG C8 H14 N2 O5 S1 RESIDUE CYH 17 CONECT C1 3 O1 C2 C6 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET CYH 17 HETNAM CYH CYCLOHEXANONE FORMUL CYH C6 H10 O1 RESIDUE CYI 19 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N 2 C4 C CONECT C 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET CYI 19 HETNAM CYI CYCLOHEXYL ISOCYANIDE FORMUL CYI C7 H11 N1 RESIDUE CYJ 52 CONECT O4 1 C11 CONECT C11 3 O4 O3 C10 CONECT O3 2 C11 H3 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 C3 H8 CONECT C7 4 C8 N6 H7C1 H7C2 CONECT N6 3 C7 C5 H6 CONECT C5 4 N6 C4 H5C1 H5C2 CONECT C3 4 C8 C2 C4 HA CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT C4 3 C5 C3 NZ CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HB CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H3 1 O3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 N6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HA 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1 1 O1 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET CYJ 52 HETSYN CYJ 2-AMINO-6-(3-CARBOXY-1-[(4-CARBOXY-2-OXO-BUTYLAMINO)-ME HETSYN 2 CYJ THYL]-PROPYLIDENEAMINO)-HEXANOIC ACID HETNAM CYJ (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)P HETNAM 2 CYJ IPERIDIN-3-YLIDENE]-L-LYSINE FORMUL CYJ C16 H27 N3 O6 RESIDUE CYL 25 CONECT C1 4 C2 N1 C7 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H61 H62 CONECT N1 3 C1 HN11 HN12 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT C7 3 C1 C5 H7 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT HO6 1 O6 END HET CYL 25 HETNAM CYL VALIENAMINE FORMUL CYL C7 H13 N1 O4 RESIDUE CYM 17 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CD CONECT CD 4 SG HD1 HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET CYM 17 HETNAM CYM S-METHYLCYSTEINE FORMUL CYM C4 H9 N1 O2 S1 RESIDUE CYN 2 CONECT C 1 N CONECT N 1 C END HET CYN 2 HETNAM CYN CYANIDE ION FORMUL CYN C1 N1 1- RESIDUE CYO 3 END HET CYO 3 HETNAM CYO OXYGENS BOUND TO CYS SG FORMUL CYO O3 RESIDUE CYP 62 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT O12 2 C1 HO2 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CA4 CONECT CA4 4 SG2 CB4 CA5 HA4 CONECT CB4 3 CA4 CG4 CH4 CONECT CG4 3 CB4 CD4 HG4 CONECT CD4 3 CG4 CE4 HD4 CONECT CE4 3 CD4 CZ4 HE4 CONECT CZ4 3 CE4 CH4 HZ4 CONECT CH4 3 CB4 CZ4 CH5 CONECT CH5 3 CH4 CZ5 CB5 CONECT CZ5 3 CH5 CE5 HZ5 CONECT CE5 3 CZ5 CD5 HE5 CONECT CD5 3 CE5 CG5 HD5 CONECT CG5 3 CD5 CB5 HG5 CONECT CB5 3 CH5 CG5 CA5 CONECT CA5 4 CA4 CB5 O5 HA5 CONECT O5 2 CA5 HO5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HO2 1 O12 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA4 1 CA4 CONECT HG4 1 CG4 CONECT HD4 1 CD4 CONECT HE4 1 CE4 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 CONECT HE5 1 CE5 CONECT HD5 1 CD5 CONECT HG5 1 CG5 CONECT HA5 1 CA5 CONECT HO5 1 O5 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 END HET CYP 62 HETNAM CYP 9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,10-DIHYDRO PHENANTHR HETNAM 2 CYP ENE FORMUL CYP C24 H27 N3 O7 S1 RESIDUE CYQ 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG P HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT P 4 CD O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET CYQ 22 HETSYN CYQ S-METHYL PHOSPHOCYSTEINE HETNAM CYQ 2-AMINO-3-PHOSPHONOMETHYLSULFANYL-PROPIONIC ACID FORMUL CYQ C4 H10 N1 O5 P1 S1 RESIDUE CYR 37 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 N2 C3 HC2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N7 SG CONECT N7 3 C7 HN71 HN72 CONECT SG 2 C7 CB CONECT CB 4 SG CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET CYR 37 HETSYN CYR L-CYSTEIN-S-1-(IMINOMETHYL)-L-ORNITHINE HETNAM CYR N~5~-[{[(2R)-2-AMINO-2-CARBOXYETHYL]SULFANYL}(IMINIO)ME HETNAM 2 CYR THYL]-L-ORNITHINATE FORMUL CYR C9 H19 N4 O4 S1 1+ RESIDUE CYS 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET CYS 14 HETNAM CYS CYSTEINE FORMUL CYS C3 H7 N1 O2 S1 RESIDUE CYT 13 CONECT N3 3 C4 C2 HN3 CONECT C4 3 N3 N4 C5 CONECT N1 2 C2 C6 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CYT 13 HETSYN CYT CYTOSINE HETNAM CYT 6-AMINOPYRIMIDIN-2(1H)-ONE FORMUL CYT C4 H5 N3 O1 RESIDUE CYU 151 CONECT P1 4 O4 O5 O6 O7 CONECT O1 2 C11 HO1 CONECT O2 2 C13 HO2 CONECT O3 2 C15 C45 CONECT O4 2 P1 C17 CONECT O5 2 P1 HO5 CONECT O6 2 P1 HO6 CONECT O7 1 P1 CONECT O8 2 C16 C19 CONECT O9 2 C21 HO9 CONECT O10 2 C19 C23 CONECT O11 2 C29 C28 CONECT N1 1 C1 CONECT N2 2 C27 C29 CONECT C1 2 N1 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C50 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C49 CONECT C8 3 C7 C9 C48 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 C47 H10 CONECT C11 4 O1 C10 C12 H11 CONECT C12 4 C11 C13 C46 H12 CONECT C13 4 O2 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 O3 C14 C16 H15 CONECT C16 4 O8 C15 C17 H16 CONECT C17 4 O4 C16 C18 H17 CONECT C18 4 C17 C19 C43 C44 CONECT C19 4 O8 O10 C18 C20 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 O9 C20 C22 H21 CONECT C22 4 C21 C23 C42 H22 CONECT C23 4 O10 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N2 C26 C28 CONECT C29 3 O11 N2 C30 CONECT C28 3 O11 C27 H28 CONECT C30 4 C29 C31 C41 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 N3 H321 H322 CONECT C41 4 C30 H411 H412 H413 CONECT C42 4 C22 H421 H422 H423 CONECT C43 4 C18 H431 H432 H433 CONECT C44 4 C18 H441 H442 H443 CONECT C45 4 O3 H451 H452 H453 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C10 H471 H472 H473 CONECT C48 4 C8 H481 H482 H483 CONECT C49 4 C7 H491 H492 H493 CONECT C50 4 C3 H501 H502 H503 CONECT C33 3 C34 N3 O12 CONECT C34 4 C33 C35 O13 H34 CONECT C35 4 C34 C36 O14 H35 CONECT C36 4 C35 C37 N4 H36 CONECT C37 4 C36 O15 H371 H372 CONECT C38 4 O15 H381 H382 H383 CONECT C39 4 N4 H391 H392 H393 CONECT C40 4 N4 H401 H402 H403 CONECT N3 3 C32 C33 HN3 CONECT N4 3 C36 C39 C40 CONECT O12 1 C33 CONECT O13 2 C34 HO13 CONECT O14 2 C35 HO14 CONECT O15 2 C37 C38 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HN3 1 N3 CONECT HO13 1 O13 CONECT HO14 1 O14 END HET CYU 151 HETNAM CYU CALYCULIN A FORMUL CYU C50 H81 N4 O15 P1 RESIDUE CYX 19 CONECT C1 3 C2 O3 H11 CONECT C2 3 C1 C4 C5 CONECT O3 1 C1 CONECT C4 3 C2 H41 H42 CONECT C5 4 C2 C6 H51 H52 CONECT C6 4 C5 P7 H61 H62 CONECT P7 4 C6 O8 O9 O10 CONECT O8 2 P7 H81 CONECT O9 2 P7 H91 CONECT O10 1 P7 CONECT H11 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 O8 CONECT H91 1 O9 END HET CYX 19 HETNAM CYX (3-FORMYL-BUT-3-ENYL)-PHOSPHONIC ACID FORMUL CYX C5 H9 O4 P1 RESIDUE CYY 25 CONECT C1 4 C2 C6 N1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT N1 3 C1 HN11 HN12 CONECT N3 3 C3 HN31 HN32 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET CYY 25 HETNAM CYY 2-DEOXYSTREPTAMINE FORMUL CYY C6 H14 N2 O3 RESIDUE CYZ 40 CONECT C1 4 C2 C6 C8 H11A CONECT C2 4 C1 C3 C7 H21 CONECT C3 3 C2 C4 H31A CONECT C4 3 C3 C5 H41 CONECT C5 4 C4 C6 C7 H51 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C2 C5 H71 H72 CONECT C8 4 C1 N1 N2 H81 CONECT N1 3 C8 S1 HN1 CONECT S1 4 N1 C9 O1 O2 CONECT C9 3 S1 C10 C11 CONECT C10 3 C9 N2 C14 CONECT N2 3 C8 C10 HN2 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 S2 CONECT C13 3 C12 C14 CL CONECT C14 3 C10 C13 H14 CONECT CL 1 C13 CONECT S2 4 C12 O3 O4 N3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 S2 H31 H32 CONECT H11A 1 C1 CONECT H21 1 C2 CONECT H31A 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H31 1 N3 CONECT H32 1 N3 END HET CYZ 40 HETSYN CYZ 3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-6-CHLORO-3,4- DIHYDRO-2H HETSYN 2 CYZ -1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE HETNAM CYZ CYCLOTHIAZIDE FORMUL CYZ C14 H16 Cl1 N3 O4 S2 RESIDUE CZ2 18 CONECT N 3 CA H2 H CONECT CA 4 N CB C HCA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB AS CONECT C 3 CA O OXT CONECT O 1 C CONECT AS 3 SG O1 O2 CONECT O1 2 AS HO1 CONECT O2 2 AS HO2 CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET CZ2 18 HETSYN CZ2 THIARSA DIHYDROXY CYSTEINE HETNAM CZ2 S-(DIHYDROXYARSINO)CYSTEINE FORMUL CZ2 C3 H8 As1 N1 O4 S1 RESIDUE CZA 45 CONECT O2 1 C6 CONECT C6 3 O2 C3 C5 CONECT C3 3 C6 C2 C4 CONECT C2 3 C3 O1 C1 CONECT O1 1 C2 CONECT C1 4 C2 H11 H12 H13 CONECT C5 4 C6 C7 N1 H5 CONECT C7 4 C5 C15 C8 H7 CONECT C15 3 C7 C16 C14 CONECT C16 3 C15 N2 H161 CONECT N2 3 C16 C17 HN2 CONECT C17 3 N2 C14 C18 CONECT C14 3 C15 C17 C13 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C13 H20 CONECT C13 3 C14 C20 C12 CONECT C12 4 C13 C8 H121 H122 CONECT C8 4 C7 C12 C9 H8 CONECT C9 4 C8 C10 C11 N1 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT N1 3 C5 C9 C4 CONECT C4 3 C3 N1 O3 CONECT O3 2 C4 HO3 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H161 1 C16 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET CZA 45 HETNAM CZA (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A HETNAM 2 CZA ,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4, HETNAM 3 CZA 5,6-CD]INDOL-11-ONE FORMUL CZA C20 H20 N2 O3 RESIDUE CZB 56 CONECT O18 1 C3 CONECT C3 3 O18 N4 C2 CONECT N4 3 C3 C5 C9 CONECT C5 3 N4 C6 H5 CONECT C9 3 N4 C8 N1 CONECT C8 4 C9 C26 N7 H8 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C19 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 O25 CONECT O25 2 C22 H25 CONECT N1 2 C9 C2 CONECT C2 4 C3 N1 O33 C10 CONECT O33 2 C2 O34 CONECT O34 2 O33 H34 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 BR17 C15 CONECT BR17 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN7 1 N7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 O25 CONECT H34 1 O34 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET CZB 56 HETSYN CZB BR-COELENETERAZINE HETNAM CZB (2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-H HETNAM 2 CZB YDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ON HETNAM 3 CZB E FORMUL CZB C26 H22 Br1 N3 O4 RESIDUE CZH 55 CONECT N1 2 C2 C9 CONECT C2 4 N1 C3 C10 O33 CONECT C3 3 C2 N4 O18 CONECT N4 3 C3 C5 C9 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 N7 C19 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C26 CONECT C9 3 N1 N4 C8 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C14 H17 CONECT O18 1 C3 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 H25 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT O33 2 C2 O34 CONECT O34 2 O33 H34 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 O34 END HET CZH 55 HETSYN CZH 8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROX HETSYN 2 CZH Y-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE HETNAM CZH C2-HYDROPEROXY-COELENTERAZINE FORMUL CZH C26 H21 N3 O5 RESIDUE CZI 56 CONECT I 1 C14 CONECT C14 3 I C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C10 CONECT C10 4 C11 C2 H101 H102 CONECT C2 4 C10 O33 N1 C3 CONECT O33 2 C2 O34 CONECT O34 2 O33 H34 CONECT N1 2 C2 C9 CONECT C9 3 N1 N4 C8 CONECT N4 3 C9 C3 C5 CONECT C3 3 C2 N4 O18 CONECT O18 1 C3 CONECT C5 3 N4 C6 H5 CONECT C8 4 C9 C26 N7 H8 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C19 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 O25 CONECT O25 2 C22 H25 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H34 1 O34 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN7 1 N7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 O25 END HET CZI 56 HETSYN CZI I-COELENETERAZINE HETNAM CZI (2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4-IO HETNAM 2 CZI DOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE FORMUL CZI C26 H22 I1 N3 O4 RESIDUE CZM 46 CONECT OA 2 CA2 HOA CONECT CA2 3 OA CA3 CA1 CONECT CA3 3 CA2 CA4 CA7 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 CA1 HA6 CONECT CA1 3 CA2 CA6 CA CONECT CA 3 CA1 NA HA CONECT NA 2 CA CC1 CONECT CC1 3 NA CC6 CC2 CONECT CC6 3 CC1 CC5 HC6 CONECT CC5 3 CC6 CC4 HC5 CONECT CC4 3 CC5 CC3 HC4 CONECT CC3 3 CC4 CC2 HC3 CONECT CC2 3 CC1 CC3 NB CONECT NB 2 CC2 CB CONECT CB 3 NB CB1 HB CONECT CB1 3 CB CB6 CB2 CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB5 CB3 HB4 CONECT CB3 3 CB4 CB2 CB7 CONECT CB2 3 CB1 CB3 OB CONECT OB 2 CB2 HOB CONECT CB7 4 CB3 HB71 HB72 HB73 CONECT CA7 4 CA3 HA71 HA72 HA73 CONECT HOA 1 OA CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA 1 CA CONECT HC6 1 CC6 CONECT HC5 1 CC5 CONECT HC4 1 CC4 CONECT HC3 1 CC3 CONECT HB 1 CB CONECT HB6 1 CB6 CONECT HB5 1 CB5 CONECT HB4 1 CB4 CONECT HOB 1 OB CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB73 1 CB7 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA73 1 CA7 END HET CZM 46 HETSYN CZM 3,3'-ME2-SALOPHEN HETNAM CZM 'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2- HETNAM 2 CZM DIAMINE' FORMUL CZM C22 H20 N2 O2 RESIDUE CZN 62 CONECT O21 1 C3 CONECT C3 3 O21 N4 C2 CONECT N4 3 C3 C5 C9 CONECT C5 3 N4 C6 H5 CONECT C9 3 N4 C8 N1 CONECT C8 4 C9 N7 C29 H8 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C22 CONECT C22 3 C6 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT O28 2 C25 H28 CONECT C29 4 C8 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT N1 2 C9 C2 CONECT C2 4 C3 N1 O36 C10 CONECT O36 2 C2 O37 CONECT O37 2 O36 H37 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C18 3 C13 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 H20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 O28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 O37 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 END HET CZN 62 HETSYN CZN N-COELENETERAZINE HETNAM CZN (2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(2 HETNAM 2 CZN -NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H) HETNAM 3 CZN -ONE FORMUL CZN C30 H25 N3 O4 RESIDUE CZP 60 CONECT O25 2 C22 H25 CONECT C22 3 O25 C23 C21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C24 C20 C6 CONECT C6 3 C19 N7 C5 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C26 C9 H8 CONECT C26 4 C8 C27 H261 H262 CONECT C27 4 C26 C28 C31 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C27 C30 H311 H312 CONECT C9 3 C8 N4 N1 CONECT N4 3 C9 C5 C3 CONECT C5 3 C6 N4 H5 CONECT N1 2 C9 C2 CONECT C2 4 N1 C3 O32 C10 CONECT C3 3 N4 C2 O18 CONECT O18 1 C3 CONECT O32 2 C2 O1 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O17 C15 CONECT O17 2 C14 H17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 2 O32 HO1 CONECT H25 1 O25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 O17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO1 1 O1 END HET CZP 60 HETSYN CZP CP-COELENETERAZINE HETNAM CZP (8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPEROXY-2-(4-HYDROXYBE HETNAM 2 CZP NZYL)-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRA HETNAM 3 CZP ZIN-3(2H)-ONE FORMUL CZP C25 H27 N3 O5 RESIDUE CZZ 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA SG HCB1 HCB2 CONECT SG 2 CB AS CONECT AS 2 SG O1 CONECT O1 2 AS HO1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HO1 1 O1 CONECT HXT 1 OXT END HET CZZ 16 HETNAM CZZ THIARSAHYDROXY-CYSTEINE FORMUL CZZ C3 H7 As1 N1 O3 S1 RESIDUE D01 48 CONECT N1 3 C1 C8 HN1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 S1 CONECT S1 4 C8 O1 O2 N2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 C9 C20 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C9 N3 H101 H102 CONECT N3 3 C10 C11 C19 CONECT C11 3 N3 O3 C12 CONECT O3 1 C11 CONECT C12 3 C11 C13 S2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N4 CONECT C15 3 C14 S2 C16 CONECT S2 2 C12 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N4 H18 CONECT N4 3 C14 C18 O4 CONECT O4 1 N4 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 N2 C19 H201 H202 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET D01 48 HETSYN D01 2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] CAR HETSYN 2 D01 BONYL]THIENO[3,2-B]PYRIDINE N-OXIDE HETNAM D01 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL} HETNAM 2 D01 CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE FORMUL D01 C20 H17 Cl1 N4 O4 S2 RESIDUE D05 45 CONECT N8 3 C7 C9 HN8 CONECT C7 3 N8 N6 C20 CONECT N6 2 C7 C5 CONECT C5 3 N6 C4 N1 CONECT C4 3 C5 C9 C3 CONECT C9 3 N8 C4 O9 CONECT N1 3 C5 N2 C11 CONECT N2 2 N1 C3 CONECT C3 3 C4 N2 C1 CONECT O9 1 C9 CONECT C11 3 N1 C16 C12 CONECT C16 3 C11 C15 CL16 CONECT C12 3 C11 C13 CL12 CONECT C15 3 C16 C14 H15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 CL14 CONECT CL14 1 C14 CONECT C1 4 C3 C2 H11 H12 CONECT C2 4 C1 H21 H22A H23A CONECT C20 4 C7 C21 H201 H202 CONECT CL16 1 C16 CONECT CL12 1 C12 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O23 CONECT C24 3 C23 C25 O24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O23 2 C23 H23 CONECT O24 2 C24 H24 CONECT HN8 1 N8 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23A 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H23 1 O23 CONECT H24 1 O24 END HET D05 45 HETSYN D05 DIN-232305 HETNAM D05 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENY HETNAM 2 D05 L)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE FORMUL D05 C20 H15 Cl3 N4 O3 RESIDUE D10 32 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET D10 32 HETNAM D10 DECANE FORMUL D10 C10 H22 RESIDUE D11 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB P CONECT P 4 OG1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HXT 1 OXT END HET D11 22 HETSYN D11 O-PHOSPHONO-D-THREONINE HETNAM D11 D-PHOSHPHOTHREONINE FORMUL D11 C4 H10 N1 O6 P1 RESIDUE D12 38 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET D12 38 HETNAM D12 DODECANE FORMUL D12 C12 H26 RESIDUE D13 43 CONECT C1 3 N2 N5 C18 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 N5 C12 CONECT N5 3 C1 C4 HN5 CONECT C6 3 C3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C4 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 I14 C15 CONECT I14 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C1 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 S24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT S24 3 C21 O24 C25 CONECT O24 1 S24 CONECT C25 4 S24 H251 H252 H253 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET D13 43 HETNAM D13 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IM HETNAM 2 D13 IDAZOL-4-YL]-PYRIDINE FORMUL D13 C21 H16 I1 N3 O1 S1 RESIDUE D16 54 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 CM2 N3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 CP1 CONECT C11 3 S13 C16 C CONECT S13 2 C11 C14 CONECT C14 3 N10 S13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N10 HP11 HP12 HP13 CONECT HN1 1 N1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HP13 1 CP1 END HET D16 54 HETSYN D16 ZD1694 HETNAM D16 TOMUDEX FORMUL D16 C21 H22 N4 O6 S1 RESIDUE D18 61 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT C8 4 C10 C9 N2 H8 CONECT N2 3 C8 C7 HN2 CONECT C7 4 N2 N1 C4 H7 CONECT N1 3 C7 HN11 HN12 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 CB O1 CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 CB' O1 C1' CONECT O1 2 CA CA' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N1' N2' H7' CONECT N1' 3 C7' HN'1 HN'2 CONECT N2' 3 C7' C8' HN2' CONECT C8' 4 N2' C9' CAX H8' CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT CAX 4 C8' H1'1 H1'2 H1'3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT HN2' 1 N2' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H1'1 1 CAX CONECT H1'2 1 CAX CONECT H1'3 1 CAX END HET D18 61 HETSYN D18 FURAMIDINE DERIVATIVE HETNAM D18 2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN FORMUL D18 C24 H32 N4 O1 RESIDUE D19 57 CONECT C10 4 C9 C8 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C10 C9 N2 H8 CONECT N2 3 C8 C7 HN2 CONECT C7 4 N2 N1 C4 H7 CONECT N1 3 C7 HN11 HN12 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 CB O1 CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 CB' O1 C1' CONECT O1 2 CA CA' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N1' N2' H7' CONECT N1' 3 C7' HN'1 HN'2 CONECT N2' 3 C7' C8' HN2' CONECT C8' 4 N2' C9' CAX H8' CONECT C9' 4 C8' CAX H9'1 H9'2 CONECT CAX 4 C8' C9' H1'1 H1'2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT HN2' 1 N2' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H1'1 1 CAX CONECT H1'2 1 CAX END HET D19 57 HETSYN D19 FURAMIDINE DERIVATIVE HETNAM D19 2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL D19 C24 H28 N4 O1 RESIDUE D1B 42 CONECT C1 3 S2 C5 C15 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C1 C4 H5 CONECT C6 3 C3 N7 N10 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 N10 C14 CONECT N10 3 C6 C9 H10 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C21 CONECT C14 3 C9 C13 H14 CONECT C15 3 C1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 N22 N23 CONECT N22 3 C21 H221 H222 CONECT N23 2 C21 H23 CONECT C24 3 C18 N25 N26 CONECT N25 2 C24 H25 CONECT N26 3 C24 H261 H262 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 N23 CONECT H25 1 N25 CONECT H261 1 N26 CONECT H262 1 N26 END HET D1B 42 HETNAM D1B 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZI HETNAM 2 D1B MIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE FORMUL D1B C19 H16 N6 S1 RESIDUE D1D 16 CONECT S1 2 C1 S4 CONECT C1 4 S1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 S4 H4C1 H4C2 CONECT S4 2 S1 C4 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 END HET D1D 16 HETNAM D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL FORMUL D1D C4 H8 O2 S2 RESIDUE D1G 29 CONECT C_1 3 C_2 C_5 C_6 CONECT C_2 3 C_1 C_3 H_2 CONECT C_3 3 C_2 C_4 H_3 CONECT C_4 3 C_3 N_1 H_4 CONECT N_1 2 C_4 C_5 CONECT C_5 3 C_1 N_1 H_5 CONECT C_6 3 C_1 C_7 O_1 CONECT C_7 3 C_6 C_8 H_7 CONECT C_8 3 C_7 C_9 H_8 CONECT C_9 3 C_8 O_1 C10 CONECT O_1 2 C_6 C_9 CONECT C10 4 C_9 N_2 H101 H102 CONECT N_2 3 C10 C11 C12 CONECT C11 4 N_2 H111 H112 H113 CONECT C12 4 N_2 H121 H122 H123 CONECT H_2 1 C_2 CONECT H_3 1 C_3 CONECT H_4 1 C_4 CONECT H_5 1 C_5 CONECT H_7 1 C_7 CONECT H_8 1 C_8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET D1G 29 HETNAM D1G N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE FORMUL D1G C12 H14 N2 O1 RESIDUE D1H 46 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 CAA C8 CONECT CAA 4 N7 HAA1 HAA2 HAA3 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 3 C4 CAC C2 CONECT CAC 4 N3 HAC1 HAC2 HAC3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 CAK CONECT CAK 4 N1 CAL HAK1 HAK2 CONECT CAL 4 CAK NBB HAL1 HAL2 CONECT NBB 3 CAL CAP CAR CONECT CAP 3 NBB OAF CAV CONECT OAF 1 CAP CONECT CAV 3 CAP NAX CAT CONECT NAX 3 CAV CAB CAJ CONECT CAB 4 NAX HAB1 HAB2 HAB3 CONECT CAJ 3 NAX NAN HAJ CONECT NAN 2 CAJ CAT CONECT CAT 3 CAV NAN NAZ CONECT NAZ 3 CAT CAD CAR CONECT CAD 4 NAZ HAD1 HAD2 HAD3 CONECT CAR 3 NBB NAZ OAH CONECT OAH 1 CAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H8 1 C8 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD END HET D1H 46 HETSYN D1H 1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE HETNAM D1H 1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PUR HETNAM 2 D1H INE-2,6-DIONE) FORMUL D1H C16 H18 N8 O4 RESIDUE D1L 33 CONECT O1A 2 C1 H1A CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 C2A O2 H2 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 O8 CONECT O8 2 C8 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 CL12 C13 CONECT CL12 1 C12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 CL14 CONECT CL14 1 C14 CONECT H1A 1 O1A CONECT H2 1 C2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 END HET D1L 33 HETNAM D1L 2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]PROPANOIC ACID FORMUL D1L C15 H12 Cl2 O4 RESIDUE D1P 24 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' O1' H1' CONECT O1' 2 C1' HO1' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HO1' 1 O1' END HET D1P 24 HETSYN D1P ABASIC DEOXYRIBOSE HETNAM D1P 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE FORMUL D1P C5 H11 O7 P1 RESIDUE D20 36 CONECT N 3 C1 HN1 HN2 CONECT C1 4 N C C2 H1 CONECT C 3 C1 O O9 CONECT O 1 C CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 N5 H4C1 H4C2 CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 N61 N62 CONECT N61 3 C6 C7 H61 CONECT N62 2 C6 H62 CONECT C7 4 N61 C10 H7C1 H7C2 CONECT C8 4 O10 H8C1 H8C2 H8C3 CONECT O9 2 C H9 CONECT O10 2 C8 C10 CONECT C10 4 C7 O10 H101 H102 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H9 1 O9 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 N5 CONECT H61 1 N61 CONECT H62 1 N62 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 END HET D20 36 HETNAM D20 N~5~-{IMINO[(2-METHOXYETHYL)AMINO]METHYL}-L-ORNITHINE FORMUL D20 C9 H20 N4 O3 RESIDUE D23 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT N7 3 C2 HN71 HN72 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N14 CONECT C12 3 C11 C13 C17 CONECT C13 3 C8 C12 H13 CONECT N14 2 C11 C15 CONECT C15 3 N14 N16 C23 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 N18 CONECT N18 3 C17 C19 H18 CONECT C19 4 N18 C20 C21 C22 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT C23 4 C15 F24 F25 F26 CONECT F24 1 C23 CONECT F25 1 C23 CONECT F26 1 C23 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H18 1 N18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET D23 45 HETSYN D23 DIN-234325 HETNAM D23 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUI HETNAM 2 D23 NAZOLIN-4-AMINE FORMUL D23 C19 H19 F3 N4 RESIDUE D24 61 CONECT C7 4 N2 N1 C4 H7 CONECT N2 3 C7 C8 HN2 CONECT N1 3 C7 H11A H12A CONECT C8 4 N2 C9 C12 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C8 C11 H12 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 O1 CB CONECT O1 2 CA CA' CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 O1 CB' C1' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N2' N1' H7' CONECT N2' 3 C7' C8' HN2' CONECT N1' 3 C7' H1'1 H1'2 CONECT C8' 4 N2' C9' CCX H8' CONECT C9' 3 C8' CAX H9' CONECT CAX 3 C9' CBX H10' CONECT CBX 3 CAX CCX H11' CONECT CCX 3 C8' CBX H12' CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H11A 1 N1 CONECT H12A 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN2' 1 N2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H10' 1 CAX CONECT H11' 1 CBX CONECT H12' 1 CCX END HET D24 61 HETNAM D24 2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-AMINOMETHYL HETNAM 2 D24 ]-PHEN-1-YL]FURAN FORMUL D24 C28 H28 N4 O1 RESIDUE D2A 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C25 CONECT C7 3 C3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C10 N14 N17 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C19 CONECT C16 3 C15 N17 C18 CONECT N17 3 C13 C16 H17 CONECT C18 3 C16 C21 H18 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 C22 CONECT C22 3 C21 N23 N24 CONECT N23 3 C22 H231 H232 CONECT N24 2 C22 H24 CONECT C25 3 C6 N26 N27 CONECT N26 3 C25 H261 H262 CONECT N27 2 C25 H27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 N24 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H27 1 N27 END HET D2A 45 HETSYN D2A DB921 HETNAM D2A 2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE FORMUL D2A C21 H18 N6 RESIDUE D2C 56 CONECT C1 4 N1 H11A H12A H13 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 C4 C5 H3 CONECT C4 3 C3 O1 C20 CONECT O1 1 C4 CONECT C5 4 C3 C6 C18 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C16 H7 CONECT C8 4 C7 O2 C9 H8 CONECT O2 2 C8 HO2 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O3 C14 CONECT O3 2 C13 HO3 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 O4 C16 H15 CONECT O4 2 C15 HO4 CONECT C16 4 C7 C15 C17 H16 CONECT C17 4 C16 O5 C18 H17 CONECT O5 2 C17 HO5 CONECT C18 4 C5 C17 C19 H18 CONECT C19 3 C18 O6 C20 CONECT O6 1 C19 CONECT C20 4 C4 C19 C21 H20 CONECT C21 3 C20 O7 N2 CONECT O7 1 C21 CONECT N2 3 C21 HN21 HN22 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO3 1 O3 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO5 1 O5 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET D2C 56 HETNAM D2C (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETH HETNAM 2 D2C YLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,3,4,4A,5 HETNAM 3 D2C ,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-CARBOXAMIDE FORMUL D2C C21 H25 Cl1 N2 O7 RESIDUE D2G 26 CONECT C_1 3 C_2 C_5 C_6 CONECT C_2 3 C_1 C_3 H_2 CONECT C_3 3 C_2 C_4 H_3 CONECT C_4 3 C_3 N_1 H_4 CONECT N_1 2 C_4 C_5 CONECT C_5 3 C_1 N_1 H_5 CONECT C_6 3 C_1 C_7 O_1 CONECT C_7 3 C_6 C_8 H_7 CONECT C_8 3 C_7 C_9 H_8 CONECT C_9 3 C_8 O_1 C10 CONECT O_1 2 C_6 C_9 CONECT C10 4 C_9 N_2 H101 H102 CONECT N_2 3 C10 C11 H1 CONECT C11 4 N_2 H111 H112 H113 CONECT H_2 1 C_2 CONECT H_3 1 C_3 CONECT H_4 1 C_4 CONECT H_5 1 C_5 CONECT H_7 1 C_7 CONECT H_8 1 C_8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1 1 N_2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET D2G 26 HETNAM D2G N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE FORMUL D2G C11 H12 N2 O1 RESIDUE D2P 12 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 CL1 H3 CONECT C4 4 C3 CL5 H4C1 H4C2 CONECT CL5 1 C4 CONECT CL1 1 C3 CONECT H1 1 O1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 END HET D2P 12 HETNAM D2P (2S)-2,3-DICHLOROPROPAN-1-OL FORMUL D2P C3 H6 Cl2 O1 RESIDUE D3 54 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1A H1' CONECT N1A 3 C1' C2A C5A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A C1B CONECT C5A 3 N1A C4A H5A CONECT C1B 3 C4A C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B N CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N 3 C3B C HN CONECT C 3 N O C1C CONECT O 1 C CONECT C1C 3 C C2C C6C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 C3C C5C H4C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 C1C C5C H6C CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H2A 1 C2A CONECT H5A 1 C5A CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN 1 N CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C END HET D3 54 HETNAM D3 1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-4-(3-BENZAMIDO)PHENYLI HETNAM 2 D3 MIDAZOLE FORMUL D3 C21 H22 N3 O7 P1 RESIDUE D31 62 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C6 C10 H3 CONECT C6 4 C3 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 C20 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C3 C9 H101 H102 CONECT C20 4 N8 C21 H201 H202 CONECT C21 3 C20 N24 O53 CONECT N24 3 C21 C25 H24 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 C25 C29 C33 CONECT C31 3 C29 C32 N55 CONECT C32 3 C31 C33 C35 CONECT C33 3 C30 C32 O54 CONECT N34 3 C35 N55 H34 CONECT C35 3 C32 N34 C36 CONECT C36 4 C35 C37 C41 H36 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C36 C40 H411 H412 CONECT O53 1 C21 CONECT O54 1 C33 CONECT N55 2 C31 N34 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H24 1 N24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 N34 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 END HET D31 62 HETSYN D31 DIN-101312 HETNAM D31 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO HETNAM 2 D31 -2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE FORMUL D31 C24 H31 N5 O2 RESIDUE D34 63 CONECT C7 4 N2 N1 C4 H77 CONECT N2 3 C7 C8 HN2 CONECT N1 3 C7 HN1 HN2A CONECT C8 4 N2 C9 C11 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H01 H02 CONECT C11 4 C8 C10 H11 H12 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 O1 CB CONECT O1 2 CA CA' CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 O1 CB' C1' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N2' N1' H7B CONECT N2' 3 C7' C8' HN2' CONECT N1' 3 C7' HN'1 HN'2 CONECT C8' 4 N2' C9' CBX H8' CONECT C9' 4 C8' CAX H9'1 H9'2 CONECT CAX 4 C9' CBX H0'1 H0'2 CONECT CBX 4 C8' CAX H1'1 H1'2 CONECT H77 1 C7 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HN2A 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H01 1 C10 CONECT H02 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7B 1 C7' CONECT HN2' 1 N2' CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H0'1 1 CAX CONECT H0'2 1 CAX CONECT H1'1 1 CBX CONECT H1'2 1 CBX END HET D34 63 HETNAM D34 2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL D34 C26 H32 N4 O1 RESIDUE D35 75 CONECT C7 4 N2 N1 C4 H77 CONECT N2 3 C7 C8 HN2 CONECT N1 3 C7 HN1 HN2A CONECT C8 4 N2 C9 C13 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H01 H02 CONECT C11 4 C10 C12 H11 H12 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C8 C12 H31 H32 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 O1 CB CONECT O1 2 CA CA' CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 O1 CB' C1' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N2' N1' H7B CONECT N2' 3 C7' C8' HN2' CONECT N1' 3 C7' HN'1 HN'2 CONECT C8' 4 N2' C9' CDX H8' CONECT C9' 4 C8' CAX H9'1 H9'2 CONECT CAX 4 C9' CBX H0'1 H0'2 CONECT CBX 4 CAX CCX H1'1 H1'2 CONECT CCX 4 CBX CDX H2'1 H2'2 CONECT CDX 4 C8' CCX H3'1 H3'2 CONECT H77 1 C7 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HN2A 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H01 1 C10 CONECT H02 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7B 1 C7' CONECT HN2' 1 N2' CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H0'1 1 CAX CONECT H0'2 1 CAX CONECT H1'1 1 CBX CONECT H1'2 1 CBX CONECT H2'1 1 CCX CONECT H2'2 1 CCX CONECT H3'1 1 CDX CONECT H3'2 1 CDX END HET D35 75 HETNAM D35 2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL D35 C30 H40 N4 O1 RESIDUE D3F 35 CONECT C1 3 C2 C6 CL2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 S1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 H71 H72 H73 CONECT S1 4 C4 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C8 3 S1 C9 C13 CONECT C9 3 C8 C10 N2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 N1 CONECT N1 3 C13 O3 O4 CONECT O3 1 N1 CONECT O4 1 N1 CONECT C14 4 C11 F1 F2 F3 CONECT F1 1 C14 CONECT F2 1 C14 CONECT F3 1 C14 CONECT N2 3 C9 O5 O6 CONECT O5 1 N2 CONECT O6 1 N2 CONECT CL1 1 C3 CONECT CL2 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 END HET D3F 35 HETSYN D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5 HETSYN 2 D3F -(TRIFLUOROMETHYL) BENZENE HETNAM D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5 HETNAM 2 D3F -(TRIFLUOROMETHYL)BENZENE FORMUL D3F C14 H7 Cl2 F3 N2 O6 S1 RESIDUE D3G 23 CONECT C_1 3 C_2 C_5 H_1 CONECT C_2 3 C_1 C_3 H_2 CONECT C_3 3 C_2 N_1 H_3 CONECT N_1 2 C_3 C_4 CONECT C_4 3 N_1 C_5 H_4 CONECT C_5 3 C_1 C_4 C_6 CONECT C_6 3 C_5 C_7 O_1 CONECT C_7 3 C_6 C_8 H_7 CONECT C_8 3 C_7 C_9 H_8 CONECT C_9 3 C_8 O_1 C10 CONECT O_1 2 C_6 C_9 CONECT C10 4 C_9 N_2 H101 H102 CONECT N_2 3 C10 H_21 H_22 CONECT H_1 1 C_1 CONECT H_2 1 C_2 CONECT H_3 1 C_3 CONECT H_4 1 C_4 CONECT H_7 1 C_7 CONECT H_8 1 C_8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H_21 1 N_2 CONECT H_22 1 N_2 END HET D3G 23 HETNAM D3G (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE FORMUL D3G C10 H10 N2 O1 RESIDUE D3P 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 H5 CONECT C6 3 C1 C5 H6 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H5 1 O5 CONECT H6 1 C6 CONECT HXT 1 OXT END HET D3P 22 HETNAM D3P (2R)-AMINO(3,5-DIHYDROXYPHENYL)ACETIC ACID FORMUL D3P C8 H9 N1 O4 RESIDUE D3T 45 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO1 CONECT O3G 2 PG HOG3 CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HOB2 1 O2B CONECT HOG3 1 O3G CONECT HO1 1 O2G END HET D3T 45 HETNAM D3T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE FORMUL D3T C10 H17 N2 O13 P3 RESIDUE D42 54 CONECT C1 4 C2 N6 H11 H12 CONECT C2 4 C1 N3 H21A H22 CONECT N3 3 C2 C4 N19 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C1 C5 C15 CONECT C15 4 N6 H151 H152 H153 CONECT N19 3 N3 C20 H19 CONECT C20 3 N19 N21 O47 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C22 C26 C33 CONECT C31 3 C26 C32 N34 CONECT C32 3 C31 C33 C36 CONECT C33 3 C27 C32 O50 CONECT N34 2 C31 N35 CONECT N35 3 N34 C36 H35 CONECT C36 3 C32 N35 C37 CONECT C37 3 C36 S38 C41 CONECT S38 2 C37 C39 CONECT C39 3 S38 N40 C46 CONECT N40 2 C39 C41 CONECT C41 3 C37 N40 C42 CONECT C42 4 C41 H421 H422 H423 CONECT C46 4 C39 H461 H462 H463 CONECT O47 1 C20 CONECT O50 1 C33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H19 1 N19 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H35 1 N35 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 END HET D42 54 HETSYN D42 DPH-042562 HETNAM D42 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO HETNAM 2 D42 [1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA FORMUL D42 C21 H23 N7 O2 S1 RESIDUE D4D 38 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2AO CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1BO CONECT O2B 1 PB CONECT O3B 2 PB H3BO CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 3 C4' C2' H3'C CONECT C2' 3 C3' C1' H2'C CONECT C1' 4 O4' C2' N1 H1'C CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H66 CONECT H2AO 1 O2A CONECT H1BO 1 O1B CONECT H3BO 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H2'C 1 C2' CONECT H1'C 1 C1' CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H66 1 C6 END HET D4D 38 HETNAM D4D 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-DIPHOSPHATE FORMUL D4D C10 H14 N2 O10 P2 RESIDUE D4G 22 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 N_1 H2 CONECT N_1 2 C2 C1 CONECT C1 3 N_1 C5 H1 CONECT C5 3 C1 C4 H5 CONECT C4 3 C3 C5 S_1 CONECT S_1 2 C4 S_2 CONECT S_2 2 S_1 C6 CONECT C6 3 S_2 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N_2 H8 CONECT N_2 2 C8 C9 CONECT C9 3 N_2 C10 H9 CONECT C10 3 C6 C9 H10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET D4G 22 HETNAM D4G 4,4'-DIPYRIDYL DISULFIDE FORMUL D4G C10 H8 N2 S2 RESIDUE D4M 33 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 OP3 O5' CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H3 1 N3 END HET D4M 33 HETSYN D4M 2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'-MONOPHOSPHATE, HETSYN 2 D4M 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-MONOPHOSPHATE HETNAM D4M [(5R)-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)- HETNAM 2 D4M YL)-2,5-DIHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL D4M C10 H13 N2 O7 P1 RESIDUE D4P 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HXT 1 OXT END HET D4P 21 HETNAM D4P (2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID FORMUL D4P C8 H9 N1 O3 RESIDUE D4T 43 CONECT PC 4 O1C O2C O3C O7' CONECT O1C 2 PC H1CO CONECT O2C 2 PC H2CO CONECT O3C 1 PC CONECT O7' 2 PC PB CONECT PB 4 O7' O1B O2B O6' CONECT O1B 1 PB CONECT O2B 2 PB H2BO CONECT O6' 2 PB PA CONECT PA 4 O6' O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2AO CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1'C CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H66 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 HCA1 HCA2 HCA3 CONECT C2' 3 C1' C3' H2'C CONECT C3' 3 C4' C2' H3'C CONECT H1CO 1 O1C CONECT H2CO 1 O2C CONECT H2BO 1 O2B CONECT H2AO 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H1'C 1 C1' CONECT H66 1 C6 CONECT HN3 1 N3 CONECT HCA1 1 C5A CONECT HCA2 1 C5A CONECT HCA3 1 C5A CONECT H2'C 1 C2' CONECT H3'C 1 C3' END HET D4T 43 HETNAM D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE FORMUL D4T C10 H15 N2 O13 P3 RESIDUE D5G 49 CONECT CAK 3 CAI CAV HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAL HAJ CONECT CAL 3 CAJ CAV HAL CONECT CAV 3 CAK CAL NAP CONECT NAP 3 CAV CAU HAP CONECT CAU 3 NAP SAG N CONECT SAG 1 CAU CONECT N 3 CAU CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD21 HD22 HD23 CONECT CD1 4 CG HD11 HD12 HD13 CONECT C 3 CA O NAQ CONECT O 1 C CONECT NAQ 3 C CAZ HAQ CONECT CAZ 4 NAQ CAX CAN HAZ CONECT CAX 4 CAZ OAF HAX1 HAX2 CONECT OAF 2 CAX CAM CONECT CAN 4 CAZ CAM HAN1 HAN2 CONECT CAM 4 OAF CAN OAE HAM CONECT OAE 2 CAM HAE CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAP 1 NAP CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HAQ 1 NAQ CONECT HAZ 1 CAZ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM 1 CAM CONECT HAE 1 OAE END HET D5G 49 HETSYN D5G SNJ-1715 HETNAM D5G (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO HETNAM 2 D5G -2-HYDROXY-3-FURANYL)PENTANAMIDE FORMUL D5G C17 H25 N3 O3 S1 RESIDUE D5M 36 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H1 CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT P 4 O5' O1P O3P O2P CONECT O1P 1 P CONECT O3P 2 P H3P CONECT O2P 2 P H2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H3P 1 O3P CONECT H2P 1 O2P END HET D5M 36 HETNAM D5M 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL D5M C10 H14 N5 O6 P1 RESIDUE D6G 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET D6G 28 HETNAM D6G 2-DEOXY-GLUCOSE-6-PHOSPHATE FORMUL D6G C6 H13 O8 P1 RESIDUE D6P 30 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 C7 H6 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT C7 3 C6 P H7 CONECT P 4 C7 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET D6P 30 HETSYN D6P 2-DEOXY-D-GLUCITOL 6-(E)-VINYLHOMOPHOSPHONATE HETNAM D6P (3,4,5,7-TETRAHYDROXY-HEPT-1-ENYL)-PHOSPHONIC ACID FORMUL D6P C7 H15 O7 P1 RESIDUE D76 59 CONECT CZ7 4 NZ2 HZ71 HZ72 HZ73 CONECT NZ2 3 CZ7 CZ3 CZ4 CONECT CZ3 4 NZ2 CZ2 HZ31 HZ32 CONECT CZ4 4 NZ2 CZ5 HZ41 HZ42 CONECT CZ5 4 CZ4 CZ6 HZ51 HZ52 CONECT CZ6 3 CZ5 CZ2 NZ1 CONECT CZ2 3 CZ3 CZ6 SZ1 CONECT NZ1 2 CZ6 CZ1 CONECT CZ1 3 NZ1 SZ1 CC1 CONECT SZ1 2 CZ2 CZ1 CONECT CC1 3 CZ1 OC1 NP2 CONECT OC1 1 CC1 CONECT NP2 3 CC1 CP3 CP2 CONECT CP3 4 NP2 CP4 HP31 HP32 CONECT CP4 4 CP3 NP1 HP41 HP42 CONECT CP2 4 NP2 CC2 CP1 HP2 CONECT CC2 3 CP2 OC2 NC2 CONECT OC2 1 CC2 CONECT NC2 3 CC2 HC21 HC22 CONECT CP1 4 CP2 NP1 HP11 HP12 CONECT NP1 3 CP4 CP1 S1 CONECT S1 4 NP1 O1 O2 CN1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT CN1 3 S1 CN2 C10 CONECT CN2 3 CN1 CN3 HN2 CONECT CN3 3 CN2 CN4 HN3 CONECT CN4 3 CN3 CN5 CN9 CONECT CN5 3 CN4 CN6 HN5 CONECT CN9 3 CN4 C10 CN8 CONECT C10 3 CN1 CN9 H10 CONECT CN8 3 CN9 CN7 HN8 CONECT CN7 3 CN8 CN6 HN7 CONECT CN6 3 CN5 CN7 CL1 CONECT CL1 1 CN6 CONECT HZ71 1 CZ7 CONECT HZ72 1 CZ7 CONECT HZ73 1 CZ7 CONECT HZ31 1 CZ3 CONECT HZ32 1 CZ3 CONECT HZ41 1 CZ4 CONECT HZ42 1 CZ4 CONECT HZ51 1 CZ5 CONECT HZ52 1 CZ5 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP2 1 CP2 CONECT HC21 1 NC2 CONECT HC22 1 NC2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HN2 1 CN2 CONECT HN3 1 CN3 CONECT HN5 1 CN5 CONECT H10 1 C10 CONECT HN8 1 CN8 CONECT HN7 1 CN7 END HET D76 59 HETSYN D76 1-[6-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2- HETSYN 2 D76 YL] CARBONYL-2-CARBAMOYL-4-(6-CHLORONAPHTH-2-YLSULPHONY HETSYN 3 D76 L)PIPERAZINE HETNAM D76 (2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,5 HETNAM 2 D76 ,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONY HETNAM 3 D76 L]PIPERAZINE-2-CARBOXAMIDE FORMUL D76 C23 H24 Cl1 N5 O4 S2 RESIDUE D7G 72 CONECT O1 1 C1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C3 HN1 CONECT C3 4 N1 C4 C5 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C3 C4 H51 H52 CONECT C6 4 C1 N2 C19 H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 O3 C8 CONECT O3 1 C7 CONECT C8 4 C7 N3 C15 H8 CONECT N3 3 C8 C9 HN3 CONECT C9 3 N3 O4 O5 CONECT O4 1 C9 CONECT O5 2 C9 C10 CONECT C10 4 O5 C11 H101 H102 CONECT C11 4 C10 O6 H111 H112 CONECT O6 2 C11 C12 CONECT C12 4 O6 C13 H121 H122 CONECT C13 4 C12 O7 H131 H132 CONECT O7 2 C13 C14 CONECT C14 4 O7 H141 H142 H143 CONECT C15 4 C8 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C6 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET D7G 72 HETSYN D7G SNJ-1945 HETNAM D7G ((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXO HETNAM 2 D7G PROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC ACID 5-ME HETNAM 3 D7G THOXY-3-OXAPENTYL ESTER FORMUL D7G C25 H37 N3 O7 RESIDUE D7P 51 CONECT N1' 3 C H1'1 H1'2 CONECT N' 3 CA' HN'1 HN'2 CONECT CA' 4 N' C' CB' HA' CONECT C' 3 CA' O' N CONECT O' 1 C' CONECT CB' 4 CA' CG' HB'1 HB'2 CONECT CG' 3 CB' CD1 CD2 CONECT CD1 3 CG' CE1 HD1 CONECT CE1 3 CD1 CZ' HE1 CONECT CZ' 3 CE1 CE2 HZ' CONECT CE2 3 CZ' CD2 HE2 CONECT CD2 3 CG' CE2 HD2 CONECT N 3 C' CA HN CONECT CA 4 N C CB HA CONECT C 3 N1' CA O CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1A HD2A CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ NO HH1 CONECT NH2 2 CZ HH2 CONECT NO 3 NH1 O2 O3 CONECT O2 2 NO HO2 CONECT O3 2 NO HO3 CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HN'1 1 N' CONECT HN'2 1 N' CONECT HA' 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ' 1 CZ' CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET D7P 51 HETSYN D7P D-PHENYLALANINE-D-NITROARGININE AMIDE HETNAM D7P D-PHENYLALANYL-N~5~-[(2,2-DIHYDROXYHYDRAZINO)(IMINO)MET HETNAM 2 D7P HYL]-D-ORNITHINAMIDE FORMUL D7P C15 H25 N7 O4 RESIDUE D91 64 CONECT C18 4 C19 N17 C7 H18 CONECT C19 4 C18 N12 H191 H192 CONECT N17 3 C18 C16 C20 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 N12 H151 H152 CONECT N12 3 C19 C15 S11 CONECT S11 4 N12 O13 O14 C8 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C8 3 S11 C9 N7 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL C1 CONECT CL 1 C6 CONECT C3 3 C4 N7 C2 CONECT N7 3 C8 C3 HN7 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT C20 3 N17 O22 C21 CONECT O22 1 C20 CONECT C21 3 C20 N23 N27 CONECT N23 2 C21 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 N27 H26 CONECT N27 2 C21 C26 CONECT C28 3 C25 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 2 C30 C32 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C7 4 C18 C10 H71 H72 CONECT C10 4 C7 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H9 1 C9 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET D91 64 HETSYN D91 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[ HETSYN 2 D91 [5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE HETNAM D91 5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-Y HETNAM 2 D91 L)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE FORMUL D91 C26 H27 Cl1 N6 O3 S1 RESIDUE D9G 52 CONECT CAC 4 CAD HAC1 HAC2 HAC3 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM NAO HAN1 HAN2 CONECT NAO 4 CAN CAS CAA CAP CONECT CAS 4 NAO HAS1 HAS2 HAS3 CONECT CAA 4 NAO HAA1 HAA2 HAA3 CONECT CAP 4 NAO CAQ HAP1 HAP2 CONECT CAQ 3 CAP OAB OAR CONECT OAB 1 CAQ CONECT OAR 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAP1 1 CAP CONECT HAP2 1 CAP END HET D9G 52 HETNAM D9G N-DODECYL-N,N-DIMETHYLGLYCINATE FORMUL D9G C16 H33 N1 O2 RESIDUE DA 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET DA 36 HETNAM DA 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL DA C10 H14 N5 O6 P1 RESIDUE DA1 15 CONECT N1 2 C7 C4 CONECT C7 3 N1 N2 C2 CONECT N2 3 C7 HN21 HN22 CONECT C2 3 C7 C3 H2 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 N3 C4 CONECT N3 3 C5 HN31 HN32 CONECT C4 3 N1 C5 H4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H4 1 C4 END HET DA1 15 HETNAM DA1 PYRIDINE-2,5-DIAMINE FORMUL DA1 C5 H7 N3 RESIDUE DA2 32 CONECT C1 4 NH1 HC11 HC12 HC13 CONECT C2 4 NH1 HC21 HC22 HC23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ HNH2 CONECT NH1 3 C1 C2 CZ CONECT C 3 CA OA1 OA2 CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC23 1 C2 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE 1 NE CONECT HNH2 1 NH2 CONECT HOA2 1 OA2 END HET DA2 32 HETSYN DA2 ADMA HETNAM DA2 NG,NG-DIMETHYL-L-ARGININE FORMUL DA2 C8 H18 N4 O2 RESIDUE DA3 24 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C1 C3 H2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 N2 C4 CONECT O4 1 C7 CONECT N2 2 O3 C6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 O3 C3 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 N2 C5 C7 CONECT C7 3 O4 C6 O5 CONECT O5 2 C7 HO5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO5 1 O5 END HET DA3 24 HETNAM DA3 (2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPAN HETNAM 2 DA3 OIC ACID FORMUL DA3 C7 H10 N2 O5 RESIDUE DA5 45 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 BR CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 N9 C11 C13 CONECT N9 4 C9 HN91 HN92 HN93 CONECT N10 3 C12 C14 H10 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT BR 1 C5 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HND1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN93 1 N9 CONECT H10 1 N10 CONECT HND1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET DA5 45 HETSYN DA5 5BR20686 HETNAM DA5 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOX HETNAM 2 DA5 AMIDE FORMUL DA5 C18 H21 Br1 N4 O1 2+ RESIDUE DA6 45 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 BR CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 N9 C11 C13 CONECT N9 4 C9 HN91 HN92 HN93 CONECT N10 3 C12 C14 H10 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT BR 1 C6 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HND1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN93 1 N9 CONECT H10 1 N10 CONECT HND1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET DA6 45 HETSYN DA6 6BR20686 HETNAM DA6 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOX HETNAM 2 DA6 AMIDE FORMUL DA6 C18 H21 Br1 N4 O1 2+ RESIDUE DA7 43 CONECT C8 3 C7 C13 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 F C14 CONECT F 1 C5 CONECT N10 2 C14 C12 CONECT C4 3 C3 C12 C15 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C11 H1 CONECT C13 3 C8 C14 C9 CONECT C14 3 C5 N10 C13 CONECT C12 3 N10 C4 C11 CONECT C11 3 C1 C12 C9 CONECT C9 3 C13 C11 N9 CONECT N9 3 C9 HN91 HN92 CONECT C15 3 C4 O15 N16 CONECT O15 1 C15 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 C21 CONECT C20 4 N19 H201 H202 H203 CONECT C21 4 N19 H211 H212 H213 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET DA7 43 HETNAM DA7 5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-C HETNAM 2 DA7 ARBOXAMIDE FORMUL DA7 C18 H19 F1 N4 O1 RESIDUE DAA 39 CONECT CA 4 C CB HCA1 HCA2 CONECT C 3 CA OI1 OI2 CONECT OI1 1 C CONECT OI2 2 C HI2 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG CE HCD1 HCD2 CONECT CE 4 CD CZ HCE1 HCE2 CONECT CZ 4 CE CH N1 HCZ CONECT CH 4 CZ CS N2 HCH CONECT CS 4 CH HCS1 HCS2 HCS3 CONECT N1 3 CZ CN1 HN1 CONECT CN1 3 N1 O11 O12 CONECT O11 2 CN1 AL CONECT O12 1 CN1 CONECT N2 3 CH HN21 HN22 CONECT AL 4 O11 F1 F2 F3 CONECT F1 1 AL CONECT F2 1 AL CONECT F3 1 AL CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HI2 1 OI2 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCZ 1 CZ CONECT HCH 1 CH CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET DAA 39 HETNAM DAA 8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUO HETNAM 2 DAA RIDE FORMUL DAA C10 H19 Al1 F3 N2 O4 1- RESIDUE DAB 18 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB ND HG2 HG3 CONECT ND 3 CG HD1 HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 ND CONECT HD2 1 ND CONECT HXT 1 OXT END HET DAB 18 HETNAM DAB 2,4-DIAMINOBUTYRIC ACID FORMUL DAB C4 H10 N2 O2 RESIDUE DAC 43 CONECT C1 3 O1 C2 S CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT S 2 C1 C1' CONECT C1' 4 S C2' H1'1 H1'2 CONECT C2' 4 C1' N3' H2'1 H2'2 CONECT N3' 3 C2' C4' HN' CONECT C4' 3 N3' O4' C5' CONECT O4' 1 C4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN' 1 N3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET DAC 43 HETNAM DAC 2-DECENOYL N-ACETYL CYSTEAMINE FORMUL DAC C14 H25 N1 O2 S1 RESIDUE DAD 45 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET DAD 45 HETNAM DAD 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE FORMUL DAD C10 H16 N5 O11 P3 RESIDUE DAE 38 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 HNA1 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N2 CONECT N4 3 C4 O4A O4B CONECT O4A 1 N4 CONECT O4B 1 N4 CONECT N2 3 C2 O2A O2B CONECT O2A 1 N2 CONECT O2B 1 N2 CONECT HOB2 1 OB2 CONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET DAE 38 HETNAM DAE O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM TRIFL HETNAM 2 DAE UORIDE FORMUL DAE C8 H10 Be1 F3 N3 O11 P2 1- RESIDUE DAF 44 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT N4 3 C4 C1H HN4 CONECT C1H 4 N4 C2H C6H H1H CONECT C2H 4 C1H C3H O2H H2H CONECT C3H 4 C2H C4H O3H H3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 3 C4H C6H C7H CONECT C6H 3 C1H C5H H6H CONECT C7H 4 C5H O7H H7H1 H7H2 CONECT O2H 2 C2H HO2' CONECT O3H 2 C3H HO3' CONECT O4H 2 C4H HO4' CONECT O7H 2 C7H HO7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H6H 1 C6H CONECT H7H1 1 C7H CONECT H7H2 1 C7H CONECT HO2' 1 O2H CONECT HO3' 1 O3H CONECT HO4' 1 O4H CONECT HO7 1 O7H END HET DAF 44 HETNAM DAF 1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX- HETNAM 2 DAF 5-ENYL)AMINO)FRUCTOSE FORMUL DAF C13 H23 N1 O7 RESIDUE DAG 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT N4 3 C4 HN41 HN42 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DAG 24 HETNAM DAG 4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRANOSIDE FORMUL DAG C6 H13 N1 O4 RESIDUE DAH 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ OE2 CONECT CZ 3 CE1 CE2 OZ CONECT OE2 2 CE2 HE2 CONECT OZ 2 CZ HZ CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 OE2 CONECT HZ 1 OZ CONECT HXT 1 OXT END HET DAH 25 HETNAM DAH 3,4-DIHYDROXYPHENYLALANINE FORMUL DAH C9 H11 N1 O4 RESIDUE DAI 53 CONECT O23 1 C24 CONECT C24 3 O23 C28 N25 CONECT C28 4 C24 C13 C27 H28 CONECT C13 4 C28 C15 C12 H13 CONECT C15 3 C13 C16 C14 CONECT C16 3 C15 C17 C10 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C14 H19 CONECT C14 3 C15 C19 H14 CONECT C12 3 C13 C11 C6 CONECT C11 3 C12 C9 C10 CONECT C9 3 C11 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C12 C7 H6 CONECT C27 4 C28 C10 C26 H27 CONECT C10 4 C16 C11 C27 C5 CONECT C5 4 C10 O4 H51 H52 CONECT O4 2 C5 HO4 CONECT C26 3 C27 O22 N25 CONECT O22 1 C26 CONECT N25 3 C24 C26 C21 CONECT C21 4 N25 C20 H211 H212 CONECT C20 4 C21 C3 H201 H202 CONECT C3 4 C20 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13A CONECT H28 1 C28 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H27 1 C27 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO4 1 O4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 END HET DAI 53 HETSYN DAI (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-A HETSYN 2 DAI ZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE HETNAM DAI (3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO HETNAM 2 DAI -4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE FORMUL DAI C24 H25 N1 O3 RESIDUE DAJ 34 CONECT C1 4 C2 C4 H11 H12 CONECT C2 4 C1 N1 C3 H2 CONECT N1 4 C2 HN1 HN2 HN3 CONECT C3 4 C2 N2 H31 H32 CONECT N2 3 C3 C4 C12 CONECT C4 3 C1 N2 C9 CONECT C12 3 N2 C11 C5 CONECT C11 3 C12 C8 C9 CONECT O1 1 C5 CONECT C5 3 C12 O1 C6 CONECT C6 3 C5 C13 C7 CONECT C13 4 C6 H131 H132 H133 CONECT C7 3 C6 N3 C8 CONECT N3 3 C7 HN4 HN5 CONECT O2 1 C8 CONECT C8 3 C11 C7 O2 CONECT C9 3 C4 C11 C10 CONECT C10 4 C9 H101 H102 H103 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HN3 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN4 1 N3 CONECT HN5 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET DAJ 34 HETNAM DAJ DECARBAMOYL-2,7-DIAMINOMITOSENE FORMUL DAJ C13 H16 N3 O2 1+ RESIDUE DAK 108 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H22A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H81 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1'1 CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' HO21 CONECT C3' 4 C2' O3' C4' H3'1 CONECT O3' 2 C3' P3 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT C4' 4 C3' O4' C5' H4'1 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CP9 CONECT CP8 4 CP9 CPA CPB CP7 CONECT CP9 4 O7 CP8 HP91 HP92 CONECT CPA 4 CP8 HPA1 HPA2 HPA3 CONECT CPB 4 CP8 HPB1 HPB2 HPB3 CONECT CP7 4 CP8 OP3 CP6 HP71 CONECT OP3 2 CP7 HO31 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN21 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN11 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CD1 CONECT CD7 3 CD6 CD8 ND1 CONECT CD6 3 CD7 CD5 HD61 CONECT CD5 3 CD6 CD4 HD51 CONECT CD4 3 CD5 CD9 CD3 CONECT CD9 3 CD4 CD8 HD91 CONECT CD8 3 CD7 CD9 HD81 CONECT ND1 3 CD7 CDA CDB CONECT CDA 4 ND1 HDA1 HDA2 HDA3 CONECT CDB 4 ND1 HDB1 HDB2 HDB3 CONECT CD3 3 CD4 CD2 HD31 CONECT CD2 3 CD3 CD1 HD21 CONECT CD1 3 S CD2 OD1 CONECT OD1 1 CD1 CONECT H22A 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H81 1 C8 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT HO21 1 O2' CONECT H3'1 1 C3' CONECT H32 1 O32 CONECT H33 1 O33 CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HPA3 1 CPA CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HPB3 1 CPB CONECT HP71 1 CP7 CONECT HO31 1 OP3 CONECT HN21 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HN11 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HD61 1 CD6 CONECT HD51 1 CD5 CONECT HD91 1 CD9 CONECT HD81 1 CD8 CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT HDA3 1 CDA CONECT HDB1 1 CDB CONECT HDB2 1 CDB CONECT HDB3 1 CDB CONECT HD31 1 CD3 CONECT HD21 1 CD2 END HET DAK 108 HETNAM DAK 4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA FORMUL DAK C32 H47 N8 O17 P3 S1 RESIDUE DAL 13 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET DAL 13 HETNAM DAL D-ALANINE FORMUL DAL C3 H7 N1 O2 RESIDUE DAM 14 CONECT N 3 CM CA H CONECT CM 4 N HM1 HM2 HM3 CONECT CA 3 N CB C CONECT CB 3 CA HB1 HB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT END HET DAM 14 HETNAM DAM N-METHYL-ALPHA-BETA-DEHYDROALANINE FORMUL DAM C4 H7 N1 O2 RESIDUE DAN 37 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET DAN 37 HETNAM DAN 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID FORMUL DAN C11 H17 N1 O8 RESIDUE DAO 38 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET DAO 38 HETNAM DAO LAURIC ACID FORMUL DAO C12 H24 O2 RESIDUE DAP 36 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 C1' CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 C6 N2 N3 CONECT N2 2 C10 HN2 CONECT N3 3 C10 HN31 HN32 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C11 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C11 3 C4' N4 N5 CONECT N4 2 C11 HN4 CONECT N5 3 C11 HN51 HN52 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET DAP 36 HETNAM DAP 6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE FORMUL DAP C16 H15 N5 RESIDUE DAQ 41 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 C1 CA3 HNA1 CONECT CA2 4 CA1 CA3 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N2 CONECT N4 3 C4 O4A O4B CONECT O4A 1 N4 CONECT O4B 1 N4 CONECT N2 3 C2 O2A O2B CONECT O2A 1 N2 CONECT O2B 1 N2 CONECT CA3 4 NA3 CA2 HA31 HA32 CONECT HOB2 1 OB2 CONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 END HET DAQ 41 HETNAM DAQ O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIF HETNAM 2 DAQ LUORIDE FORMUL DAQ C9 H12 Be1 F3 N3 O11 P2 RESIDUE DAR 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET DAR 27 HETNAM DAR D-ARGININE FORMUL DAR C6 H15 N4 O2 1+ RESIDUE DAS 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET DAS 16 HETNAM DAS D-ASPARTIC ACID FORMUL DAS C4 H7 N1 O4 RESIDUE DAT 41 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET DAT 41 HETSYN DAT DADP HETNAM DAT 2'-DEOXYADENOSINE-5'-DIPHOSPHATE FORMUL DAT C10 H15 N5 O9 P2 RESIDUE DAU 62 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 HC61 HC62 CONECT C5 4 C6 O5 C4 HC5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 HC4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 HC3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 HC2 CONECT O2 2 C2 HO2 CONECT C1 4 O5 C2 O1 HC1 CONECT O1 2 C1 P2 CONECT P2 4 O1 O3P O4P OPP CONECT O3P 1 P2 CONECT O4P 2 P2 H4PO CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5, CONECT O1P 1 P CONECT O2P 2 P H2PO CONECT O5, 2 P C5, CONECT C5, 4 O5, C4, HC51 HC52 CONECT C4, 4 C5, O4, C3, H4,C CONECT O4, 2 C4, C1, CONECT C3, 4 C4, O3, C2, H3,C CONECT O3, 2 C3, H3,O CONECT C2, 4 C3, C1, HC21 HC22 CONECT C1, 4 O4, C2, N11 H1,C CONECT N11 3 C1, C61 C21 CONECT C61 3 N11 C51 H61C CONECT C51 3 C61 C5A C41 CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H31N CONECT C41 3 C51 N31 O41 CONECT O41 1 C41 CONECT HO6 1 O6 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC1 1 C1 CONECT H4PO 1 O4P CONECT H2PO 1 O2P CONECT HC51 1 C5, CONECT HC52 1 C5, CONECT H4,C 1 C4, CONECT H3,C 1 C3, CONECT H3,O 1 O3, CONECT HC21 1 C2, CONECT HC22 1 C2, CONECT H1,C 1 C1, CONECT H61C 1 C61 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H31N 1 N31 END HET DAU 62 HETNAM DAU 2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE FORMUL DAU C16 H26 N2 O16 P2 RESIDUE DAV 20 CONECT OT1 2 C HOT1 CONECT OT2 1 C CONECT CB 4 CG CA HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 4 CD HT1 HT2 HT3 CONECT C 3 OT1 OT2 CA CONECT CA 4 CB C HCA1 HCA2 CONECT HOT1 1 OT1 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HT1 1 NE CONECT HT2 1 NE CONECT HT3 1 NE CONECT HCA1 1 CA CONECT HCA2 1 CA END HET DAV 20 HETNAM DAV DELTA-AMINO VALERIC ACID FORMUL DAV C5 H12 N1 O2 1+ RESIDUE DAX 45 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 BR CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 N9 C11 C13 CONECT N9 3 C9 H91 H92 CONECT N10 3 C12 C14 H10 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HD1 CONECT BR 1 C5 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 4 CD3 CD7 CD8 HD2 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 N9 CONECT H92 1 N9 CONECT H10 1 N10 CONECT HD1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD2 1 ND2 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET DAX 45 HETNAM DAX 5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-CAR HETNAM 2 DAX BOXAMIDE FORMUL DAX C18 H21 Br1 N4 O1 2+ RESIDUE DAZ 7 CONECT ZN 2 N1 N2 CONECT N1 3 ZN H11 H12 CONECT N2 3 ZN H21 H22 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DAZ 7 HETNAM DAZ diaminozinc FORMUL DAZ H4 N2 Zn1 RESIDUE DB0 38 CONECT CAL 3 CAM CAS CAG CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAU HAN CONECT CAU 3 CAN CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAL CAT OAR CONECT OAR 2 CAS CAQ CONECT CAQ 3 OAR CAP CAJ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAH HAO CONECT CAH 3 CAO CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAQ CAI CAK CONECT CAK 3 CAJ CAG HAK CONECT CAG 3 CAL CAK CAF CONECT CAF 4 CAG NAB HAF1 HAF2 CONECT NAB 3 CAF CAA CAC CONECT CAA 4 NAB HAA1 HAA2 HAA3 CONECT CAC 4 NAB CAD HAC1 HAC2 CONECT CAD 2 CAC CAE CONECT CAE 2 CAD HAE CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE 1 CAE END HET DB0 38 HETNAM DB0 N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YN HETNAM 2 DB0 YLAMINE FORMUL DB0 C19 H17 N1 O1 RESIDUE DB1 18 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT O7 1 C19 CONECT N1 3 C19 HN11 HN12 CONECT C1 3 O1 C4 C16 CONECT C4 3 O4 C1 C7 CONECT C7 3 C4 C10 H7 CONECT C10 3 C7 C13 H10 CONECT C13 3 C10 C16 H13 CONECT C16 3 C1 C13 C19 CONECT C19 3 O7 N1 C16 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 END HET DB1 18 HETSYN DB1 TRENCAM-3,2-HOPO HETNAM DB1 2,3-DIHYDROXYBENZAMIDE FORMUL DB1 C7 H7 N1 O3 RESIDUE DB9 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C7 C11 H12 CONECT C13 3 C2 N14 N15 CONECT N14 3 C13 H141 H142 CONECT N15 2 C13 HN15 CONECT C16 3 C11 N17 N20 CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 C24 CONECT C19 3 C18 N20 C21 CONECT N20 2 C16 C19 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C18 C23 H24 CONECT C25 3 C23 N26 N27 CONECT N26 3 C25 H261 H262 CONECT N27 2 C25 HN27 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT HN15 1 N15 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H261 1 N26 CONECT H262 1 N26 CONECT HN27 1 N27 END HET DB9 45 HETNAM DB9 2-{4'-[AMINO(IMINO)METHYL]BIPHENYL-3-YL}-1H-BENZIMIDAZO HETNAM 2 DB9 LE-6-CARBOXIMIDAMIDE FORMUL DB9 C21 H18 N6 RESIDUE DBA 25 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 O1' H21 H22 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' CM2 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' CM6 CONECT CM2 4 C2' HM21 HM22 HM23 CONECT CM6 4 C6' HM61 HM62 HM63 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O1' 2 C2 C1' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT HO2 1 O2 END HET DBA 25 HETNAM DBA (2,6-DIMETHYL-PHENOXY)-ACETIC ACID FORMUL DBA C10 H12 O3 RESIDUE DBD 45 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 C19 H2 CONECT C3 3 C2 C4 S7 CONECT C4 3 C3 C5 C9 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT S7 2 C3 C8 CONECT C8 3 S7 C9 N13 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT N13 3 C8 C14 H13 CONECT C14 3 N13 C15 O18 CONECT C15 3 C14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 H17 CONECT O18 1 C14 CONECT C19 4 C2 O20 H191 H192 CONECT O20 2 C19 C21 CONECT C21 3 O20 C22 N25 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 S24 C29 CONECT S24 4 C23 N25 O30 O31 CONECT N25 2 C21 S24 CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C23 C28 H29 CONECT O30 1 S24 CONECT O31 1 S24 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H12 1 O12 CONECT H13 1 N13 CONECT H17 1 O17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET DBD 45 HETNAM DBD 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OX HETNAM 2 DBD ALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXY HETNAM 3 DBD LIC ACID FORMUL DBD C18 H14 N2 O9 S2 RESIDUE DBF 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 O CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O 2 C3 C8 CONECT C7 3 C8 C12 C14 CONECT C8 3 O C7 C9 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O1 1 C13 CONECT C13 3 C2 O1 O2 CONECT O2 2 C13 HO2 CONECT O3 2 C14 HO3 CONECT C14 3 C7 O3 O4 CONECT O4 1 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET DBF 27 HETNAM DBF DIBENZOFURAN-4,6-DICARBOXYLIC ACID FORMUL DBF C14 H8 O5 RESIDUE DBG 74 CONECT C22 3 C21 C17 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C22 C18 C16 CONECT C16 3 C17 O16 C13 CONECT O16 1 C16 CONECT C15 3 N15 C14 C10 CONECT N15 3 C15 H151 H152 CONECT C14 3 C15 C13 H14 CONECT C13 3 C16 C14 C12 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 N3G CONECT N3G 3 C10 PG HNG3 CONECT PG 4 N3G O1G O2G N3B CONECT O1G 2 PG HOG1 CONECT O2G 1 PG CONECT N3B 3 PG PB HNB3 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 2 PB HOB1 CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA HOA1 CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HNG3 1 N3G CONECT HOG1 1 O1G CONECT HNB3 1 N3B CONECT HOB1 1 O1B CONECT HOA1 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 END HET DBG 74 HETSYN DBG DABP-GPPNHP HETNAM DBG 3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHO HETNAM 2 DBG SPHONIC ACID-GUANYLATE ESTER FORMUL DBG C23 H27 N8 O13 P3 RESIDUE DBH 17 CONECT O17 2 C21 HO17 CONECT C21 3 O17 O9 C18 CONECT O9 1 C21 CONECT C18 3 C21 C15 C3 CONECT C15 3 C18 C12 HC15 CONECT C12 3 C15 C9 HC12 CONECT C3 3 C18 O3 C6 CONECT O3 2 C3 HO3 CONECT C6 3 C3 C9 O6 CONECT C9 3 C12 C6 HC9 CONECT O6 2 C6 HO6 CONECT HO17 1 O17 CONECT HC15 1 C15 CONECT HC12 1 C12 CONECT HO3 1 O3 CONECT HC9 1 C9 CONECT HO6 1 O6 END HET DBH 17 HETNAM DBH 2,3-DIHYDROXY-BENZOIC ACID FORMUL DBH C7 H6 O4 RESIDUE DBI 43 CONECT P 4 O1P O2P O3' O3P CONECT O1P 1 P CONECT O2P 2 P HO2 CONECT O3' 2 P C3' CONECT O5' 2 C5' HO5 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C8 C2 CONECT C8 3 N1 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C11 C5 CONECT C11 4 C6 H111 H112 H113 CONECT C10 4 C5 H101 H102 H103 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C9 H4 CONECT C9 3 C8 C4 N3 CONECT N3 2 C9 C2 CONECT C2 3 N1 N3 H2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO21 CONECT C3' 4 O3' C4' C2' H3' CONECT O3P 2 P HO3 CONECT HO2 1 O2P CONECT HO5 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H2' 1 C2' CONECT HO21 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3P END HET DBI 43 HETSYN DBI DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE HETNAM DBI PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-Y HETNAM 2 DBI L)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] EST HETNAM 3 DBI ER FORMUL DBI C14 H19 N2 O7 P1 RESIDUE DBL 156 CONECT C1 4 N2 HC1 HC2 HC3 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 C6 HA CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT C6 4 C3 C7 HC61 HC62 CONECT C7 4 C6 C8 C9 HC7 CONECT C8 4 C7 HA1 HB2 HD3 CONECT C9 4 C7 HB1 HD2 HE3 CONECT N10 3 C4 C11 HN01 CONECT CL1 1 C19 CONECT CL2 1 C64 CONECT C11 4 N10 C12 C14 HC11 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT C14 4 C11 O15 C16 HC41 CONECT O15 2 C14 HO51 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 HC71 CONECT C18 3 C16 C20 HC81 CONECT C19 3 CL1 C17 C21 CONECT C20 3 C18 C21 HC02 CONECT C21 3 C19 C20 O22 CONECT O22 2 C21 C40 CONECT N24 3 C12 C25 HN42 CONECT C25 4 N24 C26 C28 HC52 CONECT C26 3 C25 O27 N32 CONECT O27 1 C26 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 H311 H312 CONECT N32 3 C26 C33 HN23 CONECT C33 4 N32 C34 C36 HC33 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT C36 3 C33 C37 C38 CONECT C37 3 C36 C39 HC73 CONECT C38 3 C36 C40 HC83 CONECT C39 3 C37 C41 O66 CONECT C40 3 O22 C38 C41 CONECT C41 3 C39 C40 O42 CONECT O42 2 C41 HO24 CONECT N43 3 C34 C44 HN34 CONECT C44 4 N43 C45 C47 HC44 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 HC84 CONECT C49 3 C47 C51 HC94 CONECT C50 3 C48 C52 C73 CONECT C51 3 C49 C52 HC15 CONECT C52 3 C50 C51 O53 CONECT O53 2 C52 HO35 CONECT N54 3 C45 C55 HN45 CONECT C55 4 N54 C56 C58 HC55 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT C58 4 C55 O59 C60 HC85 CONECT O59 2 C58 C1' CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 HC16 CONECT C62 3 C60 C64 HC26 CONECT C63 3 C61 C65 HC36 CONECT C64 3 CL2 C62 C65 CONECT C65 3 C63 C64 O66 CONECT O66 2 C39 C65 CONECT N68 3 C56 C69 HN86 CONECT C69 4 N68 C70 C72 HC96 CONECT C70 3 C69 O71 O80 CONECT O71 1 C70 CONECT C72 3 C69 C73 C74 CONECT C73 3 C50 C72 C75 CONECT C74 3 C72 C77 HC47 CONECT C75 3 C73 C76 O79 CONECT C76 3 C75 C77 HC67 CONECT C77 3 C74 C76 O78 CONECT O78 2 C77 HO87 CONECT O79 2 C75 HO97 CONECT O80 2 C70 HO08 CONECT C1' 4 O59 C2' O6' HC'1 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' C7' N8' CONECT C4' 4 C3' C5' O9' O1' CONECT C5' 4 C4' O6' C2B HC'5 CONECT O6' 2 C1' C5' CONECT C7' 4 C3' H7'1 H7'2 H7'3 CONECT N8' 3 C3' H8'1 H8'2 CONECT O9' 2 C4' H9'O CONECT O1' 2 C4' HO'1 CONECT C2B 4 C5' H2A1 H2A2 H2'3 CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 CONECT HN2 1 N2 CONECT HA 1 C3 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT HA1 1 C8 CONECT HB2 1 C8 CONECT HD3 1 C8 CONECT HB1 1 C9 CONECT HD2 1 C9 CONECT HE3 1 C9 CONECT HN01 1 N10 CONECT HC11 1 C11 CONECT HC41 1 C14 CONECT HO51 1 O15 CONECT HC71 1 C17 CONECT HC81 1 C18 CONECT HC02 1 C20 CONECT HN42 1 N24 CONECT HC52 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 N31 CONECT H312 1 N31 CONECT HN23 1 N32 CONECT HC33 1 C33 CONECT HC73 1 C37 CONECT HC83 1 C38 CONECT HO24 1 O42 CONECT HN34 1 N43 CONECT HC44 1 C44 CONECT HC84 1 C48 CONECT HC94 1 C49 CONECT HC15 1 C51 CONECT HO35 1 O53 CONECT HN45 1 N54 CONECT HC55 1 C55 CONECT HC85 1 C58 CONECT HC16 1 C61 CONECT HC26 1 C62 CONECT HC36 1 C63 CONECT HN86 1 N68 CONECT HC96 1 C69 CONECT HC47 1 C74 CONECT HC67 1 C76 CONECT HO87 1 O78 CONECT HO97 1 O79 CONECT HO08 1 O80 CONECT HC'1 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HC'5 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H8'1 1 N8' CONECT H8'2 1 N8' CONECT H9'O 1 O9' CONECT HO'1 1 O1' CONECT H2A1 1 C2B CONECT H2A2 1 C2B CONECT H2'3 1 C2B END HET DBL 156 HETNAM DBL DEGLUCOBALHIMYCIN FORMUL DBL C60 H65 Cl2 N9 O20 RESIDUE DBM 36 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C6' C4' H1 CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 C7 CONECT C7 4 C6 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H4 CONECT H5' 1 O5' CONECT H1 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H3' 1 C3' CONECT H4 1 O3' END HET DBM 36 HETNAM DBM 9-(6-DEOXY-BETA-D-ALLOFURANOSYL)-6-METHYLPURINE FORMUL DBM C12 H16 N4 O4 RESIDUE DBN 50 CONECT C27 4 C28 N22 H271 H272 CONECT C28 4 C27 N23 H281 H282 CONECT C29 4 C30 N25 H291 H292 CONECT C30 4 C29 N26 H301 H302 CONECT C1 3 S2 C5 C15 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C1 C4 H5 CONECT C6 3 C3 N7 N10 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 N10 C14 CONECT N10 3 C6 C9 H10 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C21 CONECT C14 3 C9 C13 H14 CONECT C15 3 C1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 N22 N23 CONECT N22 3 C27 C21 H22 CONECT N23 2 C28 C21 CONECT C24 3 C18 N25 N26 CONECT N25 3 C29 C24 H25 CONECT N26 2 C30 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H25 1 N25 END HET DBN 50 HETSYN DBN DB819 HETNAM DBN 6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1 HETNAM 2 DBN H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE FORMUL DBN C23 H20 N6 S1 RESIDUE DBO 70 CONECT N1 3 C3 C45 HN1 CONECT C3 4 N1 C5 C31 H3 CONECT C5 4 C3 O7 C9 H5 CONECT O7 2 C5 HO7 CONECT C9 4 C5 N12 H91 H92 CONECT N12 3 C9 C14 H12 CONECT C14 4 N12 C17 H141 H142 CONECT C17 3 C14 C18 C25 CONECT C18 3 C17 C20 H18 CONECT C20 3 C18 C21 C27 CONECT C21 3 C20 C23 H21 CONECT C23 3 C21 C25 H23 CONECT C25 3 C17 C23 H25 CONECT C27 4 C20 H271 H272 H273 CONECT C31 4 C3 C34 H311 H312 CONECT C34 3 C31 C35 C43 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C39 H37 CONECT C39 3 C37 C41 H39 CONECT C41 3 C39 C43 H41 CONECT C43 3 C34 C41 H43 CONECT C45 3 N1 O46 C47 CONECT O46 1 C45 CONECT C47 3 C45 C48 C62 CONECT C48 3 C47 C50 H48 CONECT C50 3 C48 C51 C58 CONECT C51 3 C50 C52 O60 CONECT C52 3 C51 C54 H52 CONECT C54 3 C52 C56 H54 CONECT C56 3 C54 C58 H56 CONECT C58 3 C50 C56 H58 CONECT O60 2 C51 C61 CONECT C61 3 O60 C62 C69 CONECT C62 3 C47 C61 C63 CONECT C63 3 C62 C65 H63 CONECT C65 3 C63 C67 H65 CONECT C67 3 C65 C69 H67 CONECT C69 3 C61 C67 H69 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H48 1 C48 CONECT H52 1 C52 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H67 1 C67 CONECT H69 1 C69 END HET DBO 70 HETNAM DBO N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO] HETNAM 2 DBO PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE FORMUL DBO C33 H32 N2 O3 RESIDUE DBP 19 CONECT N 3 CB HN1 HN21 CONECT CB 4 N CG HB11 HB21 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CE1 3 CD1 CZ HC11 CONECT CD2 3 CG CE2 HC21 CONECT CE2 3 CD2 CZ NE2 CONECT CZ 3 CE1 CE2 HCZ1 CONECT NE2 3 CE2 HE21 HE22 CONECT HN1 1 N CONECT HN21 1 N CONECT HB11 1 CB CONECT HB21 1 CB CONECT HD11 1 CD1 CONECT HC11 1 CE1 CONECT HC21 1 CD2 CONECT HCZ1 1 CZ CONECT HE21 1 NE2 CONECT HE22 1 NE2 END HET DBP 19 HETNAM DBP 1,3-DIAMINOBENZYL PHENYLALANINE FORMUL DBP C7 H10 N2 RESIDUE DBQ 29 CONECT O1 1 C5 CONECT C5 3 O1 N2 C4 CONECT N2 3 C5 C6 HN2 CONECT C6 4 N2 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C4 3 C5 N1 C3 CONECT N1 3 C4 C1 HN1 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C8 CONECT C8 3 C7 C3 C9 CONECT C9 3 C8 N4 C10 CONECT N4 2 C9 C11 CONECT C11 3 N4 N5 N3 CONECT N5 3 C11 HN51 HN52 CONECT N3 3 C11 C10 HN3 CONECT C10 3 C9 N3 O2 CONECT O2 1 C10 CONECT HN2 1 N2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN3 1 N3 END HET DBQ 29 HETNAM DBQ DEBROMOHYMENIALDISINE FORMUL DBQ C11 H11 N5 O2 RESIDUE DBR 71 CONECT C1 4 C2 C5 H11A H12A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 C8 H31A H32 CONECT C4 4 C2 C9 H41 H42 CONECT C5 4 C1 C6 C7 H5 CONECT C6 4 C5 C8 H61 H62 CONECT C7 4 C5 C9 H71 H72 CONECT C8 4 C3 C6 C10 H8 CONECT C9 4 C4 C7 C10 C11 CONECT C10 4 C8 C9 H101 H102 CONECT C11 3 C9 N12 O17 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N31 H161 H162 CONECT O17 1 C11 CONECT N31 3 C16 S33 H31 CONECT S33 4 N31 O32 O34 C18 CONECT O32 1 S33 CONECT O34 1 S33 CONECT N28 3 C27 C28 C29 CONECT C18 3 S33 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C18 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N28 C22 C26 CONECT C28 4 N28 H281 H282 H283 CONECT C29 4 N28 H291 H292 H293 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H31 1 N31 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET DBR 71 HETNAM DBR ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALEN HETNAM 2 DBR E-1-SULFONYLAMINO-BUTYL-AMIDE FORMUL DBR C27 H37 N3 O3 S1 RESIDUE DBS 28 CONECT O4 2 C4 HO4 CONECT C4 3 O4 C7 C1 CONECT C7 3 C4 C10 HC7 CONECT C1 3 C4 O1 C16 CONECT O1 2 C1 HO1 CONECT C16 3 C1 C13 C19 CONECT C13 3 C16 C10 HC13 CONECT C10 3 C7 C13 HC10 CONECT C19 3 C16 O7 N1 CONECT O7 1 C19 CONECT N1 3 C19 C22 HN1 CONECT C22 4 N1 C28 C25 HC22 CONECT C28 4 C22 O13 H281 H282 CONECT O13 2 C28 HO13 CONECT C25 3 C22 O10 O15 CONECT O10 1 C25 CONECT O15 2 C25 HO15 CONECT HO4 1 O4 CONECT HC7 1 C7 CONECT HO1 1 O1 CONECT HC13 1 C13 CONECT HC10 1 C10 CONECT HN1 1 N1 CONECT HC22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO13 1 O13 CONECT HO15 1 O15 END HET DBS 28 HETSYN DBS 2,3,-DIHYDROXYBENZOYLSERINE HETNAM DBS 2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID FORMUL DBS C10 H11 N1 O6 RESIDUE DBT 36 CONECT O6 2 C6 HO6 CONECT C6 3 O6 C5 C7 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C7A N3 CONECT C7A 3 C4A S1 C7 CONECT S1 2 C7A C2 CONECT C2 3 S1 N3 H2 CONECT N3 2 C4A C2 CONECT C7 3 C6 C7A O7 CONECT O7 1 C7 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DBT 36 HETNAM DBT 5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE FORMUL DBT C14 H17 N1 O3 S1 RESIDUE DBU 14 CONECT N 3 CA H1 H2 CONECT CA 3 N CB C CONECT CB 3 CA CG HB1 CONECT CG 4 CB HG1 HG2 HG3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 N CONECT H2 1 N CONECT HB1 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET DBU 14 HETSYN DBU Z-DEHYDROBUTYRINE HETNAM DBU (2E)-2-AMINOBUT-2-ENOIC ACID FORMUL DBU C4 H7 N1 O2 RESIDUE DBV 79 CONECT NA 3 C1A C4A HNA CONECT C1A 3 NA C2A OA CONECT C2A 3 C1A C3A CMA CONECT C3A 3 C2A C4A CAA CONECT C4A 3 NA C3A CHA CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CBA 3 CAA HBA1 HBA2 CONECT OA 1 C1A CONECT CHA 3 C4A C1B HHA1 CONECT CAA 3 C3A CBA HAA1 CONECT NB 3 C1B C4B HNB CONECT C1B 3 CHA NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B CHB CONECT CHB 3 C4B C1C HHB1 CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB H2B1 CONECT CHC 4 C4C C1D HHC1 HHC2 CONECT NC 2 C1C C4C CONECT C1C 3 CHB NC C2C CONECT C2C 3 C1C C3C CAC CONECT C3C 3 C2C C4C CMC CONECT C4C 3 CHC NC C3C CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC H2C1 CONECT ND 3 C1D C4D HND CONECT C1D 4 CHC ND C2D H1D1 CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D CBD HAD1 CONECT CBD 3 CAD HBD1 HBD2 CONECT OD 1 C4D CONECT HNA 1 NA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HHA1 1 CHA CONECT HAA1 1 CAA CONECT HNB 1 NB CONECT HHB1 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H2B1 1 O2B CONECT HHC1 1 CHC CONECT HHC2 1 CHC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H2C1 1 O2C CONECT HND 1 ND CONECT H1D1 1 C1D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD END HET DBV 79 HETNAM DBV 15,16-DIHYDROBILIVERDIN FORMUL DBV C33 H36 N4 O6 RESIDUE DBY 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ BR1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ BR2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT BR1 1 CE1 CONECT BR2 1 CE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HXT 1 OXT END HET DBY 24 HETNAM DBY 3,5 DIBROMOTYROSINE FORMUL DBY C9 H9 Br2 N1 O3 RESIDUE DBZ 27 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA NG HB1 HB2 CONECT NG 3 CB CD2 HNG CONECT CD2 3 NG OD2 C1 CONECT OD2 1 CD2 CONECT C1 3 CD2 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT C 3 CA O1 O CONECT O1 1 C CONECT O 2 C HO CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HNG 1 NG CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO 1 O END HET DBZ 27 HETNAM DBZ 3-(BENZOYLAMINO)-L-ALANINE FORMUL DBZ C10 H12 N2 O3 RESIDUE DC 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET DC 34 HETNAM DC 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL DC C9 H14 N3 O7 P1 RESIDUE DC8 39 CONECT C4 3 C17 C3 O5 CONECT C6 4 C8 O5 C19 H6 CONECT C8 4 C6 C10 C15 H8 CONECT C10 4 C8 C11 H101 H102 CONECT C15 4 C8 C17 C14 H15 CONECT C17 3 C4 C15 C18 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 O23 CONECT C24 3 C22 C25 H24 CONECT C1 3 C2 C18 O26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O5 2 C4 C6 CONECT C11 4 C10 F12 F13 C14 CONECT F12 1 C11 CONECT F13 1 C11 CONECT C14 4 C15 C11 H141 H142 CONECT C18 3 C17 C1 H18 CONECT C19 3 C6 C20 C25 CONECT O23 2 C22 HO23 CONECT C25 3 C24 C19 H25 CONECT O26 2 C1 HO26 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 C18 CONECT HO23 1 O23 CONECT H25 1 C25 CONECT HO26 1 O26 END HET DC8 39 HETNAM DC8 (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A, HETNAM 2 DC8 4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL FORMUL DC8 C18 H16 F2 O3 RESIDUE DCA 83 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P H21 H22 H23 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H23 1 C2P END HET DCA 83 HETNAM DCA DESULFO-COENZYME A FORMUL DCA C21 H36 N7 O16 P3 RESIDUE DCB 58 CONECT C1A 4 C2A O1A O5A HC1A CONECT C2A 4 C1A C3A F2A HC2A CONECT C3A 4 C2A C4A O3A HC3A CONECT C4A 4 C3A C5A O4A HC4A CONECT C5A 4 C4A C6A O5A HC5A CONECT C6A 4 C5A O6A H6A1 HCA2 CONECT O1A 2 C1A C1 CONECT F2A 1 C2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 O4A C2B O5B HC1B CONECT C2B 4 C1B C3B O2B HC2B CONECT C3B 4 C2B C4B O3B HC3B CONECT C4B 4 C3B C5B O4B HC4B CONECT C5B 4 C4B C6B O5B HC5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1 3 O1A C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 N6 CONECT N4 3 C4 O41 O42 CONECT N6 3 C6 O61 O62 CONECT O41 1 N4 CONECT O42 1 N4 CONECT O61 1 N6 CONECT O62 1 N6 CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT H6A1 1 C6A CONECT HCA2 1 C6A CONECT HO3A 1 O3A CONECT HO6A 1 O6A CONECT HC1B 1 C1B CONECT HC2B 1 C2B CONECT HC3B 1 C3B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO4B 1 O4B CONECT HO6B 1 O6B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 END HET DCB 58 HETSYN DCB 2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDE HETNAM DCB 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE FORMUL DCB C18 H23 F1 N2 O14 RESIDUE DCC 119 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT C10 4 C11 CA9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPA CONECT CPA 4 O7 CPB HPA1 HPA2 CONECT CPB 4 CPA CP8 CP7 CP9 CONECT CP8 4 CPB OP3 CP6 HP8 CONECT CP7 4 CPB HP71 HP72 HP73 CONECT CP9 4 CPB HP91 HP92 HP93 CONECT OP3 2 CP8 HP3 CONECT CP6 3 CP8 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CA1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT CA1 3 S CA2 OA1 CONECT CA2 4 CA1 CA3 HA21 HA22 CONECT OA1 1 CA1 CONECT CA3 4 CA2 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 HA41 HA42 CONECT CA5 4 CA4 CA6 HA51 HA52 CONECT CA6 4 CA5 CA7 HA61 HA62 CONECT CA7 4 CA6 CA8 HA71 HA72 CONECT CA8 4 CA7 CA9 HA81 HA82 CONECT CA9 4 C10 CA8 HA91 HA92 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HP8 1 CP8 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP73 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA81 1 CA8 CONECT HA82 1 CA8 CONECT HA91 1 CA9 CONECT HA92 1 CA9 END HET DCC 119 HETNAM DCC DODECYL-COA FORMUL DCC C33 H58 N7 O17 P3 S1 RESIDUE DCD 19 CONECT C5 4 C3 H5C1 H5C2 H5C3 CONECT C3 4 C5 N1 H3C1 H3C2 CONECT N1 3 C3 C1 C2 CONECT C1 3 N1 S2 S1 CONECT S2 1 C1 CONECT S1 2 C1 HS CONECT C2 4 N1 C4 H2C1 H2C2 CONECT C4 4 C2 H4C1 H4C2 H4C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT HS 1 S1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 END HET DCD 19 HETNAM DCD DIETHYLCARBAMODITHIOIC ACID FORMUL DCD C5 H11 N1 S2 RESIDUE DCE 8 CONECT CL1 1 C1 CONECT C1 4 CL1 C2 H11 H12 CONECT C2 4 C1 CL2 H21 H22 CONECT CL2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 END HET DCE 8 HETSYN DCE ETHYLENE DICHLORIDE HETNAM DCE 1,2-DICHLOROETHANE FORMUL DCE C2 H4 Cl2 RESIDUE DCF 35 CONECT N1 2 C2 C9 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C10 C1S CONECT C9 3 N1 C10 C8 CONECT C10 3 N3 C9 N4 CONECT N4 2 C10 C5 CONECT C5 3 N4 N6 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C9 C7 O8 H8 CONECT O8 2 C8 HO8 CONECT C2S 4 C3S C1S H2S1 H2S2 CONECT C3S 4 C2S O3S C4S H3S CONECT O3S 2 C3S HO3 CONECT O5S 2 C5S HO5 CONECT C5S 4 O5S C4S H5S1 H5S2 CONECT C4S 4 C3S C5S O4S H4S CONECT O4S 2 C4S C1S CONECT C1S 4 N3 C2S O4S H1S CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H2S1 1 C2S CONECT H2S2 1 C2S CONECT H3S 1 C3S CONECT HO3 1 O3S CONECT HO5 1 O5S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H4S 1 C4S CONECT H1S 1 C1S END HET DCF 35 HETNAM DCF 2'-DEOXYCOFORMYCIN FORMUL DCF C11 H16 N4 O4 RESIDUE DCG 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET DCG 37 HETNAM DCG 2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL DCG C10 H14 N5 O7 P1 RESIDUE DCH 63 CONECT CZ 4 NZ1 NZ2 C11 HZ CONECT NZ1 3 CZ HZ11 HZ12 CONECT NZ2 3 CZ HZ21 HZ22 CONECT C11 3 CZ C12 C1A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CA1 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C1A H19 CONECT C1A 3 C11 C19 H1A CONECT CA1 4 C15 CA2 HA11 HA12 CONECT CA2 4 CA1 CA3 C21 HA2 CONECT CA3 3 CA2 OA3 OA4 CONECT OA3 1 CA3 CONECT OA4 2 CA3 CA5 CONECT CA5 4 OA4 CA6 HA51 HA52 CONECT CA6 4 CA5 HA61 HA62 HA63 CONECT C21 3 CA2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 OB CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT OB 2 C24 C31 CONECT C31 4 OB C32 C35 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C31 C34 H351 H352 CONECT HZ 1 CZ CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HZ21 1 NZ2 CONECT HZ22 1 NZ2 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H1A 1 C1A CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA2 1 CA2 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA63 1 CA6 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 END HET DCH 63 HETNAM DCH 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHY HETNAM 2 DCH L ESTER FORMUL DCH C26 H31 N3 O3 RESIDUE DCI 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG11 HG12 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD1 HD2 HD3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 END HET DCI 19 HETSYN DCI LEUCINOL HETNAM DCI 2-METHYL-BUTYLAMINE FORMUL DCI C5 H13 N1 RESIDUE DCL 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 4 CA OXT HC1 HC2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET DCL 23 HETNAM DCL 2-AMINO-4-METHYL-PENTAN-1-OL FORMUL DCL C6 H15 N1 O1 RESIDUE DCM 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET DCM 34 HETNAM DCM 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL DCM C9 H14 N3 O7 P1 RESIDUE DCN 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CL14 CONECT C6 3 C1 C5 O17 CONECT C5 3 C6 C4 O7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C11 3 C10 C12 CL15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 O7 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O7 2 C5 C8 CONECT CL14 1 C2 CONECT CL15 1 C11 CONECT O17 2 C6 H17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 O17 END HET DCN 24 HETNAM DCN DICLOSAN FORMUL DCN C12 H8 Cl2 O2 RESIDUE DCO 17 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 P1 H31 H32 CONECT P1 4 C3 O3 O4 O5 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT O5 1 P1 CONECT C4 3 C2 CL1 CL2 CONECT CL1 1 C4 CONECT CL2 1 C4 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DCO 17 HETNAM DCO 3,3-DICHLORO-2-PHOSPHONOMETHYL-ACRYLIC ACID FORMUL DCO C4 H5 Cl2 O5 P1 RESIDUE DCP 44 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET DCP 44 HETNAM DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE FORMUL DCP C9 H16 N3 O13 P3 RESIDUE DCS 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O ND CONECT O 1 C CONECT ND 3 C OG HND CONECT OG 2 ND CB CONECT CB 4 CA OG HB1 HB2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HND 1 ND CONECT HB1 1 CB CONECT HB2 1 CB END HET DCS 38 HETSYN DCS D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE HETNAM DCS D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL HETNAM 2 DCS METHYL]-N,O-CYCLOSERYLAMIDE FORMUL DCS C11 H16 N3 O7 P1 RESIDUE DCT 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET DCT 43 HETNAM DCT 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE FORMUL DCT C9 H16 N3 O12 P3 RESIDUE DCU 80 CONECT C2 4 C3 N23 H21A H22 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 4 C11 C13 C14 C15 CONECT C13 4 N12 H131 H132 H133 CONECT C14 4 N12 H141 H142 H143 CONECT C15 4 N12 H151 H152 H153 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N36 CONECT C21 3 C16 C20 H21 CONECT C22 3 C18 N23 C30 CONECT N23 3 C2 C22 C24 CONECT C24 3 N23 C25 C26 CONECT C25 3 C17 C24 C29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 N37 CONECT C28 3 C27 C29 H28 CONECT C29 3 C25 C28 H29 CONECT C30 3 C22 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT N36 3 C20 H361 H362 CONECT N37 3 C27 H371 H372 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 END HET DCU 80 HETSYN DCU DECIDIUM HETNAM DCU 3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL PHE HETNAM 2 DCU NANTHRIDINIUM FORMUL DCU C32 H44 N4 2+ RESIDUE DCY 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET DCY 14 HETNAM DCY D-CYSTEINE FORMUL DCY C3 H7 N1 O2 S1 RESIDUE DCZ 29 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO51 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO51 1 O5' END HET DCZ 29 HETNAM DCZ 2'-DEOXYCYTIDINE FORMUL DCZ C9 H13 N3 O4 RESIDUE DDA 22 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O5 2 C1 C5 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DDA 22 HETSYN DDA 2,6-DIDEOXY-BETA-D-MANNOSE HETNAM DDA 2,6-DIDEOXY-BETA-D-GLUCOSE FORMUL DDA C6 H12 O4 RESIDUE DDB 25 CONECT O5 2 C1 C5 CONECT O1 2 C1 HO1 CONECT C1 4 O5 O1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C3M C4 CONECT O3 2 C3 HO3 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET DDB 25 HETSYN DDB 3-O-METHYL-2,6-DIDEOXY-BETA-D-ALTROPYRANOSE HETNAM DDB 3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRANOSE FORMUL DDB C7 H14 O4 RESIDUE DDC 30 CONECT C1 3 C2 C6 O2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O3 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O1 C10 H9 CONECT O1 2 C5 C9 CONECT O2 2 C1 HO2 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O3 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET DDC 30 HETSYN DDC 5,4'-DIDEOXYFLAVANONE HETNAM DDC 7-HYDROXY-2-PHENYL-CHROMAN-4-ONE FORMUL DDC C15 H12 O3 RESIDUE DDD 39 CONECT O31 2 C3 HO31 CONECT C3 3 O31 O32 CA4 CONECT O32 1 C3 CONECT CA4 4 C3 CB2 N3 HA4 CONECT CB2 4 CA4 CG2 HB21 HB22 CONECT CG2 4 CB2 CD1 HG21 HG22 CONECT CD1 3 CG2 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA3 CA2 CONECT CA3 4 N2 N3 HA31 HA32 CONECT N3 3 CA4 CA3 CD2 CONECT CD2 4 N3 SD HD21 HD22 CONECT SD 2 CD2 CB1 CONECT CB1 4 SD CA2 HB11 HB12 CONECT CA2 4 N2 CB1 C2 HA2 CONECT C2 3 CA2 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 CA1 HN1 CONECT CA1 4 N1 C1 HA11 HA12 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 HO11 CONECT O12 1 C1 CONECT HO31 1 O31 CONECT HA4 1 CA4 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA2 1 CA2 CONECT HN1 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HO11 1 O11 END HET DDD 39 HETNAM DDD (5R,10S)-5-{[(CARBOXYMETHYL)AMINO]CARBONYL}-7-OXO-3-THI HETNAM 2 DDD A-1,6-DIAZABICYCLO[4.4.1]UNDECANE-10-CARBOXYLIC ACID FORMUL DDD C12 H17 N3 O6 S1 RESIDUE DDE 45 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 CAT CONECT NE2 3 CD2 CE1 HE2 CONECT NAD 3 CBI HAD1 HAD2 CONECT CBI 3 NAD OAG CBW CONECT OAG 1 CBI CONECT CBW 4 CBI NCB CAU HBW CONECT NCB 4 CBW CAB CAC CAA CONECT CAB 4 NCB HAB1 HAB2 HAB3 CONECT CAC 4 NCB HAC1 HAC2 HAC3 CONECT CAA 4 NCB HAA1 HAA2 HAA3 CONECT CAU 4 CBW CAT HAU3 HAU2 CONECT CAT 4 CE1 CAU HAT2 HAT3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE2 1 NE2 CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HBW 1 CBW CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAU3 1 CAU CONECT HAU2 1 CAU CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HXT 1 OXT END HET DDE 45 HETSYN DDE DIPHTHAMIDE; 2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO)PROP HETSYN 2 DDE YL)HISTIDINE HETNAM DDE {3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CAR HETNAM 2 DDE BAMOYL-PROPYL}-TRIMETHYL-AMMONIUM FORMUL DDE C13 H24 N5 O3 1+ RESIDUE DDF 57 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 4 C4A C6 H51 H52 CONECT C6 4 C5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C14 H101 H102 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET DDF 57 HETNAM DDF 5,10-DIDEAZATETRAHYDROFOLIC ACID FORMUL DDF C21 H25 N5 O6 RESIDUE DDG 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DDG 36 HETNAM DDG 2',3'-DIDEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL DDG C10 H14 N5 O6 P1 RESIDUE DDH 77 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA HO2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B OCB CBB CONECT OCB 2 CAB HOCB CONECT CBB 3 CAB HBB1 HBB2 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C OCC CBC CONECT OCC 1 CAC CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD HO1D CONECT O2D 1 CGD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HO2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HOCB 1 OCB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HO1D 1 O1D END HET DDH 77 HETSYN DDH DIACETYLDEUTEROHEME HETNAM DDH [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2 HETNAM 2 DDH ,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON FORMUL DDH C34 H32 Fe1 N4 O6 RESIDUE DDI 70 CONECT N 3 C27 HN1 HN2 CONECT C27 4 N C28 C26 H27 CONECT C28 4 C27 O4 C29 H28 CONECT O4 2 C28 HO4 CONECT C29 4 C28 O5 C30 H29 CONECT O5 2 C29 HO5 CONECT C30 4 C29 C31 O7 H30 CONECT C31 4 C30 O6 H31A H31B CONECT O6 2 C31 HO6 CONECT O7 2 C30 C26 CONECT C26 4 C27 O7 O3 H26 CONECT O3 2 C26 C25 CONECT C25 4 O3 C24 C9 H25 CONECT C24 4 C25 C12 H24A H24B CONECT C12 4 C24 C11 C13 H12 CONECT C11 4 C12 C23 C9 H11 CONECT C23 3 C11 C22 C14 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 C16 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C21 C17 C15 CONECT C15 3 C16 C14 H15 CONECT C14 3 C23 C15 C13 CONECT C13 3 C12 C14 O2 CONECT O2 1 C13 CONECT C9 4 C25 C11 C10 C8 CONECT C10 3 C9 C1 C5 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H6A H6B CONECT C7 4 C6 C8 H7A H7B CONECT C8 3 C9 C7 O1 CONECT O1 1 C8 CONECT HN1 1 N CONECT HN2 1 N CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO4 1 O4 CONECT H29 1 C29 CONECT HO5 1 O5 CONECT H30 1 C30 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HO6 1 O6 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET DDI 70 HETNAM DDI SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]NAPHTH HETNAM 2 DDI ALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-GULOPYRANO HETNAM 3 DDI SYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,3'AS,10'AR) HETNAM 4 DDI -(9CI) FORMUL DDI C31 H31 N1 O7 RESIDUE DDL 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DDL 22 HETSYN DDL 2,6-DIDEOXY-BETA-D-TALOSE HETNAM DDL 2,6-DIDEOXY-BETA-D-GALACTOSE FORMUL DDL C6 H12 O4 RESIDUE DDM 24 CONECT C2 4 C3 C1 O2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C1 4 C2 N5 HC11 HC12 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 N5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT N5 3 C1 C5 HN5 CONECT O6 2 C6 HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HN5 1 N5 CONECT HO6 1 O6 END HET DDM 24 HETSYN DDM 1,5-DIDEOXY-1,5-IMINO-D-MANNITOL HETNAM DDM 2-HYDROXYMETHYL-PIPERIDINE-3,4,5-TRIOL FORMUL DDM C6 H13 N1 O4 RESIDUE DDN 35 CONECT OP3 1 P CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P H1P CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H1P 1 OP1 CONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET DDN 35 HETSYN DDN ((2R,3S,5R)-3-HYDROXY-5-(4-HYDROXY-2-OXO-3,4-DIHYDROPYR HETSYN 2 DDN IMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN HETSYN 3 DDN PHOSPHATE HETNAM DDN 3,4-DIHYDRO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL DDN C9 H15 N2 O8 P1 RESIDUE DDO 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD OZ HE1 HE2 CONECT OZ 2 CE HOZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HOZ 1 OZ CONECT HXT 1 OXT END HET DDO 23 HETNAM DDO 6-HYDROXY-D-NORLEUCINE FORMUL DDO C6 H13 N1 O3 RESIDUE DDP 16 CONECT C5 3 N7 C4 C6 CONECT N7 3 C5 H71 H72 CONECT C4 3 C5 N3 O9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 H61 CONECT O9 2 C4 H91 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H61 1 O6 CONECT H91 1 O9 END HET DDP 16 HETNAM DDP 2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE FORMUL DDP C4 H6 N4 O2 RESIDUE DDQ 41 CONECT N1 4 O1 CM1 CM2 C1 CONECT O1 1 N1 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 N1 HM21 HM22 HM23 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET DDQ 41 HETNAM DDQ DECYLAMINE-N,N-DIMETHYL-N-OXIDE FORMUL DDQ C12 H27 N1 O1 RESIDUE DDT 78 CONECT C1 3 C2 C8A N1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C4A HC4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 S CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C8A HC8 CONECT C8A 3 C1 C4A C8 CONECT C9 4 N1 HC91 HC92 HC93 CONECT C10 4 N1 H101 H102 H103 CONECT N1 3 C1 C9 C10 CONECT C11 4 C12 C13 N HC11 CONECT C12 3 C11 OC1 OC2 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 HC15 CONECT C16 3 C15 C17 HC16 CONECT C17 3 C16 C18 O CONECT C18 3 C17 C19 HC18 CONECT C19 3 C14 C18 HC19 CONECT S 4 C5 O1 O2 N CONECT O1 1 S CONECT O2 1 S CONECT N 3 C11 S H CONECT OC1 1 C12 CONECT OC2 2 C12 HXT CONECT O 2 C17 S' CONECT S' 4 O O1' O2' C5' CONECT O1' 1 S' CONECT O2' 1 S' CONECT C1' 3 C2' C8X N1' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C4X H4'1 CONECT C4X 3 C4' C5' C8X CONECT C5' 3 S' C4X C6' CONECT C6' 3 C5' C7' H6'1 CONECT C7' 3 C6' C8' H7'1 CONECT C8' 3 C7' C8X H8'1 CONECT C8X 3 C1' C4X C8' CONECT C9' 4 N1' H9'1 H9'2 H9'3 CONECT CA' 4 N1' HB1 HB2 HB3 CONECT N1' 3 C1' C9' CA' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HC15 1 C15 CONECT HC16 1 C16 CONECT HC18 1 C18 CONECT HC19 1 C19 CONECT H 1 N CONECT HXT 1 OC2 CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT H7'1 1 C7' CONECT H8'1 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HB1 1 CA' CONECT HB2 1 CA' CONECT HB3 1 CA' END HET DDT 78 HETNAM DDT N,O-DIDANSYL-L-TYROSINE FORMUL DDT C33 H33 N3 O7 S2 RESIDUE DDU 27 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET DDU 27 HETNAM DDU 2'-5'DIDEOXYURIDINE FORMUL DDU C9 H12 N2 O4 RESIDUE DDX 21 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' O1' H1' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT O1' 2 C1' HO1' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO1' 1 O1' END HET DDX 21 HETNAM DDX 2',3'-DEHYDRO-2',3'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE FORMUL DDX C5 H9 O6 P1 RESIDUE DDY 38 CONECT C4 3 C5 N4 N3 CONECT PB 4 O3B O1B O2B O3A CONECT PA 4 O3A O1A O2A O5' CONECT C2 3 O2 N1 N3 CONECT C5 3 C4 C6 H5 CONECT O2 1 C2 CONECT O3B 1 PB CONECT O1B 2 PB H1B CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C2 C1' C6 CONECT C6 3 C5 N1 H6 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT H5 1 C5 CONECT H1B 1 O1B CONECT H2B 1 O2B CONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DDY 38 HETSYN DDY DDCDP HETNAM DDY 2',3'-DIDEOXYCYTOSINE-5'-DIPHOSPATE FORMUL DDY C9 H15 N3 O9 P2 RESIDUE DE1 33 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAI HAG1 HAG2 CONECT CAI 4 CAG CAK HAI1 HAI2 CONECT CAK 4 CAI CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAH HAJ1 HAJ2 CONECT CAH 4 CAJ CAF HAH1 HAH2 CONECT CAF 4 CAH CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET DE1 33 HETNAM DE1 DECAN-1-OL FORMUL DE1 C10 H22 O1 RESIDUE DEA 29 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1' 4 N9 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 3 C3' O OXT CONECT O 1 C4' CONECT OXT 2 C4' HXT CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT HXT 1 OXT END HET DEA 29 HETNAM DEA D-ERITADENINE FORMUL DEA C9 H11 N5 O4 RESIDUE DEB 65 CONECT C1 3 C2 O16 O17 CONECT C2 4 C1 C3 C18 H2 CONECT C3 4 C2 C4 O19 H3 CONECT C4 4 C3 C5 C20 H4 CONECT C5 4 C4 C6 O21 H5 CONECT C6 4 C5 C7 C22 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C23 H8 CONECT C9 3 C8 C10 O24 CONECT C10 4 C9 C11 C25 H10 CONECT C11 4 C10 C12 O26 H11 CONECT C12 4 C11 C13 C27 H12 CONECT C13 4 C12 C14 O16 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT O16 2 C1 C13 CONECT O17 1 C1 CONECT C18 4 C2 H181 H182 H183 CONECT O19 2 C3 HO9 CONECT C20 4 C4 H201 H202 H203 CONECT O21 2 C5 HO1 CONECT C22 4 C6 H221 H222 H223 CONECT C23 4 C8 H231 H232 H233 CONECT O24 1 C9 CONECT C25 4 C10 H251 H252 H253 CONECT O26 2 C11 HO6 CONECT C27 4 C12 H271 H272 H273 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO9 1 O19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO1 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HO6 1 O26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET DEB 65 HETNAM DEB 6-DEOXYERYTHRONOLIDE B FORMUL DEB C21 H38 O6 RESIDUE DEC 32 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 O3 O4 CONECT O3 1 C10 CONECT O4 2 C10 HO4 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO4 1 O4 END HET DEC 32 HETNAM DEC SEBACIC ACID FORMUL DEC C10 H18 O4 RESIDUE DED 27 CONECT O1 2 P4 HO1 CONECT O2 1 P4 CONECT O3 2 P4 HO3 CONECT P4 4 O1 O2 O3 O5 CONECT O5 2 P4 P8 CONECT O6 1 P8 CONECT O7 2 P8 HO7 CONECT P8 4 O5 O6 O7 O9 CONECT O9 2 P8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H131 H132 H133 CONECT C14 4 N12 H141 H142 H143 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO7 1 O7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DED 27 HETNAM DED 2-DIMETHYLAMINO-ETHYL-DIPHOSPHATE FORMUL DED C4 H13 N1 O7 P2 RESIDUE DEE 24 CONECT O7 1 C6 CONECT C6 3 O7 O8 C1 CONECT O8 2 C6 C11 CONECT C11 4 O8 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C1 3 C6 C4 C5 CONECT C4 3 C1 C9 N3 CONECT C9 4 C4 H91 H92 H93 CONECT C5 3 C1 C10 N2 CONECT C10 4 C5 H101 H102 H103 CONECT N2 3 C5 N3 HN2 CONECT N3 2 C4 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN2 1 N2 END HET DEE 24 HETNAM DEE 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER FORMUL DEE C8 H12 N2 O2 RESIDUE DEF 95 CONECT O11 2 FE N11 CONECT O12 2 FE C11 CONECT O21 2 FE N21 CONECT O22 2 FE C21 CONECT O31 2 FE N31 CONECT O32 2 FE C31 CONECT N11 3 O11 C11 C39 CONECT C11 3 O12 N11 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 O13 N12 CONECT O13 1 C14 CONECT N12 3 C14 C15 H12N CONECT C15 4 N12 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C18 4 C17 C19 H181 H182 CONECT C17 4 C16 C18 H171 H172 CONECT C19 4 C18 N21 H191 H192 CONECT N21 3 O21 C19 C21 CONECT C21 3 O22 N21 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O23 N22 CONECT O23 1 C24 CONECT N22 3 C24 C25 H22N CONECT C25 4 N22 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N31 H291 H292 CONECT N31 3 O31 C29 C31 CONECT C31 3 O32 N31 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C39 4 N11 C40 H391 H392 CONECT C33 4 C32 H331 H332 H333 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 O45 H44N CONECT O45 2 N44 S46 CONECT S46 4 O45 O47 O48 C49 CONECT O47 1 S46 CONECT O48 1 S46 CONECT C49 4 S46 H491 H492 H493 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H12N 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H22N 1 N22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44N 1 N44 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 END HET DEF 95 HETNAM DEF DESFERAL FORMUL DEF C27 H49 Fe1 N6 O11 S1 RESIDUE DEG 36 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C4' 4 C3' H4'1 H4'2 H4'3 CONECT C1' 4 C2' O1 H1'1 H1'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C2 4 O2 C3 C1 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O1 2 C1' C1 CONECT C1 4 C2 O5 O1 H1 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1 1 C1 END HET DEG 36 HETSYN DEG BUTYL-A-D-MANNOSE HETNAM DEG BUTYL ALPHA-D-MANNOPYRANOSIDE FORMUL DEG C10 H20 O6 RESIDUE DEL 44 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET DEL 44 HETNAM DEL 4-DEOXYLACTOSE FORMUL DEL C12 H22 O10 RESIDUE DEM 37 CONECT CM 4 O1 O5 HCM1 HCM2 CONECT C1 4 C2 O1 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 H101 H102 H103 CONECT O1 2 CM C1 CONECT O5 2 CM HO5 CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO5 1 O5 END HET DEM 37 HETNAM DEM DECYLOXY-METHANOL FORMUL DEM C11 H24 O2 RESIDUE DEN 17 CONECT C1 4 C2 C8 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET DEN 17 HETNAM DEN INDENE FORMUL DEN C9 H8 RESIDUE DEO 60 CONECT N1 3 C1 C8 C9 CONECT C1 3 N1 C2 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N1 C3 O1 CONECT O1 1 C8 CONECT O2 1 C1 CONECT C9 4 N1 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C28 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O3 C14 CONECT O3 1 C13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O4 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O4 2 C23 C26 CONECT C26 4 O4 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C28 3 C11 O5 O6 CONECT O5 2 C28 HO5 CONECT O6 1 C28 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO5 1 O5 END HET DEO 60 HETNAM DEO 2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-( HETNAM 2 DEO 4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID FORMUL DEO C28 H25 N1 O6 RESIDUE DEP 19 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C4 O2 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT O1 2 C1 P CONECT O2 2 C3 P CONECT O3 1 P CONECT P 4 O1 O2 O3 HP1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HP1 1 P END HET DEP 19 HETNAM DEP DIETHYL PHOSPHONATE FORMUL DEP C4 H11 O3 P1 RESIDUE DEQ 74 CONECT C1 3 C2 C5 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C6 H41 CONECT C5 3 C1 C6 N1 CONECT C6 3 C4 C5 C7 CONECT C7 3 C6 C8 N4 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 N1 C30 CONECT N1 3 C5 C9 C28 CONECT C10 3 C11 C14 C15 CONECT C11 3 C10 N2 C18 CONECT N2 3 C11 C12 C19 CONECT C12 3 N2 C13 C29 CONECT C13 3 C12 C14 H131 CONECT C14 3 C10 C13 N3 CONECT C15 3 C10 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C11 C17 H181 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 N1 C27 H281 H282 CONECT C30 4 C9 H301 H302 H303 CONECT C29 4 C12 H291 H292 H293 CONECT N4 3 C7 HN41 HN42 CONECT N3 3 C14 HN31 HN32 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H81 1 C8 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET DEQ 74 HETSYN DEQ DEQUADIN HETNAM DEQ DEQUALINIUM FORMUL DEQ C30 H40 N4 2+ RESIDUE DER 22 CONECT OH2 2 C1 HOH CONECT C1 3 OH2 OH1 C2 CONECT OH1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 P CONECT P 4 O4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HP2 CONECT O3P 2 P HP3 CONECT HOH 1 OH2 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HP2 1 O2P CONECT HP3 1 O3P END HET DER 22 HETNAM DER D-4-PHOSPHOERYTHRONIC ACID FORMUL DER C4 H9 O8 P1 RESIDUE DES 40 CONECT CP9 4 CP8 HP91 HP92 HP93 CONECT CP8 4 CP9 CP7 HP81 HP82 CONECT CP7 3 CP8 CP6 C7 CONECT CP6 3 CP7 CP1 CP5 CONECT CP1 3 CP6 CP2 HP1 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 OP3 CP4 CONECT OP3 2 CP3 HOP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP6 CP4 HP5 CONECT C7 3 CP7 C6 C8 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP1 1 CP1 CONECT HP2 1 CP2 CONECT HOP3 1 OP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET DES 40 HETNAM DES DIETHYLSTILBESTROL FORMUL DES C18 H20 O2 RESIDUE DET 44 CONECT N 4 O CM1 CM2 C1 CONECT O 1 N CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET DET 44 HETNAM DET UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE FORMUL DET C13 H29 N1 O1 RESIDUE DEU 67 CONECT CMB 4 C3B HMB1 HMB2 HMB3 CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAA 4 CBA C2A HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT CAD 4 CBD C3D HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT C2A 3 CAA C3A C1A CONECT C3A 3 CMA C2A C4A CONECT C4A 3 C3A NA CHB CONECT NA 3 C4A C1A CO CONECT C1A 3 C2A NA CHA CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B H2B CONECT C3B 3 CMB C2B C4B CONECT C4B 3 C3B NB CHC CONECT NB 3 C1B C4B CO CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C H2C CONECT C3C 3 CMC C2C C4C CONECT C4C 3 C3C NC CHD CONECT NC 3 C1C C4C CO CONECT CHD 3 C4C C1D HHD CONECT C1D 3 CHD C2D ND CONECT C2D 3 CMD C1D C3D CONECT C3D 3 CAD C2D C4D CONECT C4D 3 C3D ND CHA CONECT ND 3 C1D C4D CO CONECT CHA 3 C1A C4D HHA CONECT CO 4 NA NB NC ND CONECT O2D 2 CGD H2D CONECT O2A 2 CGA H2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HHB 1 CHB CONECT H2B 1 C2B CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT HHD 1 CHD CONECT HHA 1 CHA CONECT H2D 1 O2D CONECT H2A 1 O2A END HET DEU 67 HETNAM DEU CO(III)-(DEUTEROPORPHYRIN IX) FORMUL DEU C30 H28 Co1 N4 O4 5+ RESIDUE DEX 57 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 F1 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 O2 H11 CONECT C12 4 C11 C13 H211 H221 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H511 H521 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 H811 H821 H831 CONECT C19 4 C10 H911 H921 H931 CONECT C20 3 C17 C21 O4 CONECT C21 4 C20 O5 H112 H122 CONECT C22 4 C16 H212 H222 H232 CONECT F1 1 C9 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT O3 2 C17 H3 CONECT O4 1 C20 CONECT O5 2 C21 H5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H211 1 C12 CONECT H221 1 C12 CONECT H14 1 C14 CONECT H511 1 C15 CONECT H521 1 C15 CONECT H16 1 C16 CONECT H811 1 C18 CONECT H821 1 C18 CONECT H831 1 C18 CONECT H911 1 C19 CONECT H921 1 C19 CONECT H931 1 C19 CONECT H112 1 C21 CONECT H122 1 C21 CONECT H212 1 C22 CONECT H222 1 C22 CONECT H232 1 C22 CONECT HO2 1 O2 CONECT H3 1 O3 CONECT H5 1 O5 END HET DEX 57 HETSYN DEX 9A-FLUORO-16BETA-METHYLPREDNISOLONE HETNAM DEX DEXAMETHASONE FORMUL DEX C22 H29 F1 O5 RESIDUE DEZ 22 CONECT OH2 1 C1 CONECT C1 3 OH2 OH1 C2 CONECT OH1 2 C1 HH1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 H4C1 H4C2 CONECT O4 2 C4 P CONECT P 4 O4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT HH1 1 OH1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET DEZ 22 HETNAM DEZ 4-PHOSPHO-D-ERYTHRONATE FORMUL DEZ C4 H9 O8 P1 RESIDUE DF1 46 CONECT C17 3 C18 C15 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C15 H21 CONECT C15 3 C17 C21 C7 CONECT C7 3 C15 C6 C8 CONECT C6 3 C7 C4 C5 CONECT C4 3 C6 N10 N3 CONECT N10 3 C4 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C14 O13 H12 CONECT C14 4 C12 H141 H142 H143 CONECT O13 2 C12 H13 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C5 CONECT C5 3 C6 N1 N9 CONECT N9 3 C5 C8 H9 CONECT C8 3 C7 N9 C16 CONECT C16 3 C8 C22 C26 CONECT C22 3 C16 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 H26 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H13 1 O13 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET DF1 46 HETNAM DF1 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)A HETNAM 2 DF1 MINO]PROPAN-2-OL FORMUL DF1 C21 H20 N4 O1 RESIDUE DF2 47 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 N90 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C26 4 O27 C23 H261 H262 CONECT C6 3 N1 C5 N90 CONECT C5 3 C6 C4 C1 CONECT O27 2 C26 H27 CONECT N9 3 C4 C8 HN1 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N90 3 C10 C6 H90 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 4 C26 C8 O24 H23 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 2 C23 H24 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 O27 CONECT H90 1 N90 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H24 1 O24 CONECT HN1 1 N9 END HET DF2 47 HETNAM DF2 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D HETNAM 2 DF2 ]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL FORMUL DF2 C21 H20 N4 O2 RESIDUE DFA 28 CONECT C8 3 O11 C11 O1' CONECT O11 1 C8 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C11 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT C10 3 C16 C12 C11 CONECT C16 3 C10 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C10 C13 H12 CONECT C11 4 C8 C3 C10 H11 CONECT O1' 2 C8 H1' CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H1' 1 O1' END HET DFA 28 HETNAM DFA DIPHENYLACETIC ACID FORMUL DFA C14 H12 O2 RESIDUE DFB 16 CONECT O1 2 C7 HO1 CONECT C7 4 O1 C1 HC71 HC72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C6 3 C1 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C5 C3 HC4 CONECT C3 3 C2 C4 F3 CONECT F3 1 C3 CONECT HO1 1 O1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 END HET DFB 16 HETNAM DFB 2,3-DIFLUOROBENZYL ALCOHOL FORMUL DFB C7 H6 F2 O1 RESIDUE DFC 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET DFC 34 HETNAM DFC 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE FORMUL DFC C9 H14 N3 O7 P1 RESIDUE DFE 15 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAI 4 CAA FAB FAC OAH CONECT FAB 1 CAI CONECT FAC 1 CAI CONECT OAH 2 CAI CAG CONECT CAG 4 OAH CAJ HAG1 HAG2 CONECT CAJ 4 CAG FAE FAF FAD CONECT FAE 1 CAJ CONECT FAF 1 CAJ CONECT FAD 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG1 1 CAG CONECT HAG2 1 CAG END HET DFE 15 HETNAM DFE 2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUOROETHANE FORMUL DFE C4 H5 F5 O1 RESIDUE DFG 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DFG 37 HETNAM DFG 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE FORMUL DFG C10 H14 N5 O7 P1 RESIDUE DFI 29 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA OH CM HC CONECT OH 2 CH HH CONECT CM 4 CH F1 F2 C CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HC 1 CH CONECT HH 1 OH CONECT HXT 1 OXT END HET DFI 29 HETNAM DFI 2,2-DIFLUOROSTATINE FORMUL DFI C8 H15 F2 N1 O3 RESIDUE DFJ 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 H6 CONECT C11 4 C2 P12 F13 F14 CONECT P12 4 C11 O15 O16 O17 CONECT F13 1 C11 CONECT F14 1 C11 CONECT O15 2 P12 H15 CONECT O16 2 P12 H16 CONECT O17 1 P12 CONECT C20 4 C5 C21 H201 H202 CONECT C21 3 C20 O24 N25 CONECT O24 1 C21 CONECT N25 3 C21 C26 H25 CONECT C26 4 N25 C27 C7 H26 CONECT C27 3 C26 O30 N31 CONECT O30 1 C27 CONECT N31 3 C27 C32 H31 CONECT C32 4 N31 C33 C35 H32 CONECT C33 3 C32 O34 N40 CONECT O34 1 C33 CONECT C35 4 C32 C37 H351 H352 CONECT C37 3 C35 C56 C60 CONECT N40 3 C33 H401 H402 CONECT C43 3 C46 C50 C7 CONECT C46 3 C43 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C43 C49 H50 CONECT C56 3 C37 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 C65 CONECT C59 3 C58 C60 H59 CONECT C60 3 C37 C59 H60 CONECT C65 4 C58 F66 F67 P68 CONECT F66 1 C65 CONECT F67 1 C65 CONECT P68 4 C65 O69 O70 O71 CONECT O69 1 P68 CONECT O70 2 P68 H70 CONECT O71 2 P68 H71 CONECT C7 4 C26 C43 H7C1 H7C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H15 1 O15 CONECT H16 1 O16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H70 1 O70 CONECT H71 1 O71 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET DFJ 75 HETNAM DFJ N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}ACETYL)-L-PHENY HETNAM 2 DFJ LALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMI HETNAM 3 DFJ DE FORMUL DFJ C28 H29 F4 N3 O9 P2 RESIDUE DFL 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O2 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O1 C10 H9 CONECT O1 2 C5 C9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O4 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O2 1 C7 CONECT O4 2 C13 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO4 1 O4 END HET DFL 30 HETSYN DFL 4'-HYDROXYFLAVANONE HETNAM DFL 2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE FORMUL DFL C15 H12 O3 RESIDUE DFM 57 CONECT C1 4 C11 F66 F67 P68 CONECT O6 2 P68 HO6 CONECT O7 2 P68 HO7 CONECT O9 1 P68 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 C25 N45 H22 CONECT C25 3 C22 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 H271 H272 CONECT N45 3 C22 C47 H45 CONECT C47 3 N45 C48 O49 CONECT C48 4 C47 N51 C4 H48 CONECT O49 1 C47 CONECT N51 3 C48 C67 H51 CONECT C4 4 C48 C5 H4C1 H4C2 CONECT C5 3 C4 C30 C34 CONECT C30 3 C5 C31 H30 CONECT C31 3 C30 C6 H31 CONECT C6 3 C31 C33 H6 CONECT C33 3 C6 C34 H33 CONECT C34 3 C5 C33 H34 CONECT C67 3 N51 O70 C71 CONECT O70 1 C67 CONECT C71 4 C67 H711 H712 H713 CONECT F66 1 C1 CONECT F67 1 C1 CONECT P68 4 C1 O6 O7 O9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H48 1 C48 CONECT H51 1 N51 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H31 1 C31 CONECT H6 1 C6 CONECT H33 1 C33 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET DFM 57 HETSYN DFM DIFLUOROMETHYLPHOSPHONIC ACID ANALOG HETNAM DFM N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L HETNAM 2 DFM -PHENYLALANINAMIDE FORMUL DFM C21 H24 F2 N3 O6 P1 RESIDUE DFN 50 CONECT C28 4 N22 H281 H282 H283 CONECT N22 3 C28 C48 C21 CONECT C48 3 N22 C19 H48 CONECT C21 3 N22 C24 C20 CONECT C24 3 C21 C31 H24 CONECT C31 3 C24 C29 H31 CONECT C29 3 C31 F39 C23 CONECT F39 1 C29 CONECT C20 3 C21 C23 C19 CONECT C23 3 C29 C20 H23 CONECT C19 3 C48 C20 C01 CONECT C01 3 C19 C02 C05 CONECT C02 3 C01 C03 C08 CONECT C03 3 C02 O06 N04 CONECT O06 1 C03 CONECT N04 3 C03 C05 H04 CONECT C05 3 C01 N04 O07 CONECT O07 1 C05 CONECT C08 3 C02 C09 C13 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 N15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C08 C12 H13 CONECT N15 3 C10 C26 H15 CONECT C26 4 N15 C34 H261 H262 CONECT C34 4 C26 O41 C40 H34 CONECT O41 2 C34 H41 CONECT C40 4 C34 O45 H401 H402 CONECT O45 2 C40 H45 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H48 1 C48 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H04 1 N04 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H34 1 C34 CONECT H41 1 O41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H45 1 O45 END HET DFN 50 HETNAM DFN 3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1- HETNAM 2 DFN METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE FORMUL DFN C22 H20 F1 N3 O4 RESIDUE DFO 30 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA OH1 OH2 CM CONECT OH1 2 CH HH1 CONECT OH2 2 CH HH2 CONECT CM 4 CH F1 F2 C CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HXT 1 OXT END HET DFO 30 HETNAM DFO 2,2-DIFLUORO-3-HYDROSTATINE FORMUL DFO C8 H15 F2 N1 O4 RESIDUE DFP 25 CONECT C1 4 C2 C3 O1P H1 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT C1' 4 C2' C3' O2P H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT P 4 O1P O2P O3P HP1 CONECT O1P 2 C1 P CONECT O2P 2 C1' P CONECT O3P 1 P CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HP1 1 P END HET DFP 25 HETNAM DFP DIISOPROPYL PHOSPHONATE FORMUL DFP C6 H15 O3 P1 RESIDUE DFR 26 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 O1 O4 CONECT C5 4 C4 O5 H51 H52 CONECT C6 4 C1 O6 H61 H62 CONECT C7 4 C3 H71 H72 H73 CONECT O1 2 C1 C4 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET DFR 26 HETNAM DFR 3-DEOXY-3-METHYL-D-FRUCTOSE FORMUL DFR C7 H14 O5 RESIDUE DFT 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' C1 H1' CONECT C2 3 C3 F2 C1 CONECT C4 3 C5 F4 C3 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 C5 C1 H6 CONECT F4 1 C4 CONECT C3 3 C2 C4 H3 CONECT F2 1 C2 CONECT C1 3 C1' C2 C6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT H3 1 C3 END HET DFT 36 HETNAM DFT 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE- HETNAM 2 DFT 5'MONOPHOSPHATE FORMUL DFT C12 H15 F2 O6 P1 RESIDUE DFU 23 CONECT C1 4 C2 N5 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O4 2 C4 HO4 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT N5 3 C1 C5 HN5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HN5 1 N5 END HET DFU 23 HETSYN DFU DEOXYFUCONOJIRIMYCIN HETNAM DFU (2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4,5-TRIOL FORMUL DFU C6 H13 N1 O3 RESIDUE DFV 31 CONECT C1 3 C2 C6 O3 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O2 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O1 C10 H9 CONECT O1 2 C5 C9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O4 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O2 1 C7 CONECT O3 2 C1 HO3 CONECT O4 2 C13 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DFV 31 HETSYN DFV 5-DEOXYFLAVANONE HETNAM DFV 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE FORMUL DFV C15 H12 O4 RESIDUE DFW 41 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 O6 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 C4 C1 CONECT N9 3 C4 C8 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 3 C8 O24 O3 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 1 C23 CONECT O3 2 C23 H3 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 N9 CONECT H17 1 C17 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H3 1 O3 END HET DFW 41 HETNAM DFW N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE FORMUL DFW C20 H15 N3 O3 RESIDUE DFX 18 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT F2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DFX 18 HETNAM DFX 1,2-DEOXY-2-FLUORO-XYLOPYRANOSE FORMUL DFX C5 H9 F1 O3 RESIDUE DFY 45 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 O6 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 C4 C1 CONECT N9 3 C4 C8 CAA CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 4 C8 O24 H231 H232 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 2 C23 H24 CONECT CAA 4 N9 HAA1 HAA2 HAA3 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H24 1 O24 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET DFY 45 HETNAM DFY (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC FORMUL DFY C21 H19 N3 O2 RESIDUE DFZ 43 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 N90 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N90 CONECT C5 3 C6 C4 C1 CONECT N9 3 C4 C8 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N90 3 C10 C6 H90 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 4 C8 O24 H231 H232 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 2 C23 H24 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 N9 CONECT H90 1 N90 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H24 1 O24 END HET DFZ 43 HETNAM DFZ 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE FORMUL DFZ C20 H18 N4 O1 RESIDUE DG 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DG 37 HETNAM DG 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL DG C10 H14 N5 O7 P1 RESIDUE DG2 23 CONECT C3 4 C4 O2 C7 H3 CONECT C4 4 C3 O5 H41 H42 CONECT O2 2 C3 P1 CONECT O5 2 C4 P6 CONECT O7 2 C7 H7 CONECT O8 1 C7 CONECT O9 2 P1 H9 CONECT O10 2 P1 H10 CONECT O11 1 P1 CONECT P1 4 O2 O9 O10 O11 CONECT C7 3 C3 O7 O8 CONECT P6 4 O5 O15 O14 O13 CONECT O15 1 P6 CONECT O14 2 P6 H14 CONECT O13 2 P6 H13 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 O7 CONECT H9 1 O9 CONECT H10 1 O10 CONECT H14 1 O14 CONECT H13 1 O13 END HET DG2 23 HETNAM DG2 2,3-DIPHOSPHOGLYCERIC ACID FORMUL DG2 C3 H8 O10 P2 RESIDUE DG3 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET DG3 46 HETNAM DG3 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE FORMUL DG3 C10 H16 N5 O12 P3 RESIDUE DG6 30 CONECT C1 4 O1 C2 HC11 HC12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HO1 1 O1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HO5 1 O5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET DG6 30 HETNAM DG6 2-DEOXY-GLUCITOL-6-PHOSPHATE FORMUL DG6 C6 H15 O8 P1 RESIDUE DGA 120 CONECT CA1 3 CA2 OA1 OG1 CONECT CA2 4 CA1 CA3 HA21 HA22 CONECT CA3 4 CA2 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 HA41 HA42 CONECT CA5 4 CA4 CA6 HA51 HA52 CONECT CA6 4 CA5 CA7 HA61 HA62 CONECT CA7 4 CA6 CA8 HA71 HA72 CONECT CA8 4 CA7 CA9 HA81 HA82 CONECT CA9 4 CA8 CAA HA91 HA92 CONECT CAA 4 CA9 CBA HAT1 HAT2 CONECT CBA 4 CAA CCA HAE1 HAE2 CONECT CCA 4 CBA CDA HAW1 HAW2 CONECT CDA 4 CCA CEA HAH1 HAH2 CONECT CEA 4 CDA CFA HAF1 HAF2 CONECT CFA 4 CEA CGA HAN1 HAN2 CONECT CGA 4 CFA CHA HAS1 HAS2 CONECT CHA 4 CGA CIA HAV1 HAV2 CONECT CIA 4 CHA HAG1 HAG2 HAG3 CONECT OA1 1 CA1 CONECT CB1 3 CB2 OB1 OG2 CONECT CB2 4 CB1 CB3 HB21 HB22 CONECT CB3 4 CB2 CB4 HB31 HB32 CONECT CB4 4 CB3 CB5 HB41 HB42 CONECT CB5 4 CB4 CB6 HB51 HB52 CONECT CB6 4 CB5 CB7 HB61 HB62 CONECT CB7 4 CB6 CB8 HB71 HB72 CONECT CB8 4 CB7 CB9 HB81 HB82 CONECT CB9 4 CB8 CAB HB91 HB92 CONECT CAB 4 CB9 CBB HBT1 HBT2 CONECT CBB 4 CAB CCB HBE1 HBE2 CONECT CCB 4 CBB CDB HBW1 HBW2 CONECT CDB 4 CCB CEB HBH1 HBH2 CONECT CEB 4 CDB CFB HBF1 HBF2 CONECT CFB 4 CEB CGB HBN1 HBN2 CONECT CGB 4 CFB CHB HBS1 HBS2 CONECT CHB 4 CGB CIB HBV1 HBV2 CONECT CIB 4 CHB HBG1 HBG2 HBG3 CONECT OB1 1 CB1 CONECT OG1 2 CA1 CG1 CONECT CG1 4 OG1 CG2 HG11 HG12 CONECT CG2 4 CG1 OG2 CG3 HG2 CONECT OG2 2 CB1 CG2 CONECT CG3 4 CG2 OXT HG31 HG32 CONECT OXT 2 CG3 HXT CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA81 1 CA8 CONECT HA82 1 CA8 CONECT HA91 1 CA9 CONECT HA92 1 CA9 CONECT HAT1 1 CAA CONECT HAT2 1 CAA CONECT HAE1 1 CBA CONECT HAE2 1 CBA CONECT HAW1 1 CCA CONECT HAW2 1 CCA CONECT HAH1 1 CDA CONECT HAH2 1 CDA CONECT HAF1 1 CEA CONECT HAF2 1 CEA CONECT HAN1 1 CFA CONECT HAN2 1 CFA CONECT HAS1 1 CGA CONECT HAS2 1 CGA CONECT HAV1 1 CHA CONECT HAV2 1 CHA CONECT HAG1 1 CIA CONECT HAG2 1 CIA CONECT HAG3 1 CIA CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT HB91 1 CB9 CONECT HB92 1 CB9 CONECT HBT1 1 CAB CONECT HBT2 1 CAB CONECT HBE1 1 CBB CONECT HBE2 1 CBB CONECT HBW1 1 CCB CONECT HBW2 1 CCB CONECT HBH1 1 CDB CONECT HBH2 1 CDB CONECT HBF1 1 CEB CONECT HBF2 1 CEB CONECT HBN1 1 CFB CONECT HBN2 1 CFB CONECT HBS1 1 CGB CONECT HBS2 1 CGB CONECT HBV1 1 CHB CONECT HBV2 1 CHB CONECT HBG1 1 CIB CONECT HBG2 1 CIB CONECT HBG3 1 CIB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HXT 1 OXT END HET DGA 120 HETNAM DGA DIACYL GLYCEROL FORMUL DGA C39 H76 O5 RESIDUE DGB 60 CONECT CAK 3 CAF CBA HAK CONECT CAF 3 CAK CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAL HAG CONECT CAL 3 CAG CBA HAL CONECT CBA 3 CAK CAL CAY CONECT CAY 3 CBA OAB NBC CONECT OAB 1 CAY CONECT NBC 3 CAY CAU CAT CONECT CAU 4 NBC CAS HAU1 HAU2 CONECT CAS 4 CAU CBB HAS1 HAS2 CONECT CAT 4 NBC CAR HAT1 HAT2 CONECT CAR 4 CAT CBB HAR1 HAR2 CONECT CBB 4 CAS CAR CAQ HBB CONECT CAQ 4 CBB CAO HAQ1 HAQ2 CONECT CAO 4 CAQ CAN HAO1 HAO2 CONECT CAN 4 CAO CAP HAN1 HAN2 CONECT CAP 4 CAN NAW HAP1 HAP2 CONECT NAW 3 CAP CAX HAW CONECT CAX 3 NAW OAA CAC CONECT OAA 1 CAX CONECT CAC 4 CAX CAD HAC1 HAC2 CONECT CAD 4 CAC CAZ HAD1 HAD2 CONECT CAZ 3 CAD CAJ CAM CONECT CAJ 3 CAZ CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH NAV HAI CONECT NAV 2 CAI CAM CONECT CAM 3 CAZ NAV HAM CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBB 1 CBB CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAW 1 NAW CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAM 1 CAM END HET DGB 60 HETSYN DGB FK-866 HETNAM DGB N-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-3-PYRIDIN-3-YLPROP HETNAM 2 DGB ANAMIDE FORMUL DGB C24 H31 N3 O2 RESIDUE DGC 20 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HB CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 H6A CONECT O6B 1 C6 CONECT O1 2 C1 HA CONECT H1 1 C1 CONECT H2 1 C2 CONECT HB 1 O2 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H4 1 C4 CONECT H6A 1 O6A CONECT HA 1 O1 END HET DGC 20 HETNAM DGC 4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID FORMUL DGC C6 H8 O6 RESIDUE DGD 162 CONECT C1A 3 C2A O1A O1G CONECT C2A 4 C1A C3A HA21 HA22 CONECT C3A 4 C2A C4A HA31 HA32 CONECT C4A 4 C3A C5A HA41 HA42 CONECT C5A 4 C4A C6A HA51 HA52 CONECT C6A 4 C5A C7A HA61 HA62 CONECT C7A 4 C6A C8A HA71 HA72 CONECT C8A 4 C7A C9A HA81 HA82 CONECT C9A 4 C8A CAA HA91 HA92 CONECT CAA 4 C9A CBA HAT1 HAT2 CONECT CBA 4 CAA CCA HAE1 HAE2 CONECT CCA 4 CBA CDA HAW1 HAW2 CONECT CDA 4 CCA CEA HAH1 HAH2 CONECT CEA 4 CDA CFA HAF1 HAF2 CONECT CFA 4 CEA CGA HAN1 HAN2 CONECT CGA 4 CFA CHA HAS1 HAS2 CONECT CHA 4 CGA CIA HAV1 HAV2 CONECT CIA 4 CHA HAG1 HAG2 HAG3 CONECT O1A 1 C1A CONECT C1B 3 C2B O1B O2G CONECT C2B 4 C1B C3B HB21 HB22 CONECT C3B 4 C2B C4B HB31 HB32 CONECT C4B 4 C3B C5B HB41 HB42 CONECT C5B 4 C4B C6B HB51 HB52 CONECT C6B 4 C5B C7B HB61 HB62 CONECT C7B 4 C6B C8B HB71 HB72 CONECT C8B 4 C7B C9B HB81 HB82 CONECT C9B 4 C8B CAB HB91 HB92 CONECT CAB 4 C9B CBB HBT1 HBT2 CONECT CBB 4 CAB CCB HBE1 HBE2 CONECT CCB 4 CBB CDB HBW1 HBW2 CONECT CDB 4 CCB CEB HBH1 HBH2 CONECT CEB 4 CDB CFB HBF1 HBF2 CONECT CFB 4 CEB CGB HBN1 HBN2 CONECT CGB 4 CFB CHB HBS1 HBS2 CONECT CHB 4 CGB CIB HBV1 HBV2 CONECT CIB 4 CHB HBG1 HBG2 HBG3 CONECT O1B 1 C1B CONECT O1G 2 C1A C1G CONECT C1G 4 O1G C2G HG11 HG12 CONECT C2G 4 C1G O2G C3G HG2 CONECT O2G 2 C1B C2G CONECT C3G 4 C2G O3G HG31 HG32 CONECT O3G 2 C3G C1D CONECT C1D 4 O3G C2D O6D HD1 CONECT C2D 4 C1D O2D C3D HD2 CONECT O2D 2 C2D HO2D CONECT C3D 4 C2D O3D C4D HD3 CONECT O3D 2 C3D HO3D CONECT C4D 4 C3D O4D C5D HD4 CONECT O4D 2 C4D HO4D CONECT C5D 4 C4D C6D O6D HD5 CONECT O5D 2 C6D C1E CONECT C6D 4 C5D O5D HD61 HD62 CONECT O6D 2 C1D C5D CONECT C1E 4 O5D C2E O6E HE1 CONECT C2E 4 C1E O2E C3E HE2 CONECT O2E 2 C2E HO2E CONECT C3E 4 C2E O3E C4E HE3 CONECT O3E 2 C3E HO3E CONECT C4E 4 C3E O4E C5E HE4 CONECT O4E 2 C4E HO4E CONECT C5E 4 C4E O6E C6E HE5 CONECT O6E 2 C1E C5E CONECT C6E 4 C5E O5E HE61 HE62 CONECT O5E 2 C6E HO5E CONECT HA21 1 C2A CONECT HA22 1 C2A CONECT HA31 1 C3A CONECT HA32 1 C3A CONECT HA41 1 C4A CONECT HA42 1 C4A CONECT HA51 1 C5A CONECT HA52 1 C5A CONECT HA61 1 C6A CONECT HA62 1 C6A CONECT HA71 1 C7A CONECT HA72 1 C7A CONECT HA81 1 C8A CONECT HA82 1 C8A CONECT HA91 1 C9A CONECT HA92 1 C9A CONECT HAT1 1 CAA CONECT HAT2 1 CAA CONECT HAE1 1 CBA CONECT HAE2 1 CBA CONECT HAW1 1 CCA CONECT HAW2 1 CCA CONECT HAH1 1 CDA CONECT HAH2 1 CDA CONECT HAF1 1 CEA CONECT HAF2 1 CEA CONECT HAN1 1 CFA CONECT HAN2 1 CFA CONECT HAS1 1 CGA CONECT HAS2 1 CGA CONECT HAV1 1 CHA CONECT HAV2 1 CHA CONECT HAG1 1 CIA CONECT HAG2 1 CIA CONECT HAG3 1 CIA CONECT HB21 1 C2B CONECT HB22 1 C2B CONECT HB31 1 C3B CONECT HB32 1 C3B CONECT HB41 1 C4B CONECT HB42 1 C4B CONECT HB51 1 C5B CONECT HB52 1 C5B CONECT HB61 1 C6B CONECT HB62 1 C6B CONECT HB71 1 C7B CONECT HB72 1 C7B CONECT HB81 1 C8B CONECT HB82 1 C8B CONECT HB91 1 C9B CONECT HB92 1 C9B CONECT HBT1 1 CAB CONECT HBT2 1 CAB CONECT HBE1 1 CBB CONECT HBE2 1 CBB CONECT HBW1 1 CCB CONECT HBW2 1 CCB CONECT HBH1 1 CDB CONECT HBH2 1 CDB CONECT HBF1 1 CEB CONECT HBF2 1 CEB CONECT HBN1 1 CFB CONECT HBN2 1 CFB CONECT HBS1 1 CGB CONECT HBS2 1 CGB CONECT HBV1 1 CHB CONECT HBV2 1 CHB CONECT HBG1 1 CIB CONECT HBG2 1 CIB CONECT HBG3 1 CIB CONECT HG11 1 C1G CONECT HG12 1 C1G CONECT HG2 1 C2G CONECT HG31 1 C3G CONECT HG32 1 C3G CONECT HD1 1 C1D CONECT HD2 1 C2D CONECT HO2D 1 O2D CONECT HD3 1 C3D CONECT HO3D 1 O3D CONECT HD4 1 C4D CONECT HO4D 1 O4D CONECT HD5 1 C5D CONECT HD61 1 C6D CONECT HD62 1 C6D CONECT HE1 1 C1E CONECT HE2 1 C2E CONECT HO2E 1 O2E CONECT HE3 1 C3E CONECT HO3E 1 O3E CONECT HE4 1 C4E CONECT HO4E 1 O4E CONECT HE5 1 C5E CONECT HE61 1 C6E CONECT HE62 1 C6E CONECT HO5E 1 O5E END HET DGD 162 HETNAM DGD DIGALACTOSYL DIACYL GLYCEROL (DGDG) FORMUL DGD C51 H96 O15 RESIDUE DGG 125 CONECT C16 4 C15 H161 H162 H163 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 HC91 HC92 CONECT C8 4 C9 C7 HC81 HC82 CONECT C7 4 C8 C6 HC71 HC72 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 C4 HC51 HC52 CONECT C4 4 C5 C3 HC41 HC42 CONECT C3 4 C4 C2 HC31 HC32 CONECT C2 4 C3 C1 HC21 HC22 CONECT C1 3 C2 O1 O17 CONECT O1 1 C1 CONECT O17 2 C1 C17 CONECT C17 4 O17 C19 H171 H172 CONECT C19 4 C17 O19 C18 H191 CONECT O19 2 C19 C21 CONECT C21 3 O19 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C39 H291 CONECT C30 4 C29 C39 C31 H301 CONECT C39 4 C29 C30 H391 H392 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT C18 4 C19 OP2 H181 H182 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 2 P HOP1 CONECT OP2 2 C18 P CONECT OP3 1 P CONECT OP4 2 P C40 CONECT C40 4 OP4 C41 H401 H402 CONECT C41 4 C40 O42 C43 H411 CONECT O42 2 C41 H421 CONECT C43 4 C41 O44 H431 H432 CONECT O44 2 C43 H441 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HOP1 1 OP1 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H421 1 O42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 O44 END HET DGG 125 HETNAM DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCT HETNAM 2 DGG ANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL FORMUL DGG C39 H75 O10 P1 RESIDUE DGH 21 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C C1 HB CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C4 HD CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HE CONECT C5 3 C4 C6 HF CONECT C6 3 C1 C5 HC CONECT OXT 2 C HG CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA 1 C2 CONECT HD 1 C3 CONECT HE 1 O4 CONECT HF 1 C5 CONECT HC 1 C6 CONECT HG 1 OXT END HET DGH 21 HETNAM DGH (2R)-AMINO(4-HYDROXYPHENYL)ACETIC ACID FORMUL DGH C8 H9 N1 O3 RESIDUE DGI 42 CONECT O1B 1 PB CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET DGI 42 HETNAM DGI 2'-DEOXYGUANOSINE-5'-DIPHOSPHATE FORMUL DGI C10 H15 N5 O10 P2 RESIDUE DGL 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET DGL 19 HETNAM DGL D-GLUTAMIC ACID FORMUL DGL C5 H9 N1 O4 RESIDUE DGM 22 CONECT C1 3 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET DGM 22 HETNAM DGM D-GLUCOPYRANOSYLIUM FORMUL DGM C6 H11 O5 1+ RESIDUE DGN 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 END HET DGN 20 HETNAM DGN D-GLUTAMINE FORMUL DGN C5 H10 N2 O3 RESIDUE DGP 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET DGP 37 HETNAM DGP 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL DGP C10 H14 N5 O7 P1 RESIDUE DGS 25 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O3 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 S CONECT O3 2 C3 C6 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O7 2 S HO7 CONECT O8 1 S CONECT O9 1 S CONECT S 4 O2 O7 O8 O9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO7 1 O7 END HET DGS 25 HETNAM DGS 3,6-ANHYDRO-D-GALACTOSE-2-SULFATE FORMUL DGS C6 H10 O8 S1 RESIDUE DGT 47 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET DGT 47 HETNAM DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE FORMUL DGT C10 H16 N5 O13 P3 RESIDUE DGX 119 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C1X CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 O14 C15 CONECT O14 2 C14 HO14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 C22 CONECT C21 4 C20 O21 H211 H212 CONECT O21 2 C21 C23 CONECT C22 3 C20 C23 H22 CONECT C23 3 O21 C22 O23 CONECT O23 1 C23 CONECT C1X 4 O3 C2X O5X H1X CONECT C2X 4 C1X C3X H2X1 H2X2 CONECT C3X 4 C2X O3X C4X H3X CONECT O3X 2 C3X HOX3 CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C4X C1Y CONECT C5X 4 C4X O5X C6X H5X CONECT O5X 2 C1X C5X CONECT C6X 4 C5X H6X1 H6X2 H6X3 CONECT C1Y 4 O4X C2Y O5Y H1Y CONECT C2Y 4 C1Y C3Y H2Y1 H2Y2 CONECT C3Y 4 C2Y O3Y C4Y H3Y CONECT O3Y 2 C3Y HOY3 CONECT C4Y 4 C3Y O4Y C5Y H4Y CONECT O4Y 2 C4Y C1Z CONECT C5Y 4 C4Y O5Y C6Y H5Y CONECT O5Y 2 C1Y C5Y CONECT C6Y 4 C5Y H6Y1 H6Y2 H6Y3 CONECT C1Z 4 O4Y C2Z O5Z H1Z CONECT C2Z 4 C1Z C3Z H2Z1 H2Z2 CONECT C3Z 4 C2Z O3Z C4Z H3Z CONECT O3Z 2 C3Z HOZ3 CONECT C4Z 4 C3Z O4Z C5Z H4Z CONECT O4Z 2 C4Z HOZ4 CONECT C5Z 4 C4Z O5Z C6Z H5Z CONECT O5Z 2 C1Z C5Z CONECT C6Z 4 C5Z H6Z1 H6Z2 H6Z3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H1X 1 C1X CONECT H2X1 1 C2X CONECT H2X2 1 C2X CONECT H3X 1 C3X CONECT HOX3 1 O3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X1 1 C6X CONECT H6X2 1 C6X CONECT H6X3 1 C6X CONECT H1Y 1 C1Y CONECT H2Y1 1 C2Y CONECT H2Y2 1 C2Y CONECT H3Y 1 C3Y CONECT HOY3 1 O3Y CONECT H4Y 1 C4Y CONECT H5Y 1 C5Y CONECT H6Y1 1 C6Y CONECT H6Y2 1 C6Y CONECT H6Y3 1 C6Y CONECT H1Z 1 C1Z CONECT H2Z1 1 C2Z CONECT H2Z2 1 C2Z CONECT H3Z 1 C3Z CONECT HOZ3 1 O3Z CONECT H4Z 1 C4Z CONECT HOZ4 1 O4Z CONECT H5Z 1 C5Z CONECT H6Z1 1 C6Z CONECT H6Z2 1 C6Z CONECT H6Z3 1 C6Z END HET DGX 119 HETNAM DGX DIGOXIN FORMUL DGX C41 H64 O14 RESIDUE DGY 13 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 H3 CONECT C3 4 C2 O4 H3C1 H3C2 CONECT O4 2 C3 H4 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 O4 END HET DGY 13 HETNAM DGY (2R)-2,3-DIHYDROXYPROPANOIC ACID FORMUL DGY C3 H6 O4 RESIDUE DH1 47 CONECT C16 4 O1 H161 H162 H163 CONECT O1 2 C16 C2' CONECT C2' 3 O1 C3' C1' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C52 CONECT C52 4 O5' C1 H521 H522 CONECT C1 4 C52 C3 H11 H12 CONECT C3 4 C1 C7 H31 H32 CONECT C7 4 C3 C8 H71 H72 CONECT C8 3 C7 O9 O10 CONECT O9 2 C8 HO9 CONECT O10 1 C8 CONECT C6' 3 C5' C1' H6' CONECT C1' 3 C2' C6' C51 CONECT C51 4 C1' C5 H511 H512 CONECT C5 3 C51 C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N4 CONECT N4 3 C4 HN41 HN42 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H521 1 C52 CONECT H522 1 C52 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO9 1 O9 CONECT H6' 1 C6' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DH1 47 HETNAM DH1 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PY HETNAM 2 DH1 RIMIDINE FORMUL DH1 C17 H22 N4 O4 RESIDUE DH2 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 HB CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 4 C9 C11 O27 HD CONECT C11 4 C10 C14 O12 H11 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 O23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O23 2 C18 H23 CONECT O24 2 C17 H24 CONECT O27 2 C10 H27 CONECT O29 2 C6 HC CONECT O30 2 C2 HA CONECT H1 1 C1 CONECT HB 1 C5 CONECT HD 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H23 1 O23 CONECT H24 1 O24 CONECT H27 1 O27 CONECT HC 1 O29 CONECT HA 1 O30 END HET DH2 34 HETSYN DH2 (2S,3S)-TRANS-DIHYDROQUERCETIN HETNAM DH2 (2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DI HETNAM 2 DH2 HYDRO-4H-CHROMEN-4-ONE FORMUL DH2 C15 H12 O7 RESIDUE DH3 49 CONECT N4 3 C4 HN41 HN42 CONECT C4 3 N4 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C51 CONECT C51 4 C5 C1' H511 H512 CONECT C1' 3 C51 C6' C2' CONECT C6' 3 C1' C52 H6' CONECT C52 3 C6' C53 C4' CONECT C53 2 C52 C54 CONECT C54 2 C53 C1 CONECT C1 4 C54 C3 H11 H12 CONECT C3 4 C1 C7 H31 H32 CONECT C7 4 C3 C8 H71 H72 CONECT C8 3 C7 O10 O9 CONECT O10 1 C8 CONECT O9 2 C8 HO9 CONECT C4' 3 C52 O5 C3' CONECT O5 2 C4' C5' CONECT C5' 4 O5 H5'1 H5'2 H5'3 CONECT C3' 3 C4' O4 C2' CONECT O4 2 C3' C4B CONECT C4B 4 O4 H4'1 H4'2 H4'3 CONECT C2' 3 C1' C3' H2' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H6 1 C6 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H6' 1 C6' CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO9 1 O9 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H4'1 1 C4B CONECT H4'2 1 C4B CONECT H4'3 1 C4B CONECT H2' 1 C2' END HET DH3 49 HETNAM DH3 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNY HETNAM 2 DH3 L)]BENZYL PYRIMIDINE FORMUL DH3 C19 H22 N4 O4 RESIDUE DH9 91 CONECT C22 4 C21 H221 H222 H223 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C2' H171 H172 CONECT C2' 4 C17 C1' C3' H2' CONECT C1' 3 C2' O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' O4' C6' H5' CONECT O4' 2 C5' C23 CONECT C23 3 O4' O5' C24 CONECT O5' 1 C23 CONECT C24 4 C23 C26 N1' H24 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT N1' 3 C24 C25 HN1' CONECT C25 3 N1' O6' H25 CONECT O6' 1 C25 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' C10 H9'1 H9'2 CONECT C10 4 C9' C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5' 1 C5' CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN1' 1 N1' CONECT H25 1 C25 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET DH9 91 HETNAM DH9 (2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXY HETNAM 2 DH9 HEXADECANOIC ACID FORMUL DH9 C29 H55 N1 O6 RESIDUE DHA 11 CONECT N 3 CA H H2 CONECT CA 3 N CB C CONECT CB 3 CA HB1 HB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT END HET DHA 11 HETSYN DHA 2,3-DIDEHYDROALANINE HETNAM DHA 2-AMINO-ACRYLIC ACID FORMUL DHA C3 H5 N1 O2 RESIDUE DHB 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET DHB 17 HETNAM DHB 3,4-DIHYDROXYBENZOIC ACID FORMUL DHB C7 H6 O4 RESIDUE DHC 21 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C1' HC3 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O4' 2 C4' H4' CONECT O3' 2 C3' H3' CONECT O2 2 C1 HO2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H4' 1 O4' CONECT H3' 1 O3' CONECT HO2 1 O2 END HET DHC 21 HETSYN DHC 3,4-DIHYDROXYCINNAMIC ACID HETNAM DHC CAFFEIC ACID FORMUL DHC C9 H8 O4 RESIDUE DHD 15 CONECT C1 3 C2 O11 O12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 O51 O52 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT O51 2 C5 HO5 CONECT O52 1 C5 CONECT O4 1 C4 CONECT O2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O12 CONECT HO5 1 O51 END HET DHD 15 HETNAM DHD 2,4-DIOXO-PENTANEDIOIC ACID FORMUL DHD C5 H4 O6 RESIDUE DHE 81 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B OMB C3B CONECT OMB 1 C2B CONECT C3B 4 C2B CGB CAB C4B CONECT CGB 4 C3B HGB1 HGB2 HGB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 3 CAB O1B O2B CONECT O1B 1 CBB CONECT O2B 2 CBB H2B CONECT C4B 3 CHC NB C3B CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C OMC C3C CONECT OMC 1 C2C CONECT C3C 4 C2C CGC CAC C4C CONECT CGC 4 C3C HGC1 HGC2 HGC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 3 CAC O1C O2C CONECT O1C 1 CBC CONECT O2C 2 CBC H2C CONECT C4C 3 CHD NC C3C CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HGB1 1 CGB CONECT HGB2 1 CGB CONECT HGB3 1 CGB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT H2B 1 O2B CONECT HGC1 1 CGC CONECT HGC2 1 CGC CONECT HGC3 1 CGC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT H2C 1 O2C CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET DHE 81 HETNAM DHE HEME D FORMUL DHE C34 H32 Fe1 N4 O10 RESIDUE DHF 53 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C9 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET DHF 53 HETNAM DHF DIHYDROFOLIC ACID FORMUL DHF C19 H21 N7 O6 RESIDUE DHG 70 CONECT C1 3 C2 O1 N CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT O1 1 C1 CONECT N 3 C1 CH2 HN CONECT CH1 4 CH2 O3P HH11 HH12 CONECT CH2 4 N CH1 CH3 HH2 CONECT CH3 4 CH2 CH4 HH31 HH32 CONECT CH4 4 CH3 CH5 HH41 HH42 CONECT CH5 4 CH4 CH6 HH51 HH52 CONECT CH6 4 CH5 HH61 HH62 HH63 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 CH1 P CONECT P 4 O1P O2P O3P OG1 CONECT OG1 2 P CG1 CONECT CG1 4 OG1 CG2 HG11 HG12 CONECT CG2 4 CG1 OG2 HG21 HG22 CONECT OG2 2 CG2 HOG2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN 1 N CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH2 1 CH2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH41 1 CH4 CONECT HH42 1 CH4 CONECT HH51 1 CH5 CONECT HH52 1 CH5 CONECT HH61 1 CH6 CONECT HH62 1 CH6 CONECT HH63 1 CH6 CONECT HOP2 1 O2P CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HOG2 1 OG2 END HET DHG 70 HETNAM DHG PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ES HETNAM 2 DHG TER FORMUL DHG C20 H42 N1 O6 P1 RESIDUE DHH 27 CONECT NP1 3 C02 HP11 HP12 CONECT C02 4 NP1 C03 C06 H02 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H04 CONECT O05 1 C03 CONECT C06 4 C02 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 O1 O2 H10 CONECT O1 2 C10 HO1 CONECT O2 2 C10 HO2 CONECT HP11 1 NP1 CONECT HP12 1 NP1 CONECT H02 1 C02 CONECT H04 1 O04 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET DHH 27 HETNAM DHH (S)-2-AMINO-7,7-DIHYDROXYHEPTANOIC ACID FORMUL DHH C7 H15 N1 O4 RESIDUE DHI 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HXT 1 OXT END HET DHI 21 HETNAM DHI D-HISTIDINE FORMUL DHI C6 H10 N3 O2 1+ RESIDUE DHJ 26 CONECT O2 1 C3 CONECT C3 3 O2 O4 C1 CONECT O4 2 C3 HO4 CONECT C1 4 C3 C7 H2 H1 CONECT C7 4 C1 P1 H3 H7 CONECT P1 4 C7 O6 O7 C6 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT C6 4 P1 C5 H61 H62 CONECT C5 3 C6 O5 C4 CONECT O5 1 C5 CONECT C4 4 C5 C2 H41 H42 CONECT C2 3 C4 O1 O3 CONECT O1 1 C2 CONECT O3 2 C2 HO3 CONECT HO4 1 O4 CONECT H2 1 C1 CONECT H3 1 C7 CONECT HO7 1 O7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H7 1 C7 END HET DHJ 26 HETSYN DHJ 4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID HETNAM DHJ 4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC AC HETNAM 2 DHJ ID FORMUL DHJ C7 H11 O7 P1 RESIDUE DHK 22 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 C6 O5 H5 CONECT C1 4 C2 C6 C H1 CONECT C6 4 C5 C1 H6C1 H6C2 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HC CONECT O5 2 C5 HB CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HC 1 O2 CONECT HB 1 O5 END HET DHK 22 HETNAM DHK 3-DEHYDROSHIKIMATE FORMUL DHK C7 H10 O5 RESIDUE DHL 11 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA2 HA3 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HS CONECT HN1 1 N CONECT HN2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HS 1 SG END HET DHL 11 HETSYN DHL 2,3-DESHYDROLANTHIONINE HETNAM DHL 2-AMINO-ETHANETHIOL FORMUL DHL C2 H7 N1 S1 RESIDUE DHM 31 CONECT C7 3 C6 H72 H71 CONECT C6 3 C7 C5 H61 CONECT C5 4 C6 C4 C10 H5 CONECT C4 4 C5 C3 H42 H41 CONECT C3 4 C4 C2 H32 H31 CONECT C2 4 C3 C1 H22 H21 CONECT C1 4 C2 C8 C9 O1 CONECT C8 4 C1 H83 H82 H81 CONECT C9 4 C1 H93 H92 H91 CONECT C10 4 C5 H103 H102 H101 CONECT O1 2 C1 H1 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H61 1 C6 CONECT H5 1 C5 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H93 1 C9 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H103 1 C10 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H1 1 O1 END HET DHM 31 HETNAM DHM 2,6-DIMETHYL-7-OCTEN-2-OL FORMUL DHM C10 H20 O1 RESIDUE DHN 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG OG HD1 HD2 CONECT OG 2 CD HOG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HOG 1 OG CONECT HXT 1 OXT END HET DHN 20 HETNAM DHN 5-HYDROXY NORVALINE FORMUL DHN C5 H11 N1 O3 RESIDUE DHO 68 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 HC7 H7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT O25 1 C24 CONECT C24 3 C23 O25 O26 CONECT O26 2 C24 H26 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HC7 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 O26 END HET DHO 68 HETNAM DHO DEOXYCHOLIC ACID FORMUL DHO C24 H40 O4 RESIDUE DHP 41 CONECT N1 3 C2 C3 HN1 CONECT C1 3 O3 C2 C4 CONECT O3 2 C1 HO3 CONECT C2 3 N1 C1 O2 CONECT O2 1 C2 CONECT C3 3 N1 O1 C4 CONECT O1 1 C3 CONECT C4 3 C1 C3 C5 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DHP 41 HETNAM DHP 3-DECYL-2,5-DIOXO-4-HYDROXY-3-PYRROLINE FORMUL DHP C14 H23 N1 O3 RESIDUE DHQ 23 CONECT C1 3 O N2 C8A CONECT O 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C4A H41 H42 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT C9 4 C5 H91 H92 H93 CONECT HN2 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET DHQ 23 HETNAM DHQ 3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE FORMUL DHQ C10 H11 N1 O1 RESIDUE DHR 18 CONECT N2 1 C2 CONECT C2 2 N2 C1 CONECT C3 3 C4 C8 C1 CONECT C4 3 C3 C5 H4 CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O6 CONECT O6 2 C6 H6 CONECT C1 4 C2 C3 O1 H1 CONECT O1 2 C1 HO1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H6 1 O6 CONECT H1 1 C1 CONECT HO1 1 O1 END HET DHR 18 HETNAM DHR (2S)-HYDROXY(4-HYDROXYPHENYL)ETHANENITRILE FORMUL DHR C8 H7 N1 O2 RESIDUE DHS 22 CONECT N 3 C3 HN1 HN2 CONECT C1 3 C6 C7 C2 CONECT C3 4 N C4 C2 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT C2 3 C1 C3 H2 CONECT O2 2 C4 HO2 CONECT O3 2 C5 HO3 CONECT O4 1 C7 CONECT O5 1 C7 CONECT HN1 1 N CONECT HN2 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET DHS 22 HETNAM DHS 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE FORMUL DHS C7 H10 N1 O4 1- RESIDUE DHT 51 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET DHT 51 HETNAM DHT DIHYDROTESTOSTERONE FORMUL DHT C19 H30 O2 RESIDUE DHU 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET DHU 36 HETNAM DHU 5,6-DIHYDROURIDINE-5'-PHOSPHATE FORMUL DHU C9 H15 N2 O9 P1 RESIDUE DHY 20 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O1 O2 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DHY 20 HETNAM DHY 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID FORMUL DHY C8 H8 O4 RESIDUE DHZ 30 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5 CONECT HN3 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5 1 O5' END HET DHZ 30 HETNAM DHZ 3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLEOSIDE FORMUL DHZ C9 H14 N2 O5 RESIDUE DI 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 C2 END HET DI 35 HETNAM DI 2'-DEOXYINOSINE-5'-MONOPHOSPHATE FORMUL DI C10 H13 N4 O7 P1 RESIDUE DI2 64 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT C6 4 C7 C8 N2 H6 CONECT C7 3 C6 N O2 CONECT C8 4 C6 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N2 H101 H102 CONECT C11 3 C13 N2 O3 CONECT C12 4 C13 C20 H121 H122 CONECT C13 4 C11 C12 N3 H13 CONECT C14 3 C15 N3 O4 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C12 C19 C21 CONECT C21 3 C16 C20 H21 CONECT N 3 C C7 HN CONECT N1 3 C5 HN11 HN12 CONECT N2 3 C6 C10 C11 CONECT N3 3 C13 C14 HN3 CONECT O 2 B1 HO CONECT O1 2 B1 HO1 CONECT O2 1 C7 CONECT O3 1 C11 CONECT O4 1 C14 CONECT H 1 C CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT HN 1 N CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN3 1 N3 CONECT HO 1 O CONECT HO1 1 O1 END HET DI2 64 HETNAM DI2 AC-(D)PHE-PRO-BOROLYS-OH FORMUL DI2 C21 H33 B1 N4 O5 RESIDUE DI3 67 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 H21 H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 N1 N2 CONECT C7 4 C8 C9 N3 H7 CONECT C8 3 C7 N O2 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N3 H111 H112 CONECT C12 3 C14 N3 O3 CONECT C13 4 C14 C21 H131 H132 CONECT C14 4 C12 C13 N4 H14 CONECT C15 3 C16 N4 O4 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 C22 CONECT C22 3 C17 C21 H22 CONECT N 3 C C8 HN CONECT N1 2 C6 HN1 CONECT N2 3 C6 HN21 HN22 CONECT N3 3 C7 C11 C12 CONECT N4 3 C14 C15 HN4 CONECT O 2 B1 HO CONECT O1 2 B1 HO1 CONECT O2 1 C8 CONECT O3 1 C12 CONECT O4 1 C15 CONECT H 1 C CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HN 1 N CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT HO 1 O CONECT HO1 1 O1 END HET DI3 67 HETNAM DI3 AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH FORMUL DI3 C22 H34 B1 N5 O5 RESIDUE DI4 67 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 H21 H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT C7 4 C8 C9 N2 H7 CONECT C8 3 C7 N O2 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N2 H111 H112 CONECT C12 3 C14 N2 O3 CONECT C13 4 C14 C21 H131 H132 CONECT C14 4 C12 C13 N3 H14 CONECT C15 3 C16 N3 O4 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 C22 CONECT C22 3 C17 C21 H22 CONECT N 3 C C8 HN CONECT N1 3 C6 HN11 HN12 CONECT N2 3 C7 C11 C12 CONECT N3 3 C14 C15 HN3 CONECT O 2 B1 HO CONECT O1 2 B1 HO1 CONECT O2 1 C8 CONECT O3 1 C12 CONECT O4 1 C15 CONECT H 1 C CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HN 1 N CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN3 1 N3 CONECT HO 1 O CONECT HO1 1 O1 END HET DI4 67 HETNAM DI4 AC-(D)PHE-PRO-BOROHOMOLYS-OH FORMUL DI4 C22 H35 B1 N4 O5 RESIDUE DI5 61 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N1 H41 H42 CONECT C6 3 C5 N O2 CONECT C5 4 C6 C7 N2 H5 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N2 H91 H92 CONECT C10 3 C12 N2 O3 CONECT C11 4 C12 C19 H111 H112 CONECT C12 4 C10 C11 N3 H12 CONECT C13 3 C14 N3 O4 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C16 C20 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C11 C18 C20 CONECT C20 3 C15 C19 H20 CONECT N 3 C C6 HN CONECT N1 3 C4 HN11 HN12 CONECT N2 3 C5 C9 C10 CONECT N3 3 C12 C13 HN3 CONECT O 2 B1 HO CONECT O1 2 B1 HO1 CONECT O2 1 C6 CONECT O3 1 C10 CONECT O4 1 C13 CONECT H 1 C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN 1 N CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN3 1 N3 CONECT HO 1 O CONECT HO1 1 O1 END HET DI5 61 HETNAM DI5 AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH FORMUL DI5 C20 H31 B1 N4 O5 RESIDUE DI6 20 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 N4 C6 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 O5 CONECT O5 1 C5 CONECT C6 4 C3 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 O9 O10 CONECT O9 1 C8 CONECT O10 2 C8 HO10 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO10 1 O10 END HET DI6 20 HETNAM DI6 3-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]PROPANOIC ACID FORMUL DI6 C6 H8 N2 O4 RESIDUE DI9 35 CONECT CAB 4 CAJ CAC HAB1 HAB2 CONECT CAJ 4 CAB CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAC HAL1 HAL2 CONECT CAC 4 CAB CAL OAD HAC CONECT OAD 2 CAC PAE CONECT PAE 4 OAD NAM OAA OAF CONECT NAM 3 PAE HAM1 HAM2 CONECT OAA 1 PAE CONECT OAF 2 PAE CAG CONECT CAG 4 OAF CAH CAN HAG CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAO HAI1 HAI2 CONECT CAO 4 CAI CAN HAO1 HAO2 CONECT CAN 4 CAG CAO HAN1 HAN2 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC 1 CAC CONECT HAM1 1 NAM CONECT HAM2 1 NAM CONECT HAG 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN END HET DI9 35 HETNAM DI9 DICYCLOPENTYL PHOSPHORAMIDATE FORMUL DI9 C10 H20 N1 O3 P1 RESIDUE DIA 30 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 N8 HC81 HC82 CONECT N8 3 C8 HN81 HN82 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET DIA 30 HETSYN DIA 1,8-DIAMINOOCTANE; OCTAMETHYLENEDIAMINE; 1,8-OCTANEDIAM HETSYN 2 DIA INE HETNAM DIA OCTANE 1,8-DIAMINE FORMUL DIA C8 H20 N2 RESIDUE DIB 21 CONECT N 3 CA H HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB ND HG1 HG2 CONECT ND 3 CG CE1 CE2 CONECT CE1 4 ND HE11 HE12 HE13 CONECT CE2 4 ND HE21 HE22 HE23 CONECT H 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 END HET DIB 21 HETNAM DIB 3-AMINO-(DIMETHYLPROPYLAMINE) FORMUL DIB C5 H14 N2 RESIDUE DIC 17 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O7 O1 CONECT O7 1 C7 CONECT C8 3 C3 C9 CL1 CONECT C9 3 C8 O1 CL2 CONECT O1 2 C7 C9 CONECT CL1 1 C8 CONECT CL2 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 END HET DIC 17 HETNAM DIC 3,4-DICHLOROISOCOUMARIN FORMUL DIC C9 H4 Cl2 O2 RESIDUE DID 52 CONECT C4 3 C5 C3 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C9 3 C4 N1 N2 CONECT N1 3 C9 HN11 HN12 CONECT N2 2 C9 HN2 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C10 H81 H82 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C8' H111 H112 CONECT C8' 4 C11 C7' H8'1 H8'2 CONECT C7' 4 C8' O1' H7'1 H7'2 CONECT O1' 2 C7' C1' CONECT C1' 3 O1' C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' C9' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT C9' 3 C4' N1' N2' CONECT N1' 3 C9' H1'1 H1'2 CONECT N2' 2 C9' H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1 1 N2' END HET DID 52 HETNAM DID 4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE FORMUL DID C20 H26 N4 O2 RESIDUE DIF 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 CL4 C5 CONECT CL4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C3 C8 HN1 CONECT C7 3 C8 C12 C13 CONECT C8 3 N1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C7 C14 H131 H132 CONECT C14 3 C13 O1 O2 CONECT O1 2 C14 HO1 CONECT O2 1 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO1 1 O1 END HET DIF 30 HETSYN DIF DICLOFENAC HETNAM DIF 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID FORMUL DIF C14 H11 Cl2 N1 O2 RESIDUE DIG 24 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 N5 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N5 3 C2 C5 HN5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN5 1 N5 END HET DIG 24 HETNAM DIG 2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL FORMUL DIG C6 H13 N1 O4 RESIDUE DIH 38 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 4 C4' N1' H6'1 H6'2 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C6' C2' C10 H1' CONECT C10 4 N1' C9 H101 H102 CONECT C9 3 C10 C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 H7 CONECT C5 4 N7 C6 C4 H5 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 4 C9 C5 N3 H4 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 N1' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8 1 C8 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 END HET DIH 38 HETSYN DIH 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-H, HETSYN 2 DIH (3R,4R)-N-[9-DEAZAHYPOXANTHIN-9-YL)METHYL]-4-HYDROXYME HETSYN 3 DIH THYL-PYRROLIDIN-3-OL HETNAM DIH 3-HYDROXY-4-HYDROXYMETHYL-1-(4-OXO-4,4A,5,7A-TETRAHYDRO HETNAM 2 DIH -3H-PYRROLO[3,2-D]PYRIMIDIN-7-YLMETHYL)-PYRROLIDINIUM FORMUL DIH C12 H19 N4 O3 1+ RESIDUE DII 28 CONECT P1 4 O1 O2 O3 C7 CONECT O1 1 P1 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 C3 H1 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT O3 2 P1 C4 CONECT C4 4 O3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 P1 H71 H72 H73 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET DII 28 HETNAM DII METHYLPHOSPHONIC ACID DIISOPROPYL ESTER FORMUL DII C7 H17 O3 P1 RESIDUE DIL 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET DIL 22 HETNAM DIL D-ISOLEUCINE FORMUL DIL C6 H13 N1 O2 RESIDUE DIM 46 CONECT O1 1 C1 CONECT C1 3 O1 N1 H1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 N2 C4 CONECT N2 2 C2 C3 CONECT C3 3 N2 N3 C6 CONECT N3 3 C3 C4 C5 CONECT C4 3 C2 N3 H4 CONECT C5 4 N3 H51 H52 H53 CONECT C6 3 C3 O2 N4 CONECT O2 1 C6 CONECT N4 3 C6 C7 HN4 CONECT C7 3 N4 N5 C9 CONECT N5 2 C7 C8 CONECT C8 3 N5 N6 C11 CONECT N6 3 C8 C9 C10 CONECT C9 3 C7 N6 H9 CONECT C10 4 N6 H101 H102 H103 CONECT C11 3 C8 O3 N7 CONECT O3 1 C11 CONECT N7 3 C11 C12 HN7 CONECT C12 4 N7 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 N9 N8 CONECT N9 3 C14 HN91 HN92 CONECT N8 3 C14 HN81 HN82 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN7 1 N7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET DIM 46 HETNAM DIM DIIMIDAZOLE LEXITROPSIN FORMUL DIM C14 H20 N9 O3 1+ RESIDUE DIN 20 CONECT C1 3 C2 C8 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 H5 CONECT C6 3 O1 C9 C10 CONECT C7 3 C8 C9 H7 CONECT C8 3 C1 C7 H8 CONECT O1 2 C6 HO1 CONECT O2 2 C3 HO2 CONECT C9 3 C6 C7 H9 CONECT C10 3 C1 C5 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H9 1 C9 END HET DIN 20 HETNAM DIN 1,6-DIHYDROXY NAPHTHALENE FORMUL DIN C10 H8 O2 RESIDUE DIO 14 CONECT C1 4 C1' O1 H11 H12 CONECT C2 4 C2' O1 H21 H22 CONECT C1' 4 C1 O1' H1'1 H1'2 CONECT C2' 4 C2 O1' H2'1 H2'2 CONECT O1 2 C1 C2 CONECT O1' 2 C1' C2' CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET DIO 14 HETNAM DIO 1,4-DIETHYLENE DIOXIDE FORMUL DIO C4 H8 O2 RESIDUE DIP 34 CONECT N 3 C1 C1' HN CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C1' 4 N C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT HN 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET DIP 34 HETNAM DIP DIPENTYLAMINE FORMUL DIP C10 H23 N1 RESIDUE DIQ 33 CONECT N1 3 CM C2 C8 CONECT CM 4 N1 HM1 HM2 HM3 CONECT C2 4 N1 C C3 H2 CONECT C 3 C2 O OXT CONECT O 1 C CONECT C3 4 C2 C3A H31 H32 CONECT C3A 4 C3 C4 C7A H3A CONECT C4 4 C3A C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C7A H71 H72 CONECT C7A 4 C3A C7 C8 H7A CONECT C8 4 N1 C7A H81 H82 CONECT OXT 2 C HXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H3A 1 C3A CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H7A 1 C7A CONECT H81 1 C8 CONECT H82 1 C8 CONECT HXT 1 OXT END HET DIQ 33 HETNAM DIQ 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID FORMUL DIQ C11 H19 N1 O2 RESIDUE DIR 21 CONECT CA 4 CB N C HA CONECT CB 4 CA NG HB2 HB3 CONECT N 3 CA H H2 CONECT C 3 CA OXT O CONECT NG 3 CB CD HG CONECT CD 3 NG NH1 NH2 CONECT OXT 2 C HXT CONECT O 1 C CONECT NH1 2 CD OH1 CONECT NH2 3 CD HH21 HH22 CONECT OH1 2 NH1 HH1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H 1 N CONECT H2 1 N CONECT HG 1 NG CONECT HXT 1 OXT CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HH1 1 OH1 END HET DIR 21 HETSYN DIR DINOR-N(OMEGA)-HYDROXY-L-ARGININE HETNAM DIR 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE FORMUL DIR C4 H10 N4 O3 RESIDUE DIS 3 CONECT O 2 H1 H2 CONECT H1 1 O CONECT H2 1 O END HET DIS 3 HETNAM DIS DISORDERED SOLVENT FORMUL DIS H2 O1 RESIDUE DIT 104 CONECT C1 3 N2 C17 H1 CONECT N2 3 C1 C3 C19 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C13 H6 CONECT N7 3 C13 C14 HN7 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C11 CONECT O10 2 C10 C18 CONECT C11 3 C10 C15 H11 CONECT C12 3 C4 C5 C17 CONECT C13 3 C6 N7 C16 CONECT C14 3 N7 C8 C15 CONECT C15 3 C11 C14 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C1 C12 C16 CONECT C18 4 O10 H181 H182 H183 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 COX H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 N21 C25 H261 H262 CONECT C1X 3 N2X CHX H1X CONECT N2X 3 C1X C3X CJX CONECT C3X 3 N2X C4X H3X CONECT C4X 3 C3X CCX H4X CONECT C5X 3 C6X CCX H5X CONECT C6X 3 C5X CDX H6X CONECT N7X 3 CDX CEX HN7X CONECT C8X 3 C9X CEX H8X CONECT C9X 3 C8X CAX H9X CONECT CAX 3 C9X OAX CBX CONECT OAX 2 CAX CIX CONECT CBX 3 CAX CFX H11X CONECT CCX 3 C4X C5X CHX CONECT CDX 3 C6X N7X CGX CONECT CEX 3 N7X C8X CFX CONECT CFX 3 CBX CEX CGX CONECT CGX 3 CDX CFX CHX CONECT CHX 3 C1X CCX CGX CONECT CIX 4 OAX HX81 HX82 HX83 CONECT CJX 4 N2X CKX HX91 HX92 CONECT CKX 4 CJX NLX HX01 HX02 CONECT NLX 3 CKX CMX CQX CONECT CMX 4 NLX CNX HX21 HX22 CONECT CNX 4 CMX COX HX31 HX32 CONECT COX 4 C24 CNX CPX H24X CONECT CPX 4 COX CQX HX51 HX52 CONECT CQX 4 NLX CPX HX61 HX62 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H1X 1 C1X CONECT H3X 1 C3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X 1 C6X CONECT HN7X 1 N7X CONECT H8X 1 C8X CONECT H9X 1 C9X CONECT H11X 1 CBX CONECT HX81 1 CIX CONECT HX82 1 CIX CONECT HX83 1 CIX CONECT HX91 1 CJX CONECT HX92 1 CJX CONECT HX01 1 CKX CONECT HX02 1 CKX CONECT HX21 1 CMX CONECT HX22 1 CMX CONECT HX31 1 CNX CONECT HX32 1 CNX CONECT H24X 1 COX CONECT HX51 1 CPX CONECT HX52 1 CPX CONECT HX61 1 CQX CONECT HX62 1 CQX END HET DIT 104 HETNAM DIT DITERCALINIUM FORMUL DIT C46 H50 N6 O2 2+ RESIDUE DIU 16 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C H2 CONECT O3 2 C2 H3 CONECT C1 3 C C2 C6 CONECT C2 3 O3 C1 C3 CONECT C3 3 C2 C4 I1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 I2 CONECT C6 3 C1 C5 H6 CONECT I1 1 C3 CONECT I2 1 C5 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 END HET DIU 16 HETSYN DIU 2-HYDROXY-3,5-DIIODOBENZOIC ACID HETNAM DIU 2-HYDROXY-3,5-DIIODO-BENZOIC ACID FORMUL DIU C7 H4 I2 O3 RESIDUE DIV 19 CONECT N 3 CA H H2 CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG1 HB11 HB12 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HXT 1 OXT END HET DIV 19 HETNAM DIV D-ISOVALINE FORMUL DIV C5 H11 N1 O2 RESIDUE DIX 29 CONECT N 3 CM C3 HN CONECT CM 4 N HM1 HM2 HM3 CONECT C3 4 N C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 C1' H11 H12 CONECT C1' 4 C1 C2' C5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 C1' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' H4'1 H4'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT HN 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET DIX 29 HETNAM DIX METHYL(CYCLOPENTYL-PROPYL)AMINE FORMUL DIX C9 H19 N1 RESIDUE DIY 29 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C6 4 N1 C5 H61 H62 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C6 C4 C1' H5 CONECT C1' 4 C5 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' H4'1 H4'2 H4'3 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET DIY 29 HETNAM DIY 5-BUTYLPIPERIDINE FORMUL DIY C9 H19 N1 RESIDUE DIZ 47 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 N1 H7 CONECT C8 3 C7 O1 O2 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT N1 3 C7 C9 C17 CONECT C9 3 N1 O3 C10 CONECT O3 1 C9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 I1 C13 CONECT I1 1 C12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 N2 CONECT N2 3 C15 C16 HN2 CONECT C16 3 N2 O4 C17 CONECT O4 1 C16 CONECT C17 4 N1 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 END HET DIZ 47 HETSYN DIZ DI-CHLORO-BENZO-DIAZEPINE HETNAM DIZ (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1, HETNAM 2 DIZ 2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID FORMUL DIZ C23 H15 Cl2 I1 N2 O4 RESIDUE DJK 36 CONECT C51 3 C11 H511 H512 CONECT C11 3 C51 C10 H111 CONECT C10 3 C11 O61 N11 CONECT O61 1 C10 CONECT N11 3 C10 C9 HN11 CONECT C9 3 N11 C8 C13 CONECT C8 3 C9 C7 H8 CONECT C13 3 C9 C17 H13 CONECT C17 3 C13 C18 H17 CONECT C18 3 C17 C7 N2 CONECT C7 3 C8 C18 C6 CONECT C6 3 C7 N3 N1 CONECT N3 2 C6 C19 CONECT C19 3 N3 N2 H19 CONECT N2 2 C18 C19 CONECT N1 3 C6 C5 HN1 CONECT C5 3 N1 C4 C20 CONECT C4 3 C5 C3 H4 CONECT C20 3 C5 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C3 H22 CONECT C3 3 C4 C22 BR CONECT BR 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H111 1 C11 CONECT HN11 1 N11 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET DJK 36 HETNAM DJK N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE FORMUL DJK C17 H13 Br1 N4 O1 RESIDUE DJR 77 CONECT C 4 C27 C1 C5 H CONECT O 2 C27 C3 CONECT C27 4 C O O9 H27 CONECT O9 2 C27 C2 CONECT C2 4 O9 C1 H21 H22A CONECT C1 4 C C2 H11A H12A CONECT C3 4 O C5 H31 H32 CONECT C5 4 C C3 O4 H5 CONECT O4 2 C5 C4 CONECT C4 3 O4 O5 N1 CONECT O5 1 C4 CONECT N1 3 C4 C6 HN1 CONECT C6 4 N1 C8 C7 H6 CONECT C8 4 C6 C9 H81 H82 CONECT C9 3 C8 C11 C10 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C12 H14 CONECT C12 3 C14 C10 H12 CONECT C10 3 C9 C12 H10 CONECT C7 4 C6 O6 C15 H7 CONECT O6 2 C7 HO6 CONECT C15 4 C7 N2 H151 H152 CONECT N2 3 C15 S C16 CONECT S 4 N2 O8 O7 C18 CONECT O8 1 S CONECT O7 1 S CONECT C18 3 S C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 O1 C20 CONECT O1 2 C21 C26 CONECT C26 4 O1 H261 H262 H263 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 C25 C24 H17 CONECT C25 4 C17 H251 H252 H253 CONECT C24 4 C17 H241 H242 H243 CONECT H 1 C CONECT H27 1 C27 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET DJR 77 HETNAM DJR (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1- HETNAM 2 DJR BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL] HETNAM 3 DJR AMINO}PROPYL]CARBAMATE FORMUL DJR C28 H38 N2 O8 S1 RESIDUE DK1 21 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O2 C1 CONECT O2 1 C2 CONECT C1 3 C2 N1 C3 CONECT N1 2 C1 C10 CONECT C10 3 N1 C9 C5 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 CL2 C7 CONECT CL2 1 C8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 CL1 C5 CONECT CL1 1 C6 CONECT C5 3 C10 C6 C4 CONECT C4 3 C5 O3 C3 CONECT O3 2 C4 HO3 CONECT C3 3 C1 C4 H3 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H7 1 C7 CONECT HO3 1 O3 CONECT H3 1 C3 END HET DK1 21 HETSYN DK1 DCKA, 5,7-DICHLOROKYNURENIC ACID HETNAM DK1 5,7-DICHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLIC ACID FORMUL DK1 C10 H5 Cl2 N1 O3 RESIDUE DKA 32 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO2 1 O2 END HET DKA 32 HETNAM DKA DECANOIC ACID FORMUL DKA C10 H20 O2 RESIDUE DKI 41 CONECT FAF 1 CAU CONECT CAU 3 FAF CAI CAZ CONECT CAI 3 CAU CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAJ FAG CAZ CONECT FAG 1 CAV CONECT CAZ 3 CAU CAV NAQ CONECT NAQ 3 CAZ CAS HAQ CONECT CAS 3 NAQ SAE NBA CONECT SAE 1 CAS CONECT NBA 3 CAS NAP CAT CONECT NAP 2 NBA CAX CONECT CAT 3 NBA NAA NAO CONECT NAA 3 CAT HAA1 HAA2 CONECT NAO 2 CAT CAX CONECT CAX 3 NAP NAO NAR CONECT NAR 3 CAX CAW HAR CONECT CAW 3 NAR CAL CAK CONECT CAL 3 CAW CAN HAL CONECT CAN 3 CAL CAY HAN CONECT CAK 3 CAW CAM HAK CONECT CAM 3 CAK CAY HAM CONECT CAY 3 CAN CAM SBB CONECT SBB 4 CAY OAC OAD NAB CONECT OAC 1 SBB CONECT OAD 1 SBB CONECT NAB 3 SBB HAB1 HAB2 CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAQ 1 NAQ CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAR 1 NAR CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET DKI 41 HETSYN DKI CDK 1/2 INHIBITOR HETNAM DKI 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLU HETNAM 2 DKI OROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE FORMUL DKI C15 H13 F2 N7 O2 S2 RESIDUE DKT 112 CONECT N 3 CC1 CA1 HN CONECT CC1 3 N OC2 O12 CONECT OC2 2 CC1 CC2 CONECT CC2 4 OC2 CC3 HC21 HC22 CONECT CC3 3 CC2 C2 C5 CONECT C2 3 CC3 C3 H2 CONECT C3 3 C2 C1 H3 CONECT C1 3 C3 C4 H1 CONECT C4 3 C1 C5 H4 CONECT C5 3 CC3 C4 H5 CONECT O12 1 CC1 CONECT CA1 4 N CB1 C7 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 CD2 HG1 CONECT CD1 4 CG1 CE1 HD11 HD12 CONECT CD2 4 CG1 CE2 HD21 HD22 CONECT CE1 4 CD1 CZ1 HE11 HE12 CONECT CE2 4 CD2 CZ1 HE21 HE22 CONECT CZ1 4 CE1 CE2 HZ11 HZ12 CONECT C6 3 O C7 N1 CONECT O 1 C6 CONECT C7 3 CA1 C6 O1 CONECT O1 1 C7 CONECT N1 3 C6 CA2 HN1 CONECT CA2 4 N1 CB2 C8 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 HG21 HG22 CONECT CD3 4 CG2 NE3 HD31 HD32 CONECT NE3 3 CD3 CZ2 HNE CONECT CZ2 3 NE3 NH1 NH2 CONECT NH1 3 CZ2 HH11 HH12 CONECT NH2 2 CZ2 HH21 CONECT C8 3 CA2 O2 N2 CONECT O2 1 C8 CONECT N2 3 C8 CA3 HN2 CONECT CA3 4 N2 C9 CB3 HA3 CONECT C9 3 CA3 O3 N3 CONECT O3 1 C9 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD4 HG31 HG32 CONECT CD4 3 CG3 OE4 OE5 CONECT OE4 2 CD4 HOE CONECT OE5 1 CD4 CONECT N3 3 C9 CA4 HN3 CONECT CA4 4 N3 CB4 C10 HA4 CONECT CB4 4 CA4 CG4 HB41 HB42 CONECT CG4 4 CB4 CD5 CD6 HG4 CONECT CD5 4 CG4 CE6 HD51 HD52 CONECT CD6 4 CG4 CE7 HD61 HD62 CONECT CE6 4 CD5 CZ3 HE61 HE62 CONECT CE7 4 CD6 CZ3 HE71 HE72 CONECT CZ3 4 CE6 CE7 HZ31 HZ32 CONECT C10 3 CA4 OT OXT CONECT OT 1 C10 CONECT OXT 2 C10 HXT CONECT HN 1 N CONECT HC21 1 CC2 CONECT HC22 1 CC2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HZ11 1 CZ1 CONECT HZ12 1 CZ1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HNE 1 NE3 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HN2 1 N2 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HOE 1 OE4 CONECT HN3 1 N3 CONECT HA4 1 CA4 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HG4 1 CG4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HE61 1 CE6 CONECT HE62 1 CE6 CONECT HE71 1 CE7 CONECT HE72 1 CE7 CONECT HZ31 1 CZ3 CONECT HZ32 1 CZ3 CONECT HXT 1 OXT END HET DKT 112 HETNAM DKT 4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-2 HETNAM 2 DKT -OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-CARBO HETNAM 3 DKT XY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID FORMUL DKT C38 H57 N7 O10 RESIDUE DL6 32 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 C4 O5 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N1 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 C8 O7 CONECT C8 4 C7 N2 H81 H82 CONECT N2 2 C8 N3 CONECT N3 2 N2 N4 CONECT N4 1 N3 CONECT O7 1 C7 CONECT O5 2 C5 C1 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 END HET DL6 32 HETSYN DL6 N-AZIDOACETYL-BETA-D-GLUCOPYRANOSYLAMINE HETNAM DL6 2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXY HETNAM 2 DL6 METHYL)-TETRAHYDRO-2H-PYRAN-2-YL)ACETAMIDE FORMUL DL6 C8 H14 N4 O6 RESIDUE DLA 12 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C2 HO3 CONECT C1 3 O1 O2 C2 CONECT C2 4 O3 C1 C3 H2 CONECT C3 4 C2 H31 H32 H33 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET DLA 12 HETNAM DLA D-LACTIC ACID FORMUL DLA C3 H6 O3 RESIDUE DLE 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET DLE 22 HETNAM DLE D-LEUCINE FORMUL DLE C6 H13 N1 O2 RESIDUE DLF 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DLF 22 HETNAM DLF 2-DEOXY-ALPHA-L-FUCOPYRANOSIDE FORMUL DLF C6 H12 O4 RESIDUE DLG 41 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C11 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET DLG 41 HETSYN DLG 2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL HETNAM DLG HEXYL 3-DEOXY-ALPHA-L-RIBO-HEXOPYRANOSIDE FORMUL DLG C12 H24 O5 RESIDUE DLI 50 CONECT C4 3 C5 C3 F10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 F13 CONECT C7 4 C8 C3 C9 H7 CONECT C8 4 C7 N11 H81 H82 CONECT C10 4 S1 H101 H102 H103 CONECT C17 3 N16 N18 H17 CONECT C20 3 C14 C19 H20 CONECT C21 3 C19 C23 C27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C25 C27 S1 CONECT C1 3 C6 C2 F15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C7 C2 CONECT C9 4 C7 C12 N22 H9 CONECT F10 1 C4 CONECT N11 3 C8 C12 C14 CONECT C12 4 C9 N11 H121 H122 CONECT F13 1 C6 CONECT C14 3 C20 N11 N16 CONECT F15 1 C1 CONECT N16 2 C17 C14 CONECT N18 2 C17 C19 CONECT C19 3 C20 C21 N18 CONECT N22 3 C9 H221 H222 CONECT C23 3 C21 C24 H23 CONECT C25 3 C24 C26 H25 CONECT C27 3 C21 C26 H27 CONECT S1 4 C10 C26 O2 O1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 END HET DLI 50 HETNAM DLI (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}- HETNAM 2 DLI 4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE FORMUL DLI C21 H19 F3 N4 O2 S1 RESIDUE DLP 134 CONECT C1 4 C2 O3P HC11 HC12 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 O3 HC31 HC32 CONECT C4 4 C5 O4P HC41 HC42 CONECT C5 4 C4 N HC51 HC52 CONECT C6 4 N HC61 HC62 HC63 CONECT C7 4 N HC71 HC72 HC73 CONECT C8 4 N HC81 HC82 HC83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET DLP 134 HETSYN DLP DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE HETNAM DLP 1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL DLP C44 H80 N1 O8 P1 RESIDUE DLQ 136 CONECT N1 3 C1 C44 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT C2 3 C1 O1 N2 CONECT O1 1 C2 CONECT C3 4 C1 H31 H32 H33A CONECT N2 3 C2 C4 HN2 CONECT C4 4 N2 C5 C9 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 3 C4 O2 N3 CONECT O2 1 C9 CONECT N3 3 C9 C12 HN3 CONECT C10 3 O3 C13 N4 CONECT O3 1 C10 CONECT C11 3 O4 O5 C12 CONECT O4 2 C11 HO4 CONECT O5 1 C11 CONECT C12 4 N3 C11 C13 H12 CONECT C13 4 C10 C12 C14 H13 CONECT C14 4 C13 H141 H142 H143 CONECT N4 3 C10 C15 HN4 CONECT C15 4 N4 C16 C17 H15 CONECT C16 3 C15 O6 N5 CONECT O6 1 C16 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C23 H181 H182 H183 CONECT C19 4 C27 H191 H192 H193 CONECT C20 4 C29 H201 H202 H203 CONECT C21 4 O8 H211 H212 H213 CONECT C22 3 C23 O7 N6 CONECT C23 4 C18 C22 C24 H23 CONECT C24 4 C23 C25 N5 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C19 C26 C28 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C20 C28 C30 H29 CONECT C30 4 C29 C31 O8 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT O7 1 C22 CONECT O8 2 C21 C30 CONECT N5 3 C16 C24 HN5 CONECT N6 2 C22 C38 CONECT C38 3 N6 C39 C40 CONECT C39 3 C38 O9 O11 CONECT O9 2 C39 HO9 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 O10 N7 CONECT O10 1 C42 CONECT O11 1 C39 CONECT N7 3 C42 C43 C46 CONECT C43 4 N7 C44 C45 H43 CONECT C44 3 N1 C43 O12 CONECT O12 1 C44 CONECT C45 4 C43 H451 H452 H453 CONECT C46 4 N7 H461 H462 H463 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33A 1 C3 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN3 1 N3 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN4 1 N4 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN5 1 N5 CONECT HO9 1 O9 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 END HET DLQ 136 HETSYN DLQ (2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S) HETSYN 2 DLQ -6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19- HETSYN 3 DLQ HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21 HETSYN 4 DLQ -HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID HETNAM DLQ DIHYDROMICROCYSTIN-LA FORMUL DLQ C46 H71 N7 O12 RESIDUE DLS 34 CONECT C2 4 C1 H21 H22 H23 CONECT O1 1 C1 CONECT C1 3 C2 O1 N CONECT N 3 C1 CA H CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH HZ CONECT CH3 4 CH HH31 HH32 HH33 CONECT OH 1 CH CONECT CH 3 NZ CH3 OH CONECT OXT 2 C HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT HXT 1 OXT END HET DLS 34 HETNAM DLS DI-ACETYL-LYSINE FORMUL DLS C10 H18 N2 O4 RESIDUE DLY 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HXT 1 OXT END HET DLY 24 HETNAM DLY D-LYSINE FORMUL DLY C6 H14 N2 O2 RESIDUE DM1 67 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM1 67 HETSYN DM1 DAUNORUBICIN HETNAM DM1 DAUNOMYCIN FORMUL DM1 C27 H29 N1 O10 RESIDUE DM2 68 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM2 68 HETSYN DM2 ADRIAMYCIN HETNAM DM2 DOXORUBICIN FORMUL DM2 C27 H29 N1 O11 RESIDUE DM3 66 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM3 66 HETNAM DM3 6-DEOXYDAUNOMYCIN FORMUL DM3 C27 H29 N1 O9 RESIDUE DM4 64 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM4 64 HETNAM DM4 1-O-DEMETHYL-6-DEOXYDOXORUBICIN FORMUL DM4 C26 H27 N1 O10 RESIDUE DM5 63 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM5 63 HETSYN DM5 4-DEMETHOXY-DAUNORUBICIN HETNAM DM5 IDARUBICIN FORMUL DM5 C26 H27 N1 O9 RESIDUE DM6 69 CONECT C1 3 C2 C15 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C20 O6 CONECT C7 4 C8 C20 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 C18 C19 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 O14 H141 H142 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C10 C11 C20 CONECT C20 3 C6 C7 C19 CONECT C21 4 O4 H211 H212 H213 CONECT O4 2 C4 C21 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O11 2 C11 HO11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT O14 2 C14 HO14 CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O4' 2 C4' HO'4 CONECT O5' 2 C1' C5' CONECT N3' 4 C3' HN'1 HN'2 HN'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO14 1 O14 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HO'4 1 O4' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT HN'3 1 N3' END HET DM6 69 HETSYN DM6 4'-EPIADRIAMYCIN HETNAM DM6 4'-EPIDOXORUBICIN FORMUL DM6 C27 H30 N1 O11 1+ RESIDUE DM7 68 CONECT C1 3 C2 C15 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C19 O6 CONECT C7 4 C8 C19 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C20 H101 H102 CONECT C11 3 C18 C20 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 O14 H141 H142 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C6 C7 C20 CONECT C20 3 C10 C11 C19 CONECT C21 4 O4 H211 H212 H213 CONECT O4 2 C4 C21 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O11 2 C11 HO11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT O14 2 C14 HO14 CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' C5' I4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O5' 2 C1' C5' CONECT N3' 4 C3' HN'1 HN'2 HN'3 CONECT I4' 1 C4' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO14 1 O14 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT HN'3 1 N3' END HET DM7 68 HETSYN DM7 4'-DEOXY-4'-IODOADRIAMYCIN HETNAM DM7 4'-DEOXY-4'-IODODOXORUBICIN FORMUL DM7 C27 H29 I1 N1 O10 1+ RESIDUE DM8 67 CONECT C1 3 C2 C15 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C20 O6 CONECT C7 4 C8 C20 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 C18 C19 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C10 C11 C20 CONECT C20 3 C6 C7 C19 CONECT C21 4 O4 H211 H212 H213 CONECT O4 2 C4 C21 CONECT O5 1 C5 CONECT O6 2 C6 H6 CONECT O7 2 C7 C1' CONECT O9 2 C9 H9 CONECT O11 2 C11 H11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' BR H2' CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O5' 2 C1' C5' CONECT O4' 2 C4' HO4' CONECT N3' 3 C3' HN'1 HN'2 CONECT BR 1 C2' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H6 1 O6 CONECT H9 1 O9 CONECT H11 1 O11 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HO4' 1 O4' CONECT HN'1 1 N3' CONECT HN'2 1 N3' END HET DM8 67 HETSYN DM8 WP401; DAUNOMYCIN DERIVATIVE; DAUNORUBICIN DERIVATIVE HETNAM DM8 2'-BROMO-4'-EPIDAUNORUBICIN FORMUL DM8 C27 H28 Br1 N1 O10 RESIDUE DM9 83 CONECT C1 3 C2 C15 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C16 CONECT O4 2 C4 C21 CONECT C5 3 O5 C16 C17 CONECT O5 2 C5 HO5 CONECT C6 3 O6 C17 C20 CONECT O6 2 C6 HO6 CONECT C7 4 O7 C8 C20 H7 CONECT O7 2 C7 C1' CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O9 C10 C13 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 O11 C18 C19 CONECT O11 2 C11 HO11 CONECT C12 3 O12 C15 C18 CONECT O12 2 C12 HO12 CONECT C13 3 C9 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C10 C11 C20 CONECT C20 3 C6 C7 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT N3' 3 C3' C31 C41 CONECT C31 4 N3' O31 H311 H312 CONECT O31 2 C31 HO31 CONECT C41 4 N3' C42 H411 H412 CONECT C42 4 C41 O42 H421 H422 CONECT O42 2 C42 C43 CONECT C43 4 O42 H431 H432 H433 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO31 1 O31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET DM9 83 HETNAM DM9 N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN FORMUL DM9 C31 H39 N1 O12 RESIDUE DMA 26 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET DMA 26 HETNAM DMA DIMETHYLALLYL DIPHOSPHATE FORMUL DMA C5 H12 O7 P2 RESIDUE DMB 34 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' CM3 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' CM5 CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT CM3 4 C3' HM31 HM32 HM33 CONECT CM5 4 C5' HM51 HM52 HM53 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET DMB 34 HETNAM DMB 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID FORMUL DMB C15 H14 N2 O3 RESIDUE DMC 37 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 3 C CB1 CB2 CONECT CB1 3 CA CG HB1 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 OH CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 N CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT OH 2 CD1 HO CONECT N 3 CZ CH1 CH2 CONECT CH1 4 N CM1 HH11 HH12 CONECT CH2 4 N CM2 HH21 HH22 CONECT CM1 4 CH1 HM11 HM12 HM13 CONECT CM2 4 CH2 HM21 HM22 HM23 CONECT OXT 2 C HXT CONECT HB1 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HO 1 OH CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HXT 1 OXT END HET DMC 37 HETSYN DMC PARA-DIETHYLAMINO-O-HYDROXY-ALPHA-METHYL CINNAMIC ACID HETNAM DMC 3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC HETNAM 2 DMC ACID FORMUL DMC C14 H19 N1 O3 RESIDUE DMD 21 CONECT N3 3 C2 C3A HN31 CONECT N1 2 C2 C7A CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C9 CONECT C7 3 C7A C6 H71 CONECT C8 4 C5 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT HN31 1 N3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET DMD 21 HETNAM DMD 5,6-DIMETHYLBENZIMIDAZOLE FORMUL DMD C9 H10 N2 RESIDUE DME 56 CONECT N1 4 C2 C13 C14 C15 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 4 C11 C16 C17 C18 CONECT C13 4 N1 H131 H132 H133 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 N1 H151 H152 H153 CONECT C16 4 N12 H161 H162 H163 CONECT C17 4 N12 H171 H172 H173 CONECT C18 4 N12 H181 H182 H183 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET DME 56 HETNAM DME DECAMETHONIUM ION FORMUL DME C16 H38 N2 2+ RESIDUE DMF 12 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT C 3 O N HC CONECT O 1 C CONECT N 3 C1 C2 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HC 1 C END HET DMF 12 HETNAM DMF DIMETHYLFORMAMIDE FORMUL DMF C3 H7 N1 O1 RESIDUE DMG 16 CONECT OXT 2 C HXT CONECT O 1 C CONECT C 3 OXT O CA CONECT CA 4 C N HA1 HA2 CONECT N 3 CA C4 C5 CONECT C4 4 N H41 H42 H43 CONECT C5 4 N H51 H52 H53 CONECT HXT 1 OXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET DMG 16 HETSYN DMG DIMETHYLGLYCINE HETNAM DMG N,N-DIMETHYLGLYCINE FORMUL DMG C4 H9 N1 O2 RESIDUE DMH 23 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE1 CE2 CONECT CE1 4 ND2 HE11 HE12 HE13 CONECT CE2 4 ND2 HE21 HE22 HE23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HXT 1 OXT END HET DMH 23 HETNAM DMH N4,N4-DIMETHYL-ASPARAGINE FORMUL DMH C6 H12 N2 O3 RESIDUE DMI 16 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 CM2 N3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT N3 3 C2 CM3 C4 CONECT CM3 4 N3 HM31 HM32 HM33 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT HN1 1 N1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H4 1 C4 CONECT H5 1 C5 END HET DMI 16 HETNAM DMI 2,3-DIMETHYLIMIDAZOLIUM ION FORMUL DMI C5 H9 N2 1+ RESIDUE DMJ 24 CONECT C4 4 O4 C3 C5 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N5 H11 H12 CONECT N5 3 C1 C5 HN5 CONECT C5 4 C4 N5 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN5 1 N5 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET DMJ 24 HETNAM DMJ 1-DEOXYMANNOJIRIMYCIN FORMUL DMJ C6 H13 N1 O4 RESIDUE DMK 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 3 CB OD1 OD2 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT OD1 2 CG1 HD1 CONECT OD2 1 CG1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HO1 CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HD1 1 OD1 CONECT HO1 1 OXT END HET DMK 22 HETNAM DMK 3,3-DIMETHYL ASPARTIC ACID FORMUL DMK C6 H11 N1 O4 RESIDUE DML 8 CONECT CM1 3 HM11 HM12 HM13 CONECT CM2 3 HM21 HM22 HM23 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET DML 8 HETNAM DML TERMINAL DIMETHYL FORMUL DML C2 H6 RESIDUE DMM 83 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT N3' 3 C3' C33 C53 CONECT C33 4 N3' C23 H331 H332 CONECT C23 4 C33 O16 O23 H23 CONECT O16 2 C23 C63 CONECT C63 4 O16 C53 H631 H632 CONECT C53 4 N3' C63 H531 H532 CONECT O23 2 C23 C73 CONECT C73 4 O23 H731 H732 H733 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H331 1 C33 CONECT H332 1 C33 CONECT H23 1 C23 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H733 1 C73 END HET DMM 83 HETNAM DMM 3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN FORMUL DMM C32 H37 N1 O13 RESIDUE DMN 10 CONECT N1 3 C2 C3 HN1 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 H31 H32 H33 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET DMN 10 HETNAM DMN DIMETHYLAMINE FORMUL DMN C2 H7 N1 RESIDUE DMO 24 CONECT CAO 4 CO NO CBO C CONECT CO 4 CAO F1 F2 HCO1 CONECT NO 3 CAO HNO1 HNO2 CONECT CBO 4 CAO CGO HBO1 HBO2 CONECT CGO 4 CBO CDO HGO1 HGO2 CONECT CDO 4 CGO NEO HDO1 HDO2 CONECT NEO 3 CDO HEO1 HEO2 CONECT C 3 CAO O OH CONECT O 1 C CONECT OH 2 C HXT CONECT F1 1 CO CONECT F2 1 CO CONECT HCO1 1 CO CONECT HNO1 1 NO CONECT HNO2 1 NO CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HGO1 1 CGO CONECT HGO2 1 CGO CONECT HDO1 1 CDO CONECT HDO2 1 CDO CONECT HEO1 1 NEO CONECT HEO2 1 NEO CONECT HXT 1 OH END HET DMO 24 HETNAM DMO ALPHA-DIFLUOROMETHYLORNITHINE FORMUL DMO C6 H12 F2 N2 O2 RESIDUE DMP 80 CONECT C1 3 N2 N7 O1 CONECT C3 4 C4 C30 N2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C60 N7 H6 CONECT C20 4 C21 N2 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C24 O27 H271 H272 CONECT C30 4 C3 C31 H301 H302 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C60 4 C6 C61 H601 H602 CONECT C61 3 C60 C62 C66 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT C70 4 C71 N7 H701 H702 CONECT C71 3 C70 C72 C76 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 C77 CONECT C75 3 C74 C76 H75 CONECT C76 3 C71 C75 H76 CONECT C77 4 C74 O77 H771 H772 CONECT N2 3 C1 C3 C20 CONECT N7 3 C1 C6 C70 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O27 2 C27 HO27 CONECT O77 2 C77 HO77 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H72 1 C72 CONECT H73 1 C73 CONECT H75 1 C75 CONECT H76 1 C76 CONECT H771 1 C77 CONECT H772 1 C77 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO27 1 O27 CONECT HO77 1 O77 END HET DMP 80 HETSYN DMP DMP323(INHIBITOR OF DUPONT MERCK) HETNAM DMP [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI HETNAM 2 DMP S(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7 HETNAM 3 DMP -BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE FORMUL DMP C35 H38 N2 O5 RESIDUE DMQ 76 CONECT C1 3 O1 N2 N7 CONECT O1 1 C1 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 C20 H21A H22A CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 N7 C61 H6 CONECT C7 4 N7 C70 H71A H72 CONECT N7 3 C1 C6 C7 CONECT C20 3 C2 C21 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C28 H23 CONECT C28 3 C23 N29 C29 CONECT N29 3 C28 HN21 HN22 CONECT C29 3 C20 C28 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C79 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 N79 C77 CONECT N79 3 C72 HN71 HN72 CONECT C77 3 C72 C78 H77 CONECT C78 3 C77 C79 H78 CONECT C79 3 C70 C78 H79 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN21 1 N29 CONECT HN22 1 N29 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT HN71 1 N79 CONECT HN72 1 N79 CONECT H77 1 C77 CONECT H78 1 C78 CONECT H79 1 C79 END HET DMQ 76 HETSYN DMQ DMP450(INHIBITOR OF DUPONT MERCK) HETNAM DMQ [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI HETNAM 2 DMQ S(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHE HETNAM 3 DMQ NYLMETHYL)-2H-1,3-DIAZEPINONE FORMUL DMQ C33 H36 N4 O3 RESIDUE DMR 15 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO11 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4A O4B CONECT O4A 2 C4 HO41 CONECT O4B 1 C4 CONECT HO11 1 O1B CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO41 1 O4A END HET DMR 15 HETSYN DMR D-Malate HETNAM DMR 2-HYDROXY-SUCCINIC ACID FORMUL DMR C4 H6 O5 RESIDUE DMS 10 CONECT S 3 O C1 C2 CONECT O 1 S CONECT C1 4 S H11 H12 H13 CONECT C2 4 S H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET DMS 10 HETNAM DMS DIMETHYL SULFOXIDE FORMUL DMS C2 H6 O1 S1 RESIDUE DMT 36 CONECT N 3 CN CA H CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB CD1 CD2 CD3 CONECT CD1 4 CG2 CE HD12 HD13 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CE 3 CD1 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ HH1 HH2 HH3 CONECT O 1 C CONECT OXT 2 C HXT CONECT OG1 2 CB HG1 CONECT H 1 N CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HB 1 CB CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HE 1 CE CONECT HZ 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HXT 1 OXT CONECT HG1 1 OG1 END HET DMT 36 HETNAM DMT 3-HYDROXY-4,4-DIMETHYL-2-(METHYLAMINO)-6-OCTENOIC ACID FORMUL DMT C11 H21 N1 O3 RESIDUE DMU 75 CONECT C1 4 C2 C6 O49 H1 CONECT C2 4 C1 C3 O55 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 O5 C57 H4 CONECT O5 2 C4 C6 CONECT C6 4 C1 O5 O16 H6 CONECT O7 2 C3 C10 CONECT O16 2 C6 C18 CONECT C18 4 O16 C19 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C22 4 C19 C25 H221 H222 CONECT C25 4 C22 C28 H251 H252 CONECT C28 4 C25 C31 H281 H282 CONECT C31 4 C28 C34 H311 H312 CONECT C34 4 C31 C37 H341 H342 CONECT C37 4 C34 C40 H371 H372 CONECT C40 4 C37 C43 H401 H402 CONECT C43 4 C40 H431 H432 H433 CONECT O49 2 C1 H49 CONECT O55 2 C2 H55 CONECT C57 4 C4 O61 H571 H572 CONECT O61 2 C57 H61 CONECT C5 4 C7 C10 O3 H5 CONECT C7 4 C5 C8 O4 H7 CONECT C8 4 C7 C9 O2 H8 CONECT C9 4 C8 O1 C11 H9 CONECT O1 2 C9 C10 CONECT C10 4 O7 C5 O1 H10 CONECT O2 2 C8 HO2 CONECT O3 2 C5 HO3 CONECT O4 2 C7 HO4 CONECT C11 4 C9 O6 H111 H112 CONECT O6 2 C11 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H49 1 O49 CONECT H55 1 O55 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H61 1 O61 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO6 1 O6 END HET DMU 75 HETSYN DMU DECYLMALTOSIDE HETNAM DMU DECYL-BETA-D-MALTOPYRANOSIDE FORMUL DMU C22 H42 O11 RESIDUE DMV 22 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 C32 C4 O31 CONECT C32 4 C3 H323 H322 H321 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 H53 H52 H51 CONECT O11 2 C1 H1O CONECT O12 1 C1 CONECT O21 2 C2 H21 CONECT O31 2 C3 H31 CONECT H2 1 C2 CONECT H323 1 C32 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H53 1 C5 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H1O 1 O11 CONECT H21 1 O21 CONECT H31 1 O31 END HET DMV 22 HETNAM DMV 2,3-DIHYDROXY-VALERIANIC ACID FORMUL DMV C6 H12 O4 RESIDUE DMW 24 CONECT C5 3 C5M C4 C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C4 3 C5 O4 C3 CONECT O4 1 C4 CONECT C3 3 C4 C2 C3A CONECT C2 3 C3 C1 C3D CONECT C1 3 C2 O1 C6 CONECT O1 1 C1 CONECT C6 3 C5 C1 C6M CONECT C3A 3 C3 C3B H3A CONECT C3B 3 C3A C3C H3B CONECT C3C 3 C3B C3D H3C CONECT C3D 3 C2 C3C H3D CONECT C6M 4 C6 H6M1 H6M2 H6M3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H3A 1 C3A CONECT H3B 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H6M1 1 C6M CONECT H6M2 1 C6M CONECT H6M3 1 C6M END HET DMW 24 HETNAM DMW 2,3-DIMETHYL-1,4-NAPHTHOQUINONE FORMUL DMW C12 H10 O2 RESIDUE DMX 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N8 H71 H72 CONECT N8 4 C7 C9 C12 C13 CONECT C9 4 N8 C17 H91 H92 CONECT C10 4 S11 C17 H101 H102 CONECT S11 4 C10 O14 O15 O16 CONECT C12 4 N8 H121 H122 H123 CONECT C13 4 N8 H131 H132 H133 CONECT O14 1 S11 CONECT O15 1 S11 CONECT O16 1 S11 CONECT C17 4 C9 C10 H171 H172 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 END HET DMX 36 HETNAM DMX 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE FORMUL DMX C12 H19 N1 O3 S1 RESIDUE DMY 62 CONECT C1 3 O1 N1 H1 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N2 C7 CONECT N2 3 C4 C5 C6 CONECT C5 3 C2 N2 H5 CONECT C6 4 N2 H61 H62 H63 CONECT C7 3 C4 O2 N3 CONECT O2 1 C7 CONECT N3 3 C7 C8 HN3 CONECT C8 3 N3 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N4 C13 CONECT N4 3 C10 C11 C12 CONECT C11 3 C8 N4 H11 CONECT C12 4 N4 H121 H122 H123 CONECT C13 3 C10 O3 N5 CONECT O3 1 C13 CONECT N5 3 C13 C14 HN5 CONECT C14 3 N5 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N6 C19 CONECT N6 3 C16 C17 C18 CONECT C17 3 C14 N6 H17 CONECT C18 4 N6 H181 H182 H183 CONECT C19 3 C16 O4 N7 CONECT O4 1 C19 CONECT N7 3 C19 C20 HN7 CONECT C20 4 N7 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 N8 N9 CONECT N8 2 C22 HN8 CONECT N9 3 C22 HN91 HN92 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN7 1 N7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN8 1 N8 CONECT HN91 1 N9 CONECT HN92 1 N9 END HET DMY 62 HETSYN DMY DISTAMYCIN; STALLIMYCIN HETNAM DMY DISTAMYCIN A FORMUL DMY C22 H27 N9 O4 RESIDUE DMZ 40 CONECT C18 3 C19 C17 H18 CONECT C19 3 C18 C20 C41 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C21 C17 S2 CONECT C17 3 C18 C16 H17 CONECT C41 4 C19 H411 H412 H413 CONECT S2 4 C16 O3 O4 N6 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N6 3 S2 C31 C22 CONECT C31 4 N6 H311 H312 H313 CONECT C22 3 N6 C23 N8 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 N7 H24 CONECT N7 2 C24 N8 CONECT N8 3 C22 N7 C25 CONECT C25 3 N8 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 END HET DMZ 40 HETSYN DMZ DIMETHYLSULFAPHENAZOLE HETNAM DMZ 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESU HETNAM 2 DMZ LFONAMIDE FORMUL DMZ C17 H17 N3 O2 S1 RESIDUE DN1 70 CONECT N1 3 C2 C24 H1 CONECT C2 4 N1 C1 C22 C23 CONECT C1 3 C2 O2 N3 CONECT O2 1 C1 CONECT N3 3 C1 C4 H3 CONECT C4 4 N3 C5 C9 H4 CONECT C5 4 C4 C8 H5C1 H5C2 CONECT C6 4 C8 H6C1 H6C2 H6C3 CONECT C7 4 C8 H7C1 H7C2 H7C3 CONECT C8 4 C5 C6 C7 H8 CONECT C9 3 C4 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H13 H13D CONECT C14 4 C13 F15 F16 H14 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C17 4 C12 C18 O21 H17 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT O21 2 C17 H21 CONECT C22 4 C2 C30 H221 H222 CONECT C23 4 C2 C25 H231 H232 CONECT C24 3 N1 C25 C26 CONECT C25 3 C23 C24 C27 CONECT C26 3 C24 C29 H26 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C26 C28 H29 CONECT C30 3 C22 C31 C34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 S33 H32 CONECT S33 2 C32 C34 CONECT C34 3 C30 S33 C35 CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 H37 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13D 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 O19 CONECT H21 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H37 1 O37 END HET DN1 70 HETSYN DN1 PEPTIDOMIMETIC INHIBITOR HETNAM DN1 3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-CARBOXY(HYDROXY)MET HETNAM 2 DN1 HYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}A HETNAM 3 DN1 MINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHE HETNAM 4 DN1 NE-2-CARBOXYLIC ACID FORMUL DN1 C26 H31 F2 N3 O7 S1 RESIDUE DN2 70 CONECT N1 3 C2 C24 H1 CONECT C2 4 N1 C1 C22 C23 CONECT C1 3 C2 O2 N3 CONECT O2 1 C1 CONECT N3 3 C1 C4 H3 CONECT C4 4 N3 C5 C9 H4 CONECT C5 4 C4 C8 H5C1 H5C2 CONECT C6 4 C8 H6C1 H6C2 H6C3 CONECT C7 4 C8 H7C1 H7C2 H7C3 CONECT C8 4 C5 C6 C7 H8 CONECT C9 3 C4 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 F15 F16 H14 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C17 4 C12 C18 O21 H17 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT O21 2 C17 H21 CONECT C22 4 C2 C30 H221 H222 CONECT C23 4 C2 C25 H231 H232 CONECT C24 3 N1 C25 C26 CONECT C25 3 C23 C24 C27 CONECT C26 3 C24 C29 H26 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C26 C28 H29 CONECT C30 3 C22 C31 C34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 S33 H32 CONECT S33 2 C32 C34 CONECT C34 3 C30 S33 C35 CONECT C35 3 C34 O36 O37 CONECT O36 2 C35 H36 CONECT O37 1 C35 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 O19 CONECT H21 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H36 1 O36 END HET DN2 70 HETSYN DN2 PEPTIDOMIMETIC INHIBITOR HETNAM DN2 3-({(2S)-2-[({(1S)-1-[({(1S)-1-[(R)-CARBOXY(HYDROXY)MET HETNAM 2 DN2 HYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}A HETNAM 3 DN2 MINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHE HETNAM 4 DN2 NE-2-CARBOXYLIC ACID FORMUL DN2 C26 H31 F2 N3 O7 S1 RESIDUE DNC 18 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 N1 C4 CONECT N1 3 C3 O3 O4 CONECT O3 1 N1 CONECT O4 1 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N2 C6 CONECT N2 3 C5 O5 O6 CONECT O5 1 N2 CONECT O6 1 N2 CONECT C6 3 C1 C5 H6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H6 1 C6 END HET DNC 18 HETNAM DNC 3,5-DINITROCATECHOL FORMUL DNC C6 H4 N2 O6 RESIDUE DND 71 CONECT PN 4 O11 O12 O3P O5D CONECT O11 1 PN CONECT O12 2 PN HPNO CONECT O3P 2 PN PA CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H5N1 H5N2 CONECT C4D 4 C5D O4D C3D H4N1 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3NC CONECT O3D 2 C3D H3NO CONECT C2D 4 C3D O2D C1D H2B CONECT O2D 2 C2D H2'O CONECT C1D 4 O4D C2D N1N H1NC CONECT N1N 3 C1D C6N C2N CONECT C6N 3 N1N C5N H6NC CONECT C5N 3 C6N C4N H5NC CONECT C4N 3 C5N C3N H4NC CONECT C3N 3 C4N C2N C7N CONECT C2N 3 N1N C3N H2NC CONECT C7N 3 C3N O7N O8N CONECT O7N 2 C7N H7NO CONECT O8N 1 C7N CONECT PA 4 O3P O13 O14 O5B CONECT O13 1 PA CONECT O14 2 PA HPAO CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B HB4 CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3AC CONECT O3B 2 C3B HB3 CONECT C2B 4 C3B O2B C1B HB2 CONECT O2B 2 C2B HBO CONECT C1B 4 O4B C2B N9A HB1 CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2AC CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8AC CONECT N6A 3 C6A HN61 HN62 CONECT HPNO 1 O12 CONECT H5N1 1 C5D CONECT H5N2 1 C5D CONECT H4N1 1 C4D CONECT H3NC 1 C3D CONECT H3NO 1 O3D CONECT H2B 1 C2D CONECT H2'O 1 O2D CONECT H1NC 1 C1D CONECT H6NC 1 C6N CONECT H5NC 1 C5N CONECT H4NC 1 C4N CONECT H2NC 1 C2N CONECT H7NO 1 O7N CONECT HPAO 1 O14 CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT HB4 1 C4B CONECT H3AC 1 C3B CONECT HB3 1 O3B CONECT HB2 1 C2B CONECT HBO 1 O2B CONECT HB1 1 C1B CONECT H2AC 1 C2A CONECT H8AC 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A END HET DND 71 HETSYN DND DEAMIDO-NAD+ HETNAM DND NICOTINIC ACID ADENINE DINUCLEOTIDE FORMUL DND C21 H27 N6 O15 P2 1+ RESIDUE DNE 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HO1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO1 1 OXT END HET DNE 22 HETNAM DNE D-NORLEUCINE FORMUL DNE C6 H13 N1 O2 RESIDUE DNF 17 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT O41 1 N4 CONECT O42 1 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET DNF 17 HETNAM DNF 2,4-DINITROPHENOL FORMUL DNF C6 H4 N2 O5 RESIDUE DNG 24 CONECT C1 3 O1 N H1 CONECT O1 1 C1 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET DNG 24 HETNAM DNG N-FORMYL-D-NORLEUCINE FORMUL DNG C7 H13 N1 O3 RESIDUE DNH 22 CONECT C7 4 C8 C5 H71 H72 CONECT C8 4 C7 C6 H81 H82 CONECT C3 4 C4 C5 N1 H3 CONECT C4 4 C3 C6 N2 H4 CONECT C5 4 C7 C3 H51 H52 CONECT C6 4 C8 C4 H61 H62 CONECT N1 3 C3 H11 H12 CONECT N2 3 C4 H21 H22 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DNH 22 HETNAM DNH 1R,2R-DIAMINOCYCLOHEXANE FORMUL DNH C6 H14 N2 RESIDUE DNJ 24 CONECT C1 4 C2 N5 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N5 3 C1 C5 HN5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN5 1 N5 END HET DNJ 24 HETNAM DNJ 1-DEOXY-NOJIRIMYCIN FORMUL DNJ C6 H13 N1 O4 RESIDUE DNL 21 CONECT CA 4 C CB HA2 HA CONECT C 3 CA O H CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT HA2 1 CA CONECT HA 1 CA CONECT H 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET DNL 21 HETSYN DNL ALPHA-DEAMINO-LYSINAL HETNAM DNL 6-AMINO-HEXANAL FORMUL DNL C6 H13 N1 O1 RESIDUE DNM 25 CONECT C1 4 N HC1 HC2 HC3 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HO1 CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO1 1 OXT END HET DNM 25 HETNAM DNM N-METHYL-D-NORLEUCINE FORMUL DNM C7 H15 N1 O2 RESIDUE DNN 33 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 N7 H7 CONECT C8 4 C7 C9 N8 H8 CONECT C9 4 C8 H91 H92 H93 CONECT N7 3 C7 HN71 HN72 CONECT N8 3 C8 HN81 HN82 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET DNN 33 HETNAM DNN 7,8-DIAMINO-NONANOIC ACID FORMUL DNN C9 H20 N2 O2 RESIDUE DNP 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA NG HB2 HB3 CONECT NG 4 CB HG1 HG2 HG3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 NG CONECT HG2 1 NG CONECT HG3 1 NG CONECT HXT 1 OXT END HET DNP 16 HETNAM DNP 3-AMINO-ALANINE FORMUL DNP C3 H9 N2 O2 1+ RESIDUE DNQ 20 CONECT O1 1 C1 CONECT O2 1 C2 CONECT C1 3 O1 C2 N1 CONECT C2 3 O2 C1 N2 CONECT N1 2 C1 C3 CONECT N2 2 C2 C4 CONECT C3 3 N1 C4 C5 CONECT C4 3 N2 C3 C6 CONECT C5 3 C3 C7 H51 CONECT C6 3 C4 C8 H61 CONECT C7 3 C5 C8 N3 CONECT C8 3 C6 C7 N4 CONECT N3 3 C7 O3 O5 CONECT N4 3 C8 O4 O6 CONECT O3 1 N3 CONECT O4 1 N4 CONECT O5 1 N3 CONECT O6 1 N4 CONECT H51 1 C5 CONECT H61 1 C6 END HET DNQ 20 HETSYN DNQ DNQX HETNAM DNQ 6,7-DINITROQUINOXALINE-2,3-DIONE FORMUL DNQ C8 H2 N4 O6 RESIDUE DNR 35 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET DNR 35 HETNAM DNR 2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE FORMUL DNR C9 H15 N3 O7 P1 1+ RESIDUE DNS 51 CONECT C1 4 N1 H11A H12 H13 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H21 H22 H23 CONECT C3 3 N1 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 S C9 CONECT S 4 C8 OA OB NZ CONECT OA 1 S CONECT OB 1 S CONECT NZ 3 S CE HZ CONECT CE 4 NZ CD HE3 HE2 CONECT CD 4 CE CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT O 1 C CONECT N 3 CA H H2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C3 C7 C11 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HZ 1 NZ CONECT HE3 1 CE CONECT HE2 1 CE CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO 1 OXT CONECT H 1 N CONECT H2 1 N CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET DNS 51 HETSYN DNS DANSYLLYSINE; DNS-LYSINE; N(EPSILON)-DANSYL-L-LYSINE HETNAM DNS N~6~-{[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}-L-LYSINE FORMUL DNS C18 H25 N3 O4 S1 RESIDUE DNT 38 CONECT C13 4 C12 H131 H132 H133 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C10 C6 H7 CONECT C10 4 C7 H101 H102 H103 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C6 C4 H5 CONECT N4 3 C4 O61 O41 CONECT O61 1 N4 CONECT O41 1 N4 CONECT N6 3 C2 O62 O42 CONECT O62 1 N6 CONECT O42 1 N6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 END HET DNT 38 HETNAM DNT 2-[1-METHYLHEXYL]-4,6-DINITROPHENOL FORMUL DNT C13 H18 N2 O5 RESIDUE DO2 21 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT OE1 1 CE CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 3 OE1 CD HE1 CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HXT 1 OXT END HET DO2 21 HETNAM DO2 2-AMINO-6-OXO-HEXANOIC ACID FORMUL DO2 C6 H11 N1 O3 RESIDUE DO3 60 CONECT N1 3 C1 C8 C10 CONECT N2 3 C2 C3 C12 CONECT N3 3 C4 C5 C14 CONECT N4 3 C6 C7 C16 CONECT O1 2 C9 HO1 CONECT O3 2 C11 HO3 CONECT O5 2 C13 HO5 CONECT O7 2 C15 HO7 CONECT C1 4 N1 C2 HC11 HC12 CONECT C2 4 N2 C1 HC21 HC22 CONECT C3 4 N2 C4 HC31 HC32 CONECT C4 4 N3 C3 HC41 HC42 CONECT C5 4 N3 C6 HC51 HC52 CONECT C6 4 N4 C5 HC61 HC62 CONECT C7 4 N4 C8 HC71 HC72 CONECT C8 4 N1 C7 HC81 HC82 CONECT C9 3 O1 C10 O2 CONECT C10 4 N1 C9 H101 H102 CONECT C11 3 O3 C12 O4 CONECT C12 4 N2 C11 H121 H122 CONECT C13 3 O5 C14 O6 CONECT C14 4 N3 C13 H141 H142 CONECT C15 4 O7 C16 C17 HA CONECT C16 4 N4 C15 H161 H162 CONECT C17 4 C15 H171 H172 H173 CONECT O2 1 C9 CONECT O4 1 C11 CONECT O6 1 C13 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET DO3 60 HETNAM DO3 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECAN HETNAM 2 DO3 E 1,4,7-TRIACETIC ACID FORMUL DO3 C17 H32 N4 O7 RESIDUE DO8 35 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT C2 4 C1 C3 O6 O2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O H81 H82 CONECT P1 4 O2P O3P O O1P CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O 2 C8 P1 CONECT O1P 1 P1 CONECT O2 2 C2 HO2 CONECT H1A 1 O1A CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO2 1 O2 END HET DO8 35 HETNAM DO8 3-DEOXY-D-MANNO-2-OCTULOSONATE-8-PHOSPHATE FORMUL DO8 C8 H15 O11 P1 RESIDUE DOA 40 CONECT N 3 CA H H2 CONECT CA 4 N C2 HA1 HA2 CONECT C2 4 CA C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 CA2 H101 H102 CONECT CA2 4 C10 C HA21 HA22 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HXT 1 OXT END HET DOA 40 HETNAM DOA 12-AMINO-DODECANOIC ACID FORMUL DOA C12 H25 N1 O2 RESIDUE DOB 17 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT HO2' 1 O2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET DOB 17 HETNAM DOB 2,4-DIHYDROXYBENZOIC ACID FORMUL DOB C7 H6 O4 RESIDUE DOC 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET DOC 33 HETNAM DOC 2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL DOC C9 H14 N3 O6 P1 RESIDUE DOD 3 CONECT O 2 D1 D2 CONECT D1 1 O CONECT D2 1 O END HET DOD 3 HETNAM DOD DEUTERATED WATER FORMUL DOD O1 RESIDUE DOE 84 CONECT C1 4 C2 C17 N1 HC1 CONECT C2 4 C1 N2 HC21 HC22 CONECT C3 4 C4 N2 HC31 HC32 CONECT C4 4 C3 N3 HC41 HC42 CONECT C5 4 C6 N3 HC51 HC52 CONECT C6 4 C5 N4 HC61 HC62 CONECT C7 4 C8 N4 HC71 HC72 CONECT C8 4 C7 N1 HC81 HC82 CONECT C9 4 C10 N1 HC91 HC92 CONECT C10 3 C9 O1 O2 CONECT C11 4 C12 N2 H111 H112 CONECT C12 3 C11 O3 O4 CONECT C13 4 C14 N3 H131 H132 CONECT C14 3 C13 O5 O6 CONECT C15 4 C16 N4 H151 H152 CONECT C16 3 C15 O7 O8 CONECT C17 4 C1 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N5 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C25 N5 O9 CONECT C25 4 C24 S1 H251 H252 CONECT C26 4 C27 S1 H261 H262 CONECT C27 4 C26 O10 H271 H272 CONECT N1 3 C1 C8 C9 CONECT N2 3 C2 C3 C11 CONECT N3 3 C4 C5 C13 CONECT N4 3 C6 C7 C15 CONECT N5 3 C21 C24 HN5 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT O3 1 C12 CONECT O4 2 C12 HO1 CONECT O5 1 C14 CONECT O6 2 C14 HO4 CONECT O7 1 C16 CONECT O8 2 C16 HO3 CONECT O9 1 C24 CONECT O10 2 C27 H10 CONECT S1 2 C25 C26 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN5 1 N5 CONECT H10 1 O10 CONECT HO1 1 O4 CONECT HO2 1 O2 CONECT HO3 1 O8 CONECT HO4 1 O6 END HET DOE 84 HETNAM DOE (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4 HETNAM 2 DOE ,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE FORMUL DOE C27 H41 N5 O10 S1 RESIDUE DOF 71 CONECT C1 4 C2 C17 N1 HC1 CONECT C2 4 C1 N2 HC21 HC22 CONECT C3 4 C4 N2 HC31 HC32 CONECT C4 4 C3 N3 HC41 HC42 CONECT C5 4 C6 N3 HC51 HC52 CONECT C6 4 C5 N4 HC61 HC62 CONECT C7 4 C8 N4 HC71 HC72 CONECT C8 4 C7 N1 HC81 HC82 CONECT C9 4 C10 N1 HC91 HC92 CONECT C10 3 C9 O1 O2 CONECT C11 4 C12 N2 H111 H112 CONECT C12 3 C11 O3 O4 CONECT C13 4 C14 N3 H131 H132 CONECT C14 3 C13 O5 O6 CONECT C15 4 C16 N4 H151 H152 CONECT C16 3 C15 O7 O8 CONECT C17 4 C1 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N5 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT N1 3 C1 C8 C9 CONECT N2 3 C2 C3 C11 CONECT N3 3 C4 C5 C13 CONECT N4 3 C6 C7 C15 CONECT N5 3 C21 O9 O10 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT O3 1 C12 CONECT O4 2 C12 HO3 CONECT O5 1 C14 CONECT O6 2 C14 HO1 CONECT O7 1 C16 CONECT O8 2 C16 HO4 CONECT O9 1 N5 CONECT O10 1 N5 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO1 1 O6 CONECT HO2 1 O2 CONECT HO3 1 O4 CONECT HO4 1 O8 END HET DOF 71 HETNAM DOF (S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N, HETNAM 2 DOF N',N'',N'''-TETRAACETATE FORMUL DOF C23 H33 N5 O10 RESIDUE DOG 62 CONECT O23 1 C23 CONECT C23 3 O23 C22 O21 CONECT C22 3 C23 C20 H22 CONECT O21 2 C23 C21 CONECT C21 4 O21 C20 H211 H212 CONECT C20 3 C22 C21 C17 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 H181 H182 H183 CONECT C12 4 C13 O12 C11 H12 CONECT O12 2 C12 H12O CONECT C14 4 C13 C15 O14 C8 CONECT C15 4 C16 C14 H151 H152 CONECT O14 2 C14 H14O CONECT C8 4 C14 C7 C9 HC8 CONECT C7 4 C8 C6 HC71 HC72 CONECT C9 4 C8 C11 C10 HC9 CONECT C11 4 C12 C9 H111 H112 CONECT C10 4 C9 C19 C5 C1 CONECT C19 4 C10 H191 H192 H193 CONECT C5 4 C10 C6 C4 HC5 CONECT C6 4 C7 C5 HC61 HC62 CONECT C4 4 C5 C3 HC41 HC42 CONECT C3 4 C4 O32 C2 HC3 CONECT O32 2 C3 H32O CONECT C2 4 C3 C1 HC21 HC22 CONECT C1 4 C10 C2 HC11 HC12 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H12 1 C12 CONECT H12O 1 O12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14O 1 O14 CONECT HC8 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC3 1 C3 CONECT H32O 1 O32 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 END HET DOG 62 HETSYN DOG 4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCL HETSYN 2 DOG OPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE HETNAM DOG DIGOXIGENIN FORMUL DOG C23 H34 O5 RESIDUE DOH 17 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG OG1 HB CONECT CG 3 CB OD1 OD2 CONECT OG1 2 CB HG1 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HD2 1 OD2 END HET DOH 17 HETNAM DOH BETA-HYDROXY ASPARTIC ACID FORMUL DOH C4 H7 N1 O5 RESIDUE DOI 40 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA H3A CONECT O5' 2 PA C5' CONECT P6 4 O16 O26 O36 O6 CONECT O16 1 P6 CONECT O26 2 P6 H26 CONECT O36 2 P6 H36 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 P6 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H2A 1 O2A CONECT H3A 1 O3A CONECT H26 1 O26 CONECT H36 1 O36 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET DOI 40 HETSYN DOI 2'-DEOXY-IMP HETNAM DOI 9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 DOI -6-(PHOSPHONOOXY)-9H-PURINE FORMUL DOI C10 H14 N4 O10 P2 RESIDUE DOL 98 CONECT O7 1 C6 CONECT C6 3 O7 N5 C8 CONECT N5 3 C6 C4 C1 CONECT C4 4 N5 C3 HC41 HC42 CONECT C3 4 C4 C2 HC31 HC3A CONECT C2 4 C3 S39 C1 HC2 CONECT S39 4 C2 O41 O40 C42 CONECT O41 1 S39 CONECT O40 1 S39 CONECT C42 4 S39 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 C47 C45 CONECT C47 4 N44 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT C45 4 N44 C46 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT C1 4 N5 C2 C37 HC1 CONECT C8 3 C6 C12 N9 CONECT C12 3 C8 O11 HC12 CONECT O11 2 C12 C10 CONECT N9 2 C8 C10 CONECT C10 3 O11 N9 C13 CONECT C13 4 C10 C14 H131 H132 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 O18 C19 HC17 CONECT O18 2 C17 HO18 CONECT C19 3 C17 C20 HC19 CONECT C20 3 C19 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 HC22 CONECT C23 3 C22 C24 HC23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 HN25 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 3 C26 C29 HC28 CONECT C29 3 C28 C30 HC29 CONECT C30 4 C29 C31 C32 HC30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 C33 O36 HC32 CONECT C33 4 C32 C35 C34 HC33 CONECT C35 4 C33 H351 H352 H353 CONECT C34 4 C33 H341 H342 H343 CONECT O36 2 C32 C37 CONECT C37 3 C1 O36 O38 CONECT O38 1 C37 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC31 1 C3 CONECT HC3A 1 C3 CONECT HC2 1 C2 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HC1 1 C1 CONECT HC12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC17 1 C17 CONECT HO18 1 O18 CONECT HC19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN25 1 N25 CONECT HC28 1 C28 CONECT HC29 1 C29 CONECT HC30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET DOL 98 HETSYN DOL DALFOPRISTIN HETNAM DOL 5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROP HETNAM 2 DOL YL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23 HETNAM 3 DOL .2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8 HETNAM 4 DOL ,14,23-TETRAONE FORMUL DOL C34 H50 N4 O9 S1 RESIDUE DOM 44 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET DOM 44 HETNAM DOM 2'-DEOXYMALTOSE FORMUL DOM C12 H22 O10 RESIDUE DON 23 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA C1E HB2 HB3 CONECT C1E 4 CB C1D H1E1 H1E2 CONECT C1D 3 C1E O1J C1C CONECT O1J 1 C1D CONECT C1C 4 C1D N1B H1C1 H1C2 CONECT N1B 2 C1C N1A CONECT N1A 2 N1B H1A1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H1A1 1 N1A END HET DON 23 HETSYN DON (S)-2-AMINO-6-DIAZENYL-5-OXOHEXANOIC ACID HETNAM DON 6-DIAZENYL-5-OXO-L-NORLEUCINE FORMUL DON C6 H11 N3 O3 RESIDUE DOP 56 CONECT P 4 O1 O1' O2 O3 CONECT O1 2 P C1 CONECT O1' 2 P C1' CONECT O2 2 P HO2 CONECT O3 1 P CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET DOP 56 HETNAM DOP DIOCTYLPHOSPHATE FORMUL DOP C16 H35 O4 P1 RESIDUE DOQ 43 CONECT OAD 1 CAQ CONECT CAQ 3 OAD OAG CAS CONECT OAG 2 CAQ HAG CONECT CAS 4 CAQ CAB CAK HAS CONECT CAB 4 CAS HAB1 HAB2 HAB3 CONECT CAK 3 CAS CAI HAK CONECT CAI 3 CAK CAJ HAI CONECT CAJ 3 CAI CAP HAJ CONECT CAP 3 CAJ CAA CAT CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAT 4 CAP CAL CB HAT CONECT CAL 4 CAT N HAL1 HAL2 CONECT N 3 CAL CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT CB 4 CAT CA CG HB CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT HAG 1 OAG CONECT HAS 1 CAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAT 1 CAT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HN 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 END HET DOQ 43 HETSYN DOQ (2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-ME HETSYN 2 DOQ THYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID; DO HETSYN 3 DOQ MOIC ACID HETNAM DOQ (2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1 HETNAM 2 DOQ ,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID FORMUL DOQ C15 H21 N1 O6 RESIDUE DOR 17 CONECT O2 1 C2 CONECT C2 3 O2 N1 N3 CONECT N1 3 C2 C6 HN1 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 C7 H6 CONECT C7 3 C6 O72 O71 CONECT O72 2 C7 H72 CONECT O71 1 C7 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H72 1 O72 END HET DOR 17 HETSYN DOR DIHYDROOROTIC ACID HETNAM DOR (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID FORMUL DOR C5 H6 N2 O4 RESIDUE DOS 71 CONECT N2 3 OS C3 C7 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 4 N2 C6 C8 H77 CONECT C8 4 C7 C9 N13 H88 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 OS C8 C12 CONECT N26 3 OS C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N26 C30 C32 H331 CONECT C32 4 C31 C33 N37 H332 CONECT C33 4 C32 C34 H33A H33B CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 OS C32 C36 CONECT CG 4 CD2 ND1 HG1 HG2 CONECT CD2 4 CG NE2 HD21 HD22 CONECT ND1 3 OS CG CE1 CONECT CE1 4 ND1 NE2 HE11 HE12 CONECT NE2 3 CD2 CE1 HE21 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H77 1 C7 CONECT H88 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C31 CONECT H332 1 C32 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 NE2 END HET DOS 71 HETNAM DOS DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) FORMUL DOS C23 H41 N6 Os1 2+ RESIDUE DOT 60 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG HOG1 CONECT O2G 1 PG CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5B CONECT C5B 4 O5' C4B H5'1 H5'2 CONECT C4B 4 C5B O4' C3B H4B CONECT O4' 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B C' CONECT C2B 4 C3B C1B H2'1 H2'2 CONECT C1B 4 O4' C2B N9 H1' CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C' 3 O3' O1' C1' CONECT O1' 1 C' CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' H2B H2D CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HOG1 1 O1G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H1' 1 C1B CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H2B 1 N2' CONECT H2D 1 N2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET DOT 60 HETNAM DOT 3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE FORMUL DOT C17 H21 N6 O13 P3 RESIDUE DOX 14 CONECT C1 4 C2 O2 H11 H12 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H31 H32 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 END HET DOX 14 HETNAM DOX DIOXANE FORMUL DOX C4 H8 O2 RESIDUE DOZ 12 CONECT ZN 2 N2 O4 CONECT N2 3 ZN C6 C8 CONECT O4 2 ZN H4 CONECT C6 4 N2 H61 H62 H63 CONECT C8 4 N2 H81 H82 H83 CONECT H4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET DOZ 12 HETSYN DOZ zinc hydroxide dimethylazanide HETNAM DOZ (dimethylamino)(hydroxy)zinc' FORMUL DOZ C2 H7 N1 O1 Zn1 RESIDUE DP1 44 CONECT NH2 2 CZ HH2 CONECT CZ 3 NH2 NH1 NE CONECT NH1 3 CZ NO HH1 CONECT NO 3 NH1 O2 O3 CONECT O2 1 NO CONECT O3 1 NO CONECT NE 3 CZ CD HNE CONECT CD 4 NE CG HD1 HD2 CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O N' CONECT O 1 C CONECT N' 3 C CA' HN' CONECT CA' 4 N' C' CB' HA' CONECT C' 3 CA' O' N1' CONECT O' 1 C' CONECT N1' 3 C' H1'1 H1'2 CONECT CB' 4 CA' C1 HB'1 HB'2 CONECT C1 4 CB' N1 H11 H12 CONECT N1 3 C1 HN11 HN12 CONECT HH2 1 NH2 CONECT HH1 1 NH1 CONECT HNE 1 NE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN' 1 N' CONECT HA' 1 CA' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET DP1 44 HETNAM DP1 L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE FORMUL DP1 C10 H22 N8 O4 RESIDUE DP2 52 CONECT N1 3 O2 O3 NH1 CONECT O2 2 N1 HO2 CONECT O3 2 N1 HO3 CONECT N 3 CA C' HN CONECT CA 4 N C CB HA CONECT C 3 CA N2 O CONECT N2 3 C HN21 HN22 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 N1 CZ HH1 CONECT NH2 2 CZ HH2 CONECT N' 3 CA' HN'1 HN'2 CONECT CA' 4 N' C' CB' HA' CONECT C' 3 N CA' O' CONECT O' 1 C' CONECT CB' 4 CA' CG' HB'1 HB'2 CONECT CG' 4 CB' CD' HG'1 HG'2 CONECT CD' 4 CG' CE' HD'1 HD'2 CONECT CE' 4 CD' NZ' HE'1 HE'2 CONECT NZ' 3 CE' HZ'1 HZ'2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN 1 N CONECT HA 1 CA CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HN'1 1 N' CONECT HN'2 1 N' CONECT HA' 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HZ'1 1 NZ' CONECT HZ'2 1 NZ' END HET DP2 52 HETSYN DP2 D-LYSINE-D-NITROARGININE AMIDE HETNAM DP2 L-LYSYL-N~5~-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL HETNAM 2 DP2 ]-L-ORNITHINAMIDE FORMUL DP2 C12 H28 N8 O4 RESIDUE DP3 38 CONECT N2' 3 C2' H2'1 H2'2 CONECT C2' 4 N2' C1' H11 H12 CONECT C1' 4 C2' N1' H1'1 H1'2 CONECT N1' 3 C1' C H1' CONECT C 4 N1' CA H1 H2 CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ HH2 CONECT NH1 3 CZ NO HH1 CONECT NO 3 NH1 O2 O3 CONECT O2 1 NO CONECT O3 1 NO CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H11 1 C2' CONECT H12 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1' 1 N1' CONECT H1 1 C CONECT H2 1 C CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH2 1 NH2 CONECT HH1 1 NH1 END HET DP3 38 HETNAM DP3 N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITRO HETNAM 2 DP3 GUANIDINE FORMUL DP3 C8 H21 N7 O2 RESIDUE DP4 40 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 SI CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 4 SI HC71 HC72 HC73 CONECT C8 4 SI HC81 HC82 HC83 CONECT SI 4 C4 C7 C8 C9 CONECT C9 4 SI C10 C13 HC9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N1 H111 H112 CONECT C12 4 C13 N1 H121 H122 CONECT C13 4 C9 C12 H131 H132 CONECT N1 4 C11 C12 O1 C14 CONECT O1 1 N1 CONECT C14 4 N1 H141 H142 H143 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DP4 40 HETSYN DP4 TRANS-2-(DIMETHYLPHENYLSILANYL)-PIPERIDINE-1-OXIDE HETNAM DP4 TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE FORMUL DP4 C14 H23 N1 O1 Si1 RESIDUE DP5 66 CONECT C1A 4 C2A O5A S4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A S4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT S4A 2 C4A HS4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O5B S4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B S4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT S4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 4 C2C S1C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C S4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT S1C 2 C1C HS1C CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT S4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HS4A 1 S4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HS1C 1 S1C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C END HET DP5 66 HETNAM DP5 1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMER HETNAM 2 DP5 CAPTO-BETA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMERCAPTO-BETA HETNAM 3 DP5 -D-GLUCOPYRANOSE FORMUL DP5 C18 H32 O12 S4 RESIDUE DP6 32 CONECT C3A 4 C3 H3A1 H3A2 H3A3 CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 C3 HO3A CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB HO3B CONECT PB 4 O1B O2B O3B O6 CONECT O6 2 PB PA CONECT PA 4 O1A O2A O6 O5 CONECT O5 2 PA C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C3A O3A C4 C2 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3A3 1 C3A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET DP6 32 HETNAM DP6 (3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL] HETNAM 2 DP6 OXY}-3-METHYLPENTANOIC ACID FORMUL DP6 C6 H14 O10 P2 RESIDUE DP7 66 CONECT C1 4 B2 C3 N1 H1 CONECT B2 3 C1 O1 O2 CONECT C3 4 C1 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N2 H51 H52 CONECT C6 3 N2 N3 N4 CONECT C7 4 C8 C9 N5 H7 CONECT C8 3 C7 N1 O3 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N5 H111 H112 CONECT C12 3 C14 N5 O4 CONECT C13 4 C14 C21 H131 H132 CONECT C14 4 C12 C13 N6 H14 CONECT C15 3 C16 N6 O5 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 C22 CONECT C22 3 C17 C21 H22 CONECT N1 3 C1 C8 HN1 CONECT N2 3 C5 C6 HN2 CONECT N3 3 C6 HN31 HN32 CONECT N4 2 C6 HN4 CONECT N5 3 C7 C11 C12 CONECT N6 3 C14 C15 HN6 CONECT O1 2 B2 HO1 CONECT O2 2 B2 HO2 CONECT O3 1 C8 CONECT O4 1 C12 CONECT O5 1 C15 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET DP7 66 HETNAM DP7 AC-(D)PHE-PRO-BOROARG-OH FORMUL DP7 C21 H33 B1 N6 O5 RESIDUE DP9 45 CONECT NH2 2 CZ HH2 CONECT CZ 3 NH2 NH1 NE CONECT NH1 3 CZ NO HH1 CONECT NO 3 NH1 O2 O3 CONECT O2 1 NO CONECT O3 1 NO CONECT NE 3 CZ CD HNE CONECT CD 4 NE CG HD1 HD2 CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O N2' CONECT O 1 C CONECT N2' 3 C CG' H2' CONECT CG' 4 N2' CD' CB' HG' CONECT CD' 4 CG' N' HD'1 HD'2 CONECT N' 3 CD' CA' HN' CONECT CA' 4 N' C' CB' HA' CONECT C' 3 CA' O' N1' CONECT O' 1 C' CONECT N1' 3 C' H1'1 H1'2 CONECT CB' 4 CG' CA' HB'1 HB'2 CONECT HH2 1 NH2 CONECT HH1 1 NH1 CONECT HNE 1 NE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H2' 1 N2' CONECT HG' 1 CG' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HN' 1 N' CONECT HA' 1 CA' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HB'1 1 CB' CONECT HB'2 1 CB' END HET DP9 45 HETNAM DP9 L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE FORMUL DP9 C11 H22 N8 O4 RESIDUE DPA 34 CONECT C1 3 C2 O1 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N7 CONECT C8 3 C9 N7 O8 CONECT C9 3 C8 C10 O9 CONECT C10 3 C9 H101 H102 CONECT C11 4 O4 H111 H112 H113 CONECT C12 4 O5 H121 H122 H123 CONECT C13 4 O9 H131 H132 H133 CONECT N7 3 C7 C8 HN7 CONECT O1 1 C1 CONECT O4 2 C4 C11 CONECT O5 2 C5 C12 CONECT O8 1 C8 CONECT O9 2 C9 C13 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN7 1 N7 END HET DPA 34 HETNAM DPA 4,5-DIMETHOXY-N-(2'-METHOXYPROPENOYL ANTHRANILATE) FORMUL DPA C13 H15 N1 O5 RESIDUE DPB 47 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C12 C8 C6' CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C2 3 N1 N3 O2 CONECT N1 3 C2 C6 C1' CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 C5M CONECT C4 3 C5 N3 O4 CONECT N3 3 C2 C4 H3 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' C6' CONECT C6' 4 C7 O5' O3' P CONECT O3' 2 C3' C6' CONECT P 4 C6' OP2 OP1 OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET DPB 47 HETSYN DPB DPB-T HETNAM DPB (S)-1-[2'-DEOXY-3',5'-O-(1-PHOSPHONO)BENZYLIDENE-B-D-TH HETNAM 2 DPB REO-PENTOFURANOSYL]THYMINE FORMUL DPB C17 H19 N2 O8 P1 RESIDUE DPC 55 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 NE H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 3 C6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C81 C9 CONECT C81 4 N8 C82 H811 H812 CONECT C82 4 C81 CG H821 H822 CONECT CG 3 C82 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C9 4 N8 C91 H91 H92 CONECT C91 4 C9 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT NE 3 C4 HNE1 HNE2 CONECT HO1 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H91 1 C9 CONECT H92 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT HNE1 1 NE CONECT HNE2 1 NE END HET DPC 55 HETNAM DPC 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5, HETNAM 2 DPC 6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID FORMUL DPC C20 H27 N3 O5 RESIDUE DPD 86 CONECT C11 3 C12 C16 C1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 3 C22 C26 C1 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C1 4 C11 C21 C2 H1 CONECT C2 4 C1 C3 H22A H21 CONECT C3 4 C2 N4 H32A H31 CONECT N4 3 C3 C5 H4 CONECT C5 4 N4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 N8 H72 H71 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C19 C31 H9 CONECT C19 4 C9 H193 H192 H191 CONECT C31 3 C9 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 O3 CONECT C34 3 C33 C35 O4 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT O3 2 C33 C41 CONECT C41 4 O3 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 H443 H442 H441 CONECT O4 2 C34 C51 CONECT C51 4 O4 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 H532 H531 CONECT C54 4 C53 H543 H542 H541 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H22A 1 C2 CONECT H21 1 C2 CONECT H32A 1 C3 CONECT H31 1 C3 CONECT H4 1 N4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H532 1 C53 CONECT H531 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 END HET DPD 86 HETNAM DPD N-(3,3,-DIPHENYLPROPYL)-N'-[1-R-(2 3,4-BIS-BUTOXYPHENYL HETNAM 2 DPD )-ETHYL]-PROPYLENEDIAMINE FORMUL DPD C34 H48 N2 O2 RESIDUE DPE 42 CONECT C1 4 C2 P H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT P 4 C1 O1P O2P HP1 CONECT O1P 1 P CONECT O2P 2 P CM CONECT CM 4 O2P HM1 HM2 HM3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HP1 1 P END HET DPE 42 HETNAM DPE N-UNDECANYLPHOSPHONATE METHYL ESTER GROUP FORMUL DPE C12 H27 O2 P1 RESIDUE DPG 155 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O6 H41 H42 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 O8 H61 H62 CONECT C11 4 C12 O1 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT C41 4 C42 O2 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H541 H542 H543 CONECT C55 4 C53 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H591 H592 H593 CONECT C60 4 C58 H601 H602 H603 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 P1 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 C4 P1 CONECT O7 2 C5 HO7 CONECT O8 2 C6 P2 CONECT O9 1 P2 CONECT O10 2 P2 HO0 CONECT O11 2 P2 HO1 CONECT P1 4 O3 O4 O5 O6 CONECT P2 4 O8 O9 O10 O11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H58 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HO0 1 O10 CONECT HO1 1 O11 END HET DPG 155 HETSYN DPG DPHPG HETNAM DPG PHOSPHORIC ACID 2,3-BIS-(3,7,11,15-TETRAMETHYL-HEXADECY HETNAM 2 DPG LOXY)-PROPYL ESTER 2-HYDROXO-3-PHOSPHONOOXY-PROPYL ESTE HETNAM 3 DPG R FORMUL DPG C46 H96 O11 P2 RESIDUE DPH 24 CONECT CM 4 CA HM1 HM2 HM3 CONECT CA 4 CM CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET DPH 24 HETNAM DPH DEAMINO-METHYL-PHENYLALANINE FORMUL DPH C10 H12 O2 RESIDUE DPI 196 CONECT C1 4 N2 HC1 HC2 HC3 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 C6 HA CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT C6 4 C3 C7 HC61 HC62 CONECT C7 4 C6 C8 C9 HC7 CONECT C8 4 C7 HA1 HB2 HD3 CONECT C9 4 C7 HB1 HD2 HE3 CONECT CL1 1 C19 CONECT N10 3 C4 C11 HN01 CONECT C11 4 N10 C12 C14 HC11 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT C14 4 C11 O15 C16 HC41 CONECT O15 2 C14 HO51 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 HC71 CONECT C18 3 C16 C20 HC81 CONECT C19 3 CL1 C17 C21 CONECT C20 3 C18 C21 HC02 CONECT C21 3 C19 C20 O22 CONECT O22 2 C21 C40 CONECT N24 3 C12 C25 HN42 CONECT C25 4 N24 C26 C28 HC52 CONECT C26 3 C25 O27 N32 CONECT O27 1 C26 CONECT N32 3 C26 C33 HN23 CONECT C33 4 N32 C34 C36 HC33 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT C36 3 C33 C37 C38 CONECT C37 3 C36 C39 HC73 CONECT C38 3 C36 C40 HC83 CONECT C39 3 C37 C41 O66 CONECT C40 3 O22 C38 C41 CONECT C41 3 C39 C40 O42 CONECT O42 2 C41 C2D CONECT N43 3 C34 C44 HN34 CONECT C44 4 N43 C45 C47 HC44 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 HC84 CONECT C49 3 C47 C51 HC94 CONECT C50 3 C48 C52 C73 CONECT C51 3 C49 C52 HC15 CONECT C52 3 C50 C51 O53 CONECT O53 2 C52 HO35 CONECT N54 3 C45 C55 HN45 CONECT C55 4 N54 C56 C58 HC55 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT C58 4 C55 O59 C60 HC85 CONECT O59 2 C58 C1' CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 HC16 CONECT C62 3 C60 C64 HC26 CONECT C63 3 C61 C65 HC36 CONECT C64 3 C62 C65 HC46 CONECT C65 3 C63 C64 O66 CONECT O66 2 C39 C65 CONECT N68 3 C56 C69 HN86 CONECT C69 4 N68 C70 C72 HC96 CONECT C70 3 C69 O71 O80 CONECT O71 2 C70 HO17 CONECT C72 3 C69 C73 C74 CONECT C73 3 C50 C72 C75 CONECT C74 3 C72 C77 HC47 CONECT C75 3 C73 C76 O79 CONECT C76 3 C75 C77 HC67 CONECT C77 3 C74 C76 O78 CONECT O78 2 C77 HO87 CONECT O79 2 C75 HO97 CONECT O80 1 C70 CONECT C1' 4 O59 C2' O6' HC'1 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' C7' N8' CONECT C4' 4 C3' C5' O9' HC'4 CONECT C5' 4 C4' O6' C1D HC'5 CONECT O6' 2 C1' C5' CONECT C7' 4 C3' H7'1 H7'2 H7'3 CONECT N8' 3 C3' H8'1 H8'2 CONECT O9' 2 C4' HO'9 CONECT C1D 4 C5' H1'1 H1'2 H1'3 CONECT C2D 4 O42 C3D O7' HC'2 CONECT C3D 4 C2D C4D O8' HC'3 CONECT C4D 4 C3D C5D O9D HCA4 CONECT C5D 4 C4D C6' O1A HCA5 CONECT C6' 4 C5D O7' C2A HC'6 CONECT O7' 2 C2D C6' CONECT O8' 2 C3D C4A CONECT O9D 2 C4D HOA9 CONECT O1A 2 C5D HOA1 CONECT C4A 4 O8' C5A O9A HCAA CONECT C5A 4 C4A C6A O1B HCAB CONECT C6A 4 C5A C7A O2B HCA6 CONECT C7A 4 C6A C8A O3B HCA7 CONECT C8A 4 C7A O9A C4B HCA8 CONECT O9A 2 C4A C8A CONECT O1B 2 C5A HOB1 CONECT O2B 2 C6A HOB2 CONECT O3B 2 C7A HOB3 CONECT C4B 4 C8A H4B1 H4B2 H4B3 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 H311 H312 CONECT C2A 4 C6' O3A H2A1 H2A2 CONECT O3A 2 C2A HOA3 CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 CONECT HN2 1 N2 CONECT HA 1 C3 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT HA1 1 C8 CONECT HB2 1 C8 CONECT HD3 1 C8 CONECT HB1 1 C9 CONECT HD2 1 C9 CONECT HE3 1 C9 CONECT HN01 1 N10 CONECT HC11 1 C11 CONECT HC41 1 C14 CONECT HO51 1 O15 CONECT HC71 1 C17 CONECT HC81 1 C18 CONECT HC02 1 C20 CONECT HN42 1 N24 CONECT HC52 1 C25 CONECT HN23 1 N32 CONECT HC33 1 C33 CONECT HC73 1 C37 CONECT HC83 1 C38 CONECT HN34 1 N43 CONECT HC44 1 C44 CONECT HC84 1 C48 CONECT HC94 1 C49 CONECT HC15 1 C51 CONECT HO35 1 O53 CONECT HN45 1 N54 CONECT HC55 1 C55 CONECT HC85 1 C58 CONECT HC16 1 C61 CONECT HC26 1 C62 CONECT HC36 1 C63 CONECT HC46 1 C64 CONECT HN86 1 N68 CONECT HC96 1 C69 CONECT HO17 1 O71 CONECT HC47 1 C74 CONECT HC67 1 C76 CONECT HO87 1 O78 CONECT HO97 1 O79 CONECT HC'1 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HC'4 1 C4' CONECT HC'5 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H8'1 1 N8' CONECT H8'2 1 N8' CONECT HO'9 1 O9' CONECT H1'1 1 C1D CONECT H1'2 1 C1D CONECT H1'3 1 C1D CONECT HC'2 1 C2D CONECT HC'3 1 C3D CONECT HCA4 1 C4D CONECT HCA5 1 C5D CONECT HC'6 1 C6' CONECT HOA9 1 O9D CONECT HOA1 1 O1A CONECT HCAA 1 C4A CONECT HCAB 1 C5A CONECT HCA6 1 C6A CONECT HCA7 1 C7A CONECT HCA8 1 C8A CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT HOA3 1 O3A END HET DPI 196 HETNAM DPI DECAPLANIN FORMUL DPI C72 H86 Cl1 N9 O28 RESIDUE DPK 33 CONECT C12 3 C11 H121 H122 CONECT C11 3 C12 C10 H11 CONECT C10 4 C11 N9 H101 H102 CONECT N9 3 C10 C9N C8 CONECT C9N 4 N9 H9N1 H9N2 H9N3 CONECT C8 4 N9 C8C C7 H8 CONECT C8C 4 C8 H8C1 H8C2 H8C3 CONECT C7 4 C8 C1 H7C1 H7C2 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9N1 1 C9N CONECT H9N2 1 C9N CONECT H9N3 1 C9N CONECT H8 1 C8 CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H8C3 1 C8C CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET DPK 33 HETSYN DPK N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMI HETSYN 2 DPK NE HETNAM DPK DEPRENYL FORMUL DPK C13 H19 N1 RESIDUE DPL 16 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD OG1 CONECT CD 4 N CG HD3 HD2 CONECT OG1 1 CG CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD3 1 CD CONECT HD2 1 CD CONECT HXT 1 OXT END HET DPL 16 HETNAM DPL 4-OXOPROLINE FORMUL DPL C5 H7 N1 O3 RESIDUE DPM 54 CONECT C1A 3 C2A CHA NA CONECT C2A 3 C1A C3A C5A CONECT C3A 3 C2A C4A C7A CONECT C4A 4 C3A NA CHB H4A CONECT C5A 4 C2A C6A H5A1 H5A2 CONECT C6A 3 C5A O1A O2A CONECT C7A 4 C3A C8A H7A1 H7A2 CONECT C8A 4 C7A C9A H8A1 H8A2 CONECT C9A 3 C8A O3A O4A CONECT CHA 4 C1A HCA1 HCA2 HCA3 CONECT NA 2 C1A C4A CONECT O1A 1 C6A CONECT O2A 2 C6A HOA2 CONECT O3A 1 C9A CONECT O4A 2 C9A HOA4 CONECT C1B 3 C2B CHB NB CONECT C2B 3 C1B C3B C5B CONECT C3B 3 C2B C4B C7B CONECT C4B 4 C3B NB H4B1 H4B2 CONECT C5B 4 C2B C6B H5B1 H5B2 CONECT C6B 3 C5B O1B O2B CONECT C7B 4 C3B C8B H7B1 H7B2 CONECT C8B 4 C7B C9B H8B1 H8B2 CONECT C9B 3 C8B O3B O4B CONECT CHB 4 C4A C1B HCB1 HCB2 CONECT NB 2 C1B C4B CONECT O1B 1 C6B CONECT O2B 2 C6B HOB2 CONECT O3B 1 C9B CONECT O4B 2 C9B HOB4 CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT HCA1 1 CHA CONECT HCA2 1 CHA CONECT HCA3 1 CHA CONECT HOA2 1 O2A CONECT HOA4 1 O4A CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT HCB1 1 CHB CONECT HCB2 1 CHB CONECT HOB2 1 O2B CONECT HOB4 1 O4B END HET DPM 54 HETSYN DPM DIPYRROMETHANE COFACTOR HETNAM DPM 3-{2-[4-(2-CARBOXY-ETHYL)-3-CARBOXYMETHYL-5H-PYRROL-2-Y HETNAM 2 DPM LMETHYL]-4-CARBOXYMETHYL-5-METHYL-2H-PYRROL-3-YL}-PROPI HETNAM 3 DPM ONIC ACID FORMUL DPM C20 H24 N2 O8 RESIDUE DPN 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET DPN 23 HETNAM DPN D-PHENYLALANINE FORMUL DPN C9 H11 N1 O2 RESIDUE DPO 9 CONECT P1 4 O1 O2 O3 O4 CONECT O1 1 P1 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O4 2 P1 P2 CONECT P2 4 O4 O5 O6 O7 CONECT O5 1 P2 CONECT O6 1 P2 CONECT O7 1 P2 END HET DPO 9 HETNAM DPO DIPHOSPHATE FORMUL DPO O7 P2 4- RESIDUE DPP 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA NG HB2 HB3 CONECT NG 3 CB HG1 HG2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 NG CONECT HG2 1 NG CONECT HXT 1 OXT END HET DPP 15 HETNAM DPP DIAMMINOPROPANOIC ACID FORMUL DPP C3 H8 N2 O2 RESIDUE DPR 17 CONECT N 3 CA CD H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET DPR 17 HETNAM DPR D-PROLINE FORMUL DPR C5 H9 N1 O2 RESIDUE DPS 65 CONECT N1 3 C1 C15 C18 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT N7 3 C23 C27 HN7 CONECT C8 4 N C20 C9 H8 CONECT C10 3 C12 C19 H10 CONECT C11 4 C7 C13 C16 H11 CONECT C12 3 C10 C14 H12 CONECT O1 1 S CONECT O2 1 S CONECT C1 3 N1 C2 C6 CONECT C6 3 C5 C1 H6 CONECT S 4 C4 O1 O2 N CONECT C7 4 C11 C18 H71 H72 CONECT C13 4 C11 C15 H131 H132 CONECT C15 4 N1 C13 H151 H152 CONECT C18 4 N1 C7 H181 H182 CONECT C14 3 C12 C16 H14 CONECT C16 3 C11 C14 C17 CONECT C17 3 C16 C19 H17 CONECT C19 3 C10 C17 H19 CONECT N 3 C8 S HN CONECT C20 4 C8 C28 H201 H202 CONECT C9 3 C8 O3 O4 CONECT O3 1 C9 CONECT O4 2 C9 HO4 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 N7 C22 C24 CONECT C24 3 C23 C25 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 N7 C28 H27 CONECT C28 3 C20 C24 C27 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN 1 N CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO4 1 O4 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET DPS 65 HETNAM DPS 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZEN HETNAM 2 DPS ESULFONYLAMINO]-PROPIONIC ACID FORMUL DPS C28 H29 N3 O4 S1 RESIDUE DPT 28 CONECT N1 2 C2 C1A CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A C11 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 C7 C10 CONECT C7 3 C6A C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C10 CONECT C10 3 C6A N10 C1A CONECT C1A 3 N1 C4A C10 CONECT C11 4 C4 H111 H112 H113 CONECT C12 4 C7 H121 H122 H123 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET DPT 28 HETNAM DPT 4,7-DIMETHYL-[1,10]PHENANTHROLINE FORMUL DPT C14 H12 N2 RESIDUE DPU 41 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA OI1 OI2 CONECT OI1 2 C HO1 CONECT OI2 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD CZ HE1 HE2 CONECT CZ 4 CE CH N1 HZ CONECT CH 4 CZ CS N2 HH CONECT CS 4 CH HS1 HS2 HS3 CONECT N1 3 CZ CN1 HN1 CONECT N2 3 CH HN21 HN22 CONECT CN1 3 N1 O12 O1B CONECT O12 1 CN1 CONECT O2B 1 PB CONECT PB 4 O2B O1B O3B O2A CONECT O1B 2 CN1 PB CONECT O3B 2 PB HO3 CONECT O2A 2 PB HO2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO1 1 OI1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ 1 CZ CONECT HH 1 CH CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3B CONECT HO2 1 O2A END HET DPU 41 HETNAM DPU MIXED CARBAMIC PHOSPHORIC ACID ANHYDRIDE OF 7,8-DIAMINO HETNAM 2 DPU NONANIC ACID FORMUL DPU C10 H21 N2 O7 P1 RESIDUE DPX 46 CONECT C4 3 C5 C15 N3 CONECT C5 3 C4 C16 S1 CONECT O21 2 P19 HOL CONECT O22 2 P23 P19 CONECT O26 2 P23 HOQ CONECT O25 1 P23 CONECT O24 2 P23 HOO CONECT P23 4 O22 O26 O25 O24 CONECT P19 4 O21 O22 O20 O18 CONECT O20 1 P19 CONECT O18 2 P19 C17 CONECT C17 4 O18 C16 H171 H172 CONECT C16 4 C5 C17 O27 H16 CONECT C15 4 C4 H151 H152 H153 CONECT N3 3 C4 C6 HN3 CONECT O27 2 C16 HOR CONECT S1 2 C5 HS1 CONECT C6 4 N3 C7 H61 H62 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 N9 N13 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 C14 CONECT N11 2 C10 C12 CONECT C12 3 C7 N11 H12 CONECT N13 3 C8 HND1 HND2 CONECT C14 4 C10 H141 H142 H143 CONECT HOL 1 O21 CONECT HOQ 1 O26 CONECT HOO 1 O24 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN3 1 N3 CONECT HOR 1 O27 CONECT HS1 1 S1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H12 1 C12 CONECT HND1 1 N13 CONECT HND2 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DPX 46 HETNAM DPX MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-AMINO] HETNAM 2 DPX -2-HYDROXY-3-MERCAPTO-PENT-3-ENYL-PHOSPHONO} ESTER FORMUL DPX C11 H20 N4 O8 P2 S1 RESIDUE DPY 38 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C7 N3 CONECT C7 3 C2 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 H72 CONECT N3 2 C2 C4 CONECT C4 3 N3 C8 C5 CONECT C8 3 C4 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 H82 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H72 1 O72 CONECT H82 1 O82 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT HOP3 1 O3P END HET DPY 38 HETNAM DPY 2-DEOXYRIBOFURANOSYL-PYRIDINE-2,6-DICARBOXYLIC ACID-5'- HETNAM 2 DPY MONOPHOSPHATE FORMUL DPY C12 H14 N1 O10 P1 RESIDUE DPZ 22 CONECT N1 3 C2 N12 H1 CONECT C2 3 N1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 N14 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 N1 C10 H12 CONECT N13 3 C7 H131 H132 CONECT N14 3 C5 H141 H142 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H12 1 N12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 N14 CONECT H142 1 N14 END HET DPZ 22 HETNAM DPZ 3,5-DIAMINOPHTHALHYDRAZIDE FORMUL DPZ C8 H8 N4 O2 RESIDUE DQA 23 CONECT C1 4 C2 C6 C O6 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 O5 CONECT C6 4 C1 C5 H61 H62 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT O5 1 C5 CONECT O6 2 C1 HO6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO6 1 O6 END HET DQA 23 HETSYN DQA 3-DEHYDROQUINIC ACID HETNAM DQA 1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID FORMUL DQA C7 H10 O6 RESIDUE DQB 50 CONECT C11 3 C12 C16 N10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C14 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N10 3 C11 C9 H10 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 NA2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C4A OA4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT OA4 1 C4 CONECT NA2 3 C2 HA21 HA22 CONECT C9 4 N10 C6 H91 H92 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 CONECT H10 1 N10 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT H91 1 C9 CONECT H92 1 C9 END HET DQB 50 HETNAM DQB 4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)METHY HETNAM 2 DQB L]AMINO}BENZOYL)AMINO]BUTANOIC ACID FORMUL DQB C20 H21 N5 O4 RESIDUE DQH 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 4 C9 C11 O27 H10 CONECT C11 4 C10 C14 O12 H11 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 O23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O23 2 C18 H23 CONECT O24 2 C17 H24 CONECT O27 2 C10 H27 CONECT O29 2 C6 H29 CONECT O30 2 C2 H30 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H23 1 O23 CONECT H24 1 O24 CONECT H27 1 O27 CONECT H29 1 O29 CONECT H30 1 O30 END HET DQH 34 HETSYN DQH (2R,3R)-TRANS-DIHYDROQUERCETIN HETNAM DQH (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DI HETNAM 2 DQH HYDRO-4H-CHROMEN-4-ONE FORMUL DQH C15 H12 O7 RESIDUE DQN 24 CONECT C1 3 O1 C2 C6 CONECT O1 1 C1 CONECT C2 3 C1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 C3M C4 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C1 C5 C6M CONECT C6M 4 C6 H6M1 H6M2 H6M3 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6M1 1 C6M CONECT H6M2 1 C6M CONECT H6M3 1 C6M END HET DQN 24 HETNAM DQN DUROQUINONE FORMUL DQN C10 H12 O2 RESIDUE DQO 53 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 N11 CONECT N9 3 C4 C40 C44 CONECT C10 3 C2 C20 C24 CONECT N11 3 C6 C12 C19 CONECT C12 3 N11 N13 O18 CONECT N13 3 C12 C14 H13 CONECT C14 4 C1 N13 H141 H142 CONECT O18 1 C12 CONECT C19 3 N11 C28 C32 CONECT C20 3 C10 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 F37 CONECT C23 3 C22 C24 H23 CONECT C24 3 C10 C23 F36 CONECT C28 3 C19 C29 CL39 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C19 C31 CL38 CONECT F36 1 C24 CONECT F37 1 C22 CONECT CL38 1 C32 CONECT CL39 1 C28 CONECT C40 4 N9 C41 H401 H402 CONECT C41 4 C40 N42 H411 H412 CONECT N42 3 C41 C43 H421 CONECT C43 4 N42 C44 H431 H432 CONECT C44 4 N9 C43 H441 H442 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 N42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 END HET DQO 53 HETNAM DQO 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZ HETNAM 2 DQO IN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE FORMUL DQO C24 H20 Cl2 F2 N4 O1 RESIDUE DQQ 24 CONECT N1 3 C1 C4 HN1 CONECT C1 4 N1 C2 C5 H1 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 N1 C3 C6 H4 CONECT C5 4 C1 O3 H51 H52 CONECT C6 4 C4 O4 H61 H62 CONECT O1 2 C2 HO1 CONECT O2 2 C3 HO2 CONECT O3 2 C5 HO3 CONECT O4 2 C6 HO4 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DQQ 24 HETNAM DQQ 2,5-DIDEOXY-2,5-IMINO-D-MANNITOL FORMUL DQQ C6 H13 N1 O4 RESIDUE DQR 66 CONECT C1 4 C2 O1 O5 H1 CONECT C10 4 C20 O10 H101 H102 CONECT C11 4 C21 O11 H111 H112 CONECT C2 4 C1 C3 O2 H7 CONECT C20 4 C10 C30 O1 O20 CONECT C21 4 C11 C31 O10 O21 CONECT C3 4 C2 C4 O3 H8 CONECT C30 4 C20 C40 O30 H30 CONECT C31 4 C21 C41 O31 H31 CONECT C4 4 C3 C5 O4 H9 CONECT C40 4 C30 C50 O40 H40 CONECT C41 4 C31 C51 O41 H41 CONECT C5 4 C4 C6 O5 H5 CONECT C50 4 C40 C60 O20 H50 CONECT C51 4 C41 C61 O21 H51 CONECT C6 4 C5 O6 H61A H62 CONECT C60 4 C50 O60 H601 H602 CONECT C61 4 C51 O61 H611 H612 CONECT O1 2 C1 C20 CONECT O10 2 C10 C21 CONECT O11 2 C11 H11 CONECT O2 2 C2 HO2 CONECT O20 2 C20 C50 CONECT O21 2 C21 C51 CONECT O3 2 C3 HO3 CONECT O30 2 C30 H3 CONECT O31 2 C31 H6 CONECT O4 2 C4 HO4 CONECT O40 2 C40 H2 CONECT O41 2 C41 H4 CONECT O5 2 C1 C5 CONECT O60 2 C60 H60 CONECT O61 2 C61 H61 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C2 CONECT H8 1 C3 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H9 1 C4 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H5 1 C5 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H61A 1 C6 CONECT H62 1 C6 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H11 1 O11 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H3 1 O30 CONECT H6 1 O31 CONECT HO4 1 O4 CONECT H2 1 O40 CONECT H4 1 O41 CONECT H60 1 O60 CONECT H61 1 O61 CONECT HO6 1 O6 END HET DQR 66 HETSYN DQR 1-KESTOSE HETNAM DQR ALPHA-D-FRUCTOFURANOSYL-ALPHA-D-FRUCTOFURANOSYL-ALPHA-D HETNAM 2 DQR -GLUCOPYRANOSIDE FORMUL DQR C18 H32 O16 RESIDUE DQU 21 CONECT C6 3 N4 C1 C5 CONECT N4 3 C6 HN41 HN42 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 2 C8 C7 CONECT C7 3 N1 O1 C4 CONECT O1 2 C7 HO1 CONECT C4 3 C3 C7 C5 CONECT C5 3 C6 C4 H5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O1 CONECT H5 1 C5 END HET DQU 21 HETSYN DQU 2,6-DIAMINOQUINAZOLIN-4(3H)-ONE HETNAM DQU 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE FORMUL DQU C8 H8 N4 O1 RESIDUE DR0 33 CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT CAI 4 CAJ CAH HAI1 HAI2 CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF NAD HAE1 HAE2 CONECT NAD 4 CAE CAC CAK CAB CONECT CAC 4 NAD HAC1 HAC2 HAC3 CONECT CAK 4 NAD HAK1 HAK2 HAK3 CONECT CAB 4 NAD OAA HAB1 HAB2 CONECT OAA 2 CAB HAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAA 1 OAA END HET DR0 33 HETNAM DR0 N-(HYDROXYMETHYL)-N,N-DIMETHYLHEXAN-1-AMINIUM FORMUL DR0 C9 H22 N1 O1 1+ RESIDUE DR1 30 CONECT C1 3 C2 C17 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C17 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 N8 C15 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 C15 CONECT C15 3 C7 C14 N16 CONECT N16 3 C15 C17 C18 CONECT C17 3 C1 C5 N16 CONECT C18 4 N16 H181 H182 H183 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET DR1 30 HETSYN DR1 CRYPTOLEPINE HETNAM DR1 5-METHYL-5H-INDOLO[3,2-B]QUINOLINE FORMUL DR1 C16 H12 N2 RESIDUE DR2 71 CONECT OAZ 2 CBV HAZ CONECT CBV 4 OAZ CBS CBU HBV CONECT CBS 4 CBV NAX CBI HBS CONECT NAX 3 CBS CBF HAX CONECT CBF 3 NAX CAB OAD CONECT CAB 4 CBF HAB1 HAB2 HAB3 CONECT OAD 1 CBF CONECT CBI 4 CBS OAH OBA HBI CONECT OAH 2 CBI HAH CONECT OBA 2 CBI CBK CONECT CBK 4 OBA CAV CBU HBK CONECT CAV 4 CBK OAG HAV1 HAV2 CONECT OAG 2 CAV HAG CONECT CBU 4 CBV CBK O1' HBU CONECT O1' 2 CBU C1' CONECT C1' 4 O1' O5' C2' H1' CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' H6' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H1 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' CBQ CONECT CBQ 4 O2' OBB CBO HBQ CONECT OBB 2 CBQ CBH CONECT CBH 4 OBB CAC CBL HBH CONECT CAC 4 CBH HAC1 HAC2 HAC3 CONECT CBL 4 CBH OAI CBN HBL CONECT OAI 2 CBL HAI CONECT CBN 4 CBL OAK CBO HBN CONECT OAK 2 CBN HAK CONECT CBO 4 CBQ CBN OAL HBO CONECT OAL 2 CBO HAL CONECT HAZ 1 OAZ CONECT HBV 1 CBV CONECT HBS 1 CBS CONECT HAX 1 NAX CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBI 1 CBI CONECT HAH 1 OAH CONECT HBK 1 CBK CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAG 1 OAG CONECT HBU 1 CBU CONECT H1' 1 C1' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6' 1 O6' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT HBQ 1 CBQ CONECT HBH 1 CBH CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBL 1 CBL CONECT HAI 1 OAI CONECT HBN 1 CBN CONECT HAK 1 OAK CONECT HBO 1 CBO CONECT HAL 1 OAL END HET DR2 71 HETSYN DR2 H TYPE II TRISACCHARIDE HETNAM DR2 6-DEOXY-ALPHA-L-IDOPYRANOSYL-(1->2)-ALPHA-D-GLUCOPYRANO HETNAM 2 DR2 SYL-(1->4)-2-(ACETYLAMINO)-2-DEOXY-BETA-L-GULOPYRANOSE FORMUL DR2 C20 H35 N1 O15 RESIDUE DR3 73 CONECT OAL 2 CBO HAL CONECT CBO 4 OAL CBN CBQ HBO CONECT CBN 4 CBO OAK CBL HBN CONECT OAK 2 CBN HAK CONECT CBL 4 CBN OAI CBH HBL CONECT OAI 2 CBL HAI CONECT CBH 4 CBL CAC OBB HBH CONECT CAC 4 CBH HAC1 HAC2 HAC3 CONECT OBB 2 CBH CBQ CONECT CBQ 4 CBO OBB O2' HBQ CONECT O2' 2 CBQ C2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' H1 CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' H6' CONECT O5' 2 C5' C1' CONECT C1' 4 C2' O5' O1' H1' CONECT O1' 2 C1' CBV CONECT CBV 4 O1' CBU CBS HBV CONECT CBU 4 CBV OAE CBK HBU CONECT OAE 2 CBU HAE CONECT CBK 4 CBU CAV OBA HBK CONECT CAV 4 CBK OAG HAV1 HAV2 CONECT OAG 2 CAV HAG CONECT OBA 2 CBK CBI CONECT CBI 4 OBA OAH CBS HBI CONECT OAH 2 CBI HAH CONECT CBS 4 CBV CBI NAX HBS CONECT NAX 3 CBS CBF HAX CONECT CBF 4 NAX CAB OAD HBF CONECT CAB 4 CBF HAB1 HAB2 HAB3 CONECT OAD 2 CBF HAD CONECT HAL 1 OAL CONECT HBO 1 CBO CONECT HBN 1 CBN CONECT HAK 1 OAK CONECT HBL 1 CBL CONECT HAI 1 OAI CONECT HBH 1 CBH CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBQ 1 CBQ CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6' 1 O6' CONECT H1' 1 C1' CONECT HBV 1 CBV CONECT HBU 1 CBU CONECT HAE 1 OAE CONECT HBK 1 CBK CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAG 1 OAG CONECT HBI 1 CBI CONECT HAH 1 OAH CONECT HBS 1 CBS CONECT HAX 1 NAX CONECT HBF 1 CBF CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAD 1 OAD END HET DR3 73 HETSYN DR3 H TYPE I TRISACCHARIDE HETNAM DR3 6-DEOXY-ALPHA-L-GLUCOPYRANOSYL-(1->2)-BETA-D-GULOPYRANO HETNAM 2 DR3 SYL-(1->3)-2-DEOXY-2-[(1-HYDROXYETHYL)AMINO]-ALPHA-L-TA HETNAM 3 DR3 LOPYRANOSE FORMUL DR3 C20 H37 N1 O15 RESIDUE DR4 54 CONECT CAA 4 OAP HAA1 HAA2 HAA3 CONECT OAP 2 CAA CAS CONECT CAS 3 OAP OAB CAO CONECT OAB 1 CAS CONECT CAO 4 CAS CAL HAO1 HAO2 CONECT CAL 4 CAO CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAH HAJ1 HAJ2 CONECT CAH 4 CAJ CAG HAH1 HAH2 CONECT CAG 4 CAH CAI HAG1 HAG2 CONECT CAI 4 CAG CAK HAI1 HAI2 CONECT CAK 4 CAI CAM HAK1 HAK2 CONECT CAM 4 CAK O1 HAM1 HAM2 CONECT O1 2 CAM C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET DR4 54 HETSYN DR4 GALACTOSE GREASE HETNAM DR4 METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE FORMUL DR4 C16 H30 O8 RESIDUE DR5 48 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 CAX CONECT CAX 4 O1 CAS CAU HAX CONECT CAS 4 CAX OAH CAR HAS CONECT OAH 2 CAS HAH CONECT CAR 4 CAS OAG CAV HAR CONECT OAG 2 CAR HAG CONECT CAV 4 CAR OAK OAM HAV CONECT OAK 2 CAV CAA CONECT CAA 4 OAK HAA1 HAA2 HAA3 CONECT OAM 2 CAV CAU CONECT CAU 4 CAX OAM CAJ HAU CONECT CAJ 4 CAU OAC HAJ1 HAJ2 CONECT OAC 2 CAJ HAC CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HAX 1 CAX CONECT HAS 1 CAS CONECT HAH 1 OAH CONECT HAR 1 CAR CONECT HAG 1 OAG CONECT HAV 1 CAV CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAU 1 CAU CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAC 1 OAC END HET DR5 48 HETSYN DR5 BETA-METHYLLACTOSIDE HETNAM DR5 METHYL 4-O-L-GLUCOPYRANOSYL-ALPHA-L-RIBO-HEXOPYRANOSIDE FORMUL DR5 C13 H24 O11 RESIDUE DR6 247 CONECT CAA 4 CAT HA1 HA2 HA3 CONECT CAT 4 CAA CAS CAZ CAU CONECT CAS 4 CAT H1S H2S H3SA CONECT CAZ 4 CAT H1ZA H2ZA H3Z CONECT CAU 4 CAT CAV H1UA H2UA CONECT CAV 4 CAU CAB CBA CAW CONECT CAB 4 CAV H1B H2B H3B CONECT CBA 4 CAV HB1 HB2 HB3 CONECT CAW 3 CAV CAX CAC CONECT CAX 3 CAW CAY H1XA CONECT CAY 3 CAX CAE H1Y CONECT CAC 3 CAW CAD H1C CONECT CAD 3 CAC CAE H1D CONECT CAE 3 CAY CAD OAF CONECT OAF 2 CAE CAG CONECT CAG 4 OAF CAH H1G H2G CONECT CAH 4 CAG OAI H1 H2 CONECT OAI 2 CAH CAJ CONECT CAJ 4 OAI CAK H1J H2J CONECT CAK 4 CAJ OAL HK H2KA CONECT OAL 2 CAK CAM CONECT CAM 4 OAL CAN H1M H2M CONECT CAN 4 CAM OAO H1NA H2NA CONECT OAO 2 CAN CAP CONECT CAP 4 OAO CAQ H1P H2P CONECT CAQ 4 CAP OAR H1QA H2QA CONECT OAR 2 CAQ CA1 CONECT CA1 4 OAR CA2 H11 H12 CONECT CA2 4 CA1 OA3 H21 H22 CONECT OA3 2 CA2 CA4 CONECT CA4 4 OA3 CA5 H14 H24 CONECT CA5 4 CA4 OA6 H15 H25 CONECT OA6 2 CA5 CA7 CONECT CA7 4 OA6 CA8 H17 H27 CONECT CA8 4 CA7 OBA H18 H28 CONECT OBA 2 CA8 CBB CONECT CBB 4 OBA CBC HAB HBB CONECT CBC 4 CBB OBD HAC HBC CONECT OBD 2 CBC CBE CONECT CBE 4 OBD CBF H1E H2E CONECT CBF 4 CBE OBG H1F H2F CONECT OBG 2 CBF CBH CONECT CBH 4 OBG CBI H1H H2H CONECT CBI 4 CBH OBJ H1I H2I CONECT OBJ 2 CBI CBK CONECT CBK 4 OBJ CBL H1K H2K CONECT CBL 4 CBK OBM H1L H2L CONECT OBM 2 CBL CBN CONECT CBN 4 OBM CBO H1N H2N CONECT CBO 4 CBN OBP H1O H2O CONECT OBP 2 CBO CBQ CONECT CBQ 4 OBP CBR H1Q H2Q CONECT CBR 4 CBQ OBS H1R H2R CONECT OBS 2 CBR CBT CONECT CBT 4 OBS CBU H1T H2T CONECT CBU 4 CBT OBV H1U H2U CONECT OBV 2 CBU CBW CONECT CBW 4 OBV CBX H1W H2W CONECT CBX 4 CBW OBY H1X H2X CONECT OBY 2 CBX CBZ CONECT CBZ 4 OBY CCA H1Z H2Z CONECT CCA 4 CBZ OCB H4A H5A CONECT OCB 2 CCA CCC CONECT CCC 4 OCB CCD HC4 HC5 CONECT CCD 4 CCC OCE H4D H5D CONECT OCE 2 CCD CCF CONECT CCF 4 OCE CCG H3F H4F CONECT CCG 4 CCF OCH H3G H4G CONECT OCH 2 CCG CCI CONECT CCI 4 OCH CCJ H3I H4I CONECT CCJ 4 CCI OCK H3J H4J CONECT OCK 2 CCJ CCL CONECT CCL 4 OCK CCM H3L H4L CONECT CCM 4 CCL OCN H3M H4M CONECT OCN 2 CCM CCO CONECT CCO 4 OCN CCP H3O H4O CONECT CCP 4 CCO OCQ H3P H4P CONECT OCQ 2 CCP CCR CONECT CCR 4 OCQ CCS H3R H4R CONECT CCS 4 CCR OCT H3S H4S CONECT OCT 2 CCS CCU CONECT CCU 4 OCT CCV H3U H4U CONECT CCV 4 CCU OCW H3V H4V CONECT OCW 2 CCV CCX CONECT CCX 4 OCW CCY H3X H3Y CONECT CCY 4 CCX OCZ HCY1 HCY2 CONECT OCZ 2 CCY CDA CONECT CDA 4 OCZ CDB H6A H6B CONECT CDB 4 CDA ODC HDA1 HDA2 CONECT ODC 2 CDB CDD CONECT CDD 4 ODC CDE HDB1 HDB2 CONECT CDE 4 CDD ODF HDC1 HDC2 CONECT ODF 2 CDE CDG CONECT CDG 4 ODF CDH HDD1 HDD2 CONECT CDH 4 CDG ODI HZH1 HZH2 CONECT ODI 2 CDH CDJ CONECT CDJ 4 ODI CDK HDE1 HDE2 CONECT CDK 4 CDJ ODL HDF1 HDF2 CONECT ODL 2 CDK CDM CONECT CDM 4 ODL CDN HDG1 HDG2 CONECT CDN 4 CDM ODO HDH1 HDH2 CONECT ODO 2 CDN CDP CONECT CDP 4 ODO CDQ HDI1 HDI2 CONECT CDQ 4 CDP ODR HDJ1 HDJ2 CONECT ODR 2 CDQ HDK1 CONECT HA1 1 CAA CONECT HA2 1 CAA CONECT HA3 1 CAA CONECT H1S 1 CAS CONECT H2S 1 CAS CONECT H3SA 1 CAS CONECT H1ZA 1 CAZ CONECT H2ZA 1 CAZ CONECT H3Z 1 CAZ CONECT H1UA 1 CAU CONECT H2UA 1 CAU CONECT H1B 1 CAB CONECT H2B 1 CAB CONECT H3B 1 CAB CONECT HB1 1 CBA CONECT HB2 1 CBA CONECT HB3 1 CBA CONECT H1XA 1 CAX CONECT H1Y 1 CAY CONECT H1C 1 CAC CONECT H1D 1 CAD CONECT H1G 1 CAG CONECT H2G 1 CAG CONECT H1 1 CAH CONECT H2 1 CAH CONECT H1J 1 CAJ CONECT H2J 1 CAJ CONECT HK 1 CAK CONECT H2KA 1 CAK CONECT H1M 1 CAM CONECT H2M 1 CAM CONECT H1NA 1 CAN CONECT H2NA 1 CAN CONECT H1P 1 CAP CONECT H2P 1 CAP CONECT H1QA 1 CAQ CONECT H2QA 1 CAQ CONECT H11 1 CA1 CONECT H12 1 CA1 CONECT H21 1 CA2 CONECT H22 1 CA2 CONECT H14 1 CA4 CONECT H24 1 CA4 CONECT H15 1 CA5 CONECT H25 1 CA5 CONECT H17 1 CA7 CONECT H27 1 CA7 CONECT H18 1 CA8 CONECT H28 1 CA8 CONECT HAB 1 CBB CONECT HBB 1 CBB CONECT HAC 1 CBC CONECT HBC 1 CBC CONECT H1E 1 CBE CONECT H2E 1 CBE CONECT H1F 1 CBF CONECT H2F 1 CBF CONECT H1H 1 CBH CONECT H2H 1 CBH CONECT H1I 1 CBI CONECT H2I 1 CBI CONECT H1K 1 CBK CONECT H2K 1 CBK CONECT H1L 1 CBL CONECT H2L 1 CBL CONECT H1N 1 CBN CONECT H2N 1 CBN CONECT H1O 1 CBO CONECT H2O 1 CBO CONECT H1Q 1 CBQ CONECT H2Q 1 CBQ CONECT H1R 1 CBR CONECT H2R 1 CBR CONECT H1T 1 CBT CONECT H2T 1 CBT CONECT H1U 1 CBU CONECT H2U 1 CBU CONECT H1W 1 CBW CONECT H2W 1 CBW CONECT H1X 1 CBX CONECT H2X 1 CBX CONECT H1Z 1 CBZ CONECT H2Z 1 CBZ CONECT H4A 1 CCA CONECT H5A 1 CCA CONECT HC4 1 CCC CONECT HC5 1 CCC CONECT H4D 1 CCD CONECT H5D 1 CCD CONECT H3F 1 CCF CONECT H4F 1 CCF CONECT H3G 1 CCG CONECT H4G 1 CCG CONECT H3I 1 CCI CONECT H4I 1 CCI CONECT H3J 1 CCJ CONECT H4J 1 CCJ CONECT H3L 1 CCL CONECT H4L 1 CCL CONECT H3M 1 CCM CONECT H4M 1 CCM CONECT H3O 1 CCO CONECT H4O 1 CCO CONECT H3P 1 CCP CONECT H4P 1 CCP CONECT H3R 1 CCR CONECT H4R 1 CCR CONECT H3S 1 CCS CONECT H4S 1 CCS CONECT H3U 1 CCU CONECT H4U 1 CCU CONECT H3V 1 CCV CONECT H4V 1 CCV CONECT H3X 1 CCX CONECT H3Y 1 CCX CONECT HCY1 1 CCY CONECT HCY2 1 CCY CONECT H6A 1 CDA CONECT H6B 1 CDA CONECT HDA1 1 CDB CONECT HDA2 1 CDB CONECT HDB1 1 CDD CONECT HDB2 1 CDD CONECT HDC1 1 CDE CONECT HDC2 1 CDE CONECT HDD1 1 CDG CONECT HDD2 1 CDG CONECT HZH1 1 CDH CONECT HZH2 1 CDH CONECT HDE1 1 CDJ CONECT HDE2 1 CDJ CONECT HDF1 1 CDK CONECT HDF2 1 CDK CONECT HDG1 1 CDM CONECT HDG2 1 CDM CONECT HDH1 1 CDN CONECT HDH2 1 CDN CONECT HDI1 1 CDP CONECT HDI2 1 CDP CONECT HDJ1 1 CDQ CONECT HDJ2 1 CDQ CONECT HDK1 1 ODR END HET DR6 247 HETSYN DR6 OCTYLPHENOXYPOLYETHOXYETHANOL, ALKYLPHENOL-HYDROXYPOLYO HETSYN 2 DR6 XYETHEYLENE, TRITON X-305, ANAPOE-305 HETNAM DR6 ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDR HETNAM 2 DR6 OXY-POLY(OXY-1,2-ETHANEDIYL) FORMUL DR6 C74 H142 O31 RESIDUE DR7 103 CONECT CAA 4 OBI HAA1 HAA2 HAA3 CONECT OBI 2 CAA CBK CONECT CBK 3 OBI OAI N CONECT OAI 1 CBK CONECT N 3 CBK CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAE CG2 CG1 CONECT CAE 4 CB HAE1 HAE2 HAE3 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB HG11 HG12 HG13 CONECT C 3 CA O NBG CONECT O 1 C CONECT NBG 3 C CBT HBG CONECT CBT 4 NBG CBA CBS HBT CONECT CBA 4 CBT CBO HBA1 HBA2 CONECT CBO 3 CBA CAT CAU CONECT CAT 3 CBO CAP HAT CONECT CAP 3 CAT CAN HAP CONECT CAN 3 CAP CAQ HAN CONECT CAQ 3 CAN CAU HAQ CONECT CAU 3 CBO CAQ HAU CONECT CBS 4 CBT OAM CBC HBS CONECT OAM 2 CBS HAM CONECT CBC 4 CBS NBW HBC1 HBC2 CONECT NBW 3 CBC NBH CBB CONECT NBH 3 NBW CBN HBH CONECT CBN 3 NBH OAL CBV CONECT OAL 1 CBN CONECT CBV 4 CBN CBY NBF HBV CONECT CBY 4 CBV CAH CAF CAG CONECT CAH 4 CBY HAH1 HAH2 HAH3 CONECT CAF 4 CBY HAF1 HAF2 HAF3 CONECT CAG 4 CBY HAG1 HAG2 HAG3 CONECT NBF 3 CBV CBL HBF CONECT CBL 3 NBF OAJ OBJ CONECT OAJ 1 CBL CONECT OBJ 2 CBL CAB CONECT CAB 4 OBJ HAB1 HAB2 HAB3 CONECT CBB 4 NBW CBP HBB1 HBB2 CONECT CBP 3 CBB CAW CAX CONECT CAW 3 CBP CAY HAW CONECT CAY 3 CAW CBQ HAY CONECT CAX 3 CBP CAZ HAX CONECT CAZ 3 CAX CBQ HAZ CONECT CBQ 3 CAY CAZ CBR CONECT CBR 3 CBQ CAV NBD CONECT CAV 3 CBR CAR HAV CONECT CAR 3 CAV CAO HAR CONECT CAO 3 CAR CAS HAO CONECT CAS 3 CAO NBD HAS CONECT NBD 2 CBR CAS CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HN 1 N CONECT HA 1 CA CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HBG 1 NBG CONECT HBT 1 CBT CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAT 1 CAT CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT HBS 1 CBS CONECT HAM 1 OAM CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBH 1 NBH CONECT HBV 1 CBV CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HBF 1 NBF CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAZ 1 CAZ CONECT HAV 1 CAV CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAS 1 CAS END HET DR7 103 HETSYN DR7 ATAZANAVIR; METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TER HETSYN 2 DR7 T-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL HETSYN 3 DR7 )-13-OXA-3,7,8,11-TETRAAZATETRADEC-1-YL]CARBAMATE HETNAM DR7 (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4, HETNAM 2 DR7 11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]MET HETNAM 3 DR7 HYL]-2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL HETNAM 4 DR7 ESTER FORMUL DR7 C38 H52 N6 O7 RESIDUE DR8 23 CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT CAI 2 CAJ CAH CONECT CAH 2 CAI CAG CONECT CAG 2 CAH CAF CONECT CAF 2 CAG CAE CONECT CAE 2 CAF CAD CONECT CAD 2 CAE NAC CONECT NAC 4 CAD CAK CAA CAB CONECT CAK 4 NAC HAK1 HAK2 HAK3 CONECT CAA 4 NAC HAA1 HAA2 HAA3 CONECT CAB 4 NAC HAB1 HAB2 HAB3 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET DR8 23 HETNAM DR8 N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-AMINIUM FORMUL DR8 C10 H12 N1 1+ RESIDUE DR9 126 CONECT CBX 4 CBV HBX1 HBX2 HBX3 CONECT CBV 4 CBX CBS HBV1 HBV2 CONECT CBS 4 CBV CBH HBS1 HBS2 CONECT CBH 4 CBS CAQ HBH1 HBH2 CONECT CAQ 4 CBH CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAO HAP1 HAP2 CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAN 4 CAO CAM HAN1 HAN2 CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAH HAI1 HAI2 CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 3 CAE OAA OAC CONECT OAA 1 CAD CONECT OAC 2 CAD CAB CONECT CAB 4 OAC CBE HAB1 HAB2 CONECT CBE 4 CAB CBK OBD HBE CONECT CBK 4 CBE OBL HBK1 HBK2 CONECT OBL 2 CBK PBM CONECT PBM 4 OBL OBU OBF OBN CONECT OBU 1 PBM CONECT OBF 2 PBM HBF CONECT OBN 2 PBM CBO CONECT CBO 4 OBN CBP HBO1 HBO2 CONECT CBP 4 CBO OBG CBQ HBP CONECT OBG 2 CBP HBG CONECT CBQ 4 CBP OBR HBQ1 HBQ2 CONECT OBR 2 CBQ HBR CONECT OBD 2 CBE CBC CONECT CBC 3 OBD OBJ CBB CONECT OBJ 1 CBC CONECT CBB 4 CBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAZ HBA1 HBA2 CONECT CAZ 4 CBA CAY HAZ1 HAZ2 CONECT CAY 4 CAZ CAX HAY1 HAY2 CONECT CAX 4 CAY CAW HAX1 HAX2 CONECT CAW 4 CAX CAV HAW1 HAW2 CONECT CAV 4 CAW CAU HAV1 HAV2 CONECT CAU 3 CAV CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS CBI HAR1 HAR2 CONECT CBI 4 CAR CBT HBI1 HBI2 CONECT CBT 4 CBI CBW HBT1 HBT2 CONECT CBW 4 CBT CBY HBW1 HBW2 CONECT CBY 4 CBW HBY1 HBY2 HBY3 CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBX3 1 CBX CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBE 1 CBE CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBF 1 OBF CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP 1 CBP CONECT HBG 1 OBG CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR 1 OBR CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBY3 1 CBY END HET DR9 126 HETSYN DR9 (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETSYN 2 DR9 ORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADE HETSYN 3 DR9 C-9-ENOATE HETNAM DR9 1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL HETNAM 2 DR9 GLYCEROL FORMUL DR9 C40 H75 O10 P1 RESIDUE DRA 106 CONECT O4 2 C4 HO4 CONECT C4 3 O4 C3 C16 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C16 3 C4 C15 C5 CONECT C15 3 C16 C1 C12 CONECT C1 3 C2 C15 H1 CONECT C5 3 C16 O5 C17 CONECT O5 1 C5 CONECT C17 3 C5 C18 C6 CONECT C18 3 C17 C12 C11 CONECT C12 3 C15 C18 O12 CONECT O12 1 C12 CONECT C6 3 C17 O6 C20 CONECT O6 2 C6 HO6 CONECT C20 3 C6 C19 C7 CONECT C19 3 C20 C11 C10 CONECT C11 3 C18 C19 H11 CONECT C10 4 C19 O10 C9 H10 CONECT O10 2 C10 HO0 CONECT C9 4 C10 O9 C13 C8 CONECT O9 2 C9 HO9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C20 C8 O7 H7 CONECT O7 2 C7 C1' CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' C7' C8' CONECT C7' 4 N3' H7'1 H7'2 H7'3 CONECT C8' 4 N3' H8'1 H8'2 H8'3 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C4' C31 CONECT C31 4 O4' C32 O11 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 O16 C35 H33 CONECT O16 2 C33 HO16 CONECT O11 2 C31 C34 CONECT C34 4 O11 C36 C35 H34 CONECT C36 4 C34 H361 H362 H363 CONECT C35 4 C33 C34 O13 H35 CONECT O13 2 C35 C37 CONECT C37 4 O13 O14 C38 H37 CONECT O14 2 C37 C39 CONECT C39 4 O14 C41 C42 H39 CONECT C41 4 C39 H411 H412 H413 CONECT C38 4 C37 C40 H381 H382 CONECT C40 4 C38 C42 H401 H402 CONECT C42 3 C39 C40 O15 CONECT O15 1 C42 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO0 1 O10 CONECT HO9 1 O9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H4' 1 C4' CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT HO16 1 O16 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 END HET DRA 106 HETNAM DRA 11-DEOXY-BETA-RHODOMYCIN FORMUL DRA C40 H51 N1 O14 RESIDUE DRB 116 CONECT N2 3 RU C3 C7 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 3 RU C8 C12 CONECT N14 3 RU C15 C19 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H18 CONECT C19 3 N14 C18 C20 CONECT C20 3 C19 C21 N25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C39 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 N25 H24 CONECT N25 3 RU C20 C24 CONECT N26 3 RU C27 C31 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 H36 CONECT N37 3 RU C32 C36 CONECT C38 4 C17 H383 H382 H381 CONECT C39 4 C22 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 C46 H452 H451 CONECT C46 4 C45 C48 H462 H461 CONECT O47 1 C48 CONECT C48 3 C46 O47 N49 CONECT N49 3 C48 C53 H49 CONECT C50 4 C51 C57 C58 H50 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 C59 H52 CONECT C53 4 N49 C52 C54 H53 CONECT C54 4 C53 C55 C58 H54 CONECT C55 4 C54 C56 H552 H551 CONECT C56 4 C55 C57 C59 H56 CONECT C57 4 C50 C56 H572 H571 CONECT C58 4 C50 C54 H582 H581 CONECT C59 4 C52 C56 H592 H591 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H383 1 C38 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H49 1 N49 CONECT H50 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H56 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H582 1 C58 CONECT H581 1 C58 CONECT H592 1 C59 CONECT H591 1 C59 END HET DRB 116 HETNAM DRB DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C HETNAM 2 DRB 9-ADAMANTANE RUTHENIUM (II) FORMUL DRB C50 H57 N7 O1 Ru1 2+ RESIDUE DRC 48 CONECT O24 2 C21 C23 CONECT C20 4 C21 N19 H201 H202 CONECT C21 4 O24 C20 H211 H212 CONECT C22 4 C23 N19 H221 H222 CONECT C23 4 O24 C22 H231 H232 CONECT N19 3 C20 C22 C18 CONECT C18 4 N19 C17 H181 H182 CONECT C17 4 C18 N16 H171 H172 CONECT N16 3 C17 C15 H16 CONECT C15 3 N16 O15 C4 CONECT O15 1 C15 CONECT N9 3 C9 HN91 HN92 CONECT C4 3 C15 C3 C12 CONECT C3 3 C4 C2 HC3 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C2 C11 HC1 CONECT C11 3 C1 C12 C9 CONECT C12 3 C4 C11 N10 CONECT C9 3 N9 C11 C13 CONECT C13 3 C9 C14 C8 CONECT C14 3 C13 N10 C5 CONECT N10 2 C12 C14 CONECT C8 3 C13 C7 HC8 CONECT C7 3 C8 C6 HC7 CONECT C6 3 C7 C5 HC6 CONECT C5 3 C14 C6 HC5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 N16 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HC3 1 C3 CONECT HC2 1 C2 CONECT HC1 1 C1 CONECT HC8 1 C8 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC5 1 C5 END HET DRC 48 HETNAM DRC 9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMID HETNAM 2 DRC E FORMUL DRC C20 H22 N4 O2 RESIDUE DRD 76 CONECT CAV 3 CAY CBA HAV CONECT CAY 3 CAV CAX HAY CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAX CAZ HAW CONECT CAZ 3 CAW CBA HAZ CONECT CBA 3 CAV CAZ CBB CONECT CBB 3 CBA OBO CBC CONECT OBO 1 CBB CONECT CBC 3 CBB CBH CBD CONECT CBH 3 CBC CBE HBH CONECT CBD 3 CBC CBG HBD CONECT CBG 3 CBD CBF HBG CONECT CBF 3 CBG CBK CBE CONECT CBK 3 CBF CBL CAE CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT CBN 4 CBM HBN1 HBN2 HBN3 CONECT CBE 3 CBH CBF CBI CONECT CBI 3 CBE CBJ HBI CONECT CBJ 3 CBI CAE HBJ CONECT CAE 3 CBK CBJ OAD CONECT OAD 2 CAE CAC CONECT CAC 4 OAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 4 CAB NAT HAA1 HAA2 CONECT NAT 3 CAA CAU CAO CONECT CAU 3 NAT CAM HAU CONECT CAM 3 CAU CAN HAM CONECT CAN 3 CAM CAO CAS CONECT CAO 3 NAT CAN CAR CONECT CAR 3 CAO CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAS HAP CONECT CAS 3 CAN CAP OAF CONECT OAF 2 CAS CAG CONECT CAG 4 OAF CAL CAK CAH CONECT CAL 4 CAG HAL1 HAL2 HAL3 CONECT CAK 4 CAG HAK1 HAK2 HAK3 CONECT CAH 3 CAG OAJ OAI CONECT OAJ 2 CAH HAJ CONECT OAI 1 CAH CONECT HAJ 1 OAJ CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAU 1 CAU CONECT HAM 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBJ 1 CBJ CONECT HBI 1 CBI CONECT HBH 1 CBH CONECT HBD 1 CBD CONECT HBG 1 CBG CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBN3 1 CBN CONECT HAZ 1 CAZ CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAV 1 CAV CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK END HET DRD 76 HETSYN DRD 2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1 HETSYN 2 DRD H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID HETNAM DRD 2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H HETNAM 2 DRD -INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID FORMUL DRD C35 H35 N1 O5 RESIDUE DRE 44 CONECT NAA 3 CAB HAA1 HAA2 CONECT CAB 4 NAA CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF NAH HAG1 HAG2 CONECT NAH 3 CAG CAI HAH CONECT CAI 4 NAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM NAO HAN1 HAN2 CONECT NAO 3 CAN HAO1 HAO2 CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH 1 NAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 NAO CONECT HAO2 1 NAO END HET DRE 44 HETSYN DRE BIS(HEXAMETHYLENE)TRIAMINE HETNAM DRE N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE FORMUL DRE C12 H29 N3 RESIDUE DRF 56 CONECT O45 2 C44 H45 CONECT C44 3 O45 O55 C41 CONECT O55 1 C44 CONECT C41 4 C44 O46 C40 H41 CONECT O46 2 C41 C48 CONECT C48 4 O46 C49 H481 H482 CONECT C49 4 C48 H491 H492 H493 CONECT C40 4 C41 C33 H401 H402 CONECT C33 3 C40 C34 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C30 H35 CONECT C30 3 C35 O27 C31 CONECT O27 2 C30 C24 CONECT C24 4 O27 C23 H241 H242 CONECT C23 4 C24 N22 H231 H232 CONECT N22 3 C23 C11 C3 CONECT C11 3 N22 C16 C12 CONECT C16 3 C11 O21 C15 CONECT O21 2 C16 C4 CONECT C4 3 O21 C3 C5 CONECT C3 3 N22 C4 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 H32 CONECT H45 1 O45 CONECT H41 1 C41 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H31 1 C31 CONECT H32 1 C32 END HET DRF 56 HETSYN DRF RAGAGLITAZAR HETNAM DRF (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHEN HETNAM 2 DRF YL}PROPANOIC ACID FORMUL DRF C25 H25 N1 O5 RESIDUE DRG 26 CONECT C4 3 C14 C3 HC4 CONECT C14 3 C4 C5 C13 CONECT C5 4 C14 C6 HC51 HC52 CONECT C6 4 C5 C11 HC61 HC62 CONECT C11 3 C6 C7 C12 CONECT C7 3 C11 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C12 H10C CONECT C12 3 C11 C10 C13 CONECT C13 3 C14 C12 N1 CONECT N1 2 C13 N2 CONECT N2 2 N1 C3 CONECT C3 3 C4 N2 N3 CONECT N3 3 C3 HN31 HN32 CONECT HC4 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10C 1 C10 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET DRG 26 HETNAM DRG 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE FORMUL DRG C12 H11 N3 RESIDUE DRH 69 CONECT CAB 4 CAO HAB1 HAB2 HAB3 CONECT CAO 4 CAB CBG HAO1 HAO2 CONECT CBG 4 CAO CAZ CAC OAX CONECT CAZ 3 CBG OAE OAD CONECT OAE 2 CAZ HOAE CONECT OAD 1 CAZ CONECT CAC 4 CBG HAC1 HAC2 HAC3 CONECT OAX 2 CBG CBB CONECT CBB 3 OAX CAK CAJ CONECT CAK 3 CBB CAI HAK CONECT CAI 3 CAK CBA HAI CONECT CAJ 3 CBB CAH HAJ CONECT CAH 3 CAJ CBA HAH CONECT CBA 3 CAI CAH CAT CONECT CAT 4 CBA CAV HAT1 HAT2 CONECT CAV 4 CAT NBF HAV1 HAV2 CONECT NBF 3 CAV CAU CBC CONECT CAU 4 NBF CAS HAU1 HAU2 CONECT CAS 4 CAU CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAN HAP1 HAP2 CONECT CAN 4 CAP CAA HAN1 HAN2 CONECT CAA 4 CAN HAA1 HAA2 HAA3 CONECT CBC 3 NBF OAY NAW CONECT OAY 2 CBC CBE CONECT CBE 3 OAY CAM CBD CONECT CAM 3 CBE CAG HAM CONECT CAG 3 CAM CAF HAG CONECT CAF 3 CAG CAL HAF CONECT CAL 3 CAF CBD HAL CONECT CBD 3 CBE CAL NAW CONECT NAW 2 CBC CBD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HOAE 1 OAE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAL 1 CAL END HET DRH 69 HETNAM DRH (2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PH HETNAM 2 DRH ENOXY)-2-METHYLBUTANOIC ACID FORMUL DRH C27 H36 N2 O4 RESIDUE DRI 25 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C5 4 C4 O5 C6 H5 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 CME CONECT CME 4 O4 H41 H42 H43 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H41 1 CME CONECT H42 1 CME CONECT H43 1 CME CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET DRI 25 HETSYN DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-MANNOSE HETNAM DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOSE FORMUL DRI C7 H14 O4 RESIDUE DRJ 69 CONECT CAB 4 CAO HAB1 HAB2 HAB3 CONECT CAO 4 CAB CBG HAO1 HAO2 CONECT CBG 4 CAO CAZ CAC OAX CONECT CAZ 3 CBG OAE OAD CONECT OAE 2 CAZ HOAE CONECT OAD 1 CAZ CONECT CAC 4 CBG HAC1 HAC2 HAC3 CONECT OAX 2 CBG CBB CONECT CBB 3 OAX CAK CAJ CONECT CAK 3 CBB CAI HAK CONECT CAI 3 CAK CBA HAI CONECT CAJ 3 CBB CAH HAJ CONECT CAH 3 CAJ CBA HAH CONECT CBA 3 CAI CAH CAT CONECT CAT 4 CBA CAV HAT1 HAT2 CONECT CAV 4 CAT NBF HAV1 HAV2 CONECT NBF 3 CAV CAU CBC CONECT CAU 4 NBF CAS HAU1 HAU2 CONECT CAS 4 CAU CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAN HAP1 HAP2 CONECT CAN 4 CAP CAA HAN1 HAN2 CONECT CAA 4 CAN HAA1 HAA2 HAA3 CONECT CBC 3 NBF OAY NAW CONECT OAY 2 CBC CBE CONECT CBE 3 OAY CAM CBD CONECT CAM 3 CBE CAG HAM CONECT CAG 3 CAM CAF HAG CONECT CAF 3 CAG CAL HAF CONECT CAL 3 CAF CBD HAL CONECT CBD 3 CBE CAL NAW CONECT NAW 2 CBC CBD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HOAE 1 OAE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAL 1 CAL END HET DRJ 69 HETNAM DRJ (2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PH HETNAM 2 DRJ ENOXY)-2-METHYLBUTANOIC ACID FORMUL DRJ C27 H36 N2 O4 RESIDUE DRM 34 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 OP3 C6' CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT C6' 4 P O5' H6'1 H6'2 CONECT O5' 2 C6' C5' CONECT C5' 4 O5' C4' C1' H5' CONECT C4' 4 C5' C3' H4'1 H4'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C5' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 N3 END HET DRM 34 HETSYN DRM 1-TRANS-(2-PHOSPHONOMETHOXYCYCLOPENTYL)URACIL, PMCP-U HETNAM DRM {[(1R,2S)-2-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CY HETNAM 2 DRM CLOPENTYL]OXY}METHYLPHOSPHONIC ACID FORMUL DRM C10 H15 N2 O6 P1 RESIDUE DRN 56 CONECT CBD 3 NBC SAT NAB CONECT NBC 2 CBD HBC CONECT CBF 4 CBE CA0 HBF1 HBF2 CONECT CBE 4 CBF SAT HBE1 HBE2 CONECT CAY 4 NAH HAY1 HAY2 HAY3 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CAN CAL CA0 CONECT CAL 3 CAK NAO HAL CONECT CA0 4 CBF NAO HA01 HA02 CONECT SAT 2 CBD CBE CONECT NAB 3 CBD HAB1 HAB2 CONECT HBC 1 NBC CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HA01 1 CA0 CONECT HA02 1 CA0 CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS END HET DRN 56 HETNAM DRN BISINDOLYLMALEIMIDE IX FORMUL DRN C25 H23 N5 O2 S1 RESIDUE DRP 32 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT HOP3 1 O3P END HET DRP 32 HETNAM DRP 2-DEOXYRIBOFURANOSYL-PYRIDINE-5'-MONOPHOSPHATE FORMUL DRP C10 H14 N1 O6 P1 RESIDUE DRQ 54 CONECT CAX 4 CAW HAX1 HAX2 HAX3 CONECT CAW 4 CAX CAV HAW1 HAW2 CONECT CAV 3 CAW CAU HAV CONECT CAU 3 CAV CAC HAU CONECT CAC 3 CAU CAD CAA CONECT CAD 3 CAC CAT HAD CONECT CAT 3 CAD CAS CAF CONECT CAS 4 CAT CAR CAI HAS CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAO HAQ1 HAQ2 CONECT CAO 4 CAQ CAP CAM CAJ CONECT CAP 4 CAO HAP1 HAP2 HAP3 CONECT CAM 4 CAO OAN CAL HAM CONECT OAN 2 CAM HOAN CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAO CAK CAI HAJ CONECT CAI 4 CAS CAJ CAH HAI CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 3 CAT CAG CAE CONECT CAE 3 CAF CAA HAE CONECT CAA 3 CAC CAE OAB CONECT OAB 2 CAA HOAB CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV 1 CAV CONECT HAU 1 CAU CONECT HAD 1 CAD CONECT HAS 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP CONECT HAM 1 CAM CONECT HOAN 1 OAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE 1 CAE CONECT HOAB 1 OAB END HET DRQ 54 HETNAM DRQ (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3, HETNAM 2 DRQ 5(10)-TRIENE-3,17-DIOL FORMUL DRQ C22 H30 O2 RESIDUE DRT 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET DRT 36 HETNAM DRT 2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE FORMUL DRT C10 H15 N2 O8 P1 RESIDUE DRU 71 CONECT N2 3 RU C3 C7 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 4 N2 C6 C8 H77 CONECT C8 4 C7 C9 N13 H88 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 RU C8 C12 CONECT N26 3 RU C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N26 C30 C32 H331 CONECT C32 4 C31 C33 N37 H332 CONECT C33 4 C32 C34 H33A H33B CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 RU C32 C36 CONECT CG 4 CD2 ND1 HG1 HG2 CONECT CD2 4 CG NE2 HD21 HD22 CONECT ND1 3 RU CG CE1 CONECT CE1 4 ND1 NE2 HE11 HE12 CONECT NE2 3 CD2 CE1 HE21 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H77 1 C7 CONECT H88 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C31 CONECT H332 1 C32 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 NE2 END HET DRU 71 HETNAM DRU DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II) FORMUL DRU C23 H41 N6 Ru1 2+ RESIDUE DRX 43 CONECT CAO 3 CAP CAZ CAN CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CLR CBB CONECT CLR 1 CAQ CONECT CBB 3 CAQ CBA HBB CONECT CBA 3 CBB CAZ HBA CONECT CAZ 3 CAO CBA SBC CONECT SBC 2 CAZ CAY CONECT CAY 3 SBC CAN HAY CONECT CAN 3 CAO CAY CAM CONECT CAM 4 CAN PAD CAL HAM CONECT PAD 4 CAM OAB OAE OAC CONECT OAB 2 PAD HOAB CONECT OAE 1 PAD CONECT OAC 2 PAD HOAC CONECT CAL 3 CAM OAX NAK CONECT OAX 1 CAL CONECT NAK 3 CAL CAW HNAK CONECT CAW 3 NAK CAV CAJ CONECT CAV 3 CAW CAU HAV CONECT CAU 3 CAV CAT CAH CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAT CAF HAS CONECT CAF 3 CAS CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAU CAG CAI CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAW CAI HAJ CONECT HAP 1 CAP CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAY 1 CAY CONECT HAM 1 CAM CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HNAK 1 NAK CONECT HAV 1 CAV CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET DRX 43 HETNAM DRX [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO HETNAM 2 DRX )-2-OXOETHYL]PHOSPHONIC ACID FORMUL DRX C20 H15 Cl1 N1 O4 P1 S1 RESIDUE DRY 70 CONECT CAO 3 CAR CAT HAO CONECT CAR 3 CAO CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAS HAP CONECT CAS 3 CAP CAT HAS CONECT CAT 3 CAO CAS CAU CONECT CAU 3 CAT OBH CAV CONECT OBH 1 CAU CONECT CAV 3 CAU CBA CAW CONECT CBA 3 CAV CAX HBA CONECT CAW 3 CAV CAZ HAW CONECT CAZ 3 CAW CAY HAZ CONECT CAY 3 CAZ CBD CAX CONECT CBD 3 CAY CBE CAE CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF HBG1 HBG2 HBG3 CONECT CAX 3 CBA CAY CBB CONECT CBB 3 CAX CBC HBB CONECT CBC 3 CBB CAE HBC CONECT CAE 3 CBD CBC OAD CONECT OAD 2 CAE CAC CONECT CAC 4 OAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 4 CAB NAM HAA1 HAA2 CONECT NAM 3 CAA CAN CAH CONECT CAN 3 NAM CAF HAN CONECT CAF 3 CAN CAG HAF CONECT CAG 3 CAF CAL CAH CONECT CAL 3 CAG CAI HAL CONECT CAH 3 NAM CAG CAK CONECT CAK 3 CAH CAJ HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAL CAJ OBI CONECT OBI 2 CAI CBJ CONECT CBJ 4 OBI CBK HBJ1 HBJ2 CONECT CBK 3 CBJ OBM OBL CONECT OBM 2 CBK HBM CONECT OBL 1 CBK CONECT HBM 1 OBM CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC 1 CBC CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAW 1 CAW CONECT HAZ 1 CAZ CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBG3 1 CBG CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAO 1 CAO END HET DRY 70 HETSYN DRY {1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H- HETSYN 2 DRY INDOL-5-YLOXY}-ACETIC ACID HETNAM DRY [(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-I HETNAM 2 DRY NDOL-5-YL)OXY]ACETIC ACID FORMUL DRY C33 H31 N1 O5 RESIDUE DRZ 24 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4'O CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 3 C2' O1 H1' CONECT O1 1 C1' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H4'O 1 O4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HO3' 1 O3' END HET DRZ 24 HETNAM DRZ 3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHATE FORMUL DRZ C5 H11 O7 P1 RESIDUE DSA 60 CONECT C20 3 C21 C25 C19 CONECT C21 3 C20 C22 N17 CONECT C22 3 C21 C23 O22 CONECT C23 3 C22 C24 O23 CONECT C24 3 C23 C25 O24 CONECT C25 3 C20 C24 H25 CONECT C18 3 C19 C16 N17 CONECT C19 3 C20 C18 H19 CONECT C16 3 C18 N12 O16 CONECT C6 3 C7 C5 O6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N12 CONECT C11 4 C10 N12 H111 H112 CONECT C10 4 C11 C13 C9 H10 CONECT C13 4 C10 H131 H132 H133 CONECT C9 3 C8 C10 C4 CONECT C26 4 O22 H261 H262 H263 CONECT C27 4 O23 H271 H272 H273 CONECT C5 3 C6 C4 N1 CONECT C4 3 C9 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C14 N1 CONECT C14 3 C2 O15 O14 CONECT C28 4 O24 H281 H282 H283 CONECT C15 4 O15 H151 H152 H153 CONECT N17 3 C21 C18 H17 CONECT N12 3 C16 C8 C11 CONECT N1 3 C5 C2 H1 CONECT O24 2 C24 C28 CONECT O16 1 C16 CONECT O6 2 C6 H6 CONECT O22 2 C22 C26 CONECT O23 2 C23 C27 CONECT O15 2 C14 C15 CONECT O14 1 C14 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H3 1 C3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H17 1 N17 CONECT H1 1 N1 CONECT H6 1 O6 END HET DSA 60 HETSYN DSA (+)DUOCARMYCIN SA HETNAM DSA 4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARB HETNAM 2 DSA ONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOX HETNAM 3 DSA YLIC ACID METHYL ESTER FORMUL DSA C25 H25 N3 O7 RESIDUE DSB 30 CONECT C1 3 O2 C2 O1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C5 4 C6 C4 H51 H52 CONECT O1 2 C1 H11 CONECT C6 4 C5 C7 H61 H62 CONECT C8 4 C9 C7 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 O11 O12 CONECT O11 2 C10 H111 CONECT O12 1 C10 CONECT C7 3 C6 C8 O7 CONECT C4 3 C3 C5 O4 CONECT O4 1 C4 CONECT O7 1 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H11 1 O1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 O11 END HET DSB 30 HETNAM DSB 4,7-DIOXOSEBACIC ACID FORMUL DSB C10 H14 O6 RESIDUE DSC 41 CONECT S 4 O1S O2S O3S C1 CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 1 S CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET DSC 41 HETNAM DSC DODECANESULFONATE ION FORMUL DSC C12 H25 O3 S1 1- RESIDUE DSD 36 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 N7 H7 CONECT C8 4 C7 C9 N8 H8 CONECT C9 4 C8 H91 H92 H93 CONECT N7 3 C7 C HN7 CONECT C 3 N7 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N8 3 C8 HN81 HN82 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN7 1 N7 CONECT HXT 1 OXT CONECT HN81 1 N8 CONECT HN82 1 N8 END HET DSD 36 HETNAM DSD 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID FORMUL DSD C10 H20 N2 O4 RESIDUE DSE 17 CONECT N 3 CA CN H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG HB2 HB3 CONECT CN 4 N HN1 HN2 HN3 CONECT OG 2 CB HG CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HG 1 OG END HET DSE 17 HETNAM DSE N-METHYL-D-SERINE FORMUL DSE C4 H9 N1 O3 RESIDUE DSG 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HXT 1 OXT END HET DSG 17 HETNAM DSG D-ASPARAGINE FORMUL DSG C4 H8 N2 O3 RESIDUE DSI 48 CONECT C20 3 C21 C25 C19 CONECT C21 3 C20 C22 N17 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 H25 CONECT C24 3 C23 C25 H24 CONECT C18 3 C19 N17 C16 CONECT C19 3 C20 C18 H19 CONECT N17 3 C21 C18 H17 CONECT C16 3 C18 O16 N12 CONECT O16 1 C16 CONECT C6 3 C7 O6 C5 CONECT C7 3 C6 C8 H7 CONECT O6 2 C6 H6 CONECT C8 3 C7 N12 C9 CONECT N12 3 C16 C8 C11 CONECT C11 4 N12 C10 H111 H112 CONECT C10 4 C11 C13 C9 H10 CONECT C13 4 C10 H131 H132 H133 CONECT C9 3 C8 C10 C4 CONECT C5 3 C6 C4 N1 CONECT C4 3 C9 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C14 CONECT N1 3 C5 C2 H1 CONECT C14 3 C2 O15 O14 CONECT O15 2 C14 C15 CONECT O14 1 C14 CONECT C15 4 O15 H151 H152 H153 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H17 1 N17 CONECT H7 1 C7 CONECT H6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET DSI 48 HETSYN DSI (+)DUOCARMYCIN SA-INDOLE HETNAM DSI 4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8-METHYL-3,6,7,8-TET HETNAM 2 DSI RAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL HETNAM 3 DSI ESTER FORMUL DSI C22 H19 N3 O4 RESIDUE DSM 42 CONECT C18 4 N2 H181 H182 H183 CONECT N2 3 C18 C17 HN2 CONECT C17 4 N2 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N1 H151 H152 CONECT N1 3 C15 C14 C11 CONECT C14 3 N1 C1 C13 CONECT C1 3 C14 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C13 H4 CONECT C13 3 C14 C4 C5 CONECT C5 4 C13 C6 H51 H52 CONECT C6 4 C5 C12 H61 H62 CONECT C12 3 C6 C11 C7 CONECT C11 3 N1 C12 C10 CONECT C7 3 C12 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN2 1 N2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET DSM 42 HETNAM DSM 3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPR HETNAM 2 DSM OPAN-1-AMINE FORMUL DSM C18 H22 N2 RESIDUE DSN 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG END HET DSN 14 HETNAM DSN D-SERINE FORMUL DSN C3 H7 N1 O3 RESIDUE DSO 83 CONECT C1 4 C2 C5 H1C1 H1C2 CONECT C2 4 C1 C3 C4 H2C CONECT C3 4 C2 C8 H3C1 H3C2 CONECT C4 4 C2 C9 H4C1 H4C2 CONECT C5 4 C1 C6 C7 H5C CONECT C6 4 C5 C8 H6C1 H6C2 CONECT C7 4 C5 C9 H7C1 H7C2 CONECT C8 4 C3 C6 C10 H8C CONECT C9 4 C4 C7 C10 C24 CONECT C10 4 C8 C9 H101 H102 CONECT C11 3 C12 C14 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 N21 CONECT C15 3 C14 C16 C20 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 S36 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C14 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 4 N21 H231 H232 H233 CONECT C24 3 C9 N25 O38 CONECT N25 3 C24 C26 H25 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 S36 H34 CONECT O35 1 S36 CONECT S36 4 C17 N34 O35 O37 CONECT O37 1 S36 CONECT O38 1 C24 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 N34 END HET DSO 83 HETNAM DSO ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALEN HETNAM 2 DSO E-1-SULFONYLAMINO-OCTYL-AMIDE FORMUL DSO C31 H45 N3 O3 S1 RESIDUE DSP 16 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOD 1 OD2 CONECT HXT 1 OXT END HET DSP 16 HETNAM DSP D-ASPARTIC ACID FORMUL DSP C4 H7 N1 O4 RESIDUE DSR 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT S4 2 C4 H4S CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H4S 1 S4 END HET DSR 22 HETNAM DSR 2,6-DIDEOXY-4-THIO-BETA-D-ALLOSEPYRANOSIDE FORMUL DSR C6 H12 O3 S1 RESIDUE DSS 14 CONECT S 3 O C1 C2 CONECT O 1 S CONECT C1 4 S H11 H12 H13 CONECT C2 4 S S3 H21 H22 CONECT S3 2 C2 C4 CONECT C4 4 S3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET DSS 14 HETNAM DSS METHYL METHYLSULFINYLMETHYL SULFIDE FORMUL DSS C3 H8 O1 S2 RESIDUE DST 28 CONECT O4 2 P1 HO4 CONECT P1 4 O4 O6 O5 O2 CONECT O6 2 P1 HO6 CONECT O5 1 P1 CONECT O2 2 P1 P3 CONECT P3 4 O2 O8 O7 S9 CONECT O8 2 P3 HO8 CONECT O7 1 P3 CONECT S9 2 P3 C10 CONECT C10 4 S9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DST 28 HETNAM DST DIMETHYLALLYL S-THIOLODIPHOSPHATE FORMUL DST C5 H14 O6 P2 S1 RESIDUE DSU 74 CONECT O1N 1 C1N CONECT C1N 3 O1N C2N O6' CONECT C2N 4 C1N C3N H2N1 H2N2 CONECT C3N 4 C2N C4N H3N1 H3N2 CONECT C4N 4 C3N C5N H4N1 H4N2 CONECT C5N 4 C4N C6N H5N1 H5N2 CONECT C6N 4 C5N C7N H6N1 H6N2 CONECT C7N 4 C6N C8N H7N1 H7N2 CONECT C8N 4 C7N C9N H8N1 H8N2 CONECT C9N 4 C8N C10 H9N1 H9N2 CONECT C10 4 C9N H101 H102 H103 CONECT O6' 2 C1N C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' O2' C4' H5' CONECT O2' 2 C5' C2' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H7 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H6 CONECT C2' 4 O2' C3' C1' O1 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT O1' 2 C1' H1' CONECT O1 2 C2' C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 O6 C4 H5 CONECT O6 2 C5 C6 CONECT C6 4 O6 H61 H62 H63 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H3N1 1 C3N CONECT H3N2 1 C3N CONECT H4N1 1 C4N CONECT H4N2 1 C4N CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT H6N1 1 C6N CONECT H6N2 1 C6N CONECT H7N1 1 C7N CONECT H7N2 1 C7N CONECT H8N1 1 C8N CONECT H8N2 1 C8N CONECT H9N1 1 C9N CONECT H9N2 1 C9N CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H7 1 O4' CONECT H3' 1 C3' CONECT H6 1 O3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1' 1 O1' CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET DSU 74 HETNAM DSU ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3 HETNAM 2 DSU S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PY HETNAM 3 DSU RAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE FORMUL DSU C22 H40 O12 RESIDUE DSX 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C4 C13 H101 H102 CONECT C13 4 C10 C14 N18 H13 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 HN6 CONECT C17 4 N16 H171 H172 H173 CONECT N18 3 C13 C19 HN8 CONECT C19 3 N18 O20 C21 CONECT O20 1 C19 CONECT C21 4 C19 C22 C27 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C27 4 C21 C28 C35 H27 CONECT C28 4 C27 S29 H281 H282 CONECT S29 2 C28 C30 CONECT C30 3 S29 S31 C34 CONECT S31 2 C30 C32 CONECT C32 3 S31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C30 C33 H34 CONECT C35 3 C27 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 O38 HN7 CONECT O38 2 N37 HO8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT HN6 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN8 1 N18 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN7 1 N37 CONECT HO8 1 O38 END HET DSX 63 HETSYN DSX BB-99 HETNAM DSX BATIMASTAT FORMUL DSX C23 H31 N3 O4 S2 RESIDUE DSY 30 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 S CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S HOS2 CONECT O3S 1 S CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HOS2 1 O2S END HET DSY 30 HETNAM DSY 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID FORMUL DSY C12 H13 N1 O3 S1 RESIDUE DT 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H6 1 C6 END HET DT 36 HETNAM DT THYMIDINE-5'-MONOPHOSPHATE FORMUL DT C10 H15 N2 O8 P1 RESIDUE DT1 50 CONECT O3 1 S1 CONECT S1 4 O3 O2 N6 C16 CONECT O2 1 S1 CONECT N6 3 S1 H6N1 H6N2 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 N5 CONECT N5 3 C13 C9 H5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 C10 N3 CONECT C10 3 N2 N1 N4 CONECT N1 2 C10 C7 CONECT N4 2 C10 C11 CONECT C11 3 N4 N3 H11 CONECT N3 2 N2 C11 CONECT C8 3 C9 C7 H8 CONECT C7 3 N1 C8 O1 CONECT C20 4 O1 C1 H201 H202 CONECT O1 2 C7 C20 CONECT C1 4 C20 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET DT1 50 HETNAM DT1 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDI HETNAM 2 DT1 N-7-YL]AMINO}BENZENESULFONAMIDE FORMUL DT1 C18 H22 N6 O3 S1 RESIDUE DT2 48 CONECT O2 1 S1 CONECT S1 4 O2 O3 N6 C16 CONECT O3 1 S1 CONECT N6 3 S1 H6N1 H6N2 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 N5 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT N5 3 C13 C9 H5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 N3 C10 CONECT N3 2 N2 C11 CONECT C11 3 N3 N4 H11 CONECT C10 3 N2 N4 N1 CONECT N4 2 C11 C10 CONECT N1 2 C10 C7 CONECT C7 3 N1 C8 N7 CONECT C8 3 C9 C7 H8 CONECT N7 3 C7 C1 H7 CONECT C1 4 N7 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 N7 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET DT2 48 HETNAM DT2 4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN- HETNAM 2 DT2 7-YL]AMINO}BENZENESULFONAMIDE FORMUL DT2 C17 H21 N7 O2 S1 RESIDUE DT3 20 CONECT C2 4 C3 O3 C1 H2 CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C2 HO3 CONECT C4 4 C3 S2 H41 H42 CONECT S2 4 C4 O4 O5 O6 CONECT O4 1 S2 CONECT O5 1 S2 CONECT O6 1 S2 CONECT C1 4 C2 S1 H11 H12 CONECT S1 2 C1 HS1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HS1 1 S1 END HET DT3 20 HETNAM DT3 (2S,3S)-2,3-DIHYDROXY-4-SULFANYLBUTANE-1-SULFONATE FORMUL DT3 C4 H9 O5 S2 1- RESIDUE DT4 50 CONECT O2 1 S1 CONECT S1 4 O2 O3 N6 C16 CONECT O3 1 S1 CONECT N6 3 S1 H6N1 H6N2 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 N5 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT N5 3 C13 C9 H5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 N3 C10 CONECT N3 2 N2 C11 CONECT C11 3 N3 N4 H11 CONECT C10 3 N2 N4 N1 CONECT N4 2 C11 C10 CONECT N1 2 C10 C7 CONECT C7 3 N1 C8 N7 CONECT C8 3 C9 C7 H8 CONECT N7 3 C7 C1 H7 CONECT C1 4 N7 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 N8 C5 H4 CONECT N8 3 C4 H8N1 H8N2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 N7 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT H8N1 1 N8 CONECT H8N2 1 N8 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET DT4 50 HETNAM DT4 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]P HETNAM 2 DT4 YRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE FORMUL DT4 C17 H22 N8 O2 S1 RESIDUE DT5 47 CONECT N6 3 S1 H6 H7 CONECT S1 4 N6 O2 O3 C16 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 N5 CONECT N5 3 C13 C9 H5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 C10 N3 CONECT C10 3 N2 N1 N4 CONECT N1 2 C10 C7 CONECT N4 2 C10 C11 CONECT C11 3 N4 N3 H11 CONECT N3 2 N2 C11 CONECT C8 3 C9 C7 H8 CONECT C7 3 N1 C8 O1 CONECT O1 2 C7 C1 CONECT C1 4 O1 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H6 1 N6 CONECT H7 1 N6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET DT5 47 HETNAM DT5 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7- HETNAM 2 DT5 YL]AMINO}BENZENESULFONAMIDE FORMUL DT5 C17 H20 N6 O3 S1 RESIDUE DT6 35 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT N3 3 C9 C4 HN3 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT O8 1 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 N3 O8 C10 CONECT C10 4 C9 H101 H102 H103 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 N3 C3 C5 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET DT6 35 HETNAM DT6 2,4-BIS(ACETYLAMINO)-1,5-ANHYDRO-2,4-DIDEOXY-D-GLUCITOL FORMUL DT6 C10 H18 N2 O5 RESIDUE DTA 62 CONECT N62 3 C62 H621 H622 CONECT C62 3 N62 N12 C52 CONECT N12 2 C62 C22 CONECT C22 3 N12 N32 H22 CONECT N32 2 C22 C42 CONECT C42 3 N32 C52 N92 CONECT C52 3 C62 C42 N72 CONECT N72 2 C52 C82 CONECT C82 3 N72 N92 H82 CONECT N92 3 C42 C82 C1' CONECT C1' 4 N92 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' S5' H5'1 H5'2 CONECT S5' 2 C5' S5R CONECT S5R 2 S5' C5R CONECT C5R 4 S5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R H4R CONECT O4R 2 C4R C1R CONECT C3R 4 C4R O3R C2R H3R CONECT O3R 2 C3R HO3R CONECT C2R 4 C3R O2R C1R H2R CONECT O2R 2 C2R HO2R CONECT C1R 4 O4R C2R N91 H1R CONECT N91 3 C1R C81 C41 CONECT C81 3 N91 N71 H81 CONECT N71 2 C81 C51 CONECT C51 3 N71 C41 C61 CONECT C41 3 N91 C51 N31 CONECT N31 2 C41 C21 CONECT C21 3 N31 N11 H21 CONECT N11 2 C21 C61 CONECT C61 3 C51 N11 N61 CONECT N61 3 C61 H611 H612 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H22 1 C22 CONECT H82 1 C82 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H4R 1 C4R CONECT H3R 1 C3R CONECT HO3R 1 O3R CONECT H2R 1 C2R CONECT HO2R 1 O2R CONECT H1R 1 C1R CONECT H81 1 C81 CONECT H21 1 C21 CONECT H611 1 N61 CONECT H612 1 N61 END HET DTA 62 HETSYN DTA DI-(5'-THIOADENOSINE) HETNAM DTA (2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-[DITHIOBIS(METHYLENE HETNAM 2 DTA )]BIS[5-(6-AMINO-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL HETNAM 3 DTA ] FORMUL DTA C20 H24 N10 O6 S2 RESIDUE DTB 33 CONECT CN 3 O N2 N1 CONECT O 1 CN CONECT N2 3 CN CR HN2 CONECT CR 4 N2 CS CE HCR CONECT CS 4 CR N1 CT HCS CONECT N1 3 CN CS HN1 CONECT CT 4 CS HCT1 HCT2 HCT3 CONECT CE 4 CR CD HCE1 HCE2 CONECT CD 4 CE CG HCD1 HCD2 CONECT CG 4 CD CB HCG1 HCG2 CONECT CB 4 CG CA HCB1 HCB2 CONECT CA 4 CB C HCA1 HCA2 CONECT C 3 CA OI1 OI2 CONECT OI1 1 C CONECT OI2 2 C HOI2 CONECT HN2 1 N2 CONECT HCR 1 CR CONECT HCS 1 CS CONECT HN1 1 N1 CONECT HCT1 1 CT CONECT HCT2 1 CT CONECT HCT3 1 CT CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HOI2 1 OI2 END HET DTB 33 HETSYN DTB D-DETHIOBIOTIN HETNAM DTB 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID FORMUL DTB C10 H18 N2 O3 RESIDUE DTC 37 CONECT O5 2 C10 C6 CONECT C10 3 O5 C9 C4 CONECT C9 3 C10 C8 C1 CONECT C8 3 C9 O17 C7 CONECT O17 1 C8 CONECT C7 4 C8 C15 C6 HC7 CONECT C15 4 C7 C13 H151 H152 CONECT C6 3 O5 C7 O16 CONECT O16 1 C6 CONECT C1 3 C9 C2 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C10 C3 HC4 CONECT C5 3 C20 C16 HC5 CONECT C20 3 C5 C19 C14 CONECT C19 3 C20 C18 O21 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C5 C17 H16 CONECT O21 2 C19 C12 CONECT C12 3 O21 O32 C13 CONECT O32 1 C12 CONECT C13 4 C15 C12 C14 H13 CONECT C14 3 C20 C13 O38 CONECT O38 1 C14 CONECT HC7 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 END HET DTC 37 HETNAM DTC BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE] FORMUL DTC C19 H12 O6 RESIDUE DTD 16 CONECT S1 2 C1 S4 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO3 CONECT C4 4 C3 S4 H41 H42 CONECT S4 2 S1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 END HET DTD 16 HETNAM DTD DITHIANE DIOL FORMUL DTD C4 H8 O2 S2 RESIDUE DTE 27 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CZ2 3 CE2 CH2 CL CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT O 1 C CONECT CL 1 CZ2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HE1 1 NE1 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 END HET DTE 27 HETNAM DTE 7-CL-D-TRYPTOPHAN FORMUL DTE C11 H11 Cl1 N2 O2 RESIDUE DTF 94 CONECT CBR 3 CAU CBQ CBP CONECT CAU 3 CBR CAL HAU1 CONECT CAL 3 CAU CAK HAL1 CONECT CAK 3 CAL CAS HAK1 CONECT CAS 3 CAK CBQ HAS1 CONECT CBQ 3 CBR CAS CAT CONECT CAT 3 CBQ CAM HAT1 CONECT CAM 3 CAT CAP HAM1 CONECT CAP 3 CAM CBP HAP1 CONECT CBP 3 CBR CAP CBE CONECT CBE 4 CBP CBT HBE1 HBE2 CONECT CBT 4 CBE CAY CBB HBT1 CONECT CAY 4 CBT CAI HAY1 HAY2 CONECT CAI 3 CAY CAJ HAI1 CONECT CAJ 3 CAI CBS HAJ1 CONECT CBB 4 CBT NBG HBB1 HBB2 CONECT NBG 3 CBB C HAA CONECT C 3 NBG O CA CONECT O 1 C CONECT CA 4 C CB N HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HAE HAD CONECT N 3 CA CBM HAB CONECT CBM 3 N OAE CBV CONECT OAE 1 CBM CONECT CBV 4 CBM CAZ CBA NBI CONECT CAZ 4 CBV CAW HAZ1 HAZ2 CONECT CAW 4 CAZ CAV HAW1 HAW2 CONECT CAV 4 CAW CAX HAV1 HAV2 CONECT CAX 4 CAV CBA HAX1 HAX2 CONECT CBA 4 CBV CAX HBA1 HBA2 CONECT NBI 3 CBV CBK HAC CONECT CBK 3 NBI OAC CBC CONECT OAC 1 CBK CONECT CBC 4 CBK CBS HBC1 HBC2 CONECT CBS 4 CAJ CBC CBO HBS1 CONECT CBO 3 CBS CAR CAQ CONECT CAR 3 CBO CAO HAR1 CONECT CAO 3 CAR CBN HAO1 CONECT CAQ 3 CBO CAN HAQ1 CONECT CAN 3 CAQ CBN HAN1 CONECT CBN 3 CAO CAN CBF CONECT CBF 4 CBN PBW HBF1 HBF2 CONECT PBW 4 CBF OAG OAH OAF CONECT OAG 1 PBW CONECT OAH 2 PBW HAH CONECT OAF 2 PBW HAF CONECT HAU1 1 CAU CONECT HAL1 1 CAL CONECT HAK1 1 CAK CONECT HAS1 1 CAS CONECT HAT1 1 CAT CONECT HAM1 1 CAM CONECT HAP1 1 CAP CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBT1 1 CBT CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAI1 1 CAI CONECT HAJ1 1 CAJ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAA 1 NBG CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAE 1 ND2 CONECT HAD 1 ND2 CONECT HAB 1 N CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAC 1 NBI CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBS1 1 CBS CONECT HAR1 1 CAR CONECT HAO1 1 CAO CONECT HAQ1 1 CAQ CONECT HAN1 1 CAN CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HAH 1 OAH CONECT HAF 1 OAF END HET DTF 94 HETNAM DTF 4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYL HETNAM 2 DTF METHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11 HETNAM 3 DTF -EN-10-YL]BENZYLPHOSPHONIC ACID FORMUL DTF C37 H45 N4 O7 P1 RESIDUE DTG 20 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB H11 H12 H13 CONECT CG2 4 CB H21 H22 H23 CONECT CG3 4 CB H31 H32 H33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT H11 1 CG1 CONECT H12 1 CG1 CONECT H13 1 CG1 CONECT H21 1 CG2 CONECT H22 1 CG2 CONECT H23 1 CG2 CONECT H31 1 CG3 CONECT H32 1 CG3 CONECT H33 1 CG3 CONECT HXT 1 OXT END HET DTG 20 HETNAM DTG DES-AMINO T-BUTYL GLYCINE FORMUL DTG C6 H12 O2 RESIDUE DTH 17 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB HG1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 CONECT HXT 1 OXT END HET DTH 17 HETNAM DTH D-THREONINE FORMUL DTH C4 H9 N1 O3 RESIDUE DTI 15 CONECT N10 3 C9 C11 C5 CONECT C9 3 N10 C14 C1 CONECT S13 2 C11 C14 CONECT C11 3 N10 S13 H11 CONECT C14 3 C9 S13 H14 CONECT C1 4 C9 H11A H12 H13 CONECT C5 4 N10 H51 H52 H53 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET DTI 15 HETNAM DTI 3,4-DIMETHYLTHIAZOLIUM ION FORMUL DTI C5 H8 N1 S1 1+ RESIDUE DTL 18 CONECT C1 4 C2 O1 H1C1 H1C2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 H4C1 H4C2 CONECT O1 2 C1 H1 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 H4 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H1 1 O1 CONECT HA 1 O2 CONECT HB 1 O3 CONECT H4 1 O4 END HET DTL 18 HETNAM DTL D-TREITOL FORMUL DTL C4 H10 O4 RESIDUE DTM 49 CONECT C2B 3 N1' N2' N3' CONECT C4B 3 C4A N3' N4' CONECT C4A 3 C4B C5B C8A CONECT C5B 3 C4A C6B H5' CONECT C6B 3 C5B C7' N9' CONECT C7' 3 C6B N8' H7' CONECT C8A 3 C4A N1' N8' CONECT C9' 4 C1' N9' HC91 HC92 CONECT C1' 3 C9' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' H6' CONECT C31 4 O3' H311 H312 H313 CONECT C41 4 O4' H411 H412 H413 CONECT C51 4 O5' H511 H512 H513 CONECT CN' 4 N9' HCN1 HCN2 HCN3 CONECT N1' 2 C2B C8A CONECT N2' 3 C2B HN21 HN22 CONECT N3' 2 C2B C4B CONECT N4' 3 C4B HN41 HN42 CONECT N8' 2 C7' C8A CONECT N9' 3 C6B C9' CN' CONECT O3' 2 C3' C31 CONECT O4' 2 C4' C41 CONECT O5' 2 C5' C51 CONECT H5' 1 C5B CONECT H7' 1 C7' CONECT HC91 1 C9' CONECT HC92 1 C9' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HCN1 1 CN' CONECT HCN2 1 CN' CONECT HCN3 1 CN' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN41 1 N4' CONECT HN42 1 N4' END HET DTM 49 HETNAM DTM 2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAM HETNAM 2 DTM INO]PYRIDO[2,3-D]PYRIMIDINE FORMUL DTM C18 H22 N6 O3 RESIDUE DTN 6 CONECT S1 3 O1 O2 S2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT S2 3 S1 O3 O4 CONECT O3 1 S2 CONECT O4 1 S2 END HET DTN 6 HETNAM DTN DITHIONITE FORMUL DTN O4 S2 2- RESIDUE DTO 19 CONECT S1 2 O1 C1 CONECT O1 2 S1 H1 CONECT C1 4 S1 C2 H12 H11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H2O1 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H3O1 CONECT C4 4 C3 S4 H42 H41 CONECT S4 2 C4 H4S CONECT H1 1 O1 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H2O1 1 O2 CONECT H3 1 C3 CONECT H3O1 1 O3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H4S 1 S4 END HET DTO 19 HETNAM DTO 1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-2,3-DIOL FORMUL DTO C4 H10 O3 S2 RESIDUE DTP 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET DTP 46 HETNAM DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE FORMUL DTP C10 H16 N5 O12 P3 RESIDUE DTQ 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 N12 CONECT C7 3 C4 C8 H71 CONECT C8 3 C7 C9 O26 CONECT C9 3 C8 C10 O31 CONECT C10 3 C5 C9 H101 CONECT N12 3 C6 C14 H121 CONECT C14 3 N12 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 O21 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT O21 2 C16 H211 CONECT O26 2 C8 C27 CONECT C27 4 O26 H271 H272 H273 CONECT O31 2 C9 C32 CONECT C32 4 O31 H321 H322 H323 CONECT H21 1 C2 CONECT H71 1 C7 CONECT H101 1 C10 CONECT H121 1 N12 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H211 1 O21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET DTQ 37 HETNAM DTQ 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE FORMUL DTQ C16 H15 N3 O3 RESIDUE DTR 27 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT END HET DTR 27 HETNAM DTR D-TRYPTOPHAN FORMUL DTR C11 H12 N2 O2 RESIDUE DTT 18 CONECT S1 2 C1 HS1 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 S4 H41 H42 CONECT S4 2 C4 HS2 CONECT HS1 1 S1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HS2 1 S4 END HET DTT 18 HETSYN DTT 1,4-DITHIOTHREITOL HETNAM DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE FORMUL DTT C4 H10 O2 S2 RESIDUE DTU 18 CONECT S1 2 C1 H1 CONECT C1 4 S1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 S4 H4C1 H4C2 CONECT S4 2 C4 H4 CONECT H1 1 S1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4 1 S4 END HET DTU 18 HETNAM DTU (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL FORMUL DTU C4 H10 O2 S2 RESIDUE DTV 18 CONECT S1 2 C1 H1 CONECT C1 4 S1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 S4 H4C1 H4C2 CONECT S4 2 C4 H4 CONECT H1 1 S1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4 1 S4 END HET DTV 18 HETNAM DTV (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL FORMUL DTV C4 H10 O2 S2 RESIDUE DTX 61 CONECT O23 1 C23 CONECT C23 3 O23 C22 O21 CONECT C22 3 C23 C20 H22 CONECT O21 2 C23 C21 CONECT C21 4 O21 C20 H211 H212 CONECT C20 3 C22 C21 C17 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C13 4 C17 C12 C18 C14 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C13 C15 O14 C8 CONECT C15 4 C16 C14 H151 H152 CONECT O14 2 C14 H14O CONECT C8 4 C14 C7 C9 HC8 CONECT C7 4 C8 C6 HC71 HC72 CONECT C9 4 C11 C8 C10 HC9 CONECT C10 4 C9 C1 C19 C5 CONECT C1 4 C10 C2 HC11 HC12 CONECT C19 4 C10 H191 H192 H193 CONECT C5 4 C10 C6 C4 HC5 CONECT C6 4 C7 C5 HC61 HC62 CONECT C4 4 C5 C3 HC41 HC42 CONECT C3 4 C4 C2 O32 HC3 CONECT C2 4 C1 C3 HC21 HC22 CONECT O32 2 C3 H32O CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14O 1 O14 CONECT HC8 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC9 1 C9 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC3 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H32O 1 O32 END HET DTX 61 HETSYN DTX 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPEN HETSYN 2 DTX TA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE HETNAM DTX DIGITOXIGENIN FORMUL DTX C23 H34 O4 RESIDUE DTY 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET DTY 24 HETNAM DTY D-TYROSINE FORMUL DTY C9 H11 N1 O3 RESIDUE DTZ 5 CONECT S1 2 ZN H1 CONECT ZN 2 S1 S2 CONECT S2 2 ZN H2 CONECT H1 1 S1 CONECT H2 1 S2 END HET DTZ 5 HETNAM DTZ zinc(II)hydrogensulfide FORMUL DTZ H2 S2 Zn1 RESIDUE DU 33 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET DU 33 HETNAM DU 2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL DU C9 H13 N2 O8 P1 RESIDUE DUC 14 CONECT N3 3 C2 C4 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 HN1 CONECT C6 4 N1 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 END HET DUC 14 HETSYN DUC DIHYDROURACIL HETNAM DUC DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL DUC C4 H6 N2 O2 RESIDUE DUD 38 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET DUD 38 HETNAM DUD DEOXYURIDINE-5'-DIPHOSPHATE FORMUL DUD C9 H14 N2 O11 P2 RESIDUE DUM 1 END HET DUM 1 HETNAM DUM DUMMY ATOMS FORMUL DUM X1 RESIDUE DUN 39 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HA CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A N3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT PB 4 O1B O2B O3B N3A CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT N3A 3 PA PB H3A CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HA 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H3B 1 O3B CONECT H3A 1 N3A END HET DUN 39 HETSYN DUN 2,4(1H,3H)-PYRIMIDINEDIONE, 1-[2-DEOXY-5-O-[HYDROXY(PHO HETSYN 2 DUN SPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-PENTOFURANOSYL]- HETNAM DUN 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE FORMUL DUN C9 H15 N3 O10 P2 RESIDUE DUO 64 CONECT N1 3 C2 C5 H1 CONECT C2 4 N1 C3 C33 C34 CONECT C3 3 C2 C4 O32 CONECT C4 3 C3 C5 C9 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 O31 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N13 CONECT C9 3 C4 C8 C11 CONECT C10 4 C11 H101 H102 H103 CONECT C11 4 C9 C10 C12 H11 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C8 C12 C14 CONECT C14 3 N13 C15 O30 CONECT C15 3 C14 C16 N23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O24 CONECT C20 3 C19 C21 O26 CONECT C21 3 C20 C22 O28 CONECT C22 3 C17 C21 N23 CONECT N23 3 C15 C22 H23 CONECT O24 2 C19 C25 CONECT C25 4 O24 H251 H252 H253 CONECT O26 2 C20 C27 CONECT C27 4 O26 H271 H272 H273 CONECT O28 2 C21 C29 CONECT C29 4 O28 H291 H292 H293 CONECT O30 1 C14 CONECT O31 2 C6 H31 CONECT O32 1 C3 CONECT C33 4 C2 H331 H332 H333 CONECT C34 3 C2 O35 O36 CONECT O35 1 C34 CONECT O36 2 C34 C37 CONECT C37 4 O36 H371 H372 H373 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H23 1 N23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H31 1 O31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET DUO 64 HETSYN DUO DUOCARMYCIN A HETNAM DUO 4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-IND HETNAM 2 DUO OLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDA HETNAM 3 DUO CENE-2-CARBOXYLIC ACID METHYL ESTER FORMUL DUO C26 H27 N3 O8 RESIDUE DUP 44 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H1 CONECT O3' 2 C3' H3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A N3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT N3A 3 PA PB H3A CONECT PB 4 N3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O1G O3G CONECT O2G 1 PG CONECT O1G 2 PG H1G CONECT O3G 2 PG H3G CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A 1 O2A CONECT H3A 1 N3A CONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H3G 1 O3G END HET DUP 44 HETNAM DUP 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE FORMUL DUP C9 H16 N3 O13 P3 RESIDUE DUR 28 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET DUR 28 HETNAM DUR 2'-DEOXYURIDINE FORMUL DUR C9 H12 N2 O5 RESIDUE DUT 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET DUT 43 HETNAM DUT DEOXYURIDINE-5'-TRIPHOSPHATE FORMUL DUT C9 H15 N2 O14 P3 RESIDUE DUX 60 CONECT F3' 1 C3' CONECT C3' 4 F3' C2' C4' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' N1 O4' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O4 1 C4 CONECT O2 1 C2 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' C17 CONECT C17 4 O5' C30 C24 C18 CONECT C30 3 C17 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C24 3 C17 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET DUX 60 HETSYN DUX 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURA HETSYN 2 DUX N-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE HETNAM DUX 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE FORMUL DUX C28 H25 F1 N2 O4 RESIDUE DVA 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET DVA 19 HETNAM DVA D-VALINE FORMUL DVA C5 H11 N1 O2 RESIDUE DVR 41 CONECT S1 4 C2 O1A O1B HS1 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 N5 C4A CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 ND2 CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 O8 HC8 CONECT C9 3 C7 CG HC9 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N12 O12 CONECT N12 3 C12 H121 H122 CONECT O12 1 C12 CONECT O8 1 C8 CONECT C4A 3 C4 O4A O4B CONECT O4A 2 C4A HXT CONECT O4B 1 C4A CONECT O1A 1 S1 CONECT O1B 1 S1 CONECT CG 3 C9 CD1 ND2 CONECT CD1 3 CG CE1 HD1 CONECT ND2 3 C6 CG CE2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 ND2 CZ HE2 CONECT CZ 3 CE1 CE2 HCZ CONECT HS1 1 S1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HN5 1 N5 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HXT 1 O4A CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HCZ 1 CZ END HET DVR 41 HETNAM DVR 3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIEN HETNAM 2 DVR YLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID FORMUL DVR C16 H15 N3 O6 S1 RESIDUE DVT 38 CONECT O28 1 V10 CONECT O18 2 V10 V3 CONECT O15 2 V10 V1 CONECT O5 1 V1 CONECT O27 2 V10 V9 CONECT O4 2 V1 V9 CONECT O8 3 V9 V7 V2 CONECT O26 1 V9 CONECT O24 3 V9 V7 V8 CONECT O11 2 V7 V5 CONECT O25 1 V7 CONECT O21 2 V7 V6 CONECT O19 2 V6 V4 CONECT O22 1 V6 CONECT O6 2 V6 V5 CONECT O20 2 V6 V8 CONECT O23 2 V10 V8 CONECT O16 2 V5 V2 CONECT O14 1 V5 CONECT O1 2 V1 V2 CONECT O17 3 V8 V4 V3 CONECT O13 2 V5 V4 CONECT O12 1 V4 CONECT O9 3 V2 V4 V3 CONECT O3 2 V1 V3 CONECT O10 1 V3 END HET DVT 38 HETNAM DVT DECAVANADATE FORMUL DVT O28 V10 6- RESIDUE DVV 153 CONECT O71 2 C70 H71 CONECT C70 3 O71 O80 C69 CONECT O80 1 C70 CONECT C69 4 C70 N68 C72 H69 CONECT N68 3 C69 C56 H68 CONECT C56 3 N68 O57 C55 CONECT O57 1 C56 CONECT C55 4 C56 N54 C58 H55 CONECT N54 3 C55 C45 H54 CONECT C45 3 N54 O46 C44 CONECT O46 1 C45 CONECT C44 4 C45 N43 C47 H44 CONECT N43 3 C44 C34 H43 CONECT C34 3 N43 O35 C33 CONECT O35 1 C34 CONECT C33 4 C34 N32 C36 H33 CONECT N32 3 C33 C26 H32 CONECT C26 3 N32 O27 C25 CONECT O27 1 C26 CONECT C25 4 C26 N24 C28 H25 CONECT N24 3 C25 C12 H24 CONECT C12 3 N24 O13 C11 CONECT O13 1 C12 CONECT C11 4 C12 N10 C14 H11 CONECT N10 3 C11 C4 H10 CONECT C4 3 N10 O5 C3 CONECT O5 1 C4 CONECT C3 4 C4 N2 C6 H3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H11A H12 H13 CONECT C6 4 C3 C7 H61A H62A CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C14 4 C11 O15 C16 H14 CONECT O15 2 C14 H15 CONECT C16 3 C14 C18 C17 CONECT C18 3 C16 C20 H18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 O22 C19 CONECT O22 2 C21 C40 CONECT C40 3 O22 C38 C41 CONECT C38 3 C40 C36 H38 CONECT C36 3 C33 C38 C37 CONECT C37 3 C36 C39 H37 CONECT C39 3 C37 O66 C41 CONECT O66 2 C39 C65 CONECT C65 3 O66 C63 C64 CONECT C63 3 C65 C61 H63 CONECT C61 3 C63 C60 H61 CONECT C60 3 C61 C62 C58 CONECT C62 3 C60 C64 H62 CONECT C64 3 C65 C62 CL6 CONECT CL6 1 C64 CONECT C58 4 C55 C60 O59 H58 CONECT O59 2 C58 H59 CONECT C41 3 C40 C39 O42 CONECT O42 2 C41 C1' CONECT C1' 4 O42 O5' C2' H1' CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' H6' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H1 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' H4 CONECT C19 3 C21 CL2 C17 CONECT CL2 1 C19 CONECT C17 3 C16 C19 H17 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 H311 H312 CONECT C47 3 C44 C49 C48 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C52 H51 CONECT C52 3 C51 O53 C50 CONECT O53 2 C52 H53 CONECT C50 3 C52 C48 C73 CONECT C48 3 C47 C50 H48 CONECT C73 3 C50 C75 C72 CONECT C75 3 C73 O79 C76 CONECT O79 2 C75 H79 CONECT C76 3 C75 C77 H76 CONECT C77 3 C76 O78 C74 CONECT O78 2 C77 H78 CONECT C74 3 C77 C72 H74 CONECT C72 3 C69 C73 C74 CONECT H71 1 O71 CONECT H69 1 C69 CONECT H68 1 N68 CONECT H55 1 C55 CONECT H54 1 N54 CONECT H44 1 C44 CONECT H43 1 N43 CONECT H33 1 C33 CONECT H32 1 N32 CONECT H25 1 C25 CONECT H24 1 N24 CONECT H11 1 C11 CONECT H10 1 N10 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H61A 1 C6 CONECT H62A 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H14 1 C14 CONECT H15 1 O15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H63 1 C63 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H58 1 C58 CONECT H59 1 O59 CONECT H1' 1 C1' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6' 1 O6' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H4 1 O2' CONECT H17 1 C17 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H53 1 O53 CONECT H48 1 C48 CONECT H79 1 O79 CONECT H76 1 C76 CONECT H78 1 O78 CONECT H74 1 C74 END HET DVV 153 HETNAM DVV DESVANCOSAMINYL VANCOMYCIN FORMUL DVV C59 H62 Cl2 N8 O22 RESIDUE DW2 52 CONECT O11 1 C10 CONECT C10 2 O11 RU18 CONECT C12 4 RU18 C13 C17 H121 CONECT C13 4 RU18 C12 C14 H131 CONECT C14 4 RU18 C13 C16 H141 CONECT C16 4 RU18 C14 C17 H161 CONECT C17 3 RU18 C12 C16 CONECT N21 3 RU18 C6 C7 CONECT C6 4 N21 C5 H6 H61 CONECT C5 4 C6 C4 H5 H51 CONECT C4 3 C5 C3 H4 CONECT N19 4 RU18 C23 C22 H19 CONECT C23 4 N19 C28 C24 H223 CONECT C28 4 C23 C27 C29 H228 CONECT C27 4 C28 C26 H27 H271 CONECT C26 4 C27 C25 O15 H226 CONECT C25 4 C26 C24 H25 H251 CONECT C24 4 C23 C25 H24 H241 CONECT O15 2 C26 H15 CONECT C29 3 C28 C22 C30 CONECT C22 3 N19 C29 C7 CONECT C7 3 N21 C22 C3 CONECT C3 3 C4 C7 C2 CONECT C30 3 C29 C2 C31 CONECT C2 3 C3 C30 C1 CONECT C31 3 C30 O8 N20 CONECT O8 1 C31 CONECT N20 3 C31 C1 H20 CONECT C1 3 C2 N20 O9 CONECT O9 1 C1 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H6 1 C6 CONECT H61 1 C6 CONECT H5 1 C5 CONECT H51 1 C5 CONECT H4 1 C4 CONECT H19 1 N19 CONECT H223 1 C23 CONECT H228 1 C28 CONECT H27 1 C27 CONECT H271 1 C27 CONECT H226 1 C26 CONECT H25 1 C25 CONECT H251 1 C25 CONECT H24 1 C24 CONECT H241 1 C24 CONECT H15 1 O15 CONECT H20 1 N20 END HET DW2 52 HETNAM DW2 RU-PYRIDOCARBAZOLE-2 FORMUL DW2 C23 H21 N3 O4 Ru1 RESIDUE DX5 27 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET DX5 27 HETSYN DX5 D-HYLITOL-5-PHOSPHATE HETNAM DX5 D-XYLITOL-5-PHOSPHATE FORMUL DX5 C5 H13 O8 P1 RESIDUE DX9 61 CONECT C12 3 C13 C8 H12 CONECT C13 3 C12 C11 C14 CONECT C11 3 C13 C10 H11 CONECT C10 3 C11 C7 H10 CONECT C7 3 C10 C6 C8 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C9 C2 CONECT C9 3 C4 C8 H9 CONECT C8 3 C12 C7 C9 CONECT C2 3 C4 N2 N1 CONECT N2 2 C2 HN21 CONECT N1 3 C2 HN12 HN11 CONECT C14 4 C13 C15 H141 H142 CONECT C22 3 O23 O24 C15 CONECT O23 1 C22 CONECT O24 2 C22 HO4 CONECT C15 4 C14 C22 C16 H15 CONECT N28 3 C27 C29 C31 CONECT C27 4 N28 C26 H227 H127 CONECT C26 4 C27 C30 O25 H26 CONECT C30 4 C26 C29 H130 H230 CONECT C29 4 N28 C30 H129 H229 CONECT C31 3 N28 N32 C33 CONECT N32 2 C31 HN31 CONECT C33 4 C31 H331 H332 H333 CONECT C21 3 C20 C16 H21 CONECT C20 3 C21 C19 H20 CONECT C17 3 C18 C16 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 O25 CONECT O25 2 C26 C19 CONECT C16 3 C15 C21 C17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H227 1 C27 CONECT HN21 1 N2 CONECT HN12 1 N1 CONECT HN11 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO4 1 O24 CONECT H15 1 C15 CONECT H127 1 C27 CONECT H130 1 C30 CONECT H129 1 C29 CONECT H229 1 C29 CONECT HN31 1 N32 CONECT H230 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H26 1 C26 END HET DX9 61 HETSYN DX9 DX9056A HETNAM DX9 (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[ HETNAM 2 DX9 (1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic HETNAM 3 DX9 acid FORMUL DX9 C26 H28 N4 O3 RESIDUE DXA 61 CONECT C1 3 O1 C9A C2 CONECT O1 1 C1 CONECT C9A 3 C1 C4A C9 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C4A H4A H4E CONECT C4A 3 C9A C4 C10 CONECT C10 3 C4A C5A H10 CONECT C5A 3 C10 C5 C8A CONECT C5 3 C5A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C6' CONECT C8 3 C7 O8 C8A CONECT O8 2 C8 HO8 CONECT C8A 3 C5A C8 C9 CONECT C9 3 C9A C8A O9 CONECT O9 2 C9 HO9 CONECT CME 4 O1' H11 H12 H13 CONECT C6' 4 C7 C7' C8' H6' CONECT C1' 4 C3 O1' C2' H1' CONECT O1' 2 CME C1' CONECT C2' 3 C1' O2' C3' CONECT O2' 1 C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4 CONECT C5' 4 C4' H51 H52 H53 CONECT C7' 4 C6' H71 H72 H73 CONECT C8' 4 C6' C9' H81 H82 CONECT C9' 4 C8' H91 H92 H93 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4A 1 C4 CONECT H4E 1 C4 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H11 1 CME CONECT H12 1 CME CONECT H13 1 CME CONECT H6' 1 C6' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT HO4 1 O4' CONECT H51 1 C5' CONECT H52 1 C5' CONECT H53 1 C5' CONECT H71 1 C7' CONECT H72 1 C7' CONECT H73 1 C7' CONECT H81 1 C8' CONECT H82 1 C8' CONECT H91 1 C9' CONECT H92 1 C9' CONECT H93 1 C9' END HET DXA 61 HETNAM DXA 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR HETNAM 2 DXA OXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE FORMUL DXA C24 H30 O7 RESIDUE DXB 52 CONECT C1 3 O1 C9A C2 CONECT O1 1 C1 CONECT C9A 3 C1 C4A C9 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C1S H3 CONECT C4 4 C3 C4A H4A H4E CONECT C4A 3 C9A C4 C10 CONECT C10 3 C4A C5A H10 CONECT C5A 3 C10 C5 C8A CONECT C5 3 C5A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CC7 C8 CONECT CC7 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 O8 C8A CONECT O8 2 C8 HO8 CONECT C8A 3 C5A C8 C9 CONECT C9 3 C9A C8A O9 CONECT O9 2 C9 HO9 CONECT CME 4 O1S HM11 HM12 HM13 CONECT C1S 4 C3 O1S C2S HS1 CONECT O1S 2 CME C1S CONECT C2S 3 C1S O2S C3S CONECT O2S 1 C2S CONECT C3S 4 C2S O3S C4S HS3 CONECT O3S 2 C3S HO3 CONECT C4S 4 C3S O4S C5S HS4 CONECT O4S 2 C4S HO4 CONECT C5S 4 C4S HM51 HM52 HM53 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4A 1 C4 CONECT H4E 1 C4 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HM71 1 CC7 CONECT HM72 1 CC7 CONECT HM73 1 CC7 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HM11 1 CME CONECT HM12 1 CME CONECT HM13 1 CME CONECT HS1 1 C1S CONECT HS3 1 C3S CONECT HO3 1 O3S CONECT HS4 1 C4S CONECT HO4 1 O4S CONECT HM51 1 C5S CONECT HM52 1 C5S CONECT HM53 1 C5S END HET DXB 52 HETNAM DXB 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR HETNAM 2 DXB OXYPENTYL)-8,9-DIHYDROXY-7-METHYL-ANTHRACENE FORMUL DXB C21 H24 O7 RESIDUE DXC 68 CONECT C1 4 C2 C6 O2 H1 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 C10 C18 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C1 C5 H62 H61 CONECT C7 4 C3 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C4 C9 C14 H10 CONECT C11 4 C9 C12 C15 H11 CONECT C12 4 C11 C13 C17 C20 CONECT C13 4 C12 C14 O1 H13 CONECT C14 4 C10 C13 H142 H141 CONECT C15 4 C11 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C12 C16 C19 H17 CONECT C18 4 C4 H183 H182 H181 CONECT C19 4 C17 C21 C24 H19 CONECT O1 2 C13 H1O1 CONECT O2 2 C1 H2 CONECT C20 4 C12 H203 H202 H201 CONECT C21 4 C19 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 3 C22 O3 O4 CONECT O3 1 C23 CONECT O4 2 C23 HO4 CONECT C24 4 C19 H243 H242 H241 CONECT H1 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H17 1 C17 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H19 1 C19 CONECT H1O1 1 O1 CONECT H2 1 O2 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT HO4 1 O4 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 END HET DXC 68 HETSYN DXC DEOXYCHOLIC ACID HETNAM DXC (3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACI HETNAM 2 DXC D FORMUL DXC C24 H40 O4 RESIDUE DXD 26 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C6' C3' H4' CONECT C1' 4 C6' O6' C2' H1' CONECT C6' 4 C4' C1' H6'1 H6'2 CONECT O6' 2 C1' H7' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7' 1 O6' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET DXD 26 HETNAM DXD (1S,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL FORMUL DXD C6 H13 O6 P1 RESIDUE DXE 16 CONECT C4 4 O2 H41 H42 H43 CONECT O2 2 C4 C3 CONECT C3 4 O2 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 C1 CONECT C1 4 O1 H11 H12 H13 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET DXE 16 HETNAM DXE 1,2-DIMETHOXYETHANE FORMUL DXE C4 H10 O2 RESIDUE DXG 21 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 C5 H41 H42 CONECT O5 2 C5 HO51 CONECT C5 4 C4 O5 C6 H51 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO51 1 O5 CONECT H51 1 C5 END HET DXG 21 HETNAM DXG 4-DEOXYGLUCARATE FORMUL DXG C6 H8 O7 2- RESIDUE DXN 26 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C6' C3' H4' CONECT C1' 4 C6' O6' C2' H1' CONECT C6' 4 C4' C1' H6'1 H6'2 CONECT O6' 2 C1' H7' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7' 1 O6' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET DXN 26 HETNAM DXN (1R,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL FORMUL DXN C6 H13 O6 P1 RESIDUE DXP 24 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 O5 H51 H52 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P CONECT P 4 O5 O2P O1P O3P CONECT O2P 2 P HOP2 CONECT O1P 2 P HOP1 CONECT O3P 1 P CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP1 1 O1P END HET DXP 24 HETNAM DXP 1-DEOXY-D-XYLULOSE-5-PHOSPHATE FORMUL DXP C5 H11 O7 P1 RESIDUE DXT 56 CONECT C1 3 O1 C2 C4B CONECT O1 1 C1 CONECT C2 3 C1 C21 C3 CONECT O21 1 C21 CONECT C21 3 C2 O21 N21 CONECT N21 3 C21 H211 H212 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C4A H4 CONECT N4 3 C4 C41 C42 CONECT C41 4 N4 H411 H412 H413 CONECT C42 4 N4 H421 H422 H423 CONECT C4A 4 C4 C5 C4B H4A CONECT C5 4 C4A O5 C5A H5 CONECT O5 2 C5 HO5 CONECT C5A 4 C5 C6 C5B H5A CONECT C6 4 C5A C61 C6A H6 CONECT C61 4 C6 H611 H612 H613 CONECT C6A 3 C6 C7 C6B CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C6B CONECT O10 2 C10 H10 CONECT C6B 3 C6A C10 C11 CONECT C11 3 C6B O11 C5B CONECT O11 1 C11 CONECT C5B 3 C5A C11 C12 CONECT C12 3 C5B O12 C4B CONECT O12 2 C12 H12 CONECT C4B 4 C1 C4A C12 O13 CONECT O13 2 C4B H13 CONECT H10 1 O10 CONECT H12 1 O12 CONECT H13 1 O13 CONECT H211 1 N21 CONECT H212 1 N21 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H4A 1 C4A CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H5A 1 C5A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 END HET DXT 56 HETSYN DXT DOXYTETRACYCLINE, DOXYCYCLINE HETNAM DXT (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A HETNAM 2 DXT -PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A- HETNAM 3 DXT OCTAHYDROTETRACENE-2-CARBOXAMIDE FORMUL DXT C22 H24 N2 O8 RESIDUE DXX 14 CONECT C1 3 O1 OXT CA CONECT O1 2 C1 H1 CONECT OXT 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT H1 1 O1 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO2 1 O2 END HET DXX 14 HETNAM DXX METHYLMALONIC ACID FORMUL DXX C4 H6 O4 RESIDUE DYB 26 CONECT BD 3 OE1 OE2 OE3 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT CZ2 4 OE2 CZ3 HZ22 HZ23 CONECT OE3 2 BD CZ3 CONECT CZ3 4 CZ2 OE3 HZ32 HZ33 CONECT CZ1 4 OE1 CH HZ12 HZ13 CONECT CH 4 CZ1 CQ HH2 HH3 CONECT CQ 4 CH CI HQ2 HQ3 CONECT CI 4 CQ NK HI2 HI3 CONECT NK 4 CI HK1 HK2 HK3 CONECT HZ22 1 CZ2 CONECT HZ23 1 CZ2 CONECT HZ32 1 CZ3 CONECT HZ33 1 CZ3 CONECT HZ12 1 CZ1 CONECT HZ13 1 CZ1 CONECT HH2 1 CH CONECT HH3 1 CH CONECT HQ2 1 CQ CONECT HQ3 1 CQ CONECT HI2 1 CI CONECT HI3 1 CI CONECT HK1 1 NK CONECT HK2 1 NK CONECT HK3 1 NK END HET DYB 26 HETNAM DYB 4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM FORMUL DYB C6 H15 B1 N1 O3 1+ RESIDUE DYG 39 CONECT N 3 CA1 HN1 HN2 CONECT OD2 2 CG1 HD2 CONECT OD1 1 CG1 CONECT CG1 3 OD2 OD1 CB1 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 N CB1 C1 HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 H1 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HD2 1 OD2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HN1 1 N CONECT HN2 1 N CONECT HB2 1 CB2 CONECT H1 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 END HET DYG 39 HETSYN DYG CHROMOPHORE (ASP-TYR-GLY) HETNAM DYG (3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphe HETNAM 2 DYG nyl)methylidene]-5-oxo-imidazol-2-yl]propanoic acid FORMUL DYG C15 H15 N3 O6 RESIDUE DYM 37 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 O7 H6 CONECT C7 4 C8 O7 H71 H72 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C6 C7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT H1A 1 O1A CONECT HO4 1 O4 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET DYM 37 HETSYN DYM 2,3-DIHYDROXYPROPYL ETHER MIMETIC HETNAM DYM 6-(2,3-DIHYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDR HETNAM 2 DYM OXY-4H-PYRAN-2-CARBOXYLIC ACID FORMUL DYM C11 H17 N1 O8 RESIDUE DYP 59 CONECT CAY 4 CAX HAY1 HAY2 HAY3 CONECT CAX 4 CAY CAW HAX1 HAX2 CONECT CAW 3 CAX OBF CAV CONECT OBF 1 CAW CONECT CAV 4 CAW CAU CAI HAV CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU NAG HAT1 HAT2 CONECT CAI 4 CAV CAH HAI1 HAI2 CONECT CAH 4 CAI NAG HAH1 HAH2 CONECT NAG 3 CAT CAH CAF CONECT CAF 4 NAG CAE HAF1 HAF2 CONECT CAE 3 CAF CAS CAD CONECT CAS 3 CAE CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAQ HAC CONECT CAQ 3 CAR CAC N10 CONECT N10 3 CAQ C9 H10 CONECT C9 4 N10 C6 H91 H92 CONECT C6 3 C9 C7 N5 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N8 N1 C4A CONECT N1 2 C8A C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN41 HN42 CONECT C4A 3 C8A C4 N5 CONECT N5 2 C6 C4A CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAV 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT H10 1 N10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DYP 59 HETNAM DYP 1-[1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZYL HETNAM 2 DYP )PIPERIDIN-4-YL]PROPAN-1-ONE FORMUL DYP C22 H28 N8 O1 RESIDUE DZ8 51 CONECT C96 4 C94 H961 H962 H963 CONECT C94 4 C96 C95 N94 H94 CONECT C95 4 C94 H951 H952 H953 CONECT N94 3 C94 C93 HN94 CONECT C93 4 N94 C92 H931 H932 CONECT C92 4 C93 C91 H921 H922 CONECT C91 4 C92 N9 H911 H912 CONECT N9 3 C91 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 F2 N1 CONECT F2 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 C81 CONECT C81 4 C8 C1' H811 H812 CONECT C1' 3 C81 C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' O3' C4' CONECT O3' 2 C5' C7' CONECT C7' 4 O3' O1' H7'1 H7'2 CONECT O1' 2 C7' C4' CONECT C4' 3 C5' O1' C3' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' I CONECT I 1 C2' CONECT H961 1 C96 CONECT H962 1 C96 CONECT H963 1 C96 CONECT H94 1 C94 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H953 1 C95 CONECT HN94 1 N94 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H911 1 C91 CONECT H912 1 C91 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H3' 1 C3' END HET DZ8 51 HETNAM DZ8 2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-( HETNAM 2 DZ8 ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE FORMUL DZ8 C19 H22 F1 I1 N6 O2 RESIDUE DZF 52 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET DZF 52 HETNAM DZF 5-DEAZAFOLIC ACID FORMUL DZF C20 H20 N6 O6 RESIDUE DZN 50 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H6C1 H6C2 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 C18 CONECT C18 3 O1 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C27 CONECT C22 3 C21 C23 O24 CONECT C23 3 C18 C22 H23 CONECT O24 2 C22 C25 CONECT C25 3 O24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 3 C21 C26 O35 CONECT O35 1 C27 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 O34 C32 CONECT O34 2 C31 H34 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H1 1 C1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H34 1 O34 CONECT H32 1 C32 CONECT H33 1 C33 END HET DZN 50 HETSYN DZN 4',7-DIHYDROXYISOFLAVONE; 7-O-B-D-GLUCOPYRANOSIDE HETNAM DZN DAIDZIN FORMUL DZN C21 H20 O9 RESIDUE DZP 33 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C12 C13 N15 CONECT C6 3 C7 C13 N2 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C14 CL CONECT C11 3 C1 C12 H11 CONECT C12 3 C4 C5 C11 CONECT C13 3 C5 C6 C14 CONECT C14 3 C9 C13 H14 CONECT N15 2 C5 C17 CONECT C17 4 N15 C18 H171 H172 CONECT C18 3 C17 N2 O1 CONECT C20 4 N2 H201 H202 H203 CONECT N2 3 C6 C18 C20 CONECT O1 1 C18 CONECT CL 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET DZP 33 HETNAM DZP 7-CHLORO-1-METHYL-5-PHENYL-1,3-DIHYDRO-2H-1,4-BENZODIAZ HETNAM 2 DZP EPIN-2-ONE FORMUL DZP C16 H13 Cl1 N2 O1 RESIDUE DZZ 14 CONECT O4 2 P1 HO4 CONECT P1 4 O4 S1 O2 O1 CONECT S1 1 P1 CONECT O2 2 P1 C1 CONECT C1 4 O2 H11 H12 H13 CONECT O1 2 P1 C2 CONECT C2 4 O1 H21 H22 H23 CONECT HO4 1 O4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET DZZ 14 HETSYN DZZ DIMETHYL THIOPHOSPHATE HETNAM DZZ O,O-DIMETHYL HYDROGEN THIOPHOSPHATE FORMUL DZZ C2 H7 O3 P1 S1 RESIDUE E 73 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C10 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1 3 C2A C12 H1 CONECT C2A 3 C1 C3 H2A CONECT C3 3 C2A C3A H3 CONECT C3A 3 C3 C4A C13 CONECT C4A 3 C3A C5B H4A CONECT C5B 3 C4A C5M H5B CONECT C5M 3 C5B C6B C14 CONECT C6B 3 C5M C6A H6B CONECT C6A 3 C6B C7 C15 CONECT C7 4 C6A O7 C8A H7 CONECT O7 2 C7 HO7 CONECT C8A 4 C7 O8 C9 H8A CONECT O8 2 C8A HO8 CONECT C9 4 C8A O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 N6 C9 C15 H10 CONECT C11 3 C16 C17 H11 CONECT C12 3 C1 C13 C17 CONECT C13 3 C3A C12 C14 CONECT C14 3 C5M C13 C16 CONECT C15 3 C6A C10 C16 CONECT C16 3 C11 C14 C15 CONECT C17 3 C11 C12 H17 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H2A 1 C2A CONECT H3 1 C3 CONECT H4A 1 C4A CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8A 1 C8A CONECT HO8 1 O8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 END HET E 73 HETNAM E N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDROXY-7,8,9,10-TETRA H HETNAM 2 E YDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'-MONOPHO HETNAM 3 E SPHATE FORMUL E C30 H28 N5 O9 P1 RESIDUE E04 62 CONECT O26 1 C20 CONECT C20 3 O26 C21 O19 CONECT C21 4 C20 C25 C24 C22 CONECT C25 4 C21 H251 H252 H253 CONECT C24 4 C21 H241 H242 H243 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C17 H231 H232 CONECT C17 4 C23 O19 C13 C16 CONECT O19 2 C20 C17 CONECT C13 4 C17 C18 C14 C12 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C17 C15 H161 H162 CONECT C8 4 C14 C9 C7 H8 CONECT C9 4 C8 C11 C10 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT C10 3 C9 C1 C5 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C27 C4 CONECT C27 3 C3 O29 N28 CONECT O29 1 C27 CONECT N28 3 C27 H281 H282 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C8 C6 H71 H72 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET E04 62 HETNAM E04 3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5' HETNAM 2 E04 -DIMETHYL-6'OXO)TETRAHYDROPYRAN FORMUL E04 C25 H33 N1 O3 RESIDUE E09 39 CONECT C1 3 C2 C5 N1 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C6 N19 CONECT C5 3 C1 C6 H51 CONECT C6 3 C4 C5 O9 CONECT O8 1 C2 CONECT O9 1 C6 CONECT N1 3 C1 C11 C12 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 N1 C11 H121 H122 CONECT C17 3 C3 C18 C20 CONECT C18 3 C17 N19 C25 CONECT N19 3 C4 C18 C31 CONECT C20 4 C17 O21 H201 H202 CONECT O21 2 C20 H21 CONECT C25 4 C18 C26 H251 H252 CONECT C26 4 C25 C7 H261 H262 CONECT C7 4 C26 O1 H71 H72 CONECT C31 4 N19 H311 H312 H313 CONECT O1 2 C7 HO1 CONECT H51 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 O21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HO1 1 O1 END HET E09 39 HETNAM E09 3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7-D HETNAM 2 E09 IONE]-PROPANOL FORMUL E09 C15 H18 N2 O4 RESIDUE E10 76 CONECT C1 3 N2 C6 O7 CONECT N2 3 C1 C3 H2 CONECT C3 3 N2 C4 C9 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 1 C1 CONECT C9 4 C3 C14 H9C1 H9C2 CONECT C10 4 C4 C13 N17 H10 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT N17 3 C10 C24 H17 CONECT C24 4 N17 C63 H241 H242 CONECT C29 3 N30 C34 O35 CONECT N30 3 C29 C31 H30 CONECT C31 3 N30 C32 C36 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT O35 1 C29 CONECT C36 4 C31 C39 H361 H362 CONECT C37 4 C32 C38 N40 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C36 C38 H391 H392 CONECT N40 3 C37 C41 H40 CONECT C41 4 N40 C70 H411 H412 CONECT C63 4 C24 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 4 C65 C67 H661 H662 CONECT C67 4 C66 C68 H671 H672 CONECT C68 4 C67 C69 H681 H682 CONECT C69 4 C68 C70 H691 H692 CONECT C70 4 C41 C69 H701 H702 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 N17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H40 1 N40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 END HET E10 76 HETNAM E10 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-Q HETNAM 2 E10 UINOLYNYL]-1,10-DIAMINODECANE DIHYDROCHLORIDE FORMUL E10 C28 H42 N4 O2 RESIDUE E12 82 CONECT C1 3 N2 O7 C6 CONECT N2 3 C1 C3 H2 CONECT O7 1 C1 CONECT C4 3 C5 C10 C3 CONECT C5 3 C4 C6 H5 CONECT C14 4 C9 C13 H141 H142 CONECT N17 3 C24 C10 H17 CONECT C24 4 N17 C63 H241 H242 CONECT C6 3 C1 C5 H6 CONECT C9 4 C14 C3 H9C1 H9C2 CONECT C10 4 C4 N17 C13 H10 CONECT C13 4 C14 C10 H131 H132 CONECT C63 4 C24 C64 H631 H632 CONECT C29 3 N30 C34 O35 CONECT C3 3 N2 C4 C9 CONECT N30 3 C29 C31 H30 CONECT C31 3 N30 C32 C36 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT O35 1 C29 CONECT C36 4 C31 C39 H361 H362 CONECT C37 4 C32 C38 N40 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C36 C38 H391 H392 CONECT N40 3 C37 C41 H40 CONECT C41 4 N40 C72 H411 H412 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 4 C65 C67 H661 H662 CONECT C67 4 C66 C68 H671 H672 CONECT C68 4 C67 C69 H681 H682 CONECT C69 4 C68 C70 H691 H692 CONECT C70 4 C69 C71 H701 H702 CONECT C71 4 C70 C72 H711 H712 CONECT C72 4 C41 C71 H721 H722 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 N17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H40 1 N40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 END HET E12 82 HETNAM E12 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-Q HETNAM 2 E12 UINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE FORMUL E12 C30 H46 N4 O2 RESIDUE E1H 8 CONECT N1 2 CA1 HN11 CONECT CA1 3 N1 CB1 HA12 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT HN11 1 N1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 END HET E1H 8 HETNAM E1H ETHANIMINE FORMUL E1H C2 H5 N1 RESIDUE E1P 28 CONECT C3 4 C2 N1 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 4 C2 C5 H1C1 H1C2 CONECT C5 4 C1 C4 H5C1 H5C2 CONECT C4 4 C5 N1 H4C1 H4C2 CONECT N1 3 C3 C4 C6 CONECT C6 3 N1 O2 C7 CONECT O2 1 C6 CONECT C7 3 C6 O3 O4 CONECT O3 1 C7 CONECT O4 2 C7 C8 CONECT C8 4 O4 C9 H8C1 H8C2 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET E1P 28 HETNAM E1P ETHYL OXO(PIPERIDIN-1-YL)ACETATE FORMUL E1P C9 H15 N1 O3 RESIDUE E1X 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C10 C6 CONECT C10 4 N1 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT O6 1 C6 CONECT C6 3 N1 O6 C5 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H1 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET E1X 42 HETSYN E1X N1-ETHYL-2'-DEOXYXANTHOSINE 5'-MONOPHOSPHATE HETNAM E1X PHOSPHORIC ACID MONO-[5-(1-ETHYL-2,6-DIOXO-1,2,3,6-TETR HETNAM 2 E1X AHYDRO-PURIN-9-YL)-3-HYDROXY-TETRAHYDRO-FURAN-2-YLMETHY HETNAM 3 E1X L]ESTER FORMUL E1X C12 H17 N4 O8 P1 RESIDUE E20 57 CONECT C1 3 C2 C6 O25 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 O24 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C4 C8 H91 H92 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C17 4 N14 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O24 1 C7 CONECT O25 2 C1 C26 CONECT C26 4 O25 H261 H262 H263 CONECT O27 2 C2 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET E20 57 HETSYN E20 E2020 HETNAM E20 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERI HETNAM 2 E20 DINE FORMUL E20 C24 H29 N1 O3 RESIDUE E2P 54 CONECT C1 4 C2 H13 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HO6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H78 H79 CONECT C12 3 C11 O12 C13 CONECT O12 1 C12 CONECT C13 3 C9 C12 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O21 O20 CONECT O21 1 C20 CONECT O20 2 C20 HXT CONECT H13 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H78 1 C11 CONECT H79 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HXT 1 O20 END HET E2P 54 HETNAM E2P PROSTAGLANDIN B2 FORMUL E2P C20 H30 O4 RESIDUE E3G 62 CONECT C1' 4 C2' O7' O20 H1' CONECT C2' 4 C1' C3' O8' H2' CONECT C3' 4 C2' C4' O9' H3' CONECT C4' 4 C3' C5' O10 H4' CONECT C5' 4 C4' C6' O7' H5' CONECT C6' 3 C5' O11 O12 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O19 CONECT C18 4 C13 H181 H182 H183 CONECT O8' 2 C2' HO8 CONECT O9' 2 C3' HO9 CONECT O10 2 C4' HO1 CONECT O11 1 C6' CONECT O12 2 C6' HO2 CONECT O7' 2 C1' C5' CONECT O20 2 C1' C3 CONECT O19 1 C17 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO8 1 O8' CONECT HO9 1 O9' CONECT HO1 1 O10 CONECT HO2 1 O12 END HET E3G 62 HETNAM E3G ESTRONE BETA-D-GLUCURONIDE FORMUL E3G C24 H30 O8 RESIDUE E3O 45 CONECT C2 4 C3 C12 C21 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 C7 C10 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 4 C5 O1 C8 H7 CONECT O1 2 C7 H1 CONECT C8 4 C7 O2 C9 H8 CONECT O2 2 C8 HA CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C5 C9 C12 H10 CONECT C12 4 C2 C10 C14 H12 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 O3 C19 CONECT O3 2 C18 H3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C2 C16 C20 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H12 1 C12 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H1 1 O1 CONECT H8 1 C8 CONECT HA 1 O2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H3 1 O3 CONECT H19 1 C19 CONECT H20 1 C20 END HET E3O 45 HETNAM E3O (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL FORMUL E3O C18 H24 O3 RESIDUE E4D 62 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C33 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N28 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET E4D 62 HETSYN E4D COMPOUND 4-D HETNAM E4D (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHY HETNAM 2 E4D DRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL FORMUL E4D C27 H29 N1 O4 S1 RESIDUE E4H 49 CONECT CAD 4 CAR HAD1 HAD2 HAD3 CONECT CAR 4 CAD CAL CAT HAR CONECT CAL 4 CAR CAQ HAL1 HAL2 CONECT CAQ 4 CAL CAC CAN HAQ CONECT CAC 4 CAQ HAC1 HAC2 HAC3 CONECT CAN 3 CAQ OAF CAI CONECT OAF 1 CAN CONECT CAI 3 CAN CAJ HAI CONECT CAJ 3 CAI CAP HAJ CONECT CAP 4 CAJ CAB CAU HAP CONECT CAB 4 CAP HAB1 HAB2 HAB3 CONECT CAU 4 CAP CAK OAM HAU CONECT CAK 4 CAU CAA HAK1 HAK2 CONECT CAA 4 CAK HAA1 HAA2 HAA3 CONECT OAM 2 CAU CAO CONECT CAO 3 OAM OAG CAS CONECT OAG 1 CAO CONECT CAS 4 CAO CAE CAT HAS CONECT CAE 4 CAS HAE1 HAE2 HAE3 CONECT CAT 4 CAR CAS OAH HAT CONECT OAH 2 CAT HOAH CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAR 1 CAR CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAQ 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAU 1 CAU CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAS 1 CAS CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAT 1 CAT CONECT HOAH 1 OAH END HET E4H 49 HETNAM E4H (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TE HETNAM 2 E4H TRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE FORMUL E4H C17 H28 O4 RESIDUE E4N 29 CONECT N 4 C11 C21 C31 C41 CONECT C11 4 N C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C21 4 N C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C31 4 N C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C41 4 N C42 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET E4N 29 HETNAM E4N TETRAETHYLAMMONIUM ION FORMUL E4N C8 H20 N1 1+ RESIDUE E4P 21 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 P CONECT P 4 O4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET E4P 21 HETNAM E4P ERYTHOSE-4-PHOSPHATE FORMUL E4P C4 H9 O7 P1 RESIDUE E55 215 CONECT CAB 4 CAT HAB1 HAB2 HAB3 CONECT CAT 4 CAB CAZ HAT1 HAT2 CONECT CAZ 4 CAT CBF HAZ1 HAZ2 CONECT CBF 4 CAZ CBJ HBF1 HBF2 CONECT CBJ 4 CBF CBM HBJ1 HBJ2 CONECT CBM 4 CBJ CBP HBM1 HBM2 CONECT CBP 4 CBM CBR HBP1 HBP2 CONECT CBR 4 CBP CBU HBR1 HBR2 CONECT CBU 4 CBR CBY HBU1 HBU2 CONECT CBY 4 CBU CCD HBY1 HBY2 CONECT CCD 4 CBY CCV HCD1 HCD2 CONECT CCV 3 CCD OAG CCH CONECT OAG 1 CCV CONECT CCH 4 CCV CCX HCH1 HCH2 CONECT CCX 3 CCH OAI N2 CONECT OAI 1 CCX CONECT N2 3 CCX C2 HN2 CONECT C2 4 N2 C3 C1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT O3 2 C3 CCB CONECT CCB 4 O3 CBX HCB1 HCB2 CONECT CBX 4 CCB CBT HBX1 HBX2 CONECT CBT 4 CBX CBQ HBT1 HBT2 CONECT CBQ 4 CBT CBN HBQ1 HBQ2 CONECT CBN 4 CBQ CBK HBN1 HBN2 CONECT CBK 4 CBN CBG HBK1 HBK2 CONECT CBG 4 CBK CBA HBG1 HBG2 CONECT CBA 4 CBG CAU HBA1 HBA2 CONECT CAU 4 CBA CAC HAU1 HAU2 CONECT CAC 4 CAU HAC1 HAC2 HAC3 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 PDJ CONECT PDJ 4 O1 OAM OAN OAJ CONECT OAM 2 PDJ HAM CONECT OAN 2 PDJ HAN CONECT OAJ 1 PDJ CONECT O5 2 C1 C5 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 CDC CONECT CDC 4 O6 OCR CDE HDC CONECT OCR 2 CDC CDB CONECT CDB 4 OCR CCI CDI HDB CONECT CCI 4 CDB OCM HCI1 HCI2 CONECT OCM 2 CCI CAE CONECT CAE 4 OCM HAE1 HAE2 HAE3 CONECT CDI 4 CDB OCU CDH HDI CONECT OCU 2 CDI PDK CONECT PDK 4 OCU OAO OAP OAK CONECT OAO 2 PDK HAO CONECT OAP 2 PDK HAP CONECT OAK 1 PDK CONECT CDH 4 CDI OCP CDE HDH CONECT OCP 2 CDH CCC CONECT CCC 4 OCP CCG HCC1 HCC2 CONECT CCG 4 CCC CCY HCG1 HCG2 CONECT CCY 4 CCG OCN CCF HCY CONECT OCN 2 CCY CAF CONECT CAF 4 OCN HAF1 HAF2 HAF3 CONECT CCF 4 CCY CCA HCF1 HCF2 CONECT CCA 4 CCF CBW HCA1 HCA2 CONECT CBW 4 CCA CBH HBW1 HBW2 CONECT CBH 4 CBW CBB HBH1 HBH2 CONECT CBB 4 CBH CAV HBB1 HBB2 CONECT CAV 4 CBB CAD HAV1 HAV2 CONECT CAD 4 CAV HAD1 HAD2 HAD3 CONECT CDE 4 CDC CDH NCK HDE CONECT NCK 3 CDE CCW HCK CONECT CCW 3 NCK OAH CCE CONECT OAH 1 CCW CONECT CCE 4 CCW CBZ HCE1 HCE2 CONECT CBZ 4 CCE CBV HBZ1 HBZ2 CONECT CBV 4 CBZ CBS HBV1 HBV2 CONECT CBS 4 CBV CBO HBS1 HBS2 CONECT CBO 4 CBS CBL HBO1 HBO2 CONECT CBL 4 CBO CBI HBL1 HBL2 CONECT CBI 4 CBL CBD HBI1 HBI2 CONECT CBD 4 CBI CAX HBD1 HBD2 CONECT CAX 4 CBD CAR HAX1 HAX2 CONECT CAR 3 CAX CAQ HAR CONECT CAQ 3 CAR CAW HAQ CONECT CAW 4 CAQ CBC HAW1 HAW2 CONECT CBC 4 CAW CBE HBC1 HBC2 CONECT CBE 4 CBC CAY HBE1 HBE2 CONECT CAY 4 CBE CAS HAY1 HAY2 CONECT CAS 4 CAY CAA HAS1 HAS2 CONECT CAA 4 CAS HAA1 HAA2 HAA3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HCE1 1 CCE CONECT HCE2 1 CCE CONECT HCK 1 NCK CONECT HDE 1 CDE CONECT HDC 1 CDC CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HAM 1 OAM CONECT HAN 1 OAN CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HCH1 1 CCH CONECT HCH2 1 CCH CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H3 1 C3 CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HDB 1 CDB CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HDI 1 CDI CONECT HAO 1 OAO CONECT HAP 1 OAP CONECT HDH 1 CDH CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCG1 1 CCG CONECT HCG2 1 CCG CONECT HCY 1 CCY CONECT HCF1 1 CCF CONECT HCF2 1 CCF CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF END HET E55 215 HETSYN E55 E5564, ERITORAN HETNAM E55 3-O-DECYL-2-DEOXY-6-O-{2-DEOXY-3-O-[(3R)-3-METHOXYDECYL HETNAM 2 E55 ]-6-O-METHYL-2-[(11Z)-OCTADEC-11-ENOYLAMINO]-4-O-PHOSPH HETNAM 3 E55 ONO-BETA-D-GLUCOPYRANOSYL}-2-[(3-OXOTETRADECANOYL)AMINO HETNAM 4 E55 ]-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE FORMUL E55 C66 H126 N2 O19 P2 RESIDUE E64 55 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C6 HN1 CONECT C6 4 N1 C7 C11 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 3 C6 O5 N2 CONECT O5 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N3 H151 H152 CONECT N3 3 C15 C16 HN3 CONECT C16 3 N3 N4 N5 CONECT N4 3 C16 HN41 HN42 CONECT N5 3 C16 HN51 HN52 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET E64 55 HETNAM E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL] HETNAM 2 E64 -GUANIDINE FORMUL E64 C15 H30 N5 O5 1+ RESIDUE E6C 50 CONECT O1 2 C3 HO1 CONECT C2 4 C3 C16 H21 H22 CONECT C3 4 O1 C2 C4 H3 CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 HN6 CONECT C7 4 N6 C8 C19 H7 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN1 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C2 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HO8 CONECT C19 4 C7 C20 H191 H192 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT HN1 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO8 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET E6C 50 HETNAM E6C N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL- HETNAM 2 E6C BUTANE FORMUL E6C C15 H28 N2 O5 RESIDUE E89 42 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C7 C4 CONECT C7 3 C3 O24 N8 CONECT O24 1 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N25 N10 CONECT N25 3 C9 H251 H252 CONECT N10 2 C9 C4 CONECT C4 3 C3 N10 C5 CONECT C5 3 C4 C14 C6 CONECT C14 4 C5 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 O22 C18 CONECT O22 2 C19 C23 CONECT C23 4 O22 H231 H232 H233 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C6 3 C5 N13 C1 CONECT N13 2 C6 C12 CONECT C12 3 N13 N11 H12 CONECT N11 3 C12 C1 H11 CONECT C1 3 C2 C6 N11 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H11 1 N11 END HET E89 42 HETNAM E89 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMI HETNAM 2 E89 DAZO[4,5-G]QUINAZOLIN-8-ONE FORMUL E89 C18 H17 N5 O2 RESIDUE E96 50 CONECT OA 2 C1A HOA CONECT C1A 3 OA C2A C4A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C6A H3A CONECT C4A 3 C1A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C3A C5A C1B CONECT C1B 3 C6A N2B N3B CONECT N2B 3 C1B C5B H2B CONECT N3B 2 C1B C4B CONECT C4B 3 N3B C5B C7B CONECT C5B 3 N2B C4B C6B CONECT C6B 3 C5B C9B H6B CONECT C7B 3 C4B C8B H7B CONECT C8B 3 C7B C9B H8B CONECT C9B 3 C6B C8B C9C CONECT C9C 3 C9B C8C C6C CONECT C8C 3 C9C C7C H8C CONECT C7C 3 C8C C4C H7C CONECT C6C 3 C9C C5C H6C CONECT C5C 3 C6C C4C N2C CONECT C4C 3 C7C C5C N3C CONECT N3C 2 C4C C1C CONECT N2C 3 C5C C1C H2C CONECT C1C 3 N3C N2C C6D CONECT C6D 3 C1C C5D C3D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C1D H4D CONECT C3D 3 C6D C2D H3D CONECT C2D 3 C3D C1D H2D CONECT C1D 3 C4D C2D OD CONECT OD 2 C1D HOD CONECT HOA 1 OA CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H2B 1 N2B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H8C 1 C8C CONECT H7C 1 C7C CONECT H6C 1 C6C CONECT H2C 1 N2C CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT HOD 1 OD END HET E96 50 HETNAM E96 4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}-BENZIMIDAZ HETNAM 2 E96 OLE-2-YL-[4-HYDROXY-BENZENE] FORMUL E96 C26 H18 N4 O2 RESIDUE E97 84 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 N16 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 N18 CONECT C7 3 C4 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 N13 CONECT C11 3 C7 C12 H11 CONECT C12 3 C10 C11 N15 CONECT N13 3 C10 C14 H13 CONECT C14 3 N13 N15 C19 CONECT N15 2 C12 C14 CONECT N16 2 C2 C17 CONECT C17 3 N16 N18 C25 CONECT N18 3 C6 C17 H18 CONECT C19 3 C14 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 O36 CONECT C23 3 C19 C24 H23 CONECT C24 3 C22 C23 H24 CONECT C25 3 C17 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 O31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C28 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT N35 3 C34 C43 C44 CONECT O36 2 C22 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 N40 H391 H392 CONECT N40 3 C39 C41 C42 CONECT C41 4 N40 H411 H412 H413 CONECT C42 4 N40 H421 H422 H423 CONECT C43 4 N35 H431 H432 H433 CONECT C44 4 N35 H441 H442 H443 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H18 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET E97 84 HETNAM E97 [3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[ HETNAM 2 E97 5,5']BIBENZOIMIDAZOLYL-2-YL}-PHENOXY)-PROPYL]-DIMETHYL- HETNAM 3 E97 AMINE FORMUL E97 C36 H40 N6 O2 RESIDUE EA1 17 CONECT N7 2 C8 C5 CONECT C8 3 N7 N9 H8 CONECT C5 3 N7 C4 C6 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT N9 3 C8 C4 HN9 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 C11 CONECT C11 3 N6 C10 H11 CONECT N1 3 C6 C10 C2 CONECT C10 3 C11 N1 H10 CONECT C2 3 N3 N1 H2 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H2 1 C2 END HET EA1 17 HETSYN EA1 1,N6-ETHENOADENINE HETNAM EA1 3H-IMIDAZO[2,1-I]PURINE FORMUL EA1 C7 H5 N5 RESIDUE EA2 21 CONECT O1P 2 P1 H1P CONECT O2P 1 P1 CONECT P1 4 O1P O2P O4P O3P CONECT O4P 2 P1 P2 CONECT O5P 2 P2 H5P CONECT O6P 1 P2 CONECT P2 4 O4P O5P O6P O7P CONECT O7P 2 P2 C1 CONECT C1 4 O7P C2 H11 H12 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 HN31 HN32 CONECT O3P 2 P1 H3P CONECT H1P 1 O1P CONECT H5P 1 O5P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H3P 1 O3P END HET EA2 21 HETNAM EA2 AMINOETHANOLPYROPHOSPHATE FORMUL EA2 C2 H9 N1 O7 P2 RESIDUE EA5 46 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT N4A 3 C4A C HN4A CONECT N4 3 CA HN41 HN42 CONECT CA 4 N4 C CB HA CONECT C 4 N4A CA H1 H2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN4A 1 N4A CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HA 1 CA CONECT H1 1 C CONECT H2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET EA5 46 HETNAM EA5 (4S)-4-AMINO-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)M HETNAM 2 EA5 ETHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID FORMUL EA5 C13 H22 N3 O7 P1 RESIDUE EAA 31 CONECT C1 3 O2 C2 C6 CONECT O2 2 C1 C12 CONECT C2 3 C1 CL1 C3 CONECT CL1 1 C2 CONECT C3 3 C2 CL2 C4 CONECT CL2 1 C3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C11 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C8 H111 H112 CONECT C12 4 O2 C13 H121 H122 CONECT C13 3 C12 O OXT CONECT O 1 C13 CONECT OXT 2 C13 HXT CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HXT 1 OXT END HET EAA 31 HETNAM EAA ETHACRYNIC ACID FORMUL EAA C13 H12 Cl2 O4 RESIDUE EAB 35 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA2 HA3 CONECT CB 3 CA CG2 CG1 CONECT CG2 3 CB CD2 HG2 CONECT CD2 3 CG2 CE HD2 CONECT CE 3 CD2 CD1 HE CONECT CD1 3 CE CG1 NG CONECT CG1 3 CB CD1 HG1 CONECT NG 2 CD1 NI CONECT NI 2 NG CI CONECT CI 3 NI CJ2 CJ1 CONECT CJ2 3 CI CK2 HJ2 CONECT CK2 3 CJ2 CL HK2 CONECT CL 3 CK2 CK1 HL CONECT CK1 3 CL CJ1 CM CONECT CJ1 3 CI CK1 HJ1 CONECT CM 4 CK1 C HM3 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HG2 1 CG2 CONECT HD2 1 CD2 CONECT HE 1 CE CONECT HG1 1 CG1 CONECT HJ2 1 CJ2 CONECT HK2 1 CK2 CONECT HL 1 CL CONECT HJ1 1 CJ1 CONECT HM3 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET EAB 35 HETNAM EAB (3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC A HETNAM 2 EAB CID FORMUL EAB C15 H15 N3 O2 RESIDUE EAD 90 CONECT P1 4 O1 O2 O3 O7 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H11 H12A CONECT C2 4 C1 O4 C3 H2 CONECT O4 2 C2 C5 CONECT C3 4 C2 O5 C4 H3 CONECT O5 2 C3 HO5 CONECT C4 4 C3 O6 C5 H4 CONECT O6 2 C4 HO6 CONECT C5 4 O4 C4 N1 H5 CONECT N1 3 C5 C6 C10 CONECT C6 3 N1 N2 H6 CONECT N2 2 C6 C7 CONECT C7 3 N2 C8 C10 CONECT C8 3 C7 N3 N4 CONECT N3 3 C8 HN31 HN32 CONECT N4 2 C8 C9 CONECT C9 3 N4 N5 H9 CONECT N5 2 C9 C10 CONECT C10 3 N1 C7 N5 CONECT O7 2 P1 P2 CONECT P2 4 O7 O8 O9 O10 CONECT O8 1 P2 CONECT O9 2 P2 HO9 CONECT O10 2 P2 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O11 C13 H12 CONECT O11 2 C12 C15 CONECT C13 4 C12 O12 C14 H1 CONECT O12 2 C13 H7 CONECT C14 4 C13 O13 C15 H14 CONECT O13 2 C14 H13 CONECT C15 4 O11 C14 N6 H15 CONECT N6 3 C15 C16 C21 CONECT C16 3 N6 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 O14 N7 CONECT O14 1 C18 CONECT N7 3 C18 HN71 HN72 CONECT C19 4 C17 C20 C22 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 N6 C20 H21 CONECT C22 3 C19 O15 C25 CONECT O15 1 C22 CONECT N8 2 C23 C27 CONECT C23 3 N8 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C22 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 N8 C26 C28 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H1 1 C13 CONECT H7 1 O12 CONECT H14 1 C14 CONECT H13 1 O13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET EAD 90 HETSYN EAD 2-ETHYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEO HETSYN 2 EAD TIDE HETNAM EAD {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISON HETNAM 2 EAD ICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURA HETNAM 3 EAD N-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)- HETNAM 4 EAD 3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIP HETNAM 5 EAD HOSPHATE FORMUL EAD C29 H36 N8 O15 P2 RESIDUE EAL 49 CONECT O1 1 C1 CONECT O2 2 C3 H2 CONECT O3 1 C3 CONECT O4 2 C9 H4 CONECT O5 1 C9 CONECT N1 3 C2 C4 H1 CONECT N2 3 C1 C5 C8 CONECT C1 3 O1 N2 C2 CONECT C2 4 N1 C1 C10 HA CONECT C3 3 O2 O3 C4 CONECT C4 4 N1 C3 C14 HB CONECT C5 4 N2 C6 C9 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 N2 C7 H8C1 H8C2 CONECT C9 3 O4 O5 C5 CONECT C10 4 C2 H101 H102 H103 CONECT C14 4 C4 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H2 1 O2 CONECT H4 1 O4 CONECT H1 1 N1 CONECT HA 1 C2 CONECT HB 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET EAL 49 HETSYN EAL ENALAPRILAT INHIBITOR HETNAM EAL 1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANO HETNAM 2 EAL YL)-L-PROLINE FORMUL EAL C18 H24 N2 O5 RESIDUE EAP 14 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT O4 2 P C1 CONECT P 4 O1 O2 O3 O4 CONECT C1 3 O4 C2 H11 CONECT C2 3 C1 N3 H21 CONECT N3 3 C2 HN31 HN32 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H21 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET EAP 14 HETNAM EAP 2-AMINO-VINYL-PHOSPHATE FORMUL EAP C2 H6 N1 O4 P1 RESIDUE EB1 79 CONECT O2 2 C3 HO2 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C27 H25 CONECT C27 4 C25 C26 C28 O3 CONECT O1 2 C1 HO1 CONECT C26 4 C27 C31 H261 H262 CONECT C28 4 C27 C30 H281 H282 CONECT O3 2 C27 HO3 CONECT C30 4 C28 H301 H302 H303 CONECT C31 4 C26 H311 H312 H313 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO1 1 O1 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO3 1 O3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET EB1 79 HETSYN EB1 5-{2-[1-(6-ETHYL-6-HYDROXY-1-METHYL-OCTA-2,4-DIENYL)-7A HETSYN 2 EB1 -METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYL HETSYN 3 EB1 ENE-CYCLOHEXANE-1,3-DIOL; 22-24-DIENE-24A,26A,27A,TRIHO HETSYN 4 EB1 MO-1ALPHA,25-DIHYDROXYVITAMIN D3 HETNAM EB1 SEOCALCITOL FORMUL EB1 C30 H46 O3 RESIDUE EBG 35 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O9 H101 H102 CONECT O9 2 C9 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET EBG 35 HETSYN EBG 3,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE HETNAM EBG 2-HYDROXYMETHYL-6-(2-OXIRANYL-ETHOXY)-TETRAHYDRO-PYRAN- HETNAM 2 EBG 3,4,5-TRIOL FORMUL EBG C10 H18 O7 RESIDUE EBP 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 P H71 H72 CONECT C8 4 C4 H81 H82 H83 CONECT C9 4 C10 O1 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C12 O2 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT P 4 C7 O1 O2 O3 CONECT O1 2 C9 P CONECT O2 2 C11 P CONECT O3 1 P CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET EBP 35 HETNAM EBP DIETHYL 4-METHYLBENZYLPHOSPHONATE FORMUL EBP C12 H19 O3 P1 RESIDUE EBS 50 CONECT C1 3 C2 C3 S9 CONECT C2 3 C1 C4 N7 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 S26 CONECT C6 3 C4 C5 H6 CONECT N7 3 C2 C8 C24 CONECT C8 3 N7 S9 N20 CONECT S9 2 C1 C8 CONECT C10 3 C11 C12 S18 CONECT C11 3 C10 C13 N16 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 S23 CONECT C15 3 C13 C14 H15 CONECT N16 3 C11 C17 C21 CONECT C17 3 N16 S18 N19 CONECT S18 2 C10 C17 CONECT N19 2 C17 N20 CONECT N20 2 C8 N19 CONECT C21 4 N16 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT S23 4 C14 O39 O48 O49 CONECT C24 4 N7 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT S26 4 C5 O45 O46 O47 CONECT O39 2 S23 H39 CONECT O45 1 S26 CONECT O46 1 S26 CONECT O47 2 S26 H47 CONECT O48 1 S23 CONECT O49 1 S23 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H39 1 O39 CONECT H47 1 O47 END HET EBS 50 HETNAM EBS 3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3 HETNAM 2 EBS H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM FORMUL EBS C18 H18 N4 O6 S4 RESIDUE EBW 68 CONECT C1 3 C2 C5 O1 CONECT C2 4 C1 C6 H22 H21 CONECT C5 4 C1 C13 H52 H51 CONECT C6 4 C2 C7 H62 H61 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N2 CONECT C11 3 C10 C12 H11 CONECT N1 4 C17 C20 C21 C22 CONECT N2 4 C10 C24 C25 C26 CONECT C12 3 C7 C11 H12 CONECT C13 4 C5 C14 H132 H131 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 N1 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 N1 H203 H202 H201 CONECT C21 4 N1 H213 H212 H211 CONECT C22 4 N1 C23 H222 H221 CONECT C23 3 C22 C29 H23 CONECT C24 4 N2 C27 H242 H241 CONECT C25 4 N2 H253 H252 H251 CONECT C26 4 N2 H263 H262 H261 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 H282 H281 CONECT C29 3 C23 H292 H291 CONECT O1 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H213 1 C21 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H253 1 C25 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H263 1 C26 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H27 1 C27 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H292 1 C29 CONECT H291 1 C29 END HET EBW 68 HETNAM EBW 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENT HETNAM 2 EBW YL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM FORMUL EBW C27 H38 N2 O1 2+ RESIDUE ECA 69 CONECT O20 2 C17 H20 CONECT C17 3 O20 C18 C16 CONECT C18 3 C17 O19 C13 CONECT O19 2 C18 H19 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C11 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C9 H10 CONECT C9 4 N10 C2 H9C1 H9C2 CONECT C2 3 C9 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C8 C5 CONECT C8 4 C4 N21 H8C1 H8C2 CONECT N21 3 C8 C22 H21 CONECT C22 3 N21 O23 C24 CONECT O23 1 C22 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 O31 C29 CONECT O31 2 C28 H31 CONECT C29 3 C24 C28 O30 CONECT O30 2 C29 H30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N32 H7C1 H7C2 CONECT N32 3 C7 C33 H32 CONECT C33 3 N32 O34 C35 CONECT O34 1 C33 CONECT C35 3 C33 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 O42 C40 CONECT O42 2 C39 H42 CONECT C40 3 C35 C39 O41 CONECT O41 2 C40 H41 CONECT H20 1 O20 CONECT H19 1 O19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H10 1 N10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H21 1 N21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H31 1 O31 CONECT H30 1 O30 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H32 1 N32 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H42 1 O42 CONECT H41 1 O41 END HET ECA 69 HETNAM ECA N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-D HETNAM 2 ECA IHYDROXYBENZAMIDE) FORMUL ECA C30 H27 N3 O9 RESIDUE ECG 31 CONECT C21 4 C24 C18 H211 H212 CONECT C24 4 C21 C26 N12 H24 CONECT C26 4 C24 C29 H261 H262 CONECT C29 4 C26 O1 C8 H29 CONECT O1 2 C29 HO1 CONECT C18 4 C21 C10 H181 H182 CONECT C10 4 C18 N12 C8 H10 CONECT N12 3 C24 C10 C14 CONECT C8 4 C29 C10 C6 H8 CONECT C6 3 C8 O5 O7 CONECT O5 2 C6 C1 CONECT C1 4 O5 H11 H12 H13 CONECT O7 1 C6 CONECT C14 4 N12 H141 H142 H143 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT HO1 1 O1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET ECG 31 HETSYN ECG ECGONINE METHYL ESTER HETNAM ECG 3-HYDROXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXY HETNAM 2 ECG LIC ACID METHYL ESTER FORMUL ECG C10 H17 N1 O3 RESIDUE ECO 51 CONECT C1 3 C2 C10 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 N19 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 H17O CONECT C18 4 C13 H181 H182 H183 CONECT N19 2 C6 O19 CONECT O19 2 N19 C19 CONECT C19 4 O19 C20 H191 H192 CONECT C20 3 C19 O20 O21 CONECT O20 2 C20 H20 CONECT O21 1 C20 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H17O 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 END HET ECO 51 HETNAM ECO ESTRADIOL-6 CARBOXYL-METHYL-OXIME FORMUL ECO C20 H25 N1 O5 RESIDUE ECQ 28 CONECT OAD 1 CD2 CONECT CD2 3 OAD CG NAH CONECT CG 4 CD2 CD1 CB HG CONECT CD1 4 CG CAE HD11 HD12 CONECT CAE 4 CD1 NAH HAE1 HAE2 CONECT NAH 3 CD2 CAE HAH CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 4 CA O CMK H CONECT O 2 C HO CONECT CMK 4 C HMK1 HMK2 HMK3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 1 CMK CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HAH 1 NAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT H 1 C CONECT HO 1 O END HET ECQ 28 HETNAM ECQ (3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE FORMUL ECQ C8 H16 N2 O2 RESIDUE ECS 45 CONECT C1 3 C10 C2 H1 CONECT C10 3 C1 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C14 C7 C9 H8 CONECT C9 4 C10 C11 C8 H9 CONECT O17 2 C17 HA CONECT O3 2 C3 H3 CONECT O2 2 C2 H2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8 1 C8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HA 1 O17 CONECT H2 1 O2 CONECT H4 1 C4 CONECT H3 1 O3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET ECS 45 HETNAM ECS 2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE FORMUL ECS C18 H24 O3 RESIDUE ECT 97 CONECT C1 4 C2 O27 H11A H12A CONECT C2 4 C1 C3 N22 H2 CONECT C3 3 C2 C4 C19 CONECT C4 3 C3 O5 C8 CONECT O5 2 C4 C6 CONECT C6 4 O5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 3 C4 O7 C9 CONECT C9 3 C8 C10 C14 CONECT C10 4 C9 H11 H12 H13 CONECT C14 3 C9 O15 C19 CONECT O15 2 C14 C16 CONECT C16 3 O15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 H181 H182 H183 CONECT C19 3 C3 C14 C20 CONECT C20 4 C19 C21 S H20 CONECT C21 4 C20 N22 C44 H21 CONECT N22 3 C2 C21 C40 CONECT S 2 C20 C23 CONECT C23 4 S C24 H231 H232 CONECT C24 4 C23 C25 C28 N39 CONECT C25 3 C24 O26 O27 CONECT O26 1 C25 CONECT O27 2 C1 C25 CONECT C28 3 C24 C29 C36 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 O31 C33 CONECT O31 2 C30 C32 CONECT C32 4 O31 H321 H322 H323 CONECT C33 3 C30 O34 C35 CONECT O34 2 C33 H34 CONECT C35 3 C33 C36 H35 CONECT C36 3 C28 C35 C37 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 N39 H381 H382 CONECT N39 3 C24 C38 H39 CONECT C40 4 N22 O40 C41 H40 CONECT O40 2 C40 H42 CONECT C41 4 C40 N42 C54 H41 CONECT N42 3 C41 C43 C44 CONECT C43 4 N42 H431 H432 H433 CONECT C44 4 C21 N42 C45 H44 CONECT C45 3 C44 C46 C53 CONECT C46 3 C45 O47 C47 CONECT O47 2 C46 H47 CONECT C47 3 C46 O48 C50 CONECT O48 2 C47 C49 CONECT C49 4 O48 H491 H492 H493 CONECT C50 3 C47 C51 C52 CONECT C51 4 C50 H511 H512 H513 CONECT C52 3 C50 C53 H52 CONECT C53 3 C45 C52 C54 CONECT C54 4 C41 C53 H541 H542 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 O34 CONECT H35 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 N39 CONECT H40 1 C40 CONECT H42 1 O40 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H44 1 C44 CONECT H47 1 O47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H52 1 C52 CONECT H541 1 C54 CONECT H542 1 C54 END HET ECT 97 HETNAM ECT ECTEINASCIDIN 743 FORMUL ECT C39 H43 N3 O11 S1 RESIDUE EDA 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 C10 CONECT C6 3 N1 N6 C5 CONECT C10 3 N1 C11 H10 CONECT C11 3 C10 N6 H11 CONECT N6 2 C6 C11 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET EDA 38 HETNAM EDA 3-[2-DEOXY-RIBOFURANOSYL]-3H-1,3,4,5A,8-PENTAAZA-AS-IND HETNAM 2 EDA ACENE-5'-MONOPHOSPHATE FORMUL EDA C12 H14 N5 O6 P1 RESIDUE EDC 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C8 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C7 HN4 CONECT C7 3 N4 C8 H7 CONECT C8 3 N3 C7 H8 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET EDC 37 HETNAM EDC N3,N4-ETHENO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL EDC C11 H15 N3 O7 P1 1+ RESIDUE EDE 114 CONECT N1 3 C2 C30 H1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 O42 H3 CONECT C4 3 C3 N5 O43 CONECT N5 3 C4 C6 H5 CONECT C6 4 N5 C7 C45 H6 CONECT C7 3 C6 N8 O44 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C10 C47 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 N50 H13 CONECT C14 4 C13 C15 O51 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 N17 O52 CONECT N17 3 C16 C18 H17 CONECT C18 4 N17 C19 H181 H182 CONECT C19 3 C18 N20 O53 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 N54 N55 CONECT C30 3 N1 C31 O41 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 N33 C34 H32 CONECT N33 3 C32 H331 H332 CONECT C34 3 C32 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 O40 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 2 C37 H40 CONECT O41 1 C30 CONECT O42 2 C3 H42 CONECT O43 1 C4 CONECT O44 1 C7 CONECT C45 4 C6 N46 H451 H452 CONECT N46 3 C45 H461 H462 CONECT C47 3 C9 O48 O49 CONECT O48 1 C47 CONECT O49 2 C47 H49 CONECT N50 3 C13 H501 H502 CONECT O51 2 C14 H51 CONECT O52 1 C16 CONECT O53 1 C19 CONECT N54 2 C29 H54 CONECT N55 3 C29 H551 H552 CONECT H1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 O40 CONECT H42 1 O42 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 N46 CONECT H462 1 N46 CONECT H49 1 O49 CONECT H501 1 N50 CONECT H502 1 N50 CONECT H51 1 O51 CONECT H54 1 N54 CONECT H551 1 N55 CONECT H552 1 N55 END HET EDE 114 HETNAM EDE EDEINE B FORMUL EDE C34 H59 N11 O10 RESIDUE EDO 10 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET EDO 10 HETSYN EDO ETHYLENE GLYCOL HETNAM EDO 1,2-ETHANEDIOL FORMUL EDO C2 H6 O2 RESIDUE EDR 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT N2 4 C2 C7 C8 C9 CONECT C7 4 N2 H71 H72 H73 CONECT C8 4 N2 H81 H82 H83 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET EDR 28 HETNAM EDR EDROPHONIUM ION FORMUL EDR C10 H16 N1 O1 1+ RESIDUE EDT 36 CONECT O20 2 C5 H20 CONECT C5 3 O20 O19 C4 CONECT O19 1 C5 CONECT C4 4 C5 N3 H041 H042 CONECT N3 3 C4 C2 C6 CONECT C2 4 N3 C1 H021 H022 CONECT C1 3 C2 O18 O17 CONECT O18 1 C1 CONECT O17 2 C1 H17 CONECT C6 4 N3 C7 H061 H062 CONECT C7 4 C6 N8 H071 H072 CONECT N8 3 C7 C9 C11 CONECT C9 4 N8 C10 H091 H092 CONECT C10 3 C9 O16 O15 CONECT O16 2 C10 H16 CONECT O15 1 C10 CONECT C11 4 N8 C12 H111 H112 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 H14 CONECT H20 1 O20 CONECT H041 1 C4 CONECT H042 1 C4 CONECT H021 1 C2 CONECT H022 1 C2 CONECT H17 1 O17 CONECT H061 1 C6 CONECT H062 1 C6 CONECT H071 1 C7 CONECT H072 1 C7 CONECT H091 1 C9 CONECT H092 1 C9 CONECT H16 1 O16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 O14 END HET EDT 36 HETNAM EDT {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO HETNAM 2 EDT }-ACETIC ACID FORMUL EDT C10 H16 N2 O8 RESIDUE EEB 78 CONECT N1U 3 C2U C6U C1D CONECT C2U 3 N1U N3U O2U CONECT N3U 3 C2U C4U HN3U CONECT C4U 3 N3U C5U O4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT O2U 1 C2U CONECT O4U 1 C4U CONECT C1D 4 N1U C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2U CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3U CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1 CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 PB C1 CONECT O3 2 C3 C2E CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT C1E 3 C2E O1E O2E CONECT C2E 4 O3 C1E C3E H2E CONECT C3E 4 C2E C4E HE31 HE32 CONECT C4E 4 C3E HE41 HE42 HE43 CONECT O1E 1 C1E CONECT O2E 2 C1E HO2E CONECT HN3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2U 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3U 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H2E 1 C2E CONECT HE31 1 C3E CONECT HE32 1 C3E CONECT HE41 1 C4E CONECT HE42 1 C4E CONECT HE43 1 C4E CONECT HO2E 1 O2E END HET EEB 78 HETNAM EEB URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOSAMINYL)BUTYRIC ACID FORMUL EEB C21 H33 N3 O19 P2 RESIDUE EEE 14 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 H21 H22 H23 CONECT O1 1 C1 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET EEE 14 HETNAM EEE ETHYL ACETATE FORMUL EEE C4 H8 O2 RESIDUE EFC 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 H11 H12 CONECT C2 4 C1 F2 H21 H22 CONECT F2 1 C2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HXT 1 OXT END HET EFC 21 HETNAM EFC S,S-(2-FLUOROETHYL)THIOCYSTEINE FORMUL EFC C5 H10 F1 N1 O2 S2 RESIDUE EFS 14 CONECT C12 4 C11 H121 H122 H123 CONECT C11 4 C12 O2 H111 H112 CONECT O2 2 C11 P CONECT P 4 O2 O4 O1 O3 CONECT O4 2 P HO4 CONECT O1 2 P HO1 CONECT O3 1 P CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO4 1 O4 CONECT HO1 1 O1 END HET EFS 14 HETNAM EFS ETHYL DIHYDROGEN PHOSPHATE FORMUL EFS C2 H7 O4 P1 RESIDUE EFZ 30 CONECT CL 1 C4 CONECT F1 1 C13 CONECT F2 1 C13 CONECT F3 1 C13 CONECT O1 1 C14 CONECT O2 2 C7 C14 CONECT N 3 C1 C14 HN CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 CL C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 O2 C6 C8 C13 CONECT C8 2 C7 C9 CONECT C9 2 C8 C10 CONECT C10 4 C9 C11 C12 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C10 C11 H121 H122 CONECT C13 4 F1 F2 F3 C7 CONECT C14 3 O1 O2 N CONECT HN 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET EFZ 30 HETSYN EFZ DMP-266 HETNAM EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4 HETNAM 2 EFZ -DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE FORMUL EFZ C14 H9 Cl1 F3 N1 O2 RESIDUE EG1 50 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 O4 H91 H92 CONECT O4 2 C9 C10 CONECT C10 4 O4 C11 H101 H102 CONECT C11 4 C10 O5 H111 H112 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 HN3 CONECT C14 3 N3 O6 C15 CONECT O6 1 C14 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 HN41 HN42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET EG1 50 HETNAM EG1 AMINOMETHYLENECARBONYLAMINODI(ETHYLOXY)ETHYLAMINOCARBON HETNAM 2 EG1 YLBENZENESULFONAMIDE FORMUL EG1 C15 H24 N4 O6 S1 RESIDUE EG2 43 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 O4 H91 H92 CONECT O4 2 C9 C10 CONECT C10 4 O4 C11 H101 H102 CONECT C11 4 C10 O5 H111 H112 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 HN31 HN32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET EG2 43 HETNAM EG2 AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE FORMUL EG2 C13 H21 N3 O5 S1 RESIDUE EG3 63 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 O4 H91 H92 CONECT O4 2 C9 C10 CONECT C10 4 O4 C11 H101 H102 CONECT C11 4 C10 O5 H111 H112 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 HN3 CONECT C14 3 N3 O6 C15 CONECT O6 1 C14 CONECT C15 4 C14 N4 C16 H15 CONECT N4 3 C15 HN41 HN42 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET EG3 63 HETNAM EG3 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAM HETNAM 2 EG3 INOCARBONYLBENZENESULFONAMIDE FORMUL EG3 C22 H30 N4 O6 S1 RESIDUE EGC 100 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31A H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT C14 4 C15 O13 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT C17 4 C18 O16 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT C20 4 C21 O19 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT C23 4 C24 O22 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT C26 4 C27 O25 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT C29 3 C30 C34 O28 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 4 C32 C36 C37 C38 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 4 C35 C39 H381 H382 CONECT C39 4 C38 C40 C41 C42 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 H411 H412 H413 CONECT C42 4 C39 H421 H422 H423 CONECT O13 2 C12 C14 CONECT O16 2 C15 C17 CONECT O19 2 C18 C20 CONECT O22 2 C21 C23 CONECT O25 2 C24 C26 CONECT O28 2 C27 C29 CONECT H1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET EGC 100 HETSYN EGC TRITON X-100 HETNAM EGC 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL HETNAM 2 EGC )-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHO HETNAM 3 EGC XY]-ETHOXY}-ETHOXY)-ETHANOL FORMUL EGC C32 H58 O10 RESIDUE EGD 15 CONECT CG 4 CD HG1 HG2 HG3 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET EGD 15 HETNAM EGD N-ETHYLGUANIDINE FORMUL EGD C3 H9 N3 RESIDUE EGL 10 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET EGL 10 HETNAM EGL ETHYLENE GLYCOL FORMUL EGL C2 H6 O2 RESIDUE EGT 36 CONECT O1 2 C2 C10 CONECT C2 4 O1 C3 C11 HC2 CONECT C3 4 C2 C4 O17 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 O18 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 O19 CONECT C9 3 C8 C10 HC9 CONECT C10 3 O1 C5 C9 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O20 CONECT C14 3 C13 C15 O21 CONECT C15 3 C14 C16 O22 CONECT C16 3 C11 C15 H16 CONECT O17 2 C3 H17 CONECT O18 2 C6 H18 CONECT O19 2 C8 H19 CONECT O20 2 C13 H20 CONECT O21 2 C14 H21 CONECT O22 2 C15 H22 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H18 1 O18 CONECT H19 1 O19 CONECT H20 1 O20 CONECT H21 1 O21 CONECT H22 1 O22 END HET EGT 36 HETSYN EGT EPIGALLOCATECHIN HETNAM EGT 2-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL FORMUL EGT C15 H14 O7 RESIDUE EH5 110 CONECT CA 4 CB N2 C1 HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ1 CONECT N2 3 CA C5 HN21 CONECT C1 4 CA CB1 O1 H11 CONECT CB1 4 C1 N1 HB11 HB12 CONECT N1 3 CB1 C3 C2 CONECT O1 2 C1 HO11 CONECT C3 4 N1 C4 H31 H32 CONECT C4 4 C3 C27 H41 H42 CONECT C2 3 N1 C6 O2 CONECT C6 4 C2 C7 H61 H62 CONECT O2 1 C2 CONECT C7 4 C6 N3 H71 H72 CONECT C5 3 N2 O3 C20 CONECT O3 1 C5 CONECT C10 3 C22 C26 H101 CONECT C22 3 C10 C14 H221 CONECT C14 3 C22 C18 C30 CONECT C18 3 C14 C32 C9 CONECT C32 3 C18 C26 H321 CONECT C26 3 C10 C32 H261 CONECT C30 3 C14 N3 O4 CONECT N3 3 C7 C30 C9 CONECT C9 3 C18 N3 O7 CONECT O7 1 C9 CONECT O4 1 C30 CONECT C11 4 C23 C27 H111 H112 CONECT C23 4 C11 C15 H231 H232 CONECT C15 4 C23 C19 O5 H151 CONECT C19 4 C15 C33 O8 H191 CONECT C33 4 C19 C27 H331 H332 CONECT C27 4 C4 C11 C33 H271 CONECT O5 2 C15 C8 CONECT C8 4 O5 O8 H81 H82 CONECT O8 2 C19 C8 CONECT C12 3 C24 C28 O10 CONECT C24 3 C12 C16 O9 CONECT C16 3 C24 C20 H161 CONECT C20 3 C5 C16 C34 CONECT C34 3 C20 C28 H341 CONECT C28 3 C12 C34 O6 CONECT O10 2 C12 C36 CONECT O9 2 C24 C37 CONECT O6 2 C28 C31 CONECT C31 4 O6 H311 H312 H313 CONECT C37 4 O9 H371 H372 H373 CONECT C36 4 O10 C21 H361 H362 CONECT C13 3 C25 C29 H131 CONECT C25 3 C13 C17 H251 CONECT C17 3 C25 C21 H171 CONECT C21 3 C36 C17 C35 CONECT C35 3 C21 C29 H351 CONECT C29 3 C13 C35 H291 CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT HZ1 1 CZ CONECT HN21 1 N2 CONECT H11 1 C1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HO11 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H221 1 C22 CONECT H321 1 C32 CONECT H261 1 C26 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H151 1 C15 CONECT H191 1 C19 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H271 1 C27 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H161 1 C16 CONECT H341 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H131 1 C13 CONECT H251 1 C25 CONECT H171 1 C17 CONECT H351 1 C35 CONECT H291 1 C29 END HET EH5 110 HETNAM EH5 N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL) HETNAM 2 EH5 -PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL] HETNAM 3 EH5 -AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BEN HETNAM 4 EH5 ZAMIDE FORMUL EH5 C46 H51 N3 O10 RESIDUE EHA 70 CONECT CAN 3 CAO CAL HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAL HAR CONECT CAL 3 CAN CAR CAK CONECT CAK 3 CAL OAM CAH CONECT OAM 1 CAK CONECT CAH 3 CAK CAG CAI CONECT CAG 3 CAH CAC HAG CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAD HAJ CONECT CAD 3 CAJ CAE CAC CONECT CAE 3 CAD CBK CAF CONECT CBK 4 CAE CBL HBK1 HBK2 CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL HBM1 HBM2 HBM3 CONECT CAC 3 CAG CAD CAB CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAE CAA OBJ CONECT OBJ 2 CAF CBI CONECT CBI 4 OBJ CBH HBI1 HBI2 CONECT CBH 4 CBI CBG HBH1 HBH2 CONECT CBG 4 CBH OBF HBG1 HBG2 CONECT OBF 2 CBG CAS CONECT CAS 3 OBF CAX CAT CONECT CAX 3 CAS CAW HAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW N CONECT CAW 3 CAX CAV CBA CONECT CBA 3 CAW CAZ HBA CONECT CAZ 3 CBA N HAZ CONECT N 3 CAV CAZ CA CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBM3 1 CBM CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HAX 1 CAX CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO 1 O END HET EHA 70 HETSYN EHA 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]I HETSYN 2 EHA NDOL-1-YL}ETHANOIC ACID HETNAM EHA (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-I HETNAM 2 EHA NDOL-1-YL)ACETIC ACID FORMUL EHA C33 H31 N1 O5 RESIDUE EHD 42 CONECT O18 1 C14 CONECT C14 3 O18 C15 N12 CONECT C15 3 C14 C19 C16 CONECT C19 4 C15 O22 H191 H192 CONECT O22 2 C19 C20 CONECT C20 3 O22 O23 C21 CONECT O23 1 C20 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C13 H17 CONECT C21 4 C20 C16 O24 C25 CONECT O24 2 C21 H24 CONECT C25 4 C21 C31 H251 H252 CONECT C31 4 C25 H311 H312 H313 CONECT N12 3 C14 C11 C13 CONECT C11 4 N12 C8 H111 H112 CONECT C8 3 C11 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 N10 C4 CONECT N10 2 C5 C9 CONECT C9 3 C8 N10 C13 CONECT C13 3 C17 N12 C9 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 END HET EHD 42 HETSYN EHD CAMPTOTHECIN HETNAM EHD 4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIB HETNAM 2 EHD ENZO[B,H]FLUORENE-3,13-DIONE FORMUL EHD C20 H16 N2 O4 RESIDUE EHM 19 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C3 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 ON HN CONECT ON 2 N HON CONECT HO4 1 O4 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN 1 N CONECT HON 1 ON END HET EHM 19 HETSYN EHM D-ERYTHRONOHYDROXAMATE HETNAM EHM (2R,3R)-N,2,3,4-TETRAHYDROXYBUTANAMIDE FORMUL EHM C4 H9 N1 O5 RESIDUE EHN 8 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 H4 H5 H6 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 END HET EHN 8 HETNAM EHN ETHANE FORMUL EHN C2 H6 RESIDUE EHP 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ OH CONECT CZ 3 CE1 CE2 HZ CONECT OH 2 CE2 HOH CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HOH 1 OH END HET EHP 24 HETNAM EHP 3-HYDROXYPHENYLALANINE FORMUL EHP C9 H11 N1 O3 RESIDUE EIC 52 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H1O1 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H1O1 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO2 1 O2 END HET EIC 52 HETSYN EIC 9,12-LINOLEIC ACID HETNAM EIC LINOLEIC ACID FORMUL EIC C18 H32 O2 RESIDUE EIN 48 CONECT C14 3 C15 C2 C4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C1 O1 CONECT C1 3 C17 C2 H1 CONECT C2 3 C14 C1 H2 CONECT O1 2 C17 C3 CONECT C3 4 O1 H31 H32 H33 CONECT C4 3 C14 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 S1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT S1 4 C7 O2 O3 N1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 S1 C10 HN1 CONECT C10 4 N1 C11 P1 H10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT P1 4 C10 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 HO6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET EIN 48 HETNAM EIN (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO} HETNAM 2 EIN -2-METHYLPROPYLPHOSPHONIC ACID FORMUL EIN C17 H22 N1 O6 P1 S1 RESIDUE EIP 29 CONECT O1 2 P4 HO1 CONECT O2 2 P4 HO2 CONECT O3 1 P4 CONECT P4 4 O1 O2 O3 O5 CONECT O5 2 P4 P8 CONECT O6 2 P8 HO6 CONECT O7 1 P8 CONECT P8 4 O5 O6 O7 O9 CONECT O9 2 P8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 O15 H131 H132 CONECT C14 4 C12 H141 H142 H143 CONECT O15 2 C13 H15 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO6 1 O6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 O15 END HET EIP 29 HETNAM EIP 4-HYDROXY-3-METHYL BUTYL DIPHOSPHATE FORMUL EIP C5 H14 O8 P2 RESIDUE EIT 50 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' ND' HC'1 HC'2 CONECT ND' 3 CC' CE' CH' CONECT CE' 3 ND' NF' HE' CONECT NF' 2 CE' CG' CONECT CG' 3 NF' CH' HG' CONECT CH' 3 ND' CG' HH' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HE' 1 CE' CONECT HG' 1 CG' CONECT HH' 1 CH' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET EIT 50 HETSYN EIT 2'-O-[1-ETHYL-1H-IMIDAZOL)] THYMIDINE-5'-MONOPHOSPHATE HETNAM EIT ((3R,4R,5R)-4-(2-(1H-IMIDAZOL-1-YL)ETHOXY)-3-HYDROXY-5- HETNAM 2 EIT (5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETR HETNAM 3 EIT AHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL EIT C15 H21 N4 O9 P1 RESIDUE EJT 87 CONECT C1 4 O1 C2 O5 HC1 CONECT O1 2 C1 CE CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT CX1 4 OX1 CX2 OX5 HCX1 CONECT OX1 2 CX1 CXE CONECT CX2 4 CX1 OX2 CX3 HCX2 CONECT OX2 2 CX2 HOX2 CONECT CX3 4 CX2 OX3 CX4 HCX3 CONECT OX3 2 CX3 HOX3 CONECT CX4 4 CX3 OX4 CX5 HCX4 CONECT OX4 2 CX4 HOX4 CONECT CX5 4 CX4 OX5 CX6 HCX5 CONECT OX5 2 CX1 CX5 CONECT CX6 4 CX5 OX6 HX61 HX62 CONECT OX6 2 CX6 HOX6 CONECT CB 4 NZ CF HCB1 HCB2 CONECT NZ 2 CB NZ2 CONECT NZ2 2 NZ NZ3 CONECT NZ3 1 NZ2 CONECT CF 3 CB CD1 CD2 CONECT CD1 3 CF CE1 HCD1 CONECT CE1 3 CD1 CZ C CONECT CD2 3 CF CE2 HCD2 CONECT CE2 3 CD2 CZ CX CONECT CZ 3 CE1 CE2 HCZ CONECT C 3 CE1 O N CONECT O 1 C CONECT N 3 C CG HN CONECT CG 4 N CD HCG1 HCG2 CONECT CD 4 CG CE HCDA HCDB CONECT CE 4 O1 CD HCE1 HCE2 CONECT CX 3 CE2 OX NX CONECT OX 1 CX CONECT NX 3 CX CXG HNX CONECT CXG 4 NX CXD HXG1 HXG2 CONECT CXD 4 CXG CXE HXD1 HXD2 CONECT CXE 4 OX1 CXD HXE1 HXE2 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 CONECT HCX1 1 CX1 CONECT HCX2 1 CX2 CONECT HOX2 1 OX2 CONECT HCX3 1 CX3 CONECT HOX3 1 OX3 CONECT HCX4 1 CX4 CONECT HOX4 1 OX4 CONECT HCX5 1 CX5 CONECT HX61 1 CX6 CONECT HX62 1 CX6 CONECT HOX6 1 OX6 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCD1 1 CD1 CONECT HCD2 1 CD2 CONECT HCZ 1 CZ CONECT HN 1 N CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCDA 1 CD CONECT HCDB 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HNX 1 NX CONECT HXG1 1 CXG CONECT HXG2 1 CXG CONECT HXD1 1 CXD CONECT HXD2 1 CXD CONECT HXE1 1 CXE CONECT HXE2 1 CXE END HET EJT 87 HETNAM EJT 1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZ HETNAM 2 EJT IDO-BENZENE FORMUL EJT C27 H41 N5 O14 RESIDUE EKE 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT C 4 CA O CMK H CONECT O 2 C HO CONECT CMK 4 C HMK1 HMK2 HMK3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT H 1 C CONECT HO 1 O CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 1 CMK END HET EKE 23 HETSYN EKE EPISULFIDE METHYLGLUTAMATE HETNAM EKE (4S,5R)-4-AMINO-5-HYDROXYHEXANOIC ACID FORMUL EKE C6 H13 N1 O3 RESIDUE EL 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 C9 C10 CONECT C9 3 C5 C8 C14 CONECT C10 3 C8 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C10 C13 C16 CONECT C13 3 C12 C14 C19 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C12 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 3 C17 C19 H18 CONECT C19 3 C13 N18 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 N18 CONECT H19 1 C19 END HET EL 34 HETNAM EL ELLIPTICINE FORMUL EL C17 H15 N2 1+ RESIDUE ELA 54 CONECT CA 4 C C3 HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT C3 4 CA C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HXT 1 OXT END HET ELA 54 HETNAM ELA 9-OCTADECENOIC ACID FORMUL ELA C18 H34 O2 RESIDUE ELD 55 CONECT C1 3 N1 O2 C2 CONECT N1 3 C1 HN11 HN12 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ELD 55 HETSYN ELD ELAIDOYLAMIDE HETNAM ELD (9E)-OCTADEC-9-ENAMIDE FORMUL ELD C18 H35 N1 O1 RESIDUE ELI 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 1 C10 CONECT C10 3 C3 O7 C15 CONECT C11 3 C4 C14 O16 CONECT C14 3 C11 C15 C17 CONECT C15 3 C10 C14 C18 CONECT O16 1 C11 CONECT C17 4 C14 H171 H172 H173 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C23 H201 H202 CONECT C23 4 C20 C26 H231 H232 CONECT C26 4 C23 C43 H261 H262 CONECT C43 3 C26 O44 O45 CONECT O44 1 C43 CONECT O45 2 C43 HO45 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO45 1 O45 END HET ELI 39 HETNAM ELI 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANO HETNAM 2 ELI IC ACID FORMUL ELI C17 H18 O4 RESIDUE ELP 48 CONECT C3 3 C2 C4 O1 CONECT C2 3 C3 N1 C2A CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 HC6 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N2 H4A CONECT N2 2 C4A C CONECT C 4 N2 CA1 CA2 P2 CONECT CA1 4 C HA11 HA12 HA13 CONECT CA2 3 C CB2 CB1 CONECT P2 4 C O6 O7 O8 CONECT O6 1 P2 CONECT O7 2 P2 HO7 CONECT O8 2 P2 HO8 CONECT O1 2 C3 HO1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 O2 H5A1 H5A2 CONECT O2 2 C5A P1 CONECT P1 4 O2 O3 O4 O5 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT O5 2 P1 HO5 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD HG2 CONECT CD 3 CG2 CG1 HCD CONECT CG1 3 CD CB1 HG1 CONECT CB1 3 CA2 CG1 HB1 CONECT HC6 1 C6 CONECT H4A 1 C4A CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO1 1 O1 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HB2 1 CB2 CONECT HG2 1 CG2 CONECT HCD 1 CD CONECT HG1 1 CG1 CONECT HB1 1 CB1 END HET ELP 48 HETNAM ELP (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH HETNAM 2 ELP YL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-PHENYLETHYLPHOSPHONI HETNAM 3 ELP C ACID FORMUL ELP C16 H20 N2 O8 P2 RESIDUE EMA 40 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG H1G CONECT O2G 1 PG CONECT O3G 2 PG H3G CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A C5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PB PA CONECT C5' 4 PA O5' H5'1 H5'2 CONECT O5' 2 C5' C4' CONECT C4' 4 O5' C1' H4'1 H4'2 CONECT C1' 4 C4' N9 H1'1 H1'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1G 1 O1G CONECT H3G 1 O3G CONECT H2B 1 O2B CONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET EMA 40 HETSYN EMA 9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE DIPHOSPHATE HETNAM EMA (ADENIN-9-YL-ETHOXYMETHYL)-HYDROXYPHOSPHINYL-DIPHOSPHAT HETNAM 2 EMA E FORMUL EMA C8 H14 N5 O10 P3 RESIDUE EMB 16 CONECT C1 4 C2 H13 H12 H11 CONECT C2 4 C1 O1 H22 H21 CONECT O1 2 C2 C3 CONECT C3 3 O1 O2 N1 CONECT O2 1 C3 CONECT N1 3 C3 C4 H1 CONECT C4 4 N1 H43 H42 H41 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H1 1 N1 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 END HET EMB 16 HETNAM EMB METHYL-CARBAMIC ACID ETHYL ESTER FORMUL EMB C4 H9 N1 O2 RESIDUE EMC 8 CONECT HG 1 C1 CONECT C1 4 HG C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET EMC 8 HETNAM EMC ETHYL MERCURY ION FORMUL EMC C2 H5 Hg1 1+ RESIDUE EMD 53 CONECT S1 2 C2 C6 CONECT C2 3 S1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 N4 H3 CONECT N4 2 N3 C5 CONECT C5 3 N4 C6 C8 CONECT C6 4 S1 C5 C7 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C17 CONECT C11 3 C10 C12 N14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT N14 3 C11 C15 C18 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C10 C16 H171 H172 CONECT C18 3 N14 O18 C19 CONECT O18 1 C18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O21 C22 CONECT O21 2 C21 C25 CONECT C22 3 C21 O22 C23 CONECT O22 2 C22 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 O21 H251 H252 H253 CONECT C26 4 O22 H261 H262 H263 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET EMD 53 HETNAM EMD 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLI HETNAM 2 EMD N-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE FORMUL EMD C22 H23 N3 O4 S1 RESIDUE EMM 14 CONECT C1 3 N C3 H1 CONECT C2 4 N H2C1 H2C2 H2C3 CONECT C 3 O N OXT CONECT O 1 C CONECT N 3 C1 C2 C CONECT C3 3 C1 H3C1 H3C2 CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT HXT 1 OXT END HET EMM 14 HETSYN EMM N,N-ETHYLMETHYLCARBAMATE HETNAM EMM [METHYL(VINYL)AMINO]METHANOL FORMUL EMM C4 H7 N1 O2 RESIDUE EMO 30 CONECT C1 3 O1 C2 C20 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 H101 H102 H103 CONECT C16 3 C9 C17 H16 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H16 1 C16 CONECT H17 1 O17 END HET EMO 30 HETSYN EMO EMODIN HETNAM EMO 3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE FORMUL EMO C15 H10 O5 RESIDUE EMP 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT C6 4 C7 N4 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 O3 H81 H82 H83 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C8 CONECT N4 3 C4 C6 HN4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO1 1 O1 CONECT HN4 1 N4 END HET EMP 29 HETNAM EMP 2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL ALPHA-L-THREO-PEN HETNAM 2 EMP TOPYRANOSIDE FORMUL EMP C8 H17 N1 O3 RESIDUE EMR 23 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C1' CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C1' 4 N4 C2' H1'1 H1'2 CONECT C2' 4 C1' N2' H2'1 H2'2 CONECT N2' 3 C2' HN21 HN22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN21 1 N2' CONECT HN22 1 N2' END HET EMR 23 HETNAM EMR N-AMINOETHYLMORPHOLINE FORMUL EMR C6 H14 N2 O1 RESIDUE EMT 23 CONECT SD 2 HG CE1 CONECT HG 2 SD C1 CONECT C1 4 HG C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT CE1 3 SD CD1 CZ CONECT CD1 3 CE1 CG1 HD1 CONECT CG1 3 CD1 CD2 HG1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CG CONECT CG 3 CZ OD2 OD1 CONECT OD2 2 CG HO CONECT OD1 1 CG CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HD1 1 CD1 CONECT HG1 1 CG1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HO 1 OD2 END HET EMT 23 HETNAM EMT 2-(ETHYLMERCURI-THIO)-BENZOIC ACID FORMUL EMT C9 H10 Hg1 O2 S1 RESIDUE EMU 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N10 CONECT C9 4 C10 N10 H9C1 H9C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N10 3 C6 C9 H10 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H10 1 N10 END HET EMU 28 HETSYN EMU BENZYLAMINOPURINE HETNAM EMU N-BENZYL-9H-PURIN-6-AMINE FORMUL EMU C12 H11 N5 RESIDUE ENA 61 CONECT C8 3 N9 C5 N3 CONECT N9 3 C8 C1' C4 CONECT C5 3 C8 C6 N7 CONECT N3 2 C8 C2 CONECT C1' 4 N9 O2' C2' H1' CONECT C4 3 N9 N7 H4 CONECT C6 3 C5 N1 N6 CONECT N7 2 C5 C4 CONECT C2 3 N3 N1 H2 CONECT O2' 2 C1' C4' CONECT C2' 4 C1' C3' O4' H2' CONECT N1 3 C6 C2 C10 CONECT N6 2 C6 C9 CONECT C4' 4 O2' C3' C5' H4' CONECT C3' 4 C2' C4' O3' H3' CONECT O4' 2 C2' HO'4 CONECT C10 3 N1 C9 H10 CONECT C9 3 N6 C10 H9 CONECT C5' 4 C4' O5' H5' H5'' CONECT O3' 2 C3' HO'3 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O2 O1 O3 CONECT O2 2 P1 P2 CONECT O1 1 P1 CONECT O3 2 P1 HO3 CONECT P2 4 O2 O4 O5 O6 CONECT O4 2 P2 C6' CONECT O5 1 P2 CONECT O6 2 P2 HO6 CONECT C6' 4 O4 C7' H6'1 H6'2 CONECT C7' 4 C6' O6' C8' H7' CONECT O6' 2 C7' C9' CONECT C8' 4 C7' C0' O7' H8' CONECT C9' 4 O6' C0' O7 H9' CONECT C0' 4 C8' C9' O8' H0' CONECT O7' 2 C8' HO'7 CONECT O8' 2 C0' HO'8 CONECT O7 2 C9' HO7 CONECT H1' 1 C1' CONECT H4 1 C4 CONECT H2 1 C2 CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'4 1 O4' CONECT H10 1 C10 CONECT H9 1 C9 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO'3 1 O3' CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H0' 1 C0' CONECT HO'7 1 O7' CONECT HO'8 1 O8' CONECT HO7 1 O7 END HET ENA 61 HETNAM ENA ETHENO-NAD FORMUL ENA C17 H23 N5 O14 P2 RESIDUE ENB 82 CONECT C1 4 C2 N1 C15 H1 CONECT C2 3 C1 C26 H2 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 C4 O1 CONECT C4 4 C3 N2 C5 H4 CONECT O1 1 C3 CONECT N2 3 C4 C11 HN2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 N2 C12 O2 CONECT C12 4 C11 N3 C20 H12 CONECT O2 1 C11 CONECT N3 3 C12 C13 HN3 CONECT C13 3 N3 O3 O4 CONECT O3 2 C13 C14 CONECT O4 1 C13 CONECT C14 4 O3 C23 C24 C25 CONECT C15 4 C1 C16 H151 H152 CONECT C16 4 C15 C17 C19 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N4 H181 H182 CONECT N4 3 C18 C19 HN4 CONECT C19 3 C16 N4 O5 CONECT O5 1 C19 CONECT C20 4 C12 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C23 4 C14 H231 H232 H233 CONECT C24 4 C14 H241 H242 H243 CONECT C25 4 C14 H251 H252 H253 CONECT C26 3 C2 C27 H26 CONECT C27 3 C26 O6 O7 CONECT O6 2 C27 C28 CONECT O7 1 C27 CONECT C28 4 O6 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET ENB 82 HETSYN ENB (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METH HETSYN 2 ENB YL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLI HETSYN 3 ENB DIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER HETNAM ENB ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VA HETNAM 2 ENB LYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLI HETNAM 3 ENB DIN-3-YL]PENT-2-ENOATE FORMUL ENB C29 H42 N4 O7 RESIDUE ENC 10 CONECT C 2 N H CONECT N 2 C C1 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ENC 10 HETNAM ENC ETHYL ISOCYANIDE FORMUL ENC C3 H6 N1 1+ RESIDUE ENH 24 CONECT CL1 1 C11 CONECT CL2 1 C12 CONECT CL3 1 C5 CONECT CL 1 C10 CONECT CL8 1 C8 CONECT CL9 1 C8 CONECT C11 3 CL1 C12 C10 CONECT C12 3 CL2 C11 C5 CONECT C5 4 CL3 C12 C C8 CONECT C 4 C5 C9 C7 H1 CONECT C9 4 C C10 C6 H91 CONECT C10 4 CL C11 C9 C8 CONECT C8 4 CL8 CL9 C5 C10 CONECT N 3 C6 C7 CN CONECT C6 3 C9 N O CONECT O 1 C6 CONECT C7 3 C N O1 CONECT O1 1 C7 CONECT CN 4 N H11 H12 H13 CONECT H1 1 C CONECT H91 1 C9 CONECT H11 1 CN CONECT H12 1 CN CONECT H13 1 CN END HET ENH 24 HETNAM ENH 1,7,8,9,10,10-HEXACHLORO-4-METHYL-4-AZA-TRICYCLO[5.2.1. HETNAM 2 ENH 0(2,6)]DEC-8-ENE-3,5-DIONE FORMUL ENH C10 H5 Cl6 N1 O2 RESIDUE ENM 68 CONECT C23 3 C24 C22 H23 CONECT C24 3 C23 F2 C25 CONECT F2 1 C24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 F1 C27 CONECT F1 1 C26 CONECT C27 3 C26 C22 H27 CONECT C22 3 C23 C27 C21 CONECT C21 4 C22 O03 H211 H212 CONECT O03 2 C21 C20 CONECT C20 4 O03 C19 H201 H202 CONECT C19 4 C20 C12 H191 H192 CONECT C12 4 C19 C13 C11 C17 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C10 H141 H142 CONECT C10 4 C14 C05 C09 H10 CONECT C05 4 C10 C18 C06 C04 CONECT C18 4 C05 H181 H182 H183 CONECT C06 4 C05 C01 H061 H062 CONECT C01 4 C06 C02 H011 H012 CONECT C02 3 C01 O02 C03 CONECT O02 1 C02 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C05 C03 C07 H04 CONECT C07 4 C04 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C10 C08 C11 H09 CONECT C11 4 C12 C09 C15 H11 CONECT C15 4 C11 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C12 C16 O01 H17 CONECT O01 2 C17 HO01 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H10 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H04 1 C04 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO01 1 O01 END HET ENM 68 HETNAM ENM (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)O HETNAM 2 ENM XY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPEN HETNAM 3 ENM TA[A]PHENANTHREN-3-ONE FORMUL ENM C27 H36 F2 O3 RESIDUE ENO 21 CONECT O4 1 C2 CONECT C9 3 C8 C4 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 O3 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C9 C5 C3 CONECT O3 2 C7 HO3 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 O4 C3 C1 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O1 END HET ENO 21 HETSYN ENO HPP HETNAM ENO 3-(4-HYDROXY-PHENYL)PYRUVIC ACID FORMUL ENO C9 H8 O4 RESIDUE ENP 66 CONECT P1 4 O1 O2 O5' O3 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' P3 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 C1 CONECT N1 3 C6 C2 C9 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O3 2 P1 P2 CONECT P2 4 O3 O4 O5 O9' CONECT O4 2 P2 HO4 CONECT O5 1 P2 CONECT O9' 2 P2 C0' CONECT C0' 4 O9' C9' H0'1 H0'2 CONECT C9' 4 C0' O8' C8' H9' CONECT O8' 2 C9' C6' CONECT C8' 4 C9' O7' C7' H8' CONECT O7' 2 C8' HO'7 CONECT C7' 4 C8' O6' C6' H7' CONECT O6' 2 C7' HO'6 CONECT C6' 4 O8' C7' O6 H6' CONECT P3 4 O2' O7 O8 O9 CONECT O7 2 P3 HO7 CONECT O8 2 P3 HO8 CONECT O9 1 P3 CONECT C1 3 N6 C9 H1 CONECT C9 3 N1 C1 H9 CONECT O6 2 C6' HO6 CONECT HO1 1 O1 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H0'1 1 C0' CONECT H0'2 1 C0' CONECT H9' 1 C9' CONECT H8' 1 C8' CONECT HO'7 1 O7' CONECT H7' 1 C7' CONECT HO'6 1 O6' CONECT H6' 1 C6' CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H1 1 C1 CONECT H9 1 C9 CONECT HO6 1 O6 END HET ENP 66 HETNAM ENP ETHENO-NADP FORMUL ENP C17 H24 N5 O17 P3 RESIDUE ENT 49 CONECT O6 2 S1 HO6 CONECT S1 4 O6 O4 O5 N1 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N1 3 S1 C5 HN1 CONECT C5 3 N1 C4 C2 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 C3 H1 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C8 C3 CONECT C8 4 C6 N2 H81 H82 CONECT N2 3 C8 C9 C11 CONECT C9 4 N2 C10 C7 H9 CONECT C10 3 C9 O3 N3 CONECT O3 1 C10 CONECT N3 3 C10 C16 HN3 CONECT C16 4 N3 H161 H162 H163 CONECT C7 4 C9 C3 H71 H72 CONECT C3 3 C1 C6 C7 CONECT C11 3 N2 O1 O2 CONECT O1 1 C11 CONECT O2 2 C11 C12 CONECT C12 4 O2 C15 C14 C13 CONECT C15 4 C12 H151 H152 H153 CONECT C14 4 C12 H141 H142 H143 CONECT C13 4 C12 H131 H132 H133 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HN3 1 N3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET ENT 49 HETNAM ENT 3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI HETNAM 2 ENT NOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER FORMUL ENT C16 H23 N3 O6 S1 RESIDUE ENX 92 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 O29 H5 CONECT C6 4 C5 C7 CL30 H6 CONECT C7 4 C6 C8 O31 H7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O45 CONECT C10 4 C9 C11 O32 H10 CONECT C11 4 C10 C12 O33 H11 CONECT C12 4 C11 C13 C34 H12 CONECT C13 3 C12 C14 CL35 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C36 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O24 O37 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 C38 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C40 H27 CONECT C28 3 C27 O46 O47 CONECT O29 2 C5 C42 CONECT CL30 1 C6 CONECT O31 2 C7 H31 CONECT O32 2 C10 H32 CONECT O33 2 C11 H33 CONECT C34 4 C12 H341 H342 H343 CONECT CL35 1 C13 CONECT C36 4 C18 H361 H362 H363 CONECT O37 1 C23 CONECT C38 4 C25 C39 O41 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C27 C39 H401 H402 CONECT O41 2 C38 H41 CONECT C42 3 O29 N43 O44 CONECT N43 3 C42 H431 H432 CONECT O44 1 C42 CONECT O45 1 C9 CONECT O46 1 C28 CONECT O47 2 C28 H47 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H31 1 O31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 O41 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H47 1 O47 END HET ENX 92 HETNAM ENX ENACYLOXIN IIA FORMUL ENX C33 H45 Cl2 N1 O11 RESIDUE EOA 22 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N1 H81 H82 CONECT N1 3 C8 C9 HN1 CONECT C9 3 N1 O1 H9 CONECT O1 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN1 1 N1 CONECT H9 1 C9 END HET EOA 22 HETNAM EOA N-PHENETHYL-FORMAMIDE FORMUL EOA C9 H11 N1 O1 RESIDUE EOB 36 CONECT OAF 2 PAU HAF CONECT PAU 4 OAF OAE OAC CAM CONECT OAE 2 PAU HAE CONECT OAC 1 PAU CONECT CAM 4 PAU CAQ HAM1 HAM2 CONECT CAQ 3 CAM OAA NAO CONECT OAA 1 CAQ CONECT NAO 3 CAQ CAS HAO CONECT CAS 3 NAO CAL CAJ CONECT CAL 3 CAS CAT HAL CONECT CAJ 3 CAS CAI HAJ CONECT CAI 3 CAJ CAK HAI CONECT CAK 3 CAI CAT HAK CONECT CAT 3 CAL CAK NAP CONECT NAP 3 CAT CAR HAP CONECT CAR 3 NAP OAB CAN CONECT OAB 1 CAR CONECT CAN 4 CAR PAV HAN1 HAN2 CONECT PAV 4 CAN OAH OAG OAD CONECT OAH 2 PAV HAH CONECT OAG 2 PAV HAG CONECT OAD 1 PAV CONECT HAF 1 OAF CONECT HAE 1 OAE CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO 1 NAO CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAP 1 NAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAH 1 OAH CONECT HAG 1 OAG END HET EOB 36 HETSYN EOB 2,2'-(1,3-PHENYLENEBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DI HETSYN 2 EOB YL)DIPHOSPHONIC ACID HETNAM EOB {1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOS HETNAM 2 EOB PHONIC ACID) FORMUL EOB C10 H14 N2 O8 P2 RESIDUE EOD 55 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O3 C13 H12 CONECT O3 2 C12 C13 CONECT C13 4 C12 O3 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET EOD 55 HETSYN EOD (+-)-CIS-12,13-EPOXY-9(Z)-OCTADECANOIC ACID, LEUKOTOXIN HETSYN 2 EOD B, (+-)-VERNOLIC ACID HETNAM EOD 11-[(2R,3S)-3-PENTYLOXIRAN-2-YL]UNDECANOIC ACID FORMUL EOD C18 H34 O3 RESIDUE EOH 9 CONECT C1 4 C2 O H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT O 2 C1 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO 1 O END HET EOH 9 HETNAM EOH ETHANOL FORMUL EOH C2 H6 O1 RESIDUE EOM 12 CONECT O2' 1 CA' CONECT CA' 4 O2' OB' HA'1 HA'2 CONECT OB' 2 CA' CC' CONECT CC' 4 OB' CD' HC'1 HC'2 CONECT CD' 4 CC' HD'1 HD'2 HD'3 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET EOM 12 HETNAM EOM ETHYLOXYMETHOXYL FORMUL EOM C3 H7 O2 1- RESIDUE EOP 32 CONECT OAD 2 PAR HAD CONECT PAR 4 OAD OAH OAG CAL CONECT OAH 2 PAR HAH CONECT OAG 1 PAR CONECT CAL 4 PAR CAP HAL1 HAL2 CONECT CAP 3 CAL OAB NAN CONECT OAB 1 CAP CONECT NAN 3 CAP CAJ HAN CONECT CAJ 4 NAN CAI HAJ1 HAJ2 CONECT CAI 4 CAJ NAM HAI1 HAI2 CONECT NAM 3 CAI CAO HAM CONECT CAO 3 NAM OAA CAK CONECT OAA 1 CAO CONECT CAK 4 CAO PAQ HAK1 HAK2 CONECT PAQ 4 CAK OAF OAE OAC CONECT OAF 2 PAQ HAF CONECT OAE 2 PAQ HAE CONECT OAC 1 PAQ CONECT HAD 1 OAD CONECT HAH 1 OAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN 1 NAN CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAM 1 NAM CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAF 1 OAF CONECT HAE 1 OAE END HET EOP 32 HETSYN EOP 2,2'-(ETHANE-1,2-DIYLBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1 HETSYN 2 EOP DIYL)DIPHOSPHONIC ACID HETNAM EOP {ETHANE-1,2-DIYLBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PH HETNAM 2 EOP OSPHONIC ACID) FORMUL EOP C6 H14 N2 O8 P2 RESIDUE EOT 62 CONECT C15 3 C16 C14 N3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT N3 3 C15 C18 HN3 CONECT C18 3 N3 S1 N4 CONECT S1 1 C18 CONECT N4 3 C18 C19 HN4 CONECT C19 4 N4 C20 H191 H192 CONECT C20 4 C19 O9 H201 H202 CONECT O9 2 C20 HO9 CONECT C11 4 C12 C1 H111 H112 CONECT C1 4 C11 C2 N1 H1 CONECT C2 4 C1 N2 H21 H22 CONECT N1 3 C1 C9 C7 CONECT C9 4 N1 C10 H91 H92 CONECT C10 3 C9 O7 O8 CONECT O7 1 C10 CONECT O8 2 C10 HO8 CONECT C7 4 N1 C8 H71 H72 CONECT C8 3 C7 O5 O6 CONECT O5 1 C8 CONECT O6 2 C8 HO6 CONECT N2 3 C2 C5 C3 CONECT C5 4 N2 C6 H51 H52 CONECT C6 3 C5 O3 O4 CONECT O3 1 C6 CONECT O4 2 C6 HO4 CONECT C3 4 N2 C4 H31 H32 CONECT C4 3 C3 O1 O2 CONECT O1 1 C4 CONECT O2 2 C4 HO2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO9 1 O9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO8 1 O8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO6 1 O6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET EOT 62 HETNAM EOT [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-HYDRO HETNAM 2 EOT XY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL-AMINO HETNAM 3 EOT ]-ACETIC ACID FORMUL EOT C20 H28 N4 O9 S1 RESIDUE EOX 9 CONECT O 2 C1 HO1 CONECT C1 4 O C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO1 1 O END HET EOX 9 HETNAM EOX ETHYLOXY GROUP FORMUL EOX C2 H6 O1 RESIDUE EOZ 39 CONECT OAD 2 PAX HAD CONECT PAX 4 OAD OAH OAG CAN CONECT OAH 2 PAX HAH CONECT OAG 1 PAX CONECT CAN 4 PAX CAS HAN1 HAN2 CONECT CAS 3 CAN OAB NAP CONECT OAB 1 CAS CONECT NAP 3 CAS CAU HAP CONECT CAU 3 NAP CAK CAL CONECT CAK 3 CAU CAV HAK CONECT CAL 3 CAU CAW HAL CONECT CAW 3 CAL CAR CAM CONECT CAR 3 CAW OAA OAF CONECT OAA 2 CAR HAA CONECT OAF 1 CAR CONECT CAM 3 CAW CAV HAM CONECT CAV 3 CAK CAM NAQ CONECT NAQ 3 CAV CAT HAQ CONECT CAT 3 NAQ OAC CAO CONECT OAC 1 CAT CONECT CAO 4 CAT PAY HAO1 HAO2 CONECT PAY 4 CAO OAI OAE OAJ CONECT OAI 2 PAY HAI CONECT OAE 2 PAY HAE CONECT OAJ 1 PAY CONECT HAD 1 OAD CONECT HAH 1 OAH CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP 1 NAP CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAA 1 OAA CONECT HAM 1 CAM CONECT HAQ 1 NAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAI 1 OAI CONECT HAE 1 OAE END HET EOZ 39 HETNAM EOZ 3,5-BIS[(PHOSPHONOACETYL)AMINO]BENZOIC ACID FORMUL EOZ C11 H14 N2 O10 P2 RESIDUE EP 73 CONECT C13 3 S1 C12 H13 CONECT S1 2 C13 C15 CONECT C15 3 S1 C16 N20 CONECT C16 4 C15 H161 H162 H163 CONECT N20 2 C15 C12 CONECT C12 3 C13 N20 C10 CONECT C10 3 C12 C5 H10 CONECT C5 3 C10 C6 C3 CONECT C6 4 C5 H61 H62 H63 CONECT C3 4 C5 C21 O2 H3 CONECT C21 4 C3 C24 H211 H212 CONECT C24 4 C21 O26 C27 H24 CONECT O26 2 C24 C27 CONECT C27 4 C24 O26 C32 H27 CONECT C32 4 C27 C35 H321 H322 CONECT C35 4 C32 C38 H351 H352 CONECT C38 4 C35 C41 H381 H382 CONECT C41 4 C38 C43 C47 H41 CONECT C43 4 C41 H431 H432 H433 CONECT C47 4 C41 O49 C51 H47 CONECT O49 2 C47 H49 CONECT C51 4 C47 C53 C57 H51 CONECT C53 4 C51 H531 H532 H533 CONECT C57 3 C51 O58 C59 CONECT O58 1 C57 CONECT C59 4 C57 C64 C60 C68 CONECT C64 4 C59 H641 H642 H643 CONECT C60 4 C59 H601 H602 H603 CONECT C68 4 C59 O70 C72 H68 CONECT O70 2 C68 H70 CONECT C72 4 C68 C75 H721 H722 CONECT C75 3 C72 O2 O76 CONECT O2 2 C3 C75 CONECT O76 1 C75 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H10 1 C10 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3 1 C3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H47 1 C47 CONECT H49 1 O49 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H68 1 C68 CONECT H70 1 O70 CONECT H721 1 C72 CONECT H722 1 C72 END HET EP 73 HETNAM EP EPOTHILONE A FORMUL EP C26 H39 N1 O6 S1 RESIDUE EP1 36 CONECT O2S 1 S CONECT S 4 O2S O3S O1S C11 CONECT O3S 1 S CONECT O1S 2 S H1S CONECT C11 4 S C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 N1 H91 H92 CONECT N1 3 C9 C2 C6 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C7 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT H1S 1 O1S CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 END HET EP1 36 HETNAM EP1 3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC HETNAM 2 EP1 ACID FORMUL EP1 C9 H20 N2 O4 S1 RESIDUE EPA 52 CONECT C1 3 OA OB C2 CONECT OA 2 C1 HOA CONECT OB 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT HOA 1 OA CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET EPA 52 HETNAM EPA 5,8,11,14,17-EICOSAPENTAENOIC ACID FORMUL EPA C20 H30 O2 RESIDUE EPB 76 CONECT O16 1 C16 CONECT C51 4 C5 H511 H512 H513 CONECT O41 2 C5 C4 CONECT C5 4 C51 O41 C4 C6 CONECT C4 4 O41 C5 C3 H4 CONECT C16 3 O16 O1 C15 CONECT O1 2 C16 C2 CONECT C2 4 O1 C3 C20 H3 CONECT C3 4 C4 C2 H31 H32 CONECT C20 3 C2 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 N26 C24 CONECT N26 2 C23 C25 CONECT C25 3 N26 C27 S1 CONECT C27 4 C25 H271 H272 H273 CONECT C24 3 C23 S1 H24 CONECT S1 2 C25 C24 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 O14 C13 H14 CONECT O14 2 C14 H2 CONECT C13 4 C14 C29 C30 C12 CONECT C29 4 C13 H291 H292 H293 CONECT C30 4 C13 H301 H302 H303 CONECT C12 3 C13 O12 C11 CONECT O12 1 C12 CONECT C11 4 C12 C28 C10 H11 CONECT C28 4 C11 H281 H282 H283 CONECT C10 4 C11 O10 C9 H1 CONECT O10 2 C10 H10 CONECT C9 4 C10 C91 C8 H9 CONECT C91 4 C9 H911 H912 H913 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C5 C7 H61 H62 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H4 1 C4 CONECT H3 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H24 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H2 1 O14 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H11 1 C11 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H1 1 C10 CONECT H10 1 O10 CONECT H9 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 END HET EPB 76 HETSYN EPB EPOTHILONE B HETNAM EPB 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-( HETNAM 2 EPB 2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]H HETNAM 3 EPB EPTADECANE-5,9-DIONE FORMUL EPB C27 H41 N1 O6 S1 RESIDUE EPC 38 CONECT C 4 N2 P2 CA H1C1 CONECT N2 2 C C4A CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O1 C4 CONECT O1 2 C3 HO1 CONECT C4 3 C3 C4A C5 CONECT C4A 3 N2 C4 H4A1 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 HC61 CONECT C5A 4 C5 O2 H5A1 H5A2 CONECT O2 2 C5A P1 CONECT P1 4 O2 O3 O4 O5 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT O5 2 P1 HO5 CONECT P2 4 C O7 O8 O6 CONECT O7 1 P2 CONECT O8 2 P2 HO8 CONECT O6 2 P2 HO6 CONECT CA 4 C HCA1 HCA2 HCA3 CONECT H1C1 1 C CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO1 1 O1 CONECT H4A1 1 C4A CONECT HC61 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO8 1 O8 CONECT HO6 1 O6 CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCA3 1 CA END HET EPC 38 HETNAM EPC (1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH HETNAM 2 EPC YL]PYRIDIN-4-YL}METHYLENE)AMINO]ETHYLPHOSPHONIC ACID FORMUL EPC C10 H16 N2 O8 P2 RESIDUE EPD 75 CONECT C51 4 C5 H511 H512 H513 CONECT C5 3 C51 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C20 O1 H2 CONECT C20 3 C2 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 N26 CONECT C24 3 C23 S1 H24 CONECT S1 2 C24 C25 CONECT C25 3 S1 C27 N26 CONECT C27 4 C25 H271 H272 H273 CONECT N26 2 C23 C25 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C91 C10 H9 CONECT C91 4 C9 H911 H912 H913 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 H3 CONECT C11 4 C10 C28 C12 H11 CONECT C28 4 C11 H281 H282 H283 CONECT C12 3 C11 O12 C13 CONECT O12 1 C12 CONECT C13 4 C12 C30 C29 C14 CONECT C30 4 C13 H301 H302 H303 CONECT C29 4 C13 H291 H292 H293 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 H1 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O16 O1 CONECT O16 1 C16 CONECT O1 2 C2 C16 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H4 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT H10 1 C10 CONECT H3 1 O10 CONECT H11 1 C11 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H14 1 C14 CONECT H1 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 END HET EPD 75 HETNAM EPD EPOTHILONE D FORMUL EPD C27 H41 N1 O5 S1 RESIDUE EPE 33 CONECT N1 3 C2 C6 C9 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C7 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT C9 4 N1 C10 H91 H92 CONECT C10 4 C9 S H101 H102 CONECT S 4 C10 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HOS3 1 O3S END HET EPE 33 HETSYN EPE HEPES HETNAM EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID FORMUL EPE C8 H18 N2 O4 S1 RESIDUE EPG 32 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O8 H91 H92 CONECT O8 2 C8 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 END HET EPG 32 HETSYN EPG 2,3-EPOXYPROPYL-ALPHA-D-GLUCOPYRANOSIDE HETNAM EPG 2-HYDROXYMETHYL-6-OXIRANYLMETHOXY-TETRAHYDRO-PYRAN-3,4, HETNAM 2 EPG 5-TRIOL FORMUL EPG C9 H16 O7 RESIDUE EPH 117 CONECT C1 4 C2 O2 H11 H12A CONECT C2 4 C1 C37 O1 H2 CONECT C4 3 O2 O4 C18 CONECT O2 2 C1 C4 CONECT O4 1 C4 CONECT C18 4 C4 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C37 4 C2 O5 H371 H372 CONECT O5 2 C37 P1 CONECT C3 3 O1 O3 C5 CONECT O1 2 C2 C3 CONECT O3 1 C3 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C35 H171 H172 CONECT C35 4 C17 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT P1 4 O5 O6 O7 O8 CONECT O6 2 P1 HO6 CONECT O7 1 P1 CONECT O8 2 P1 C38 CONECT C38 4 O8 C39 H381 H382 CONECT C39 4 C38 N1 H391 H392 CONECT N1 3 C39 HN11 HN12 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HO6 1 O6 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET EPH 117 HETNAM EPH L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPH HETNAM 2 EPH ATIDYLETHANOLAMINE FORMUL EPH C39 H68 N1 O8 P1 RESIDUE EPI 23 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C1' H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C1' 4 C4 C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET EPI 23 HETNAM EPI 4-ETHYLPIPERIDINE FORMUL EPI C7 H15 N1 RESIDUE EPJ 27 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 N1 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 N1 H6 CONECT N1 3 C3 C6 HA CONECT C7 3 C1 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 CL N2 CONECT CL 1 C10 CONECT N2 2 C10 C11 CONECT C11 3 C7 N2 H11 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT HA 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 END HET EPJ 27 HETSYN EPJ (2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]HEPTAN HETSYN 2 EPJ E HETNAM EPJ EPIBATIDINE FORMUL EPJ C11 H13 Cl1 N2 RESIDUE EPM 67 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 S1 H41 H42 CONECT S1 2 C4 C5 CONECT C5 4 S1 H51 H52 H53 CONECT N 3 C2 C6 HN CONECT C6 3 N O3 C7 CONECT O3 1 C6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN 1 N CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET EPM 67 HETNAM EPM N-PALMITOYL-L-METHIONINE FORMUL EPM C21 H41 N1 O3 S1 RESIDUE EPN 25 CONECT C1 4 O17 C2 H11 H12 CONECT O17 2 C1 H17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O18 H31 H32 CONECT O18 2 C3 C8 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 N11 C6 CONECT N11 3 C5 O14 O16 CONECT O14 1 N11 CONECT O16 1 N11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 O18 C7 C9 CONECT C9 3 C4 C8 H9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H17 1 O17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 END HET EPN 25 HETNAM EPN 3-(4-NITRO-PHENOXY)-PROPAN-1-OL FORMUL EPN C9 H11 N1 O4 RESIDUE EPO 13 CONECT O1 1 C1 CONECT C1 3 O1 C2 H11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 H44 CONECT O4 1 C4 CONECT H11 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H44 1 C4 END HET EPO 13 HETNAM EPO 1-OXO-(2-HYDROXYBUTYL)-4-OXO GROUP FORMUL EPO C4 H6 O3 RESIDUE EPQ 30 CONECT NQ 3 CQA HNQ1 HNQ2 CONECT CQA 4 NQ CQB CC HQA CONECT CQB 4 CQA CG HQB1 HQB2 CONECT CC 4 CQA CMK OQ HC CONECT CMK 4 CC HMK1 HMK2 HMK3 CONECT OE1 1 CD CONECT CD 3 OE1 CG NE2 CONECT CG 4 CQB CD HG1 HG2 CONECT NE2 3 CD CH1 CH2 CONECT CH1 4 NE2 HH11 HH12 HH13 CONECT CH2 4 NE2 HH21 HH22 HH23 CONECT OQ 2 CC HOQ CONECT HNQ1 1 NQ CONECT HNQ2 1 NQ CONECT HQA 1 CQA CONECT HQB1 1 CQB CONECT HQB2 1 CQB CONECT HC 1 CC CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 1 CMK CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH13 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HOQ 1 OQ END HET EPQ 30 HETNAM EPQ (4S,5R)-4-AMINO-5-HYDROXY-N,N-DIMETHYLHEXANAMIDE FORMUL EPQ C8 H18 N2 O2 RESIDUE EPS 34 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 H61 H62 CONECT O3 2 C3 P CONECT P 4 O3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O4 2 C4 HO4 CONECT O5 2 C5 C7 CONECT C7 3 O5 C8 C9 CONECT C8 3 C7 H81 H82 CONECT C9 3 C7 O91 O92 CONECT O91 2 C9 H91 CONECT O92 1 C9 CONECT C10 3 C1 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT HO4 1 O4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 O91 CONECT H12 1 O12 END HET EPS 34 HETSYN EPS 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE HETNAM EPS 5-[(1-CARBOXYVINYL)OXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLO HETNAM 2 EPS HEX-1-ENE-1-CARBOXYLIC ACID FORMUL EPS C10 H13 O10 P1 RESIDUE EPT 34 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO4 1 O4 END HET EPT 34 HETNAM EPT HEPTANYL-P-PHENOL FORMUL EPT C13 H20 O1 RESIDUE EPU 73 CONECT N1U 3 C2U C6U C1D CONECT C2U 3 N1U N3U O2U CONECT N3U 3 C2U C4U HN3U CONECT C4U 3 N3U C5U O4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT O2U 1 C2U CONECT O4U 1 C4U CONECT C1D 4 N1U C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2U CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3U CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1 CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 PB C1 CONECT O3 2 C3 C2E CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT C1E 3 O1E O2E C2E CONECT O1E 1 C1E CONECT O2E 2 C1E HO2E CONECT C2E 3 O3 C1E C3E CONECT C3E 3 C2E HE31 HE32 CONECT HN3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2U 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3U 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO2E 1 O2E CONECT HE31 1 C3E CONECT HE32 1 C3E END HET EPU 73 HETSYN EPU ENOLPYRUVYL-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE HETNAM EPU URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACI HETNAM 2 EPU D FORMUL EPU C20 H29 N3 O19 P2 RESIDUE EPX 103 CONECT O9 1 C4 CONECT N1 3 C1 C2 C8 CONECT C1 4 N1 C4 C5 H11 CONECT C2 3 N1 C3 O1 CONECT C3 4 C2 H31A H32A H33 CONECT O1 1 C2 CONECT C4 3 O9 C1 N2 CONECT C5 4 C1 C6 C7 H51 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 C9 H71 H72 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT N2 3 C4 C10 HN21 CONECT C10 4 N2 C11 C12 H10 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT C12 4 C10 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT N3 3 C11 C16 HN31 CONECT C16 4 N3 C17 C18 H16 CONECT C17 3 C16 N5 O3 CONECT C18 3 C16 O4 C19 CONECT O4 1 C18 CONECT C19 4 C18 H191 H192 H193 CONECT N5 3 C17 C20 HN51 CONECT C26 4 C23 C20 H261 H262 CONECT C23 4 C26 C25 C24 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT C20 4 N5 C26 C21 H20 CONECT C21 4 C20 O6 C29 O8 CONECT O6 2 C21 HO61 CONECT C29 4 C21 N4 C28 C27 CONECT N4 3 C29 C32 HN41 CONECT C32 4 N4 C31 C22 H32 CONECT C31 3 C32 O5 H31 CONECT O5 1 C31 CONECT C22 4 C32 C30 O8 H22 CONECT C30 4 C22 H301 H302 H303 CONECT O8 2 C21 C22 CONECT C28 4 C29 H281 H282 H283 CONECT C27 4 C29 O7 H271 H272 CONECT O7 2 C27 HO71 CONECT O3 1 C17 CONECT H11 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN21 1 N2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN31 1 N3 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN51 1 N5 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H20 1 C20 CONECT HO61 1 O6 CONECT HN41 1 N4 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H22 1 C22 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HO71 1 O7 END HET EPX 103 HETNAM EPX EPOXOMICIN FORMUL EPX C32 H57 N5 O9 RESIDUE EPY 60 CONECT S 2 C1A C1C CONECT C2A 4 C3A C1A N1B H3A1 CONECT C3A 3 C2A N4A O3A CONECT N4A 3 C3A C5A HNA4 CONECT C1A 4 S C2A H1A1 H1A2 CONECT C5A 4 N4A C6A H5A1 H5A2 CONECT C6A 3 C5A O6A O7A CONECT O6A 2 C6A HOA6 CONECT O3A 1 C3A CONECT O7A 1 C6A CONECT O6B 2 C6B HOB6 CONECT C6B 3 O6B O7B C5B CONECT O7B 1 C6B CONECT C5B 4 C6B N5B C4B H5B1 CONECT N5B 3 C5B HN51 HN52 CONECT C4B 4 C5B C3B H4B1 H4B2 CONECT C3B 4 C4B C2B H3B1 H3B2 CONECT C2B 3 C3B O2B N1B CONECT O2B 1 C2B CONECT N1B 3 C2A C2B HNB1 CONECT C1C 4 S C3C C2C H1C1 CONECT C3C 4 C1C O2C H3C1 H3C2 CONECT O2C 2 C3C HOC2 CONECT C2C 4 C1C O3C H2C1 H2C2 CONECT O3C 2 C2C C4C CONECT C4C 3 O3C C9C C5C CONECT C9C 3 C4C C8C H9C1 CONECT C8C 3 C9C C7C H8C1 CONECT C7C 3 C8C C6C N8C CONECT C6C 3 C7C C5C H6C1 CONECT C5C 3 C4C C6C H5C1 CONECT N8C 3 C7C O8C O9C CONECT O8C 1 N8C CONECT O9C 1 N8C CONECT H3A1 1 C2A CONECT HNA4 1 N4A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOA6 1 O6A CONECT HOB6 1 O6B CONECT H5B1 1 C5B CONECT HN51 1 N5B CONECT HN52 1 N5B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HNB1 1 N1B CONECT H1C1 1 C1C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT HOC2 1 O2C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H9C1 1 C9C CONECT H8C1 1 C8C CONECT H6C1 1 C6C CONECT H5C1 1 C5C END HET EPY 60 HETNAM EPY 1-HYDROXY-2-S-GLUTATHIONYL-3-PARA-NITROPHENOXY-PROPANE FORMUL EPY C19 H26 N4 O10 S1 RESIDUE EQI 40 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C3 C11 H10 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 4 C4 C12 C19 H131 CONECT C16 4 C12 C17 C24 H16 CONECT C17 4 C16 C18 C26 C27 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C13 C18 H191 H192 CONECT C24 4 C16 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C17 C25 O26 CONECT C27 4 C17 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT O26 1 C26 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 END HET EQI 40 HETNAM EQI EQUILIN FORMUL EQI C18 H20 O2 RESIDUE EQP 41 CONECT P1 4 C2 O1P O2P O3P CONECT C2 4 P1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET EQP 41 HETNAM EQP (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OC HETNAM 2 EQP TOPYRANOSYL)PHOSPHONIC ACID FORMUL EQP C10 H20 N1 O9 P1 RESIDUE EQU 38 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C4 C12 C19 CONECT C16 4 C12 C17 C24 H16 CONECT C17 4 C16 C18 C26 C27 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C13 C18 H191 H192 CONECT C24 4 C16 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C17 C25 O26 CONECT C27 4 C17 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT O26 1 C26 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 END HET EQU 38 HETNAM EQU EQUILENIN FORMUL EQU C18 H18 O2 RESIDUE ERD 33 CONECT O13 1 C9 CONECT C9 3 O13 C10 C3 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C14 O12 H11 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O24 C18 CONECT O24 2 C17 HO24 CONECT C18 3 C17 O23 C19 CONECT O23 2 C18 HO23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C11 C4 CONECT C4 3 O12 C3 C5 CONECT C3 3 C9 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O29 C1 CONECT O29 2 C6 HO29 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 O30 CONECT O30 2 C2 HO30 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO24 1 O24 CONECT HO23 1 O23 CONECT H19 1 C19 CONECT H5 1 C5 CONECT HO29 1 O29 CONECT H1 1 C1 CONECT HO30 1 O30 END HET ERD 33 HETNAM ERD (2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO- HETNAM 2 ERD 4H-CHROMEN-4-ONE FORMUL ERD C15 H12 O6 RESIDUE ERG 73 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C25 C28 H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C24 H281 H282 H283 CONECT O1 2 C3 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HO1 1 O1 END HET ERG 73 HETNAM ERG ERGOSTEROL FORMUL ERG C28 H44 O1 RESIDUE ERI 30 CONECT OGL 2 C1 HOG CONECT C1 4 OGL C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 CC3 C4 CONECT O3 2 C3 HO3 CONECT CC3 4 C3 H31 H32 H33 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 H41 H42 H43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 C4 O1 C6 H5 CONECT O1 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H31 1 CC3 CONECT H32 1 CC3 CONECT H33 1 CC3 CONECT H4 1 C4 CONECT H41 1 CME CONECT H42 1 CME CONECT H43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET ERI 30 HETNAM ERI 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-BETA-L-ARABINO-HEXOPY HETNAM 2 ERI RANOSE FORMUL ERI C9 H16 O5 RESIDUE ERN 121 CONECT C9 4 C10 N2 C8 H9 CONECT C10 4 C9 C34 C11 H10 CONECT C12 4 C11 O11 C35 C13 CONECT N2 3 C9 HN21 HN22 CONECT C34 4 C10 H341 H342 H343 CONECT C11 4 C10 C12 O12 H11 CONECT O12 2 C11 HO12 CONECT O11 2 C12 HO11 CONECT O2 2 C1 C13 CONECT O1 1 C1 CONECT C36 4 C37 C13 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT C1 3 O2 O1 C2 CONECT C2 4 C1 C30 C3 H2 CONECT O10 2 C6 HO10 CONECT C30 4 C2 H301 H302 H303 CONECT C6 4 O10 C32 C7 C5 CONECT C32 4 C6 H321 H322 H323 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C33 H8 CONECT C33 4 C8 H331 H332 H333 CONECT C35 4 C12 H351 H352 H353 CONECT C13 4 C12 O2 C36 H13 CONECT O9 2 C22 C26 CONECT O7 2 C5 C22 CONECT O8 2 C23 HO8 CONECT O3 2 C3 C14 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT O4 2 C14 C18 CONECT N1 3 C24 C28 C29 CONECT C4 4 C31 C5 C3 H4 CONECT C31 4 C4 H311 H312 H313 CONECT C5 4 C6 O7 C4 H5 CONECT C22 4 O9 O7 C23 H22 CONECT C23 4 O8 C22 C24 H23 CONECT C24 4 N1 C23 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 N1 H281 H282 H283 CONECT C29 4 N1 H291 H292 H293 CONECT C3 4 C2 O3 C4 H3 CONECT C14 4 O3 O4 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 O5 C15 C19 C17 CONECT C20 4 O5 H201 H202 H203 CONECT C19 4 C16 H191 H192 H193 CONECT C17 4 O6 C16 C18 H17 CONECT C18 4 O4 C17 C21 H18 CONECT C21 4 C18 H211 H212 H213 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT HO11 1 O11 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H2 1 C2 CONECT HO10 1 O10 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H13 1 C13 CONECT HO8 1 O8 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H5 1 C5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET ERN 121 HETSYN ERN ERYTHROMYCYLAMINE HETNAM ERN (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-6-{[(2 HETNAM 2 ERN S,3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHY HETNAM 3 ERN DRO-2H-PYRAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-{[ HETNAM 4 ERN (2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLTETRAHYDR HETNAM 5 ERN O-2H-PYRAN-2-YL]OXY}-3,5,7,9,11,13-HEXAMETHYLOXACYCLOTE HETNAM 6 ERN TRADECAN-2-ONE FORMUL ERN C37 H70 N2 O12 RESIDUE ERT 80 CONECT O11 2 C11 H11 CONECT C11 3 O11 C18 C19 CONECT C18 3 C11 C17 C12 CONECT C17 3 C18 C6 C5 CONECT C6 3 C17 O6 C20 CONECT O6 2 C6 HO6 CONECT C5 3 C17 O5 C16 CONECT O5 1 C5 CONECT C16 3 C5 C4 C15 CONECT C4 3 C16 O4 C3 CONECT O4 2 C4 C40 CONECT C40 4 O4 H401 H402 H403 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H3 CONECT C15 3 C16 C1 C12 CONECT C1 3 C2 C15 H2 CONECT C12 3 C18 C15 O12 CONECT O12 1 C12 CONECT C19 3 C11 C10 C20 CONECT C10 4 C19 C21 C9 H10 CONECT C21 3 C10 O13 O10 CONECT O13 1 C21 CONECT O10 2 C21 C22 CONECT C22 4 O10 H221 H222 H223 CONECT C20 3 C6 C19 C7 CONECT C7 4 C20 C8 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C10 C8 C13 O9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O9 2 C9 HO9 CONECT O7 2 C7 C1' CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' C7' C8' CONECT C7' 4 N3' H7'1 H7'2 H7'3 CONECT C8' 4 N3' H8'1 H8'2 H8'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' H1 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H11 1 O11 CONECT HO6 1 O6 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H4 1 C3 CONECT H3 1 C2 CONECT H2 1 C1 CONECT H10 1 C10 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HO9 1 O9 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET ERT 80 HETSYN ERT 4-METHOXY-E-RHODOMYCIN T HETNAM ERT METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DI HETNAM 2 ERT OXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HE HETNAM 3 ERT XOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXY HETNAM 4 ERT LATE FORMUL ERT C31 H37 N1 O11 RESIDUE ERY 118 CONECT C10 4 C11 C9 C34 H10 CONECT C11 4 C10 C12 O12 H11 CONECT C12 4 C11 C13 C35 O13 CONECT C13 4 C12 O2 C36 H13 CONECT O2 2 C13 C1 CONECT C2 4 C3 C1 C30 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C31 H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 C7 C32 O10 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C33 H8 CONECT C9 3 C10 C8 O11 CONECT O11 1 C9 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT O3 2 C3 C14 CONECT O7 2 C5 C22 CONECT C34 4 C10 H341 H342 H343 CONECT C33 4 C8 H331 H332 H333 CONECT C35 4 C12 H351 H352 H353 CONECT O12 2 C11 HO12 CONECT O13 2 C12 HO13 CONECT C36 4 C13 C37 H361 H362 CONECT C30 4 C2 H301 H302 H303 CONECT C32 4 C6 H321 H322 H323 CONECT O10 2 C6 HO10 CONECT C22 4 O7 C23 O9 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 N1 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C23 HO8 CONECT C28 4 N1 H281 H282 H283 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O5 C19 CONECT C17 4 C16 C18 O6 H17 CONECT C18 4 C17 O4 C21 H18 CONECT O4 2 C14 C18 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT C20 4 O5 H201 H202 H203 CONECT C29 4 N1 H291 H292 H293 CONECT C21 4 C18 H211 H212 H213 CONECT C37 4 C36 H371 H372 H373 CONECT C31 4 C4 H311 H312 H313 CONECT C19 4 C16 H191 H192 H193 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO10 1 O10 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO8 1 O8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO6 1 O6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ERY 118 HETNAM ERY ERYTHROMYCIN A FORMUL ERY C37 H67 N1 O13 RESIDUE ESA 12 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 S H21 H22 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 2 S HO2 CONECT O3 1 S CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET ESA 12 HETNAM ESA ETHANESULFONIC ACID FORMUL ESA C2 H6 O3 S1 RESIDUE ESC 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CD CONECT C 3 CA O OXT CONECT O 1 C CONECT CD 4 SD CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET ESC 23 HETNAM ESC 2-AMINO-4-ETHYL SULFANYL BUTYRIC ACID FORMUL ESC C6 H13 N1 O2 S1 RESIDUE ESD 17 CONECT N 3 CD H HN2 CONECT CG 4 SB CD HG1 HG2 CONECT SB 2 CG CA CONECT CD 4 N CG HD2 HD1 CONECT CA 4 SB C HA2 HA1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD2 1 CD CONECT HD1 1 CD CONECT HA2 1 CA CONECT HA1 1 CA CONECT HXT 1 OXT END HET ESD 17 HETNAM ESD (2-AMINO-ETHYLSULFANYL)-ACETIC ACID FORMUL ESD C4 H9 N1 O2 S1 RESIDUE ESH 63 CONECT N1 2 C3 H20 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 H12 H11 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H5 CONECT C8 3 C9 C7 H6 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H8 CONECT C5 3 C4 C6 H9 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H29 CONECT C31 3 C32 C30 H28 CONECT C30 3 C31 C26 CL30 CONECT C26 3 C30 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C41 C42 H18 CONECT C41 4 C18 H323 H322 H321 CONECT C42 4 C18 H333 H332 H331 CONECT CL30 1 C30 CONECT H20 1 N1 CONECT H12 1 N2 CONECT H11 1 N2 CONECT H5 1 C9 CONECT H6 1 C8 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C32 CONECT H28 1 C31 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H323 1 C41 CONECT H322 1 C41 CONECT H321 1 C41 CONECT H333 1 C42 CONECT H332 1 C42 CONECT H331 1 C42 END HET ESH 63 HETNAM ESH 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPRO HETNAM 2 ESH PYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BE HETNAM 3 ESH NZENECARBOXIMIDAMIDE FORMUL ESH C26 H31 Cl1 N4 O1 RESIDUE ESI 21 CONECT C0 3 C1 N1 N2 CONECT C1 3 C0 S2 C5 CONECT N1 3 C0 HH11 HH12 CONECT N2 3 C0 HH21 HH22 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C1 C4 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 I9 CONECT I9 1 C9 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET ESI 21 HETNAM ESI 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE FORMUL ESI C9 H8 I1 N2 S1 1+ RESIDUE ESL 45 CONECT C2 4 C3 C12 C21 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C7 C10 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 O1 C8 H7 CONECT O1 2 C7 HO1 CONECT C8 4 C7 O2 C9 H8 CONECT O2 2 C8 HO2 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 C12 H10 CONECT C12 4 C2 C10 C14 H12 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 O3 C19 CONECT O3 2 C18 HO3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C2 C16 C20 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H19 1 C19 CONECT H20 1 C20 END HET ESL 45 HETSYN ESL 1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL HETNAM ESL ESTRIOL FORMUL ESL C18 H24 O3 RESIDUE ESM 48 CONECT C1 3 C10 C2 HC1 CONECT C10 3 C1 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17C CONECT C18 4 C13 H181 H182 H183 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C14 C7 C9 HC8 CONECT C9 4 C10 C11 C8 HC9 CONECT O17 2 C17 H17O CONECT O3 2 C3 HO3 CONECT O2 2 C2 C19 CONECT C19 4 O2 H191 H192 H193 CONECT HC1 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17C 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H17O 1 O17 CONECT HO3 1 O3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ESM 48 HETSYN ESM 2-METHOXYESTRADIOL HETNAM ESM 1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER FORMUL ESM C19 H26 O3 RESIDUE ESO 47 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 P CONECT P 4 O3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ESO 47 HETNAM ESO O3-PHOSPHONOESTRONE FORMUL ESO C18 H23 O5 P1 RESIDUE ESP 20 CONECT C0 3 C1 N1 N2 CONECT C1 3 C0 S2 C5 CONECT N1 3 C0 HH11 HH12 CONECT N2 3 C0 HH21 HH22 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 N6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C1 C4 H5 CONECT N6 2 C3 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET ESP 20 HETNAM ESP THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDINE FORMUL ESP C8 H8 N3 S1 1+ RESIDUE ESR 46 CONECT C1 3 C2 C6 O1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 C13 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C16 H12 CONECT C13 4 C4 C12 C19 H13 CONECT C16 4 C12 C17 C24 H16 CONECT C17 4 C16 C26 C27 C18 CONECT C19 4 C13 C18 H191 H192 CONECT C24 4 C16 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C17 C25 O26 CONECT C27 4 C17 H271 H272 H273 CONECT O1 1 C1 CONECT C18 4 C17 C19 H181 H182 CONECT O26 1 C26 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H181 1 C18 CONECT H182 1 C18 END HET ESR 46 HETSYN ESR (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE HETSYN 2 ESR -3,17(2H,4H)-DIONE HETNAM ESR ESTRADIOL FORMUL ESR C18 H26 O2 RESIDUE EST 44 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 H181 H182 H183 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET EST 44 HETNAM EST ESTRADIOL FORMUL EST C18 H24 O2 RESIDUE ESX 21 CONECT C0 3 C1 N1 N2 CONECT C1 3 C0 S2 C5 CONECT N1 3 C0 HH11 HH12 CONECT N2 3 C0 HH21 HH22 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C1 C4 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET ESX 21 HETNAM ESX BENZO[B]THIOPHENE-2-CARBOXAMIDINE FORMUL ESX C9 H9 N2 S1 1+ RESIDUE ESY 86 CONECT C1 3 C2 C43 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C42 CONECT C5 4 C4 O6 H51 H52 CONECT O6 2 C5 C7 CONECT C7 3 O6 N8 O41 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 C40 H9 CONECT C10 3 C9 N11 O39 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 C29 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 O28 CONECT C19 4 C18 C20 O27 H19 CONECT C20 4 C19 C21 C23 H20 CONECT C21 3 C20 O22 H21 CONECT O22 1 C21 CONECT C23 4 C20 C24 C26 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C23 H261 H262 H263 CONECT O27 2 C19 HO27 CONECT O28 1 C18 CONECT C29 3 C12 O30 O38 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT O38 1 C29 CONECT O39 1 C10 CONECT C40 4 C9 H401 H402 H403 CONECT O41 1 C7 CONECT C42 3 C4 C43 H42 CONECT C43 3 C1 C42 H43 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO27 1 O27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 END HET ESY 86 HETNAM ESY BENZYL N-[(BENZYLOXY)CARBONYL]-D-ALANYL-N~6~-[(2S,3S,4S HETNAM 2 ESY )-3-FORMYL-2-HYDROXY-4-METHYLHEXANOYL]-L-LYSINATE FORMUL ESY C32 H43 N3 O8 RESIDUE ET 44 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N23 CONECT C4 3 C3 C14 H4 CONECT N5 3 C6 C14 C21 CONECT C6 3 N5 C11 C15 CONECT C7 3 C8 C11 H7 CONECT C8 3 C7 C9 N24 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C6 C7 C12 CONECT C12 3 C10 C11 C13 CONECT C13 3 C1 C12 C14 CONECT C14 3 C4 N5 C13 CONECT C15 3 C6 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT N23 3 C3 H231 H232 CONECT N24 3 C8 H241 H242 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 END HET ET 44 HETNAM ET ETHIDIUM FORMUL ET C21 H20 N3 1+ RESIDUE ETA 11 CONECT CA 4 N CB HA1 HA2 CONECT N 3 CA HN1 HN2 CONECT CB 4 CA O HB1 HB2 CONECT O 2 CB HO CONECT HA1 1 CA CONECT HA2 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO 1 O END HET ETA 11 HETNAM ETA ETHANOLAMINE FORMUL ETA C2 H7 N1 O1 RESIDUE ETB 80 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H6A1 H6A2 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HO8A CONECT O9A 2 P3B HO9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5B1 H5B2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A HO1A CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5A CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP HCP1 HCP2 CONECT CDP 4 CBP HDP1 HDP2 HDP3 CONECT CEP 4 CBP HEP1 HEP2 HEP3 CONECT CAP 4 CBP OAP C9P HAP CONECT OAP 2 CAP HOAP CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8P CONECT C7P 4 N8P C6P H7P1 H7P2 CONECT C6P 4 C7P C5P H6P1 H6P2 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4P CONECT C3P 4 N4P H3P1 H3P2 H3P3 CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3B 1 C3B CONECT HO8A 1 O8A CONECT HO9A 1 O9A CONECT H4B 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HO1A 1 O1A CONECT HO5A 1 O5A CONECT HCP1 1 CCP CONECT HCP2 1 CCP CONECT HDP1 1 CDP CONECT HDP2 1 CDP CONECT HDP3 1 CDP CONECT HEP1 1 CEP CONECT HEP2 1 CEP CONECT HEP3 1 CEP CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HN8P 1 N8P CONECT H7P1 1 C7P CONECT H7P2 1 C7P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT HN4P 1 N4P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P END HET ETB 80 HETSYN ETB [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(p HETSYN 2 ETB hosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy- HETSYN 3 ETB 2,2-dimethyl-4-{[3-(methylamino)-3-oxopropyl]amino}-4-o HETSYN 4 ETB xobutyl dihydrogen diphosphate HETNAM ETB Ethyl Coenzyme A FORMUL ETB C20 H34 N7 O16 P3 RESIDUE ETC 48 CONECT C22 4 C21 H221 H222 H223 CONECT C21 4 C22 C11 H211 H212 CONECT C11 4 C21 C12 C9 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C9 3 C11 C8 C10 CONECT C8 3 C9 C14 C7 CONECT C14 3 C8 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O25 C18 CONECT O25 2 C17 H25 CONECT C18 3 C17 C13 H18 CONECT C13 3 C12 C14 C18 CONECT C10 3 C9 C5 C1 CONECT C5 3 C10 C6 C4 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C8 C6 C20 HC7 CONECT C20 4 C7 C19 H201 H202 CONECT C19 4 C20 H191 H192 H193 CONECT C4 3 C5 C3 HC4 CONECT C3 3 C4 O23 C2 CONECT O23 2 C3 H23 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C10 C2 HC1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H25 1 O25 CONECT H18 1 C18 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC4 1 C4 CONECT H23 1 O23 CONECT HC2 1 C2 CONECT HC1 1 C1 END HET ETC 48 HETNAM ETC (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8 HETNAM 2 ETC -DIOL FORMUL ETC C22 H24 O2 RESIDUE ETD 4 CONECT C10 2 C11 H10 CONECT C11 2 C10 H11 CONECT H10 1 C10 CONECT H11 1 C11 END HET ETD 4 HETNAM ETD ETHENYLENE GROUP FORMUL ETD C2 H2 RESIDUE ETE 34 CONECT OH2 2 C12 HO2 CONECT C12 4 OH2 C22 H121 H122 CONECT C22 4 C12 OH3 H221 H222 CONECT OH3 2 C22 C23 CONECT C13 4 C23 OH4 H131 H132 CONECT C23 4 OH3 C13 H231 H232 CONECT OH4 2 C13 C24 CONECT C14 4 C24 OH5 H141 H142 CONECT C24 4 OH4 C14 H241 H242 CONECT OH5 2 C14 C25 CONECT C15 4 C25 OH6 H151 H152 CONECT C25 4 OH5 C15 H251 H252 CONECT OH6 2 C15 C26 CONECT C26 4 OH6 H261 H262 H263 CONECT HO2 1 OH2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET ETE 34 HETNAM ETE 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL FORMUL ETE C9 H20 O5 RESIDUE ETF 9 CONECT C1 4 C2 F1 F2 F3 CONECT C2 4 C1 O H21 H22 CONECT O 2 C2 HO CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO 1 O END HET ETF 9 HETNAM ETF TRIFLUOROETHANOL FORMUL ETF C2 H3 F3 O1 RESIDUE ETH 7 CONECT C1 3 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ETH 7 HETNAM ETH ETHYL GROUP FORMUL ETH C2 H5 RESIDUE ETI 8 CONECT C1 4 C2 I H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT I 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ETI 8 HETNAM ETI IODOETHANE FORMUL ETI C2 H5 I1 RESIDUE ETM 21 CONECT SD 2 C1 HSD CONECT C1 4 SD C2 H11 H12 CONECT C2 4 C1 N1 H21 H22 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H31 H32 H33 CONECT C4 4 N1 H41 H42 H43 CONECT C5 4 N1 H51 H52 H53 CONECT HSD 1 SD CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET ETM 21 HETNAM ETM 2-(TRIMETHYLAMMONIUM)ETHYL THIOL FORMUL ETM C5 H14 N1 S1 1+ RESIDUE ETN 13 CONECT N 3 C C1 HN CONECT C 4 N H1 H2 H3 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT HN 1 N CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ETN 13 HETNAM ETN METHYLETHYLAMINE FORMUL ETN C3 H9 N1 RESIDUE ETO 11 CONECT CB 4 CA HB1 HB2 HB3 CONECT CA 4 CB O2 HA1 HA2 CONECT O2 2 CA C CONECT C 3 O2 O H CONECT O 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT H 1 C END HET ETO 11 HETNAM ETO ETHOXYCARBONYL GROUP FORMUL ETO C3 H6 O2 RESIDUE ETP 41 CONECT B 3 O1 O2 C1 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT C1 3 B C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N1 C4 CONECT N1 3 C3 S1 HN1 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT S1 4 N1 O3 O4 C10 CONECT O3 1 S1 CONECT O4 1 S1 CONECT S3 2 C7 C10 CONECT C7 3 S3 C8 HC7 CONECT C8 3 C7 C9 S2 CONECT C9 3 C8 C10 HC9 CONECT C10 3 S1 S3 C9 CONECT S2 4 C8 O6 O5 C11 CONECT O6 1 S2 CONECT O5 1 S2 CONECT C11 3 S2 C16 C12 CONECT C16 3 C11 C15 HC16 CONECT C15 3 C16 C14 HC15 CONECT C14 3 C15 C13 HC14 CONECT C13 3 C14 C12 HC13 CONECT C12 3 C11 C13 HC12 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HN1 1 N1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT HC16 1 C16 CONECT HC15 1 C15 CONECT HC14 1 C14 CONECT HC13 1 C13 CONECT HC12 1 C12 END HET ETP 41 HETNAM ETP 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLB HETNAM 2 ETP ORONIC ACID FORMUL ETP C16 H14 B1 N1 O6 S3 RESIDUE ETR 57 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O N CONECT O 1 C15 CONECT N 3 C15 C21 HN CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 N C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN 1 N CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET ETR 57 HETNAM ETR N-ETHYL RETINAMIDE FORMUL ETR C22 H33 N1 O1 RESIDUE ETS 35 CONECT S1 2 C2 C9 CONECT C2 3 S1 C3 S10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 4 C4 C6 N14 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 S8 C15 H7 CONECT S8 4 C7 C9 O16 O17 CONECT C9 3 S1 C4 S8 CONECT S10 4 C2 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 HN31 HN32 CONECT N14 3 C5 C18 HN4 CONECT C15 4 C7 H151 H152 H153 CONECT O16 1 S8 CONECT O17 1 S8 CONECT C18 4 N14 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN31 1 N13 CONECT HN32 1 N13 CONECT HN4 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ETS 35 HETNAM ETS (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIEN HETNAM 2 ETS O(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE FORMUL ETS C10 H16 N2 O4 S3 RESIDUE ETV 26 CONECT O4 1 C9 CONECT C9 3 O4 N5 N4 CONECT N5 2 C9 C10 CONECT C10 3 N5 N6 C11 CONECT N6 3 C10 HN61 HN62 CONECT C11 3 C10 F2 C12 CONECT F2 1 C11 CONECT C12 3 C11 N4 H12 CONECT N4 3 C9 C12 C13 CONECT C13 4 N4 O5 C14 H13 CONECT O5 2 C13 C15 CONECT C15 4 O5 C16 S2 H15 CONECT C16 4 C15 O6 H161 H162 CONECT O6 2 C16 HO6 CONECT S2 2 C15 C14 CONECT C14 4 C13 S2 H141 H142 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO6 1 O6 CONECT H141 1 C14 CONECT H142 1 C14 END HET ETV 26 HETSYN ETV 5-FLUORO-(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; (-)-BETA- HETSYN 2 ETV 2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE; EMTRICITABINE; HETSYN 3 ETV EMTRIVA HETNAM ETV 4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATH HETNAM 2 ETV IOLAN-5-YL]PYRIMIDIN-2(1H)-ONE FORMUL ETV C8 H10 F1 N3 O3 S1 RESIDUE ETX 16 CONECT C2 4 O2 C1 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT O1 2 C1 HO1 CONECT C1 4 C2 O1 H11 H12 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 END HET ETX 16 HETNAM ETX 2-ETHOXYETHANOL FORMUL ETX C4 H10 O2 RESIDUE ETY 19 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 CG H71 H72 CONECT CG 3 C7 C3 C5 CONECT C3 3 CG C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 CG C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O1 CONECT O1 2 C1 HO1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 END HET ETY 19 HETNAM ETY 4-ethylphenol FORMUL ETY C8 H10 O1 RESIDUE EU 1 END HET EU 1 HETNAM EU EUROPIUM ION FORMUL EU Eu1 2+ RESIDUE EU3 1 END HET EU3 1 HETNAM EU3 EUROPIUM (III) ION FORMUL EU3 Eu1 3+ RESIDUE EUD 41 CONECT C1 4 C2 C12 H11 H12 CONECT C2 4 C1 C3 C8 H2 CONECT C3 4 C2 C4 C5 H33 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C2 C7 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 C13 H121 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 H151 H152 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET EUD 41 HETNAM EUD EUDESMANE CATION FORMUL EUD C15 H26 RESIDUE EUG 21 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 H81 H82 CONECT C9 4 O3 H91 H92 H93 CONECT O3 2 C3 C9 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO4 1 O4 END HET EUG 21 HETNAM EUG 2-METHOXY-4-VINYL-PHENOL FORMUL EUG C9 H10 O2 RESIDUE EXO 23 CONECT OBG 2 CBA HBG CONECT CBA 4 OBG CBB CBF HBA CONECT CBB 4 CBA OBI CBC HBB CONECT OBI 2 CBB HBI CONECT CBF 3 CBA CBH CBE CONECT CBH 3 CBF HBH1 HBH2 CONECT CBE 4 CBF CBD HBE1 HBE2 CONECT CBD 4 CBE OBK CBC HBD CONECT OBK 2 CBD HBK CONECT CBC 4 CBB CBD OBJ HBC CONECT OBJ 2 CBC HBJ CONECT HBG 1 OBG CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBI 1 OBI CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBD 1 CBD CONECT HBK 1 OBK CONECT HBC 1 CBC CONECT HBJ 1 OBJ END HET EXO 23 HETNAM EXO (1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL FORMUL EXO C7 H12 O4 RESIDUE EYS 15 CONECT N 4 CA H3 H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SE 2 SG HE CONECT SG 2 CB SE CONECT C 3 CA O HC CONECT O 1 C CONECT H3 1 N CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE 1 SE CONECT HC 1 C END HET EYS 15 HETNAM EYS S-SELANYLCYSTEINAL FORMUL EYS C3 H8 N1 O1 S1 Se1 1+ RESIDUE EZT 61 CONECT C18 4 C13 H181 H182 H183 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C10 C8 H9 CONECT C10 3 C9 C1 C5 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C14 H8 CONECT C14 4 C13 C8 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 C19 CONECT O17 2 C17 H17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 C27 CONECT C27 4 C26 F02 F03 F01 CONECT F02 1 C27 CONECT F03 1 C27 CONECT F01 1 C27 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 O17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET EZT 61 HETNAM EZT (17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}EST HETNAM 2 EZT RA-1(10),2,4-TRIENE-3,17-DIOL FORMUL EZT C27 H29 F3 O2 RESIDUE F 1 END HET F 1 HETNAM F FLUORIDE ION FORMUL F F1 1- RESIDUE F09 30 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 OXT H91 H92 CONECT OXT 2 C9 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HXT 1 OXT END HET F09 30 HETNAM F09 NONAN-1-OL FORMUL F09 C9 H20 O1 RESIDUE F10 37 CONECT N1 3 C17 C16 HN1 CONECT O3 1 C16 CONECT C10 3 C9 C4 H10 CONECT C11 3 C12 C2 H11 CONECT C9 3 C10 C8 H9 CONECT C14 3 C15 C13 H14 CONECT C17 4 N1 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C15 3 C14 C16 C19 CONECT C16 3 N1 O3 C15 CONECT C21 3 C22 C12 H21 CONECT C22 3 C21 N23 H22 CONECT C19 3 C18 C15 N20 CONECT C12 3 C11 C21 C13 CONECT C13 3 C14 C12 N20 CONECT C2 3 C11 C4 N23 CONECT C4 3 C10 C2 C5 CONECT C5 3 C4 C7 F6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C9 C7 H8 CONECT F6 1 C5 CONECT N20 3 C19 C13 HN20 CONECT N23 2 C22 C2 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN20 1 N20 END HET F10 37 HETNAM F10 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4 HETNAM 2 F10 H-PYRROLO[3,2-C]PYRIDIN-4-ONE FORMUL F10 C18 H14 F1 N3 O1 RESIDUE F11 71 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 C10 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT N7 2 C1 C8 CONECT C8 3 N7 C9 C17 CONECT C9 3 C8 C10 C14 CONECT C10 3 C2 C9 N11 CONECT N11 3 C10 C25 H11 CONECT C14 3 C9 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C8 C16 H17 CONECT C19 4 C20 N36 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C24 H211 H212 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 N11 C24 H251 H252 CONECT C26 3 C27 C31 N32 CONECT C27 3 C26 C28 C35 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C26 C30 H311 H312 CONECT N32 2 C26 C33 CONECT C33 3 N32 C34 C42 CONECT C34 3 C33 C35 C39 CONECT C35 3 C27 C34 N36 CONECT N36 3 C19 C35 H36 CONECT C39 3 C34 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C33 C41 H42 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 N36 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET F11 71 HETNAM F11 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMI HETNAM 2 F11 NE FORMUL F11 C31 H36 N4 RESIDUE F12 19 CONECT O9 1 C7 CONECT C7 3 O9 O8 C3 CONECT O8 2 C7 HO8 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S6 H5 CONECT S6 2 C5 C2 CONECT C2 3 C3 S6 N1 CONECT N1 3 C2 C13 HN1 CONECT C13 3 N1 O14 C12 CONECT O14 1 C13 CONECT C12 4 C13 H121 H122 H123 CONECT HO8 1 O8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET F12 19 HETNAM F12 2-(ACETYLAMINO)THIOPHENE-3-CARBOXYLIC ACID FORMUL F12 C7 H7 N1 O3 S1 RESIDUE F15 47 CONECT C1 3 O2 O3 C4 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 4 C1 C5 H22 H23 CONECT C5 4 C4 C8 H24 H25 CONECT C6 4 C7 C8 H26 H1 CONECT C7 4 C6 C9 H27 H2 CONECT C8 4 C5 C6 H28 H29 CONECT C9 4 C7 C10 H30 H31 CONECT C10 4 C9 C11 H33 H5 CONECT C11 4 C10 C12 H34 H6 CONECT C12 4 C11 C13 H36 H37 CONECT C13 4 C12 C2 H3 H4 CONECT C2 4 C13 C3 H7 H8 CONECT C3 4 C2 C14 H9 H10 CONECT C14 4 C3 C15 H11 H12 CONECT C15 4 C14 H13 H14 H15 CONECT HO2 1 O2 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C5 CONECT H25 1 C5 CONECT H26 1 C6 CONECT H1 1 C6 CONECT H27 1 C7 CONECT H2 1 C7 CONECT H28 1 C8 CONECT H29 1 C8 CONECT H30 1 C9 CONECT H31 1 C9 CONECT H33 1 C10 CONECT H5 1 C10 CONECT H34 1 C11 CONECT H6 1 C11 CONECT H36 1 C12 CONECT H37 1 C12 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C15 END HET F15 47 HETNAM F15 PENTADECANOIC ACID FORMUL F15 C15 H30 O2 RESIDUE F16 22 CONECT C1 3 C3 S6 C10 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 N5 O9 CONECT N5 3 C4 S6 H5 CONECT S6 4 C1 N5 O7 O8 CONECT O7 1 S6 CONECT O8 1 S6 CONECT O9 1 C4 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O1 CONECT C15 3 C10 C14 H15 CONECT O1 2 C14 H1 CONECT H3 1 C3 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H1 1 O1 END HET F16 22 HETNAM F16 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE FORMUL F16 C9 H7 N1 O4 S1 RESIDUE F17 77 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 H6 CONECT C20 4 C5 C21 H201 H202 CONECT C21 3 C20 O24 N25 CONECT O24 1 C21 CONECT N25 3 C21 C26 H25 CONECT C26 4 N25 C27 C7 H26 CONECT C27 3 C26 O30 N31 CONECT O30 1 C27 CONECT N31 3 C27 C32 H31 CONECT C32 4 N31 C33 C35 H32 CONECT C33 3 C32 O34 N40 CONECT O34 1 C33 CONECT C35 4 C32 C64 H351 H352 CONECT N40 3 C33 H401 H402 CONECT C43 3 C46 C50 C7 CONECT C46 3 C43 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C43 C49 H50 CONECT C7 4 C26 C43 H7C1 H7C2 CONECT C71 3 C72 S75 C61 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 N74 O78 CONECT N74 3 C73 S75 H74 CONECT S75 4 C71 N74 O67 O77 CONECT O67 1 S75 CONECT O77 1 S75 CONECT O78 1 C73 CONECT C61 3 C71 C62 C66 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C35 C63 C65 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT C8 3 C9 N1 O1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 S1 CONECT S1 4 C10 N1 O2 O3 CONECT N1 3 C8 S1 HA CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H72 1 C72 CONECT H74 1 N74 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H9 1 C9 CONECT HA 1 N1 END HET F17 77 HETSYN F17 ISOTHIAZOLIDANONE ANALOGUE HETNAM F17 N-{[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)PHE HETNAM 2 F17 NYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2,3-DIH HETNAM 3 F17 YDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE FORMUL F17 C32 H29 N5 O9 S2 RESIDUE F18 26 CONECT C3 3 C6 O3 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT O3 2 C3 H3 CONECT C5 3 C2 C4 N9 CONECT C4 3 C5 C1 H4 CONECT C1 3 C3 C4 H1 CONECT N9 2 C5 N13 CONECT N13 2 N9 C14 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 N16 N20 CONECT N16 3 C19 H161 H162 CONECT N20 3 C19 N17 H20 CONECT N17 2 N20 C15 CONECT C15 3 C14 N17 N18 CONECT N18 3 C15 H181 H182 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H20 1 N20 CONECT H181 1 N18 CONECT H182 1 N18 END HET F18 26 HETNAM F18 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL FORMUL F18 C9 H10 N6 O1 RESIDUE F19 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT S11 4 C3 O12 O13 N1 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C16 4 O17 C18 H161 H162 CONECT O17 2 C16 P CONECT C18 4 C16 N1 H181 H182 CONECT N1 3 S11 C18 HA CONECT O20 1 P CONECT O21 2 P H21 CONECT P 4 O17 O20 O21 O22 CONECT O22 2 P H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HA 1 N1 CONECT H21 1 O21 CONECT H22 1 O22 END HET F19 35 HETNAM F19 2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE FORMUL F19 C12 H14 N1 O6 P1 S1 RESIDUE F1G 29 CONECT F18 1 C15 CONECT C15 4 F18 F16 F17 C12 CONECT F16 1 C15 CONECT F17 1 C15 CONECT C12 3 C15 C9 N13 CONECT C9 3 C12 C10 C8 CONECT C10 3 C9 N14 S11 CONECT N14 3 C10 C19 N13 CONECT C19 4 N14 H191 H192 H193 CONECT N13 2 C12 N14 CONECT S11 2 C10 C6 CONECT C8 3 C9 C6 H8 CONECT C6 3 S11 C8 C5 CONECT C5 3 C6 O7 N4 CONECT O7 1 C5 CONECT N4 3 C5 C3 HN4 CONECT C3 4 N4 C2 H31 H32 CONECT C2 4 C3 S1 H21 H22 CONECT S1 2 C2 HS1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8 1 C8 CONECT HN4 1 N4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS1 1 S1 END HET F1G 29 HETNAM F1G 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-C HETNAM 2 F1G ARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE FORMUL F1G C10 H10 F3 N3 O1 S2 RESIDUE F1P 29 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C2 C6 CONECT P1 4 O1 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 H2P CONECT O3P 2 P1 H3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET F1P 29 HETSYN F1P BETA-D-FRUCTOPYRANOSE-1-PHOSPHATE, ((2R,3S,4R,5R)-TETRA HETSYN 2 F1P HYDRO-2,3,4,5-TETRAHYDROXY-2H-PYRAN-2-YL)METHYL DIHYDRO HETSYN 3 F1P GEN PHOSPHATE HETNAM F1P 1-O-PHOSPHONO-BETA-D-FRUCTOPYRANOSE FORMUL F1P C6 H13 O9 P1 RESIDUE F20 67 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 C25 N45 H22 CONECT C25 3 C22 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 H271 H272 CONECT N45 3 C22 C47 H45 CONECT C47 3 N45 C48 O49 CONECT C48 4 C47 N51 C4 H48 CONECT O49 1 C47 CONECT N51 3 C48 C67 H51 CONECT C4 4 C48 C5 H4C1 H4C2 CONECT C5 3 C4 C30 C34 CONECT C30 3 C5 C31 H30 CONECT C31 3 C30 C6 H31 CONECT C6 3 C31 C33 H6 CONECT C33 3 C6 C34 H33 CONECT C34 3 C5 C33 H34 CONECT C67 3 N51 O70 C71 CONECT O70 1 C67 CONECT C71 3 C67 C74 C78 CONECT C74 3 C71 C75 H74 CONECT C75 3 C74 C76 H75 CONECT C76 3 C75 C77 H76 CONECT C77 3 C76 C78 H77 CONECT C78 3 C71 C77 H78 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H45 1 N45 CONECT H48 1 C48 CONECT H51 1 N51 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H6 1 C6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H76 1 C76 CONECT H77 1 C77 CONECT H78 1 C78 END HET F20 67 HETSYN F20 ISOTHIAZOLIDINONE ANALOG HETNAM F20 N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-OXOISOTH HETNAM 2 F20 IAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE FORMUL F20 C28 H28 N4 O6 S1 RESIDUE F21 40 CONECT C12 4 C13 N1 H121 H122 CONECT C13 4 C12 S2 H131 H132 CONECT S2 2 C13 C15 CONECT C15 4 S2 C14 H151 H152 CONECT C14 4 C15 N1 H141 H142 CONECT N1 3 C12 C14 S1 CONECT S1 4 N1 O2 O1 C7 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C7 3 S1 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C1 C10 CONECT C1 4 C9 N2 H11 H12 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C11 C4 H3 CONECT C11 4 C3 F1 H111 H112 CONECT F1 1 C11 CONECT C4 4 C3 C10 H41 H42 CONECT C10 3 C9 C4 C5 CONECT C5 3 C10 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET F21 40 HETSYN F21 3-FLUOROMETHYL 7-THIOMORPHOLINOSULFONAMIDE 1,2,3,4-TETR HETSYN 2 F21 AHYDROISOQUINOLINE HETNAM F21 (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1, HETNAM 2 F21 2,3,4-TETRAHYDROISOQUINOLINE FORMUL F21 C14 H19 F1 N2 O2 S2 RESIDUE F23 71 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H2A H2B CONECT C3 4 C2 C4 H3A H3B CONECT C4 4 C3 C5 H4A H4B CONECT C5 4 C4 C6 H5A H5B CONECT C6 4 C5 C7 H6A H6B CONECT C7 4 C6 C8 H7A H7B CONECT C8 4 C7 C9 H8A H8B CONECT C9 4 C8 C10 H9A H9B CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT HO2 1 O2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET F23 71 HETNAM F23 TRICOSANOIC ACID FORMUL F23 C23 H46 O2 RESIDUE F24 57 CONECT O4 2 C3 HO4 CONECT C3 3 O4 O1 C6 CONECT O1 1 C3 CONECT C6 4 C3 C9 H61 H62 CONECT C9 4 C6 C21 C12 H9 CONECT C21 4 C9 H211 H212 H213 CONECT C12 4 C9 C14 H121 H122 CONECT C14 4 C12 C7 C16 H14 CONECT C7 4 C14 H71 H72 H73 CONECT C16 4 C14 C18 H161 H162 CONECT C18 4 C16 C13 C20 H18 CONECT C13 4 C18 H131 H132 H133 CONECT C20 4 C18 C11 H201 H202 CONECT C11 4 C20 C10 H111 H112 CONECT C10 4 C11 C5 H101 H102 CONECT C5 4 C10 C2 H51 H52 CONECT C2 4 C5 O6 C1 H2 CONECT O6 2 C2 HO6 CONECT C1 4 C2 C4 C8 H1 CONECT C4 4 C1 O5 H41 H42 CONECT O5 2 C4 HO5 CONECT C8 3 C1 O2 H8 CONECT O2 1 C8 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H9 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H2 1 C2 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 CONECT H8 1 C8 END HET F24 57 HETNAM F24 (3R,5S,7R,12S,13R)-13-FORMYL-12,14-DIHYDROXY-3,5,7-TRIM HETNAM 2 F24 ETHYLTETRADECANOIC ACID FORMUL F24 C18 H34 O5 RESIDUE F25 59 CONECT O21 1 C20 CONECT C20 3 O21 N19 C22 CONECT N19 3 C20 C23 C17 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H25 CONECT C31 3 C32 C30 H26 CONECT C30 3 C31 F29 C26 CONECT F29 1 C30 CONECT C26 3 C30 C25 H28 CONECT C25 3 C24 C26 H29 CONECT C17 4 N19 C16 C18 H17 CONECT C16 4 C17 C15 C22 H16 CONECT C15 4 C16 N11 C14 H15 CONECT N11 3 C15 C12 C10 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C15 C13 H142 H141 CONECT C10 4 N11 C7 C22 H10 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT C3 4 C4 N1 N2 H33 CONECT N1 3 C3 H12 HN1 CONECT N2 3 C3 H23 HN2 CONECT C22 4 C20 C16 C10 H22 CONECT C18 4 C17 F33 F32 H18 CONECT F33 1 C18 CONECT F32 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C32 CONECT H26 1 C31 CONECT H28 1 C26 CONECT H29 1 C25 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H33 1 C3 CONECT H12 1 N1 CONECT HN1 1 N1 CONECT H23 1 N2 CONECT HN2 1 N2 CONECT H22 1 C22 CONECT H18 1 C18 END HET F25 59 HETNAM F25 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZ HETNAM 2 F25 YL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMI HETNAM 3 F25 DINE FORMUL F25 C24 H27 F3 N4 O1 RESIDUE F29 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 N7 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 2 N3 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C22 N26 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C22 3 C10 C23 H22 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 N25 N29 CONECT N25 2 C24 N26 CONECT N26 2 C10 N25 CONECT C27 3 C23 N28 N30 CONECT N28 2 C27 N29 CONECT N29 3 C24 N28 C3 CONECT N30 3 C27 H301 H302 CONECT C3 4 N29 C7 H31 H32 CONECT C7 3 C3 C17 H7 CONECT C17 3 C7 H171 H172 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H7 1 C7 CONECT H171 1 C17 CONECT H172 1 C17 END HET F29 45 HETSYN F29 FR296110 HETNAM F29 1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRA HETNAM 2 F29 ZOLO[3,4-C]PYRIDAZIN-3-AMINE FORMUL F29 C21 H17 N7 RESIDUE F2B 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H16C CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 F21 CONECT C20 3 C15 C19 F22 CONECT F21 1 C19 CONECT F22 1 C20 CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT H18C 1 C18 END HET F2B 34 HETNAM F2B N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL F2B C14 H12 F2 N2 O3 S1 RESIDUE F2G 76 CONECT O22 2 C21 H22 CONECT C21 4 O22 O23 N1 H21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT N1 3 C21 C2 HN1 CONECT C2 4 N1 C3 C6 H2 CONECT C3 4 C2 C5 C4 H3 CONECT C5 4 C3 H51 H52 H53 CONECT C4 4 C3 H41 H42 H43 CONECT C6 4 C2 O7 N8 H6 CONECT O7 2 C6 HO7 CONECT N8 3 C6 C9 HN8 CONECT C9 4 N8 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 O12 N13 H11 CONECT O12 2 C11 H12 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C19 C15 H14 CONECT C19 4 C14 C31 O20 H19 CONECT C31 4 C19 H311 H312 H313 CONECT O20 2 C19 H20 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 O17 O18 H16 CONECT O17 2 C16 H17 CONECT O18 2 C16 H18 CONECT H22 1 O22 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H12 1 O12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H20 1 O20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H18 1 O18 END HET F2G 76 HETNAM F2G 3-(2-{2-[(CYCLOHEXYLMETHOXY-HYDRO-METHYL)-AMINO]-1-HYDR HETNAM 2 F2G OXY-3-METHYL-BUTYLAMINO}-1-HYDROXY-PROPYLAMINO)-PENTANE HETNAM 3 F2G -1,1,4-TRIOL FORMUL F2G C21 H45 N3 O7 RESIDUE F2I 79 CONECT N1 3 C8 C15 HN1 CONECT C4 3 C5 C8 C3 CONECT C5 3 C4 C H5 CONECT C6 3 C O N CONECT C7 4 C2 H71 H72 H73 CONECT C8 3 N1 C4 O1 CONECT C10 4 C13 N H101 H102 CONECT C13 4 C10 C14 H131 H132 CONECT C15 4 N1 C17 C16 H15 CONECT C17 4 C15 C28 H171 H172 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 I CONECT C26 3 C27 C31 F CONECT C28 3 C17 C27 C29 CONECT C 3 C5 C6 C1 CONECT C1 3 C C2 H1 CONECT C2 3 C7 C1 C3 CONECT C3 3 C4 C2 H3 CONECT O 1 C6 CONECT N 3 C6 C10 C9 CONECT C9 4 N C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C14 4 C13 H141 H142 H143 CONECT O1 1 C8 CONECT C16 4 C15 C18 O2 H16 CONECT C18 4 C16 N2 H181 H182 CONECT N2 3 C18 C19 HN2 CONECT C19 4 C20 N2 H191 H192 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 H25 CONECT I 1 C24 CONECT C27 3 C26 C28 H27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 F1 CONECT C31 3 C26 C30 H31 CONECT F 1 C26 CONECT F1 1 C30 CONECT O2 2 C16 HO2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN2 1 N2 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HO2 1 O2 END HET F2I 79 HETNAM F2I N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODO HETNAM 2 F2I BENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMID HETNAM 3 F2I E FORMUL F2I C32 H38 F2 I1 N3 O3 RESIDUE F2N 106 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CCG 3 CCH CCF HCG CONECT CCH 3 CCG CCI HCH CONECT CCI 3 CCH CCJ HCI CONECT CCJ 3 CCI CCK HCJ CONECT CCK 3 CCJ CCF HCK CONECT CCF 3 CCG CCK CCD CONECT CCD 4 CCF CCE HCD1 HCD2 CONECT CCE 4 CCD CCC HCE1 HCE2 CONECT CCC 3 CCE OCB NBD CONECT OCB 1 CCC CONECT NBD 3 CCC CBE CBC CONECT CBE 3 NBD CBL CBF CONECT CBL 3 CBE CBK NBM CONECT CBK 3 CBL CBI HBK CONECT CBI 3 CBK CBJ CBG CONECT CBJ 4 CBI HBJ1 HBJ2 HBJ3 CONECT CBG 3 CBI CBH CBF CONECT CBH 4 CBG HBH1 HBH2 HBH3 CONECT CBF 3 CBE CBG HBF CONECT CBC 3 NBD CBA CBN CONECT CBA 3 CBC OBB NAZ CONECT OBB 1 CBA CONECT NAZ 3 CBA CAY HNAZ CONECT CAY 3 NAZ OAY NAW CONECT OAY 1 CAY CONECT NAW 3 CAY CBN HNAW CONECT CBN 3 CBC NAW NBM CONECT NBM 3 CBL CBN CBO CONECT CBO 4 NBM CBP HBO1 HBO2 CONECT CBP 4 CBO OBQ CBR HBP CONECT OBQ 2 CBP HOBQ CONECT CBR 4 CBP OBS CBT HBR CONECT OBS 2 CBR HOBS CONECT CBT 4 CBR OBU CBV HBT CONECT OBU 2 CBT HOBU CONECT CBV 4 CBT OBW HBV1 HBV2 CONECT OBW 2 CBV PBX CONECT PBX 4 OBW OBY OBZ OCA CONECT OBY 1 PBX CONECT OBZ 2 PBX HOBZ CONECT OCA 2 PBX PAA CONECT PAA 4 OCA OAB OAC O5' CONECT OAB 1 PAA CONECT OAC 2 PAA HOAC CONECT O5' 2 PAA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN61 HN62 CONECT H8 1 C8 CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCI 1 CCI CONECT HCJ 1 CCJ CONECT HCK 1 CCK CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HCE1 1 CCE CONECT HCE2 1 CCE CONECT HBK 1 CBK CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBJ3 1 CBJ CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBH3 1 CBH CONECT HBF 1 CBF CONECT HNAZ 1 NAZ CONECT HNAW 1 NAW CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP 1 CBP CONECT HOBQ 1 OBQ CONECT HBR 1 CBR CONECT HOBS 1 OBS CONECT HBT 1 CBT CONECT HOBU 1 OBU CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HOBZ 1 OBZ CONECT HOAC 1 OAC CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET F2N 106 HETSYN F2N 1-HYDRO-5-(3-PHENYLPROPANOYL)-FLAVIN-ADENINE DINUCLEOTI HETSYN 2 F2N DE HETNAM F2N [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETNAM 2 F2N ETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[7,8-DIMETHYL-2 HETNAM 3 F2N ,4-DIOXO-5-(3-PHENYLPROPANOYL)-1,3,4,5-TETRAHYDROBENZO[ HETNAM 4 F2N G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN HETNAM 5 F2N DIPHOSPHATE FORMUL F2N C36 H43 N9 O16 P2 RESIDUE F2O 3 CONECT FE1 1 O CONECT FE2 1 O CONECT O 2 FE1 FE2 END HET F2O 3 HETNAM F2O MU-OXO-DIIRON(III) FORMUL F2O Fe2 O1 RESIDUE F2P 36 CONECT P1 4 O1 O11 O12 O13 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HD CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 P6 CONECT O11 2 P1 H11 CONECT O12 2 P1 H12 CONECT O13 1 P1 CONECT P6 4 O6 O61 O62 O63 CONECT O61 1 P6 CONECT O62 2 P6 H62 CONECT O63 2 P6 H63 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT HD 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H62 1 O62 CONECT H63 1 O63 END HET F2P 36 HETNAM F2P 1,6-DI-O-PHOSPHONO-D-ALLITOL FORMUL F2P C6 H16 O12 P2 RESIDUE F32 56 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 C10 H45 CONECT C17 3 C19 C6 H17 CONECT C19 3 C17 C23 H19 CONECT C23 3 C19 C4 N11 CONECT C4 3 C23 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C17 C5 H6 CONECT N11 3 C23 C25 H11 CONECT C25 3 C22 N11 N13 CONECT N13 2 C4 C25 CONECT C7 3 C8 C24 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C18 S1 CONECT C18 3 C9 C20 N1 CONECT C20 3 C18 C24 H20 CONECT C24 3 C7 C20 H24 CONECT S1 2 C9 C10 CONECT C10 3 N45 S1 N1 CONECT N1 2 C18 C10 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 N11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H24 1 C24 END HET F32 56 HETNAM F32 (5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3-BENZOTH HETNAM 2 F32 IAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3-ONE 1,1-D HETNAM 3 F32 IOXIDE FORMUL F32 C25 H21 N5 O3 S2 RESIDUE F3F 33 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE CAG CONECT CAG 2 CAF CAH CONECT CAH 2 CAG CAI CONECT CAI 3 CAH OAM CAJ CONECT OAM 2 CAI CAL CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 OAM CAK CAN CONECT CAN 3 CAL OAY SAO CONECT OAY 1 CAN CONECT SAO 2 CAN CAP CONECT CAP 3 SAO NAT NAQ CONECT NAT 3 CAP CAS HAT CONECT CAS 3 NAT CAU NAR CONECT CAU 4 CAS FAW FAX FAV CONECT FAW 1 CAU CONECT FAX 1 CAU CONECT FAV 1 CAU CONECT NAR 2 CAS NAQ CONECT NAQ 2 CAP NAR CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAT 1 NAT END HET F3F 33 HETNAM F3F S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYL HETNAM 2 F3F ETHYNYL)FURAN-2-CARBOTHIOATE FORMUL F3F C16 H8 F3 N3 O2 S1 RESIDUE F3G 60 CONECT O22 1 C21 CONECT C21 3 O22 O23 N1 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT N1 3 C21 C2 HN1 CONECT C2 4 N1 C3 C6 H2 CONECT C3 4 C2 C5 C4 H3 CONECT C5 4 C3 H51 H52 H53 CONECT C4 4 C3 H41 H42 H43 CONECT C6 3 C2 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 4 N8 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C19 C15 H14 CONECT C19 3 C14 C31 O20 CONECT C31 4 C19 H311 H312 H313 CONECT O20 1 C19 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H17 CONECT O18 1 C16 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 O17 END HET F3G 60 HETNAM F3G 3-[2-(2-BENZYLOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-P HETNAM 2 F3G ROPIONYLAMINO]-4-OXO-PENTANOIC ACID FORMUL F3G C21 H29 N3 O7 RESIDUE F3P 43 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 F H2 CONECT C3 4 C2 C4 C10 O1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C3 H101 H102 H103 CONECT F 1 C2 CONECT O1 2 C3 PA CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB HO2B CONECT O3B 2 PB HO3B CONECT O1B 1 PB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO3B 1 O3B END HET F3P 43 HETSYN F3P 2-FLUOROLINALYL DIPHOSPHATE HETNAM F3P (1S)-1-[(1S)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROG HETNAM 2 F3P EN DIPHOSPHATE FORMUL F3P C10 H23 F1 O7 P2 RESIDUE F3S 7 CONECT FE1 3 S1 S2 S3 CONECT FE3 3 S1 S3 S4 CONECT FE4 3 S2 S3 S4 CONECT S1 2 FE1 FE3 CONECT S2 2 FE1 FE4 CONECT S3 3 FE1 FE3 FE4 CONECT S4 2 FE3 FE4 END HET F3S 7 HETNAM F3S FE3-S4 CLUSTER FORMUL F3S Fe3 S4 RESIDUE F42 89 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C10 CONECT C5 3 C4A C5A H5 CONECT C5A 3 C5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 O8M C9 CONECT O8M 2 C8 HM81 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P C1I CONECT C1I 4 O3P C2I C3I H1I1 CONECT C2I 4 C1I H2I1 H2I2 H2I3 CONECT C3I 3 C1I O3I N1H CONECT O3I 1 C3I CONECT N1H 3 C3I C1H HNH1 CONECT C1H 4 N1H C2H C3H H1H1 CONECT C2H 3 C1H O2U O2T CONECT O2U 2 C2H HXU CONECT O2T 1 C2H CONECT C3H 4 C1H C4H H3H1 H3H2 CONECT C4H 4 C3H C5H H4H1 H4H2 CONECT C5H 3 C4H O5H N1G CONECT O5H 1 C5H CONECT N1G 3 C5H C1G HNG1 CONECT C1G 4 N1G C2G C3G H1G1 CONECT C2G 3 C1G O2V O2W CONECT O2V 2 C2G HXV CONECT O2W 1 C2G CONECT C3G 4 C1G C4G H3G1 H3G2 CONECT C4G 4 C3G C5G H4G1 H4G2 CONECT C5G 3 C4G O6G O7G CONECT O6G 2 C5G HXT CONECT O7G 1 C5G CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HC7 1 C7 CONECT HM81 1 O8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT H1I1 1 C1I CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I CONECT HNH1 1 N1H CONECT H1H1 1 C1H CONECT HXU 1 O2U CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H4H1 1 C4H CONECT H4H2 1 C4H CONECT HNG1 1 N1G CONECT H1G1 1 C1G CONECT HXV 1 O2V CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H4G1 1 C4G CONECT H4G2 1 C4G CONECT HXT 1 O6G END HET F42 89 HETNAM F42 COENZYME F420 FORMUL F42 C29 H36 N5 O18 P1 RESIDUE F43 111 CONECT NI 4 NA NB NC ND CONECT NA 3 NI C1A C4A CONECT CHA 4 C1A C4D HHA1 HHA2 CONECT C1A 3 NA CHA C2A CONECT C2A 4 C1A C3A C5A C9A CONECT C3A 4 C2A C4A CAA H3A CONECT C4A 4 NA C3A CHB H4A CONECT C5A 4 C2A C6A H5A1 H5A2 CONECT C6A 3 C5A O7A N8A CONECT O7A 1 C6A CONECT N8A 3 C6A HN81 HN82 CONECT C9A 4 C2A H9A1 H9A2 H9A3 CONECT CAA 4 C3A CBA HAA1 HAA2 CONECT CBA 4 CAA CCA HBA1 HBA2 CONECT CCA 3 CBA ODA OEA CONECT ODA 2 CCA HOA CONECT OEA 1 CCA CONECT NB 3 NI C1B C4B CONECT CHB 4 C4A C1B HHB1 HHB2 CONECT C1B 4 NB CHB C2B N5B CONECT C2B 4 C1B C3B C8B C9B CONECT C3B 4 C2B C4B CAB H3B CONECT C4B 4 NB C3B CHC H4B CONECT N5B 3 C1B C6B HN5 CONECT C6B 3 N5B O7B C8B CONECT O7B 1 C6B CONECT C8B 4 C2B C6B H8B1 H8B2 CONECT C9B 4 C2B H9B1 H9B2 H9B3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CCB HBB1 HBB2 CONECT CCB 3 CBB ODB OEB CONECT ODB 2 CCB HOB CONECT OEB 1 CCB CONECT NC 3 NI C1C C4C CONECT CHC 3 C4B C1C HHC CONECT C1C 3 NC CHC C2C CONECT C2C 4 C1C C3C C5C H2C CONECT C3C 4 C2C C4C C8C H3C CONECT C4C 3 NC C3C CHD CONECT C5C 4 C2C C6C H5C1 H5C2 CONECT C6C 3 C5C O7C O8C CONECT O7C 2 C6C HO7 CONECT O8C 1 C6C CONECT C8C 4 C3C C9C H8C1 H8C2 CONECT C9C 4 C8C CAC H9C1 H9C2 CONECT CAC 3 C9C OBC OCC CONECT OBC 1 CAC CONECT OCC 2 CAC HOC CONECT ND 3 NI C1D C4D CONECT CHD 3 C4C C1D C7D CONECT C1D 3 ND CHD C2D CONECT C2D 3 C1D C3D C5D CONECT C3D 3 C2D C4D C9D CONECT C4D 3 CHA ND C3D CONECT C5D 4 C2D C6D H5D1 H5D2 CONECT C6D 4 C5D C7D H6D1 H6D2 CONECT C7D 3 CHD C6D O8D CONECT O8D 1 C7D CONECT C9D 4 C3D CAD H9D1 H9D2 CONECT CAD 3 C9D OBD OCD CONECT OBD 1 CAD CONECT OCD 2 CAD HOD CONECT HHA1 1 CHA CONECT HHA2 1 CHA CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HN81 1 N8A CONECT HN82 1 N8A CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A3 1 C9A CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HOA 1 ODA CONECT HHB1 1 CHB CONECT HHB2 1 CHB CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HN5 1 N5B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H9B3 1 C9B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HOB 1 ODB CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT HO7 1 O7C CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H9C1 1 C9C CONECT H9C2 1 C9C CONECT HOC 1 OCC CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT H9D1 1 C9D CONECT H9D2 1 C9D CONECT HOD 1 OCD END HET F43 111 HETNAM F43 FACTOR 430 FORMUL F43 C42 H49 N6 Ni1 O13 RESIDUE F50 9 CONECT C 3 O OXT CH3 CONECT OX1 2 OXT HX1 CONECT O 1 C CONECT OXT 2 C OX1 CONECT CH3 4 C HH31 HH32 HH33 CONECT HX1 1 OX1 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET F50 9 HETNAM F50 ETHANEPEROXOIC ACID FORMUL F50 C2 H4 O3 RESIDUE F6B 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F21 CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 3 C15 C19 F22 CONECT F21 1 C16 CONECT F22 1 C20 CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H19C 1 C19 END HET F6B 34 HETNAM F6B N-(2,6-DIFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL F6B C14 H12 F2 N2 O3 S1 RESIDUE F6F 32 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 F9 F10 F11 CONECT F9 1 C8 CONECT F10 1 C8 CONECT F11 1 C8 CONECT C12 3 C4 N13 O14 CONECT N13 3 C12 C15 H13 CONECT O14 1 C12 CONECT C15 4 N13 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 P18 CONECT P18 4 O17 O19 O20 O21 CONECT O19 2 P18 H19 CONECT O20 1 P18 CONECT O21 2 P18 H21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 O19 CONECT H21 1 O21 END HET F6F 32 HETSYN F6F N-(4'-TRIFLUOROMETHOXYBENZOYL)-2-AMINO-1-ETHYLPHOSPHATE HETSYN 2 F6F , F6 HETNAM F6F 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN HETNAM 2 F6F PHOSPHATE FORMUL F6F C10 H11 F3 N1 O6 P1 RESIDUE F6P 29 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET F6P 29 HETNAM F6P FRUCTOSE-6-PHOSPHATE FORMUL F6P C6 H13 O9 P1 RESIDUE F6R 29 CONECT C1 4 C2 O1 H1C1 H1C2 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 H1 CONECT O2 1 C2 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C5 HC CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P HO1 CONECT O2P 2 P HO2 CONECT O3P 1 P CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 O1 CONECT HA 1 O3 CONECT HB 1 O4 CONECT HC 1 O5 CONECT HO1 1 O1P CONECT HO2 1 O2P END HET F6R 29 HETNAM F6R FRUCTOSE -6-PHOSPHATE FORMUL F6R C6 H13 O9 P1 RESIDUE F83 40 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12A CONECT C2 4 C1 N1 C10 H2 CONECT N1 3 C2 C3 HN1 CONECT C3 4 N1 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 S1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C2 C9 H101 H102 CONECT S1 4 C6 O2 O3 N2 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N2 3 S1 C11 HN2 CONECT C11 3 N2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL1 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT CL1 1 C14 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET F83 40 HETSYN F83 3-HYDROXYMETHYL-7-(N-4-CHLOROPHENYLAMINOSULFONYL)-1,2,3 HETSYN 2 F83 ,4-TETRAHYDROISOQUINOLINE HETNAM F83 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRA HETNAM 2 F83 HYDROISOQUINOLINE-7-SULFONAMIDE FORMUL F83 C16 H17 Cl1 N2 O3 S1 RESIDUE F89 61 CONECT C1 3 O1A N2 C1A CONECT O1A 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 C3M N4 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT N4 2 C3 C4A CONECT C4A 3 N4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 C7 C1B CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C1B H10 CONECT C1B 3 C6A C10 C1A CONECT C1A 3 C1 C4A C1B CONECT C11 4 C9 N12 H111 H112 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 C CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C15 N H191 H192 CONECT C 3 C16 O N CONECT O 1 C CONECT N 3 C19 C CA CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN2 1 N2 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HA 1 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET F89 61 HETSYN F89 FOLATE ANALOG 1843U89 HETNAM F89 S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN- HETNAM 2 F89 9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID FORMUL F89 C27 H24 N4 O6 RESIDUE F9F 33 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 F9F F10 F11 CONECT F9F 1 C8 CONECT F10 1 C8 CONECT F11 1 C8 CONECT S12 4 C4 N13 O21 O22 CONECT N13 3 S12 C14 H13 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 P17 CONECT P17 4 O16 O18 O19 O20 CONECT O18 2 P17 H18 CONECT O19 1 P17 CONECT O20 2 P17 H20 CONECT O21 1 S12 CONECT O22 1 S12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 O18 CONECT H20 1 O20 END HET F9F 33 HETSYN F9F N-(4'-TRIFLUOROMETHOXYBENZENESULFONYL)-2-AMINO-1-ETHYLP HETSYN 2 F9F HOSPHATE, F9 HETNAM F9F 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DI HETNAM 2 F9F HYDROGEN PHOSPHATE FORMUL F9F C9 H11 F3 N1 O7 P1 S1 RESIDUE FA 51 CONECT C2 3 N1 NA2 N3 CONECT C4 3 C4A N3 O4 CONECT C4A 3 C4 C8A N5 CONECT C6 3 C7 C9 N5 CONECT C7 3 C6 N8 H7 CONECT C8A 3 C4A N1 N8 CONECT C9 4 C6 N10 H91 H92 CONECT C14 3 C13 C15 N10 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C16 C CONECT C16 3 C11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C 3 C11 NP1 O CONECT CA1 4 CT1 CB1 NP1 HA1 CONECT CT1 3 CA1 O21 O11 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 OE2 CONECT N1 3 C2 C8A HN1 CONECT NA2 3 C2 HA21 HA22 CONECT N3 2 C2 C4 CONECT O4 1 C4 CONECT N5 2 C4A C6 CONECT N8 2 C7 C8A CONECT N10 3 C9 C14 H10 CONECT NP1 3 C CA1 HNP CONECT O 1 C CONECT O21 2 CT1 H21 CONECT O11 1 CT1 CONECT OE1 2 CD1 HOE1 CONECT OE2 1 CD1 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN1 1 N1 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT H10 1 N10 CONECT HNP 1 NP1 CONECT H21 1 O21 CONECT HOE1 1 OE1 END HET FA 51 HETNAM FA FOLIC ACID FORMUL FA C19 H19 N7 O6 RESIDUE FA1 22 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C 3 O1 O2 C1 CONECT O1 2 C H1 CONECT O30 2 C1 H30 CONECT O2 1 C CONECT C1 4 C2 C6 C O30 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H30 1 O30 END HET FA1 22 HETNAM FA1 2,3 -ANHYDRO-QUINIC ACID FORMUL FA1 C7 H10 O5 RESIDUE FA2 33 CONECT P 4 OP1 OP2 O3' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O3' 2 P C3' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H6A H6B CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' O2' H2' CONECT C4' 4 O4' C3' H4'1 H4'2 CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 O3' C2' C4' H3' CONECT O2' 2 C2' HO2' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H2 1 C2 CONECT H6A 1 N6 CONECT H6B 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO2' 1 O2' CONECT HOP3 1 OP3 END HET FA2 33 HETNAM FA2 5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXYTETRAHYDROFURAN-3-YL HETNAM 2 FA2 DIHYDROGEN PHOSPHATE FORMUL FA2 C9 H12 N5 O6 P1 RESIDUE FA3 22 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT F1 1 C5 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 3 F1 C4 C6 CONECT C6 3 C5 C1 H6 CONECT C 3 O1 O2 C1 CONECT O1 2 C H1 CONECT O30 2 C1 H30 CONECT O2 1 C CONECT C1 4 C2 C6 C O30 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H30 1 O30 END HET FA3 22 HETNAM FA3 2-ANHYDRO-3-FLUORO-QUINIC ACID FORMUL FA3 C7 H9 F1 O5 RESIDUE FA4 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C27 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 N17 O19 CONECT N17 3 C16 C18 H17 CONECT C18 4 N17 C20 C21 H18 CONECT O19 1 C16 CONECT C20 4 C18 C23 H201 H202 CONECT C21 3 C18 N22 O33 CONECT N22 3 C21 O32 H22 CONECT C23 4 C20 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 H261 H262 CONECT C27 4 C4 N28 H271 H272 CONECT N28 3 C27 C29 H28 CONECT C29 3 N28 N30 N31 CONECT N30 3 C29 H301 H302 CONECT N31 2 C29 H31 CONECT O32 2 N22 H32 CONECT O33 1 C21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 N28 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H31 1 N31 CONECT H32 1 O32 END HET FA4 75 HETSYN FA4 (2-(9-((R)-1-(HYDROXYCARBAMOYL)-5-AMINOPENTYLCARBAMOYL) HETSYN 2 FA4 NONYL)BENZYL)GUANIDINE, GUANIDINOMETHYLBENZIL D-LYSINE HETSYN 3 FA4 HYDROXAMATE HETNAM FA4 SM-25453 FORMUL FA4 C24 H42 N6 O3 RESIDUE FA5 57 CONECT C 3 O CA OP3 CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 C P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET FA5 57 HETNAM FA5 ADENOSINE-5'-[PHENYLALANINYL-PHOSPHATE] FORMUL FA5 C19 H23 N6 O8 P1 RESIDUE FA6 25 CONECT O2 1 C7 CONECT C7 3 O2 O1 C1 CONECT O1 2 C7 H1 CONECT C1 4 C7 O3 C2 C6 CONECT O3 2 C1 H3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N1 C4 CONECT N1 2 C3 O6 CONECT O6 2 N1 H6 CONECT C4 4 C3 O4 C5 H4C CONECT O4 2 C4 H4 CONECT C5 4 C4 O5 C6 H5C CONECT O5 2 C5 H5 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H1 1 O1 CONECT H3 1 O3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6 1 O6 CONECT H4C 1 C4 CONECT H4 1 O4 CONECT H5C 1 C5 CONECT H5 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET FA6 25 HETNAM FA6 3-HYDROXYIMINO QUINIC ACID FORMUL FA6 C7 H11 N1 O6 RESIDUE FA9 106 CONECT O4 1 C4 CONECT O2 1 C2 CONECT C4 3 O4 N3 C4A CONECT N3 3 C4 C2 H3 CONECT C2 3 O2 N3 N1 CONECT N1 3 C2 C10 H1 CONECT C10 4 N1 C4A N10 H10 CONECT C4A 4 C4 C10 BC3 N5 CONECT BC3 4 C4A BC1* BC2 HB' CONECT BC1* 3 BC3 BC2* BC6* CONECT BC2* 3 BC1* BC3* HBA CONECT BC3* 3 BC2* BC4* HBC CONECT BC4* 3 BC3* BC5* HBD CONECT BC5* 3 BC4* BC6* HBE CONECT BC6* 3 BC1* BC5* HBB CONECT BC2 4 BC3 BC1 1HB' 2HB' CONECT BC1 3 BC2 BO1 N5 CONECT BO1 1 BC1 CONECT N5 3 C4A BC1 C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 1H7M 2H7M 3H7M CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1H8M 2H8M 3H8M CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C10 C9A C1* CONECT C1* 4 N10 C2* 1H1* 2H1* CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* HA CONECT C3* 4 C2* O3* C4* H3* CONECT O3* 2 C3* HB CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C4* HC CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P AP CONECT AP 4 O3P AO1 AO2 AO5* CONECT AO1 2 AP HA' CONECT AO2 1 AP CONECT AO5* 2 AP AC5* CONECT AC5* 4 AO5* AC4* 1HA' 2HA' CONECT AC4* 4 AC5* AO4* AC3* HAA CONECT AO4* 2 AC4* AC1* CONECT AC3* 4 AC4* AO3* AC2* HAB CONECT AO3* 2 AC3* HAD CONECT AC2* 4 AC3* AO2* AC1* HAE CONECT AO2* 2 AC2* HAF CONECT AC1* 4 AO4* AC2* AN9 HAC CONECT AN9 3 AC1* AC8 AC4 CONECT AC8 3 AN9 AN7 HAG CONECT AN7 2 AC8 AC5 CONECT AC5 3 AN7 AC4 AC6 CONECT AC4 3 AN9 AC5 AN3 CONECT AN3 2 AC4 AC2 CONECT AC2 3 AN3 AN1 HAH CONECT AN1 2 AC2 AC6 CONECT AC6 3 AC5 AN1 AN6 CONECT AN6 3 AC6 1HAA 2HAA CONECT H3 1 N3 CONECT H1 1 N1 CONECT HB' 1 BC3 CONECT 1HB' 1 BC2 CONECT 2HB' 1 BC2 CONECT HBA 1 BC2* CONECT HBB 1 BC6* CONECT HBC 1 BC3* CONECT HBD 1 BC4* CONECT HBE 1 BC5* CONECT H6 1 C6 CONECT 1H7M 1 C7M CONECT 2H7M 1 C7M CONECT 3H7M 1 C7M CONECT 1H8M 1 C8M CONECT 2H8M 1 C8M CONECT 3H8M 1 C8M CONECT H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT H2* 1 C2* CONECT HA 1 O2* CONECT H3* 1 C3* CONECT HB 1 O3* CONECT H4* 1 C4* CONECT HC 1 O4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2P 1 O2P CONECT HA' 1 AO1 CONECT 1HA' 1 AC5* CONECT 2HA' 1 AC5* CONECT HAA 1 AC4* CONECT HAB 1 AC3* CONECT HAC 1 AC1* CONECT HAD 1 AO3* CONECT HAE 1 AC2* CONECT HAF 1 AO2* CONECT HAG 1 AC8 CONECT HAH 1 AC2 CONECT 1HAA 1 AN6 CONECT 2HAA 1 AN6 CONECT H10 1 C10 END HET FA9 106 HETNAM FA9 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETNAM 2 FA9 ETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(3R,3AS,7AR)-1 HETNAM 3 FA9 0,11-DIMETHYL-1,4,6-TRIOXO-3-PHENYL-2,3,5,6,7,7A-HEXAHY HETNAM 4 FA9 DRO-1H-BENZO[G]PYRROLO[2,1-E]PTERIDIN-8(4H)-YL]-2,3,4-T HETNAM 5 FA9 RIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE FORMUL FA9 C36 H43 N9 O16 P2 RESIDUE FAA 100 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 3 C4X C5X C7P CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 PA P CONECT C7P 4 N5 C1P H7P1 H7P2 CONECT C1P 3 C7P C2P C6P CONECT C2P 3 C1P C3P H2P CONECT C3P 3 C2P C4P H3P CONECT C4P 3 C3P O4P C5P CONECT O4P 2 C4P HOP4 CONECT C5P 3 C4P C6P H5P CONECT C6P 3 C1P C5P H6P CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H7P1 1 C7P CONECT H7P2 1 C7P CONECT H2P 1 C2P CONECT H3P 1 C3P CONECT HOP4 1 O4P CONECT H5P 1 C5P CONECT H6P 1 C6P END HET FAA 100 HETNAM FAA N5-(4-HYDROXYBENZYL)FLAVIN-ADENINE DINUCLEOTIDE FORMUL FAA C34 H39 N9 O16 P2 RESIDUE FAB 97 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 3 C4X C5X C2' CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2D H1'1 H1'2 CONECT C2D 4 C1' O2' C3D H2' CONECT O2' 2 C2D HO2' CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3' CONECT C4D 4 C3D O4' C5D H4' CONECT O4' 2 C4D HO4' CONECT C5D 4 C4D O5' H5'1 H5'2 CONECT O5' 2 C5D P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 PA P CONECT C2' 3 N5 O3' C3' CONECT O3' 1 C2' CONECT C3' 4 C2' C4' C5' H3' CONECT C4' 4 C3' H4'1 H4'2 H4'3 CONECT C5' 4 C3' H51X H52X H5'3 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2D CONECT HO2' 1 O2' CONECT H3D 1 C3D CONECT HO3' 1 O3D CONECT H4' 1 C4D CONECT HO4' 1 O4' CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT H51X 1 C5' CONECT H52X 1 C5' CONECT H5'3 1 C5' END HET FAB 97 HETNAM FAB FLAVIN-ADENINE DINUCLEOTIDE-N5-ISOBUTYL KETONE FORMUL FAB C31 H39 N9 O16 P2 RESIDUE FAC 13 CONECT C 4 O1 O2 C1 C2 CONECT O1 2 C H1 CONECT O2 2 C H2 CONECT C1 4 C F1 F2 F3 CONECT C2 4 C F4 F5 F6 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT F4 1 C2 CONECT F5 1 C2 CONECT F6 1 C2 CONECT H1 1 O1 CONECT H2 1 O2 END HET FAC 13 HETSYN FAC HEXAFLUOROACETONE HYDRATE HETNAM FAC 1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL FORMUL FAC C3 H2 F6 O2 RESIDUE FAD 86 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 2 C4X C5X CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 PA P CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P END HET FAD 86 HETNAM FAD FLAVIN-ADENINE DINUCLEOTIDE FORMUL FAD C27 H33 N9 O15 P2 RESIDUE FAE 87 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 3 C8A C5A H7A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3P 2 PA P CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 2 C4X C5X CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O3P O5' O1P O2P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H7A 1 N7A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P END HET FAE 87 HETNAM FAE FLAVIN-N7 PROTONATED-ADENINE DINUCLEOTIDE FORMUL FAE C27 H34 N9 O15 P2 1+ RESIDUE FAF 46 CONECT CX 3 OX CAX NL CONECT OX 1 CX CONECT CAX 4 CX HAX1 HAX2 HAX3 CONECT NL 3 CX CAL HL CONECT CAL 4 NL CBL C HAL CONECT CBL 4 CAL CGL HBL1 HBL2 CONECT CGL 4 CBL CDL CDM HGL CONECT CDL 4 CGL HDL1 HDL2 HDL3 CONECT CDM 4 CGL HDM1 HDM2 HDM3 CONECT C 3 CAL O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CW HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CW 3 CA OW HW CONECT OW 1 CW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HL 1 NL CONECT HAL 1 CAL CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HGL 1 CGL CONECT HDL1 1 CDL CONECT HDL2 1 CDL CONECT HDL3 1 CDL CONECT HDM1 1 CDM CONECT HDM2 1 CDM CONECT HDM3 1 CDM CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HW 1 CW END HET FAF 46 HETNAM FAF 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENY HETNAM 2 FAF L-ETHYL)-AMIDE FORMUL FAF C17 H24 N2 O3 RESIDUE FAG 76 CONECT C3A 3 C3 C4A CBA CONECT C3 4 C3A C2A H31 H32 CONECT C2A 4 C3 C1 H2A1 H2A2 CONECT C1 3 C2A O1 CBA CONECT O1 1 C1 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 HN9 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 C8A CONECT C8 3 N7 O8 H8 CONECT O8 1 C8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C8A 4 N7 C9 O7 H8A CONECT C9 4 C8A O9 C9A H9 CONECT O9 2 C9 HO9 CONECT C9A 4 C9 C9B C6A H9A CONECT C9B 3 C9A C5M CAA CONECT O7 2 C8A C6A CONECT C6A 4 C9A O7 O6A H6A CONECT O6A 2 C6A C5M CONECT C5M 3 C9B O6A C5B CONECT C5B 3 C5M C4B H5B CONECT C4B 3 C5B O4 C4A CONECT O4 2 C4B CM CONECT CM 4 O4 HM1 HM2 HM3 CONECT C4A 3 C3A C4B CAA CONECT CAA 3 C9B C4A O10 CONECT O10 2 CAA C11 CONECT C11 3 O10 O11 CBA CONECT O11 1 C11 CONECT CBA 3 C3A C1 C11 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN9 1 N9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8A 1 C8A CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H9A 1 C9A CONECT H6A 1 C6A CONECT H5B 1 C5B CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT O3P 2 P HOP3 CONECT HOP3 1 O3P END HET FAG 76 HETNAM FAG [1',2'-DIDEOXY[2-AMINO-5-([9-HYDROXY-AFLATOXINB2-8-YL]- HETNAM 2 FAG FORMYL-AMINO)-6-OXO-1,6-IHYDRO-PYRIMIDIN-4-YLAMINO]-RIB HETNAM 3 FAG OFURANOSE]-5-MONOPHOSPHATE GROUP FORMUL FAG C27 H28 N5 O15 P1 RESIDUE FAI 39 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 OP3 O3 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O3 2 P C4 CONECT C4 4 O3 C H41 H42 CONECT C 4 C4 O C3 H CONECT O 2 C C1 CONECT C3 4 C O3' C2 H3 CONECT O3' 2 C3 HO3' CONECT C2 4 C3 O2' C1 H2 CONECT O2' 2 C2 HO2' CONECT C1 4 O C2 N H1 CONECT N 3 C1 C5 C7A CONECT C5 3 N N1 H5 CONECT N1 2 C5 C3A CONECT C3A 3 N1 C6 C7A CONECT C6 3 C3A O5 N2 CONECT O5 1 C6 CONECT N2 3 C6 HN21 HN22 CONECT C7A 3 N C3A N3 CONECT N3 3 C7A C8 HN3 CONECT C8 3 N3 O6 H8 CONECT O6 1 C8 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 C CONECT H3 1 C3 CONECT HO3' 1 O3' CONECT H2 1 C2 CONECT HO2' 1 O2' CONECT H1 1 C1 CONECT H5 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H8 1 C8 END HET FAI 39 HETNAM FAI 5-(formylamino)-1-(5-O-phosphono-beta-D-ribofuranosyl)- HETNAM 2 FAI 1H-imidazole-4-carboxamide FORMUL FAI C10 H15 N4 O9 P1 RESIDUE FAL 53 CONECT C22 4 O21 C23 H221 H222 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 N5 N14 CONECT C4 3 C3 N5 N7 CONECT C3 3 C2 C4 H3 CONECT N5 2 C6 C4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 CL29 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 CL30 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 C12 H13 CONECT C15 3 C16 C20 N14 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C22 C18 CONECT N7 3 C4 C8 H7 CONECT N14 3 C6 C15 H14 CONECT CL29 1 C9 CONECT CL30 1 C12 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 H271 H272 H273 CONECT O28 2 C23 H28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H14 1 N14 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 END HET FAL 53 HETNAM FAL (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL HETNAM 2 FAL }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FAL C21 H23 Cl2 N5 O2 RESIDUE FAM 90 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P F1 C2 H1 CONECT F1 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 HN21 HN22 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H1 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET FAM 90 HETNAM FAM ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A COMPLE HETNAM 2 FAM X FORMUL FAM C23 H38 F1 N8 O17 P3 RESIDUE FAN 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 O1 H7 CONECT N1 3 C3 C7 HN1 CONECT O1 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 END HET FAN 16 HETNAM FAN FORMANILIDE FORMUL FAN C7 H7 N1 O1 RESIDUE FAP 53 CONECT C22 3 C17 C21 H22 CONECT C1 3 N2 N6 H1L CONECT C5 3 C4 N6 N16 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 N7 CONECT C17 3 C22 C18 N16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O23 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 H7 CONECT N16 3 C5 C17 H16 CONECT C21 3 C22 C20 H21 CONECT O23 2 C20 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 F14 CONECT C8 3 N7 C9 C13 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 F15 CONECT F14 1 C9 CONECT F15 1 C13 CONECT C25 4 C24 C26 O30 H25 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C29 CONECT C28 4 N27 H281 H282 H283 CONECT C29 4 N27 H291 H292 H293 CONECT O30 2 C25 H30 CONECT H22 1 C22 CONECT H1L 1 C1 CONECT H4 1 C4 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H7 1 N7 CONECT H16 1 N16 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 O30 END HET FAP 53 HETNAM FAP (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL HETNAM 2 FAP }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FAP C21 H23 F2 N5 O2 RESIDUE FAR 41 CONECT C1 4 C2 H11 H12A H13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C5 C4 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C4 4 C3 H41 H42 H43 CONECT C10 4 C8 H101 H102 H103 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET FAR 41 HETNAM FAR FARNESYL FORMUL FAR C15 H26 RESIDUE FAS 86 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 2 C4X C5X CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3 2 PA P CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P END HET FAS 86 HETNAM FAS ARABINO-FLAVIN-ADENINE DINUCLEOTIDE FORMUL FAS C27 H33 N9 O15 P2 RESIDUE FAT 50 CONECT C1 3 OE1 OE2 C2 CONECT OE1 1 C1 CONECT OE2 2 C1 HE2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT HE2 1 OE2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET FAT 50 HETNAM FAT 1-HEXYLDECANOIC ACID FORMUL FAT C16 H32 O2 RESIDUE FB 41 CONECT O12 1 C12 CONECT C12 3 O12 C5A H12 CONECT C5A 3 C12 C5 H5A CONECT C5 3 C5A C6 C4 CONECT C6 4 C5 O6 N10 C7 CONECT O6 2 C6 HO6 CONECT N10 3 C6 C9 H10 CONECT C9 3 N10 O9 C1 CONECT O9 1 C9 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O2 H31 H32 CONECT O2 2 C3 C1 CONECT C1 4 C9 O2 N8 C1A CONECT N8 3 C1 C7 HN8 CONECT C7 3 C6 N8 O7 CONECT O7 1 C7 CONECT C1A 4 C1 O1A C2A H1A CONECT O1A 2 C1A H1O CONECT C2A 4 C1A C2B O2A C3A CONECT C2B 4 C2A HB1 HB2 HB3 CONECT O2A 2 C2A H2O CONECT C3A 4 C2A O3A HA1 HA2 CONECT O3A 2 C3A H3O CONECT H12 1 C12 CONECT H5A 1 C5A CONECT HO6 1 O6 CONECT H10 1 N10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN8 1 N8 CONECT H1A 1 C1A CONECT H1O 1 O1A CONECT HB1 1 C2B CONECT HB2 1 C2B CONECT HB3 1 C2B CONECT H2O 1 O2A CONECT HA1 1 C3A CONECT HA2 1 C3A CONECT H3O 1 O3A END HET FB 41 HETNAM FB 5A-FORMYLBICYCLOMYCIN FORMUL FB C13 H18 N2 O8 RESIDUE FBA 18 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C1 N H1 H2A CONECT N 4 C HN1 HN2 HN3 CONECT F 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET FBA 18 HETNAM FBA 4-FLUOROBENZYLAMINE FORMUL FBA C7 H9 F1 N1 1+ RESIDUE FBC 25 CONECT FL1 1 C1 CONECT C1 3 FL1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 FL2 C4 CONECT FL2 1 C5 CONECT C4 3 C5 C3 H4 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C12 CONECT C12 3 C3 C7 C11 CONECT C7 3 C12 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C CONECT C 3 C9 OC3 OC1 CONECT OC3 1 C CONECT OC1 2 C HC1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HC1 1 OC1 END HET FBC 25 HETNAM FBC 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID FORMUL FBC C13 H8 F2 O2 RESIDUE FBE 16 CONECT C 3 O C1 H CONECT O 1 C CONECT C1 4 C C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 N H41 H42 CONECT N 3 C4 HN1 HN2 CONECT H 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N CONECT HN2 1 N END HET FBE 16 HETNAM FBE 1-FORMYL-4-AMINO-2-BUTENE FORMUL FBE C5 H9 N1 O1 RESIDUE FBI 63 CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT N3 3 C12 S1 C11 CONECT C12 4 N3 H121 H122 H123 CONECT S1 4 O1S O2S N3 C13 CONECT C13 4 S1 H131 H132 H133 CONECT C8 3 C10 N1 C81 CONECT C10 3 C8 C9 C7 CONECT C9 3 C10 N2 C91 CONECT N2 2 C9 C11 CONECT C11 3 N3 N2 N1 CONECT N1 2 C8 C11 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C8 C82 C86 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT O1B 2 C1 H1B CONECT O1A 1 C1 CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C10 C6 H71 H72 CONECT C91 4 C9 C92 C93 H91 CONECT C92 4 C91 H921 H922 H923 CONECT C93 4 C91 H931 H932 H933 CONECT O5 2 C5 HO5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT HO5 1 O5 END HET FBI 63 HETSYN FBI ROSUVASTATIN HETNAM FBI 7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-M HETNAM 2 FBI ETHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC A HETNAM 3 FBI CID FORMUL FBI C22 H30 F1 N3 O6 S1 RESIDUE FBL 53 CONECT C22 4 O21 C23 H221 H222 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 N5 N14 CONECT C4 3 C3 N5 N7 CONECT C3 3 C2 C4 H3 CONECT N5 2 C6 C4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 CL29 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 CL30 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 C12 H13 CONECT C15 3 C16 C20 N14 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C22 C18 CONECT N7 3 C4 C8 H7 CONECT N14 3 C6 C15 H14 CONECT CL29 1 C9 CONECT CL30 1 C12 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 H271 H272 H273 CONECT O28 2 C23 H28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H14 1 N14 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 END HET FBL 53 HETNAM FBL (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL HETNAM 2 FBL }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FBL C21 H23 Cl2 N5 O2 RESIDUE FBP 34 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET FBP 34 HETNAM FBP FRUCTOSE-1,6-DIPHOSPHATE FORMUL FBP C6 H14 O12 P2 RESIDUE FBQ 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C10 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 C12 CONECT C6 3 N1 C5 C28 CONECT C7 3 C3 C8 F27 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C2 C9 HC01 CONECT N11 3 C4 H111 H112 CONECT C12 4 C5 S13 H121 H122 CONECT S13 2 C12 C14 CONECT C14 4 S13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 HC61 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 HC81 CONECT C19 3 C18 C20 HC91 CONECT C20 3 C15 C19 HC02 CONECT C21 4 C17 C22 O26 OS6 CONECT C22 4 C21 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT O26 2 C21 HO62 CONECT F27 1 C7 CONECT C28 4 C6 H281 H282 H283 CONECT OS6 2 C21 H6SO CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HC61 1 C16 CONECT HC81 1 C18 CONECT HC91 1 C19 CONECT HC02 1 C20 CONECT HO62 1 O26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H6SO 1 OS6 END HET FBQ 47 HETSYN FBQ 4-AMINO-5-FLUORO-2-METHYL-3-(3-TRIFLUOROACETYLBENZYLTHI HETSYN 2 FBQ OMETHYL)QUINOLINE HETNAM FBQ 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL] HETNAM 2 FBQ THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL FORMUL FBQ C20 H18 F4 N2 O2 S1 RESIDUE FBR 39 CONECT C1 4 C2 C8 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 BR7 C8 CONECT BR7 1 C6 CONECT C8 3 C1 C6 C9 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C12 HO13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C9 C14 C16 CONECT C16 4 C1 C15 H161 H162 CONECT C17 4 C1 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET FBR 39 HETNAM FBR (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H HETNAM 2 FBR -fluoren-3-one FORMUL FBR C17 H19 Br1 O2 RESIDUE FBS 17 CONECT C01 3 C02 C06 F11 CONECT C02 3 C01 C03 HC2 CONECT C03 3 C02 C04 HC3 CONECT C04 3 C03 C05 S07 CONECT C05 3 C04 C06 HC5 CONECT C06 3 C01 C05 HC6 CONECT S07 4 C04 O08 O09 NP0 CONECT O08 1 S07 CONECT O09 1 S07 CONECT NP0 3 S07 HN01 HN02 CONECT F11 1 C01 CONECT HC2 1 C02 CONECT HC3 1 C03 CONECT HC5 1 C05 CONECT HC6 1 C06 CONECT HN01 1 NP0 CONECT HN02 1 NP0 END HET FBS 17 HETNAM FBS 4-FLOUROBENZENESULFONAMIDE FORMUL FBS C6 H6 F1 N1 O2 S1 RESIDUE FBT 17 CONECT C01 3 C02 C06 HC1 CONECT C02 3 C01 C03 HC2 CONECT C03 3 C02 C04 F11 CONECT C04 3 C03 C05 S07 CONECT C05 3 C04 C06 F12 CONECT C06 3 C01 C05 HC6 CONECT S07 4 C04 O08 O09 NP0 CONECT O08 1 S07 CONECT O09 1 S07 CONECT NP0 3 S07 HN01 HN02 CONECT F11 1 C03 CONECT F12 1 C05 CONECT HC1 1 C01 CONECT HC2 1 C02 CONECT HC6 1 C06 CONECT HN01 1 NP0 CONECT HN02 1 NP0 END HET FBT 17 HETNAM FBT 2,6-DIFLUOROBENZENESULFONAMIDE FORMUL FBT C6 H5 F2 N1 O2 S1 RESIDUE FBU 17 CONECT C01 3 C02 C06 HC1 CONECT C02 3 C01 C03 F12 CONECT C03 3 C02 C04 HC3 CONECT C04 3 C03 C05 S07 CONECT C05 3 C04 C06 HC5 CONECT C06 3 C01 C05 F11 CONECT S07 4 C04 O08 O09 NP0 CONECT O08 1 S07 CONECT O09 1 S07 CONECT NP0 3 S07 HN01 HN02 CONECT F11 1 C06 CONECT F12 1 C02 CONECT HC1 1 C01 CONECT HC3 1 C03 CONECT HC5 1 C05 CONECT HN01 1 NP0 CONECT HN02 1 NP0 END HET FBU 17 HETNAM FBU 3,5-DIFLUOROBENZENESULFONAMIDE FORMUL FBU C6 H5 F2 N1 O2 S1 RESIDUE FC1 35 CONECT O6 2 C2 C11 CONECT S7 2 C3 C10 CONECT C8 3 C3 C12 H8 CONECT C9 3 C4 C12 H9 CONECT C5 3 C2 C10 H5 CONECT C1 3 C2 C3 C4 CONECT C2 3 O6 C5 C1 CONECT C3 3 S7 C8 C1 CONECT C4 3 C9 C1 H4 CONECT C10 3 S7 C5 O13 CONECT C17 4 N16 H171 H172 H173 CONECT C18 4 N16 H181 H182 H183 CONECT N16 3 C17 C18 C15 CONECT C11 4 O6 C14 H111 H112 CONECT C12 3 C8 C9 H12 CONECT O13 1 C10 CONECT C14 4 C11 C15 H141 H142 CONECT C15 4 N16 C14 H151 H152 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET FC1 35 HETNAM FC1 THIOCOUMARIN FORMUL FC1 C14 H17 N1 O2 S1 RESIDUE FC2 22 CONECT OA 2 CA CD CONECT CA 3 OA C CB CONECT C 3 CA OB OXT CONECT OB 2 C HOB CONECT CB 3 CA CG HB CONECT CG 3 CB CD HG CONECT CD 3 OA CG C1 CONECT OXT 1 C CONECT C1 3 CD C2 C6 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL2 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C2 CONECT CL2 1 C5 CONECT HOB 1 OB CONECT HB 1 CB CONECT HG 1 CG CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 END HET FC2 22 HETNAM FC2 5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID FORMUL FC2 C11 H6 Cl2 O3 RESIDUE FC3 25 CONECT OA 2 CA CD CONECT CA 3 OA C CB CONECT C 3 CA OB OXT CONECT OB 2 C HOB CONECT CB 3 CA CG HB CONECT CG 3 CB CD HG CONECT CD 3 OA CG C1 CONECT OXT 1 C CONECT C1 3 CD C2 C6 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL1 4 C2 F1 F2 F3 CONECT F1 1 CL1 CONECT F2 1 CL1 CONECT F3 1 CL1 CONECT HOB 1 OB CONECT HB 1 CB CONECT HG 1 CG CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET FC3 25 HETNAM FC3 5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID FORMUL FC3 C12 H7 F3 O3 RESIDUE FC6 13 CONECT N24 1 C24 CONECT C24 2 N24 FE2 CONECT C21 2 FE2 N25 CONECT N25 1 C21 CONECT C22 2 FE2 N22 CONECT N22 1 C22 CONECT C26 2 FE2 N21 CONECT N21 1 C26 CONECT C23 2 FE2 N23 CONECT N23 1 C23 CONECT C11 2 FE2 N11 CONECT N11 1 C11 END HET FC6 13 HETSYN FC6 FERRI(III)HEXACYANIDE HETNAM FC6 HEXACYANOFERRATE(3-) FORMUL FC6 C6 Fe1 N6 RESIDUE FCA 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET FCA 23 HETNAM FCA ALPHA-D-FUCOSE FORMUL FCA C6 H12 O5 RESIDUE FCB 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET FCB 23 HETNAM FCB BETA-D-FUCOSE FORMUL FCB C6 H12 O5 RESIDUE FCD 22 CONECT OA 2 CA CD CONECT CA 3 OA C CB CONECT C 3 CA OB OXT CONECT OB 2 C HOB CONECT CB 3 CA CG HB CONECT CG 3 CB CD HG CONECT CD 3 OA CG C1 CONECT OXT 1 C CONECT C1 3 CD C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL2 CONECT CL2 1 C6 CONECT HOB 1 OB CONECT HB 1 CB CONECT HG 1 CG CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET FCD 22 HETNAM FCD 5-(2-CHLOROPHENYL)FURAN-2-CARBOXYLIC ACID FORMUL FCD C11 H7 Cl1 O3 RESIDUE FCG 100 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HO2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H11 H12 CONECT C4B 4 C5B O4B C3B H5 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H7 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8 CONECT C2B 4 C1B O2B C3B H111 CONECT O2B 2 C2B H122 CONECT C3B 4 C4B C2B O3B H15 CONECT O3B 2 C3B H16 CONECT O3P 2 PA P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H3 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 C2' N10 H1'1 H1'2 CONECT N10 3 C1' C10 C9A CONECT C10 4 N10 N1 C4X H10 CONECT N1 3 C10 C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C4X H4 CONECT O4 2 C4 HO4 CONECT C4X 4 C10 C4 N5 C11 CONECT N5 3 C4X C5X C13 CONECT C9A 3 N10 C5X C9 CONECT C5X 3 N5 C9A C6 CONECT C9 3 C9A C8 H9 CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C11 4 C4X C12 H141 H112 CONECT C12 4 C11 C13 H121 H142 CONECT C13 4 N5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C8 3 C9 C7 C8M CONECT HO2 1 O2A CONECT H11 1 C5B CONECT H12 1 C5B CONECT H5 1 C4B CONECT H1' 1 C1B CONECT H7 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H111 1 C2B CONECT H122 1 O2B CONECT H15 1 C3B CONECT H16 1 O3B CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3 1 O4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H10 1 C10 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H141 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H142 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M END HET FCG 100 HETNAM FCG (N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FL HETNAM 2 FCG AVIN-ADENINE DINUCLEOTIDE FORMUL FCG C30 H43 N9 O16 P2 RESIDUE FCI 95 CONECT C1 3 C10 N7 O1 CONECT C2 3 C11 N9 O2 CONECT C3 3 C36 N5 O3 CONECT C4 3 C13 N1 O4 CONECT C5 3 C14 N2 O5 CONECT C6 3 C35 N6 O6 CONECT C7 3 C16 N3 O7 CONECT C8 3 C17 N4 O17 CONECT C9 3 C37 N8 O8 CONECT C10 4 C1 C18 N1 H10 CONECT C11 4 C2 C38 N2 H11 CONECT C13 4 C4 C21 N3 H13 CONECT C14 4 C5 N7 H141 H142 CONECT C16 4 C7 C24 N4 H16 CONECT C17 4 C8 N9 H171 H172 CONECT C18 4 C10 C25 H181 H182 CONECT C21 4 C13 C27 H211 H212 CONECT C24 4 C16 C29 H241 H242 CONECT C25 4 C18 C30 H251 H252 CONECT C27 4 C21 C32 H271 H272 CONECT C29 4 C24 C34 H291 H292 CONECT C30 4 C25 N5 H301 H302 CONECT C32 4 C27 N6 H321 H322 CONECT C34 4 C29 N8 H341 H342 CONECT C35 4 C6 H351 H352 H353 CONECT C36 4 C3 H361 H362 H363 CONECT C37 4 C9 H371 H372 H373 CONECT C38 4 C11 O18 H381 H382 CONECT N1 3 C4 C10 HN1 CONECT N2 3 C5 C11 HN2 CONECT N3 3 C7 C13 HN3 CONECT N4 3 C8 C16 HN4 CONECT N5 3 C3 C30 O10 CONECT N6 3 C6 C32 O11 CONECT N7 3 C1 C14 HN7 CONECT N8 3 C9 C34 O14 CONECT N9 3 C2 C17 HN9 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 2 C3 FE CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 2 C6 FE CONECT O7 1 C7 CONECT O8 2 C9 FE CONECT O10 2 FE N5 CONECT O11 2 FE N6 CONECT O14 2 FE N8 CONECT O17 1 C8 CONECT O18 2 C38 H18 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT H18 1 O18 END HET FCI 95 HETNAM FCI FERRICROCIN-IRON FORMUL FCI C28 H44 Fe1 N9 O13 RESIDUE FCL 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CL1 CZ CONECT CE2 3 CD2 CZ HE2 CONECT CL1 1 CE1 CONECT CZ 3 CE1 CE2 HZ CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET FCL 23 HETNAM FCL 3-CHLORO-L-PHENYLALANINE FORMUL FCL C9 H10 Cl1 N1 O2 RESIDUE FCN 15 CONECT C1 4 C2 O P H1 CONECT C2 4 C1 C3 O H2 CONECT C3 4 C2 H31 H32 H33 CONECT O 2 C1 C2 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET FCN 15 HETSYN FCN 1,2-EPOXYPROPYLPHOSPHONIC ACID HETNAM FCN FOSFOMYCIN FORMUL FCN C3 H7 O4 P1 RESIDUE FCO 7 CONECT FE 3 C1 C2 C3 CONECT C1 2 FE N1 CONECT N1 1 C1 CONECT C2 2 FE N2 CONECT N2 1 C2 CONECT C3 2 FE O3 CONECT O3 1 C3 END HET FCO 7 HETNAM FCO CARBONMONOXIDE-(DICYANO) IRON FORMUL FCO C3 Fe1 N2 O1 RESIDUE FCP 53 CONECT C22 3 C17 C21 H22 CONECT C1 3 N2 N6 HL CONECT C5 3 C4 N6 N16 CONECT C4 3 C5 C3 HB CONECT C3 3 C4 N2 N7 CONECT C17 3 C22 C18 N16 CONECT C18 3 C17 C19 HE CONECT C19 3 C18 C20 HF CONECT C20 3 C19 C21 O23 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 HD CONECT N16 3 C5 C17 HC CONECT C21 3 C22 C20 HA CONECT O23 2 C20 C24 CONECT C24 4 O23 C25 HA1 HB2 CONECT C11 3 C10 C12 HH CONECT C10 3 C11 C9 HI CONECT C9 3 C10 C8 F14 CONECT C8 3 N7 C9 C13 CONECT C12 3 C11 C13 HJ CONECT C13 3 C8 C12 F15 CONECT F14 1 C9 CONECT F15 1 C13 CONECT C25 4 C24 C26 O30 HG CONECT C26 4 C25 N27 HB1 HC2 CONECT N27 3 C26 C28 C29 CONECT C28 4 N27 HC1 HD2 HE3 CONECT C29 4 N27 HD1 HE2 HF3 CONECT O30 2 C25 HK CONECT H22 1 C22 CONECT HL 1 C1 CONECT HB 1 C4 CONECT HE 1 C18 CONECT HF 1 C19 CONECT HD 1 N7 CONECT HC 1 N16 CONECT HA 1 C21 CONECT HA1 1 C24 CONECT HB2 1 C24 CONECT HH 1 C11 CONECT HI 1 C10 CONECT HJ 1 C12 CONECT HG 1 C25 CONECT HB1 1 C26 CONECT HC2 1 C26 CONECT HC1 1 C28 CONECT HD2 1 C28 CONECT HE3 1 C28 CONECT HD1 1 C29 CONECT HE2 1 C29 CONECT HF3 1 C29 CONECT HK 1 O30 END HET FCP 53 HETNAM FCP (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL HETNAM 2 FCP }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FCP C21 H23 F2 N5 O2 RESIDUE FCR 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 F1 F2 F3 CONECT O4 2 C4 H4 CONECT F1 1 C7 CONECT F2 1 C7 CONECT F3 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 O4 END HET FCR 16 HETNAM FCR ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL FORMUL FCR C7 H5 F3 O1 RESIDUE FCT 65 CONECT O4 2 C1A HO4 CONECT C1A 4 O4 C2A O5A H1A CONECT C2A 4 C1A C3A F2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT F2A 1 C2A CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HOA6 CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HOB6 CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C4C HOC4 CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT HO4 1 O4 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOB6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC4 1 O4C CONECT HOC6 1 O6C END HET FCT 65 HETNAM FCT DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE FORMUL FCT C18 H31 F1 O15 RESIDUE FCX 89 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P F1 C2 H1 CONECT F1 1 C1 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H1 1 C1 CONECT HO2 1 O2 END HET FCX 89 HETNAM FCX ALPHA-FLUORO-CARBOXYMETHYLDETHIA COENZYME A COMPLEX FORMUL FCX C23 H37 F1 N7 O18 P3 RESIDUE FCY 14 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET FCY 14 HETNAM FCY FREE CYSTEINE FORMUL FCY C3 H7 N1 O2 S1 RESIDUE FD1 64 CONECT C65 3 C66 C64 C34 CONECT C66 3 C65 C61 H661 CONECT C64 3 C65 C63 H641 CONECT C63 3 C64 C62 H631 CONECT C62 3 C63 C61 H621 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 H431 H432 CONECT N54 2 C25 H541 CONECT C34 4 C65 C31 H341 H342 CONECT C31 4 C34 C35 N29 H311 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 C91 H711 CONECT C72 4 C71 C40 H721 H722 CONECT C74 4 C75 C40 H741 H742 CONECT C75 4 N81 C74 H751 H752 CONECT C40 4 C72 C74 H401 H402 CONECT C91 3 C71 O92 O93 CONECT O92 2 C91 H921 CONECT O93 1 C91 CONECT N29 3 C31 S12 H291 CONECT S12 4 N29 O32 O33 C2 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C2 3 S12 C3 C1 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C10 H41 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 H11 CONECT C5 3 C10 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C9 C7 H81 CONECT H661 1 C66 CONECT H641 1 C64 CONECT H631 1 C63 CONECT H621 1 C62 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H541 1 N54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H711 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H921 1 O92 CONECT H291 1 N29 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 END HET FD1 64 HETNAM FD1 N-ALPHA-(2-NAPHTHYLSULFONYL)-N-(3-AMIDINO-L-PHENYLALANI HETNAM 2 FD1 NYL)-D-PIPECOLINIC ACID FORMUL FD1 C26 H28 N4 O5 S1 RESIDUE FD2 67 CONECT C65 3 C66 C64 C34 CONECT C66 3 C65 C61 H661 CONECT C64 3 C65 C63 H641 CONECT C63 3 C64 C62 H631 CONECT C62 3 C63 C61 H621 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 H431 H432 CONECT N54 2 C25 H541 CONECT C34 4 C65 C31 H341 H342 CONECT C31 4 C34 C35 N29 H311 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 H711 H712 CONECT C72 4 C71 C40 H721 H722 CONECT C74 4 C75 C40 H741 H742 CONECT C75 4 N81 C74 H751 H752 CONECT C40 4 C72 C74 C48 H401 CONECT C48 3 C40 O49 O55 CONECT O49 1 C48 CONECT O55 2 C48 C99 CONECT C99 4 O55 H991 H992 H993 CONECT N29 3 C31 S12 H291 CONECT S12 4 N29 O32 O33 C2 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C2 3 S12 C3 C1 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C10 H41 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 H11 CONECT C5 3 C10 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C9 C7 H81 CONECT H661 1 C66 CONECT H641 1 C64 CONECT H631 1 C63 CONECT H621 1 C62 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H541 1 N54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H401 1 C40 CONECT H991 1 C99 CONECT H992 1 C99 CONECT H993 1 C99 CONECT H291 1 N29 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 END HET FD2 67 HETNAM FD2 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANIN HETNAM 2 FD2 YL)ISOPIPECOLINIC ACID METHYL ESTER FORMUL FD2 C27 H30 N4 O5 S1 RESIDUE FD3 60 CONECT C65 3 C66 C64 C34 CONECT C66 3 C65 C61 H661 CONECT C64 3 C65 C63 H641 CONECT C63 3 C64 C62 H631 CONECT C62 3 C63 C61 H621 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 H431 H432 CONECT N54 2 C25 H541 CONECT C34 4 C65 C31 H341 H342 CONECT C31 4 C34 C35 N29 H311 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 H711 H712 CONECT C72 4 C71 N40 H721 H722 CONECT C74 4 C75 N40 H741 H742 CONECT C75 4 N81 C74 H751 H752 CONECT N40 3 C72 C74 H401 CONECT N29 3 C31 S12 H291 CONECT S12 4 N29 O32 O33 C2 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C2 3 S12 C3 C1 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C10 H41 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 H11 CONECT C5 3 C10 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C9 C7 H81 CONECT H661 1 C66 CONECT H641 1 C64 CONECT H631 1 C63 CONECT H621 1 C62 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H541 1 N54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H401 1 N40 CONECT H291 1 N29 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 END HET FD3 60 HETNAM FD3 N-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L-PHENYLALANINE HETNAM 2 FD3 PIPERAZIDE FORMUL FD3 C24 H27 N5 O3 S1 RESIDUE FD4 65 CONECT C65 3 C66 C64 C34 CONECT C66 3 C65 C61 H661 CONECT C64 3 C65 C63 H641 CONECT C63 3 C64 C62 H631 CONECT C62 3 C63 C61 H621 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 H431 H432 CONECT N54 2 C25 H541 CONECT C34 4 C65 C31 H341 H342 CONECT C31 4 C34 C35 N29 H311 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 H711 H712 CONECT C72 4 C71 N40 H721 H722 CONECT C74 4 C75 N40 H741 H742 CONECT C75 4 N81 C74 H751 H752 CONECT N40 3 C72 C74 C48 CONECT N29 3 C31 S12 H291 CONECT S12 4 N29 O32 O33 C2 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C2 3 S12 C3 C1 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C10 H41 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 H11 CONECT C5 3 C10 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C9 C7 H81 CONECT C48 3 N40 O49 C55 CONECT O49 1 C48 CONECT C55 4 C48 H551 H552 H553 CONECT H661 1 C66 CONECT H641 1 C64 CONECT H631 1 C63 CONECT H621 1 C62 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H541 1 N54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H291 1 N29 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 END HET FD4 65 HETNAM FD4 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANIN HETNAM 2 FD4 YL)-4-ACETYL-PIPERAZINE FORMUL FD4 C26 H29 N5 O4 S1 RESIDUE FDA 88 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 3 C4X C5X HN5 CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 PA P CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P END HET FDA 88 HETNAM FDA DIHYDROFLAVINE-ADENINE DINUCLEOTIDE FORMUL FDA C27 H35 N9 O15 P2 RESIDUE FDC 50 CONECT O1 3 FE1 C1 HO1 CONECT O2 3 FE1 C5 HO2 CONECT O3 4 FE1 FE2 C9 HO3 CONECT O4 4 FE1 C3 FE2 HO4 CONECT O5 3 FE1 C6 HO5 CONECT O6 1 C5 CONECT O7 1 C1 CONECT O8 1 C6 CONECT C1 4 O1 O7 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O4 C2 C4 C6 CONECT C4 4 C3 C7 H41 H42 CONECT C5 4 O2 O6 C8 H5 CONECT C6 4 O5 O8 C3 H6 CONECT C7 4 C4 O10 O12 H7 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 O3 C8 C10 C11 CONECT O9 3 FE2 C12 HO9 CONECT O10 3 FE2 C7 H10O CONECT O11 3 FE2 C11 H11O CONECT O12 1 C7 CONECT C10 4 C9 C12 H101 H102 CONECT C11 4 C9 O11 O13 H11 CONECT C12 4 O9 C10 O14 H12 CONECT O13 1 C11 CONECT O14 1 C12 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 CONECT H10O 1 O10 CONECT H11O 1 O11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET FDC 50 HETSYN FDC DINUCLEAR FERRIC CITRATE HETNAM FDC IRON(III) DICITRATE FORMUL FDC C12 H22 Fe2 O14 RESIDUE FDD 73 CONECT O2D 1 CGD CONECT CGD 3 O2D O1D CBD CONECT O1D 2 CGD H1D CONECT CBD 4 CGD CAD HBD1 HBD2 CONECT CAD 4 CBD C3D HAD1 HAD2 CONECT C3D 3 CAD C2D C4D CONECT C2D 3 C3D CMD C1D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C4D 3 C3D CHA ND CONECT CHA 3 C4D C1A HHA CONECT ND 3 C4D C1D FE CONECT C1D 3 C2D ND CHD CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C NC CONECT C3C 3 C4C CMF C2C CONECT CMF 4 C3C HMF1 HMF2 HMF3 CONECT C2C 3 C3C CMC C1C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT FE 4 ND NA NC NB CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT NC 3 C4C FE C1C CONECT C1C 3 C2C NC CHC CONECT CHC 3 C1C C4B HHC CONECT C4B 3 CHC C3B NB CONECT C3B 3 C4B CME C2B CONECT CME 4 C3B HME1 HME2 HME3 CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT NB 3 FE C4B C1B CONECT C1B 3 C2B NB CHB CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C3A 3 C4A CMA C2A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C2A 3 C1A C3A CAA CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT H1D 1 O1D CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HMF1 1 CMF CONECT HMF2 1 CMF CONECT HMF3 1 CMF CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HHC 1 CHC CONECT HME1 1 CME CONECT HME2 1 CME CONECT HME3 1 CME CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HHB 1 CHB CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A END HET FDD 73 HETNAM FDD FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX FORMUL FDD C32 H32 Fe1 N4 O4 5+ RESIDUE FDE 67 CONECT CHA 3 C1A C4D HHA CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT C3A 3 C2A CMA C4A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C4A 3 C3A NA CHB CONECT NA 3 C1A C4A FE CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B CME C4B CONECT CME 4 C3B HME1 HME2 HME3 CONECT C4B 3 C3B NB CHC CONECT NB 3 C1B C4B FE CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C CMF C4C CONECT CMF 4 C3C HMF1 HMF2 HMF3 CONECT C4C 3 C3C NC CHD CONECT NC 3 C1C C4C FE CONECT CHD 3 C4C C1D HHD CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C2D CAD C4D CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT C4D 3 CHA C3D ND CONECT ND 3 C1D C4D FE CONECT FE 4 NA NB NC ND CONECT HHA 1 CHA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HHB 1 CHB CONECT H2B 1 C2B CONECT HME1 1 CME CONECT HME2 1 CME CONECT HME3 1 CME CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT HMF1 1 CMF CONECT HMF2 1 CMF CONECT HMF3 1 CMF CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D END HET FDE 67 HETNAM FDE FE(III) DEUTEROPORPHYRIN IX FORMUL FDE C30 H28 Fe1 N4 O4 RESIDUE FDI 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N32 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C10 3 C5 O11 O12 CONECT O11 2 C10 H11 CONECT O12 1 C10 CONECT N13 3 C3 C14 H13 CONECT C14 3 N13 C15 O16 CONECT C15 4 C14 C17 C24 H15 CONECT O16 1 C14 CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C24 4 C15 C26 H241 H242 CONECT C26 4 C24 H261 H262 H263 CONECT N32 3 C2 C33 H32 CONECT C33 3 N32 C34 O38 CONECT C34 4 C33 H341 H342 H343 CONECT O38 1 C33 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 O11 CONECT H13 1 N13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H32 1 N32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET FDI 41 HETNAM FDI 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC A HETNAM 2 FDI CID FORMUL FDI C15 H20 N2 O4 RESIDUE FDM 35 CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 HC61 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN31 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 HC71 HC72 HC73 CONECT O4' 2 C1' C4' CONECT F 1 C3' CONECT C1' 4 N1 O4' C2' H1'1 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 F C2' C4' H3'1 CONECT C4' 4 O4' C3' C5' H4'1 CONECT O5' 2 C5' P1 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT P1 4 O5' OP2 OP1 OP3 CONECT OP2 2 P1 HP31 CONECT OP1 1 P1 CONECT OP3 2 P1 HP21 CONECT HC61 1 C6 CONECT HN31 1 N3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HP31 1 OP2 CONECT HP21 1 OP3 END HET FDM 35 HETSYN FDM PHOSPHORIC ACID MONO-[3-FLUORO-5-(5-METHYL-2,4-DIOXO-3, HETSYN 2 FDM 4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYRO-FURAN-2-YLMETHYL HETSYN 3 FDM ] ESTER HETNAM FDM 3'-FLUORO-3'-DEOXYTHYMIDINE MONOPHOSPHATE FORMUL FDM C10 H14 F1 N2 O7 P1 RESIDUE FDN 35 CONECT F13 1 C13 CONECT C13 3 F13 C12 C8 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 F11 C10 CONECT F11 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 C5 CONECT C5 4 C8 C7 O4 C6 CONECT C7 4 C5 H71 H72 H73 CONECT O4 2 C5 C3 CONECT C3 3 O4 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C6 N1 CONECT C6 3 C5 N2 O6 CONECT O6 1 C6 CONECT N1 3 N2 C21 HN1 CONECT C21 3 N1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN1 1 N1 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET FDN 35 HETSYN FDN 5-(2,4-DIFLUORO-PHENYL)-5-METHYL-3-PHENYLAMINO-OXAZOLID HETSYN 2 FDN INE-2,4-DIONE HETNAM FDN (5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZ HETNAM 2 FDN OLIDINE-2,4-DIONE FORMUL FDN C16 H12 F2 N2 O3 RESIDUE FDP 34 CONECT P1 4 O1P O2P O3P O2 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 P1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET FDP 34 HETNAM FDP FRUCTOSE-2,6-DIPHOSPHATE FORMUL FDP C6 H14 O12 P2 RESIDUE FDQ 32 CONECT P1 4 O1P O2P O3P C21 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT C21 4 P1 C2 H211 H212 CONECT C2 4 C21 C3 O5 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H211 1 C21 CONECT H212 1 C21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET FDQ 32 HETNAM FDQ D-GLUCO-2,5-ANHYDRO-1-DEOXY-1-PHOSPHONOHEXITOL-6-PHOSPH HETNAM 2 FDQ ATE FORMUL FDQ C6 H14 O10 P2 RESIDUE FDS 39 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C7 CONECT O3 2 C6 HO3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C14 H10 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 O4 O5 CONECT O4 1 C20 CONECT O5 2 C20 HO5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO5 1 O5 END HET FDS 39 HETNAM FDS FLUORESCIN FORMUL FDS C20 H14 O5 RESIDUE FDT 28 CONECT C1 3 C2 N8 H1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 O7 H3 CONECT C5 4 C2 S6 C10 H5 CONECT S6 2 C5 C11 CONECT O7 1 C3 CONECT N8 3 C1 C9 HN8 CONECT C9 3 N8 C11 C12 CONECT C10 3 C5 C14 N16 CONECT C11 3 S6 C9 H11 CONECT C12 3 C9 O13 O15 CONECT O13 2 C12 H13 CONECT C14 3 C10 N18 H14 CONECT O15 1 C12 CONECT N16 2 C10 N17 CONECT N17 2 N16 N18 CONECT N18 3 C14 N17 C19 CONECT C19 4 N18 H191 H192 H193 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H13 1 O13 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET FDT 28 HETSYN FDT 7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO-[1 HETSYN 2 FDT ,4]THIAZEPINE-3-CARBOXYLIC ACID, BRL42715, C6-(N1-METHY HETSYN 3 FDT L-1,2,3-TRIAZOLYLMETHYLENE)PENEM HETNAM FDT (7R)-6-FORMYL-7-(1-METHYL-1H-1,2,3-TRIAZOL-4-YL)-4,7-DI HETNAM 2 FDT HYDRO-1,4-THIAZEPINE-3-CARBOXYLIC ACID FORMUL FDT C10 H10 N4 O3 S1 RESIDUE FE 1 END HET FE 1 HETNAM FE FE (III) ION FORMUL FE Fe1 3+ RESIDUE FE1 59 CONECT OAZ 1 CAU CONECT CAU 3 OAZ NAV CAT CONECT NAV 3 CAU CAW CBA CONECT CAW 4 NAV CAX HAW1 HAW2 CONECT CAX 4 CAW CBC HAX1 HAX2 CONECT CBA 4 NAV CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 CAX CBB CBD HBC CONECT CBD 3 CBC OBG OBE CONECT OBG 1 CBD CONECT OBE 2 CBD CBF CONECT CBF 4 OBE HBF1 HBF2 HBF3 CONECT CAT 3 CAU CAS CAL CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAJ HAR CONECT CAJ 3 CAR CAK N10 CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAT CAK HAL CONECT N10 3 CAJ CAB C9 CONECT CAB 4 N10 HAB1 HAB2 HAB3 CONECT C9 4 N10 C6 H91 H92 CONECT C6 3 C9 N5 C7 CONECT N5 2 C6 C4A CONECT C4A 3 N5 C8A C4 CONECT C8A 3 C4A N8 N1 CONECT N8 2 C8A C7 CONECT C7 3 C6 N8 H7 CONECT C4 3 C4A N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 2 C8A C2 CONECT N2 3 C2 HN21 HN22 CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC 1 CBC CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBF3 1 CBF CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET FE1 59 HETSYN FE1 903R HETNAM FE1 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL) HETNAM 2 FE1 AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE FORMUL FE1 C22 H26 N8 O3 RESIDUE FE2 1 END HET FE2 1 HETNAM FE2 FE (II) ION FORMUL FE2 Fe1 2+ RESIDUE FEA 6 CONECT FE1 1 O CONECT FE2 2 O NA CONECT O 2 FE1 FE2 CONECT NA 2 FE2 NB CONECT NB 2 NA NC CONECT NC 1 NB END HET FEA 6 HETNAM FEA MONOAZIDO-MU-OXO-DIIRON FORMUL FEA Fe2 N3 O1 RESIDUE FEC 85 CONECT O1A 2 CGA H1A CONECT CGA 3 O1A O2A CBA CONECT O2A 1 CGA CONECT CBA 4 CGA CAA HBA1 HBA2 CONECT CAA 4 CBA C3A HAA1 HAA2 CONECT C3A 3 CAA C2A C4A CONECT C2A 3 C3A C1A CMA CONECT C1A 3 C2A CHA NA CONECT CHA 3 C1A C4D HHA CONECT C4D 3 CHA ND C3D CONECT ND 3 C4D C1D FE CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C NC CONECT C3C 3 C4C C2C CMC CONECT C2C 3 C3C C1C CAC CONECT C1C 3 C2C CHC NC CONECT CHC 3 C1C C4B HHC CONECT C4B 3 CHC C3B NB CONECT C3B 3 C4B C2B CAB CONECT C2B 3 C3B C1B CMB CONECT C1B 3 C2B NB CHB CONECT NB 3 C4B C1B FE CONECT FE 4 ND NB NA NC CONECT NA 3 C1A FE C4A CONECT C4A 3 C3A NA CHB CONECT CHB 3 C1B C4A HHB CONECT NC 3 C4C C1C FE CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB H2B CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC H2C CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT H1A 1 O1A CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HHC 1 CHC CONECT HHB 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H2B 1 O2B CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H2C 1 O2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA END HET FEC 85 HETSYN FEC FE-COPROPORPHYRIN III HETNAM FEC 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACI HETNAM 2 FEC D FERROUS COMPLEX FORMUL FEC C36 H36 Fe1 N4 O8 2+ RESIDUE FEL 10 CONECT FE 3 O1 O2 O3 CONECT O1 3 FE HO11 HO12 CONECT O2 3 FE HO21 HO22 CONECT O3 3 FE HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET FEL 10 HETNAM FEL HYDRATED FE FORMUL FEL Fe1 H6 O3 3+ RESIDUE FEM 37 CONECT C1 4 FE C2 C5 C11 CONECT C2 4 FE C1 C3 H2 CONECT C3 4 FE C2 C4 H3 CONECT C4 4 FE C3 C5 H4 CONECT C5 4 FE C1 C4 H5 CONECT C6 4 FE C7 C10 H6 CONECT C7 4 FE C6 C8 H7 CONECT C8 4 FE C7 C9 H8 CONECT C9 4 FE C8 C10 H9 CONECT C10 4 FE C6 C9 H10 CONECT C11 4 C1 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 C17 CONECT C14 3 N13 C15 O18 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 N13 C16 O19 CONECT O18 1 C14 CONECT O19 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET FEM 37 HETNAM FEM N-(2-FERROCENYLETHYL)MALEIMIDE FORMUL FEM C16 H17 Fe1 N1 O2 RESIDUE FEN 62 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O N CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C1' 3 C2' C6' N CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O 1 C15 CONECT N 3 C15 C1' HN CONECT O4' 2 C4' HO4' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN 1 N CONECT HO4' 1 O4' END HET FEN 62 HETNAM FEN N-(4-HYDROXYPHENYL)ALL-TRANS RETINAMIDE FORMUL FEN C26 H33 N1 O2 RESIDUE FEO 3 CONECT FE1 1 O CONECT FE2 1 O CONECT O 2 FE1 FE2 END HET FEO 3 HETNAM FEO MU-OXO-DIIRON FORMUL FEO Fe2 O1 RESIDUE FEP 50 CONECT C1 4 C2 C6 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C13 HC41 HC42 CONECT C5 4 C9 F1 F2 P1 CONECT C6 3 C1 C7 C11 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C5 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C16 F3 F4 P2 CONECT C13 3 C4 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT F1 1 C5 CONECT F2 1 C5 CONECT P1 4 C5 OP1 OP2 OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HO2 CONECT OP3 2 P1 HO3 CONECT F3 1 C12 CONECT F4 1 C12 CONECT P2 4 C12 OP4 OP5 OP6 CONECT OP4 1 P2 CONECT OP5 2 P2 HO5 CONECT OP6 2 P2 HO6 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO2 1 OP2 CONECT HO3 1 OP3 CONECT HO5 1 OP5 CONECT HO6 1 OP6 END HET FEP 50 HETNAM FEP [(4-{4-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-BUTYL}-PH HETNAM 2 FEP ENYL)-DIFLUORO-METHYL]-PHOSPHONIC ACID FORMUL FEP C18 H20 F4 O6 P2 RESIDUE FER 24 CONECT C4 3 C5 C3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 O3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C7 CONECT C10 4 O3 H101 H102 H103 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O1 O2 CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT O4 2 C4 HO4 CONECT O3 2 C3 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET FER 24 HETSYN FER FERULIC ACID HETNAM FER 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID FORMUL FER C10 H10 O4 RESIDUE FES 4 CONECT FE1 2 S1 S2 CONECT FE2 2 S1 S2 CONECT S1 2 FE1 FE2 CONECT S2 2 FE1 FE2 END HET FES 4 HETNAM FES FE2/S2 (INORGANIC) CLUSTER FORMUL FES Fe2 S2 RESIDUE FEX 75 CONECT C26 4 O2 H261 H262 H263 CONECT O2 2 C26 C25 CONECT C25 3 O2 O3 C24 CONECT O3 1 C25 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C21 H231 H232 CONECT C21 3 C23 C20 C22 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C22 N2 CONECT C22 3 C21 C17 H22 CONECT N2 3 C17 C15 C16 CONECT C15 4 N2 C12 H151 H152 CONECT C12 3 C15 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C14 C10 C6 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C6 3 C9 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1 H8 CONECT C1 3 C8 C4 N1 CONECT C4 3 C1 C5 H4 CONECT C5 3 C6 C4 H5 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H21 H22A H23 CONECT C3 4 N1 H31A H32A H33 CONECT C16 3 N2 O1 C27 CONECT O1 1 C16 CONECT C27 4 C16 C28 C32 HC1 CONECT C28 4 C27 C29 H28 HC6 CONECT C29 4 C28 C30 H29 HC5 CONECT C30 4 C29 C31 H30 HC4 CONECT C31 4 C30 C32 H31 HC3 CONECT C32 4 C27 C31 H32 HC2 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HC1 1 C27 CONECT HC2 1 C32 CONECT HC3 1 C31 CONECT HC4 1 C30 CONECT HC5 1 C29 CONECT HC6 1 C28 END HET FEX 75 HETSYN FEX FEXARAMINE HETNAM FEX METHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BI HETNAM 2 FEX PHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE FORMUL FEX C32 H38 N2 O3 RESIDUE FF3 17 CONECT N4 3 C1 HN41 HN42 CONECT C1 3 N4 S1 N1 CONECT S1 2 C1 C2 CONECT N1 2 C1 N2 CONECT N2 2 N1 C2 CONECT C2 3 S1 N2 C3 CONECT C3 4 C2 F1 F2 S2 CONECT F1 1 C3 CONECT F2 1 C3 CONECT S2 4 C3 O1 O2 N3 CONECT O1 1 S2 CONECT O2 1 S2 CONECT N3 3 S2 HN31 HN32 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET FF3 17 HETNAM FF3 1-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1,1-DIFLUOROMETHANESU HETNAM 2 FF3 LFONAMIDE FORMUL FF3 C3 H4 F2 N4 O2 S2 RESIDUE FFA 49 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C1 C5 C7 C19 CONECT C7 4 C6 C8 C11 H7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 H101 H102 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C12 C14 C17 C18 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C6 H191 H192 H193 CONECT O3 1 C3 CONECT O17 2 C17 HO17 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HO17 1 O17 END HET FFA 49 HETSYN FFA EPI-TESTOSTERONE HETNAM FFA (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN HETNAM 2 FFA -3-ONE FORMUL FFA C19 H28 O2 RESIDUE FFB 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F21 CONECT C17 3 C16 C18 F22 CONECT C18 3 C17 C19 F23 CONECT C19 3 C18 C20 F24 CONECT C20 3 C15 C19 F25 CONECT F21 1 C16 CONECT F22 1 C17 CONECT F23 1 C18 CONECT F24 1 C19 CONECT F25 1 C20 CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 END HET FFB 34 HETNAM FFB N-(2,3,4,5,6-PENTAFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL FFB C14 H9 F5 N2 O3 S1 RESIDUE FFC 43 CONECT C1A 4 C2A O5A H1A1 H1A2 CONECT C2A 4 C1A C3A F2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT F2A 1 C2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO3A 1 O3A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO4B 1 O4B CONECT HO6B 1 O6B END HET FFC 43 HETNAM FFC 2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE FORMUL FFC C12 H21 F1 O9 RESIDUE FFD 33 CONECT O3P 2 P HOP3 CONECT C 3 C1 C6 H CONECT C1 3 C F C3 CONECT F 1 C1 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C C5 C1' CONECT C1' 4 C6 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3T CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O3P O5' O2P O1P CONECT O2P 2 P HOP2 CONECT O1P 1 P CONECT HOP3 1 O3P CONECT H 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P END HET FFD 33 HETNAM FFD (1R)-1,4-anhydro-2-deoxy-1-(3-fluorophenyl)-5-O-phospho HETNAM 2 FFD no-D-erythro-pentitol FORMUL FFD C11 H14 F1 O6 P1 RESIDUE FFF 52 CONECT PA 4 O1A O2A O5A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5A 2 PA C1 CONECT PB 4 O1B O2B O3A O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PA PB CONECT O3B 2 PB HOB3 CONECT C1 4 O5A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C14 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C13 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 4 C11 H121 H122 H123 CONECT C15 4 C11 H151 H152 H153 CONECT C13 4 C7 H131 H132 H133 CONECT C14 4 C3 F1 F2 F3 CONECT F1 1 C14 CONECT F2 1 C14 CONECT F3 1 C14 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET FFF 52 HETNAM FFF TRIFLUOROFURNESYL DIPHOSPHATE FORMUL FFF C15 H25 F3 O7 P2 RESIDUE FFO 55 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C5A CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT C5A 3 N5 O5B H5A CONECT O5B 1 C5A CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT H5A 1 C5A END HET FFO 55 HETNAM FFO 5-FORMYL-6-HYDROFOLIC ACID FORMUL FFO C20 H21 N7 O7 RESIDUE FFP 13 CONECT F1 1 C6 CONECT C6 3 F1 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 F2 C1 CONECT F2 1 C2 CONECT C1 3 C6 C2 O CONECT O 2 C1 HO CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO 1 O END HET FFP 13 HETNAM FFP 2,6-DIFLUOROPHENOL FORMUL FFP C6 H4 F2 O1 RESIDUE FG1 53 CONECT O30 2 C27 H30 CONECT C27 3 O30 O28 C26 CONECT O28 1 C27 CONECT C26 3 C27 O29 N25 CONECT O29 1 C26 CONECT N25 3 C26 C22 H25 CONECT C22 3 N25 C23 C21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C24 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C22 C20 H21 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 N16 H171 H172 CONECT N16 3 C17 C12 H16 CONECT C12 3 N16 O13 C11 CONECT O13 1 C12 CONECT C11 4 C12 N10 C14 H11 CONECT N10 3 C11 C8 H10 CONECT C8 3 N10 O9 C7 CONECT O9 1 C8 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 N5 H61 H62 CONECT N5 3 C6 C3 HN5 CONECT C3 3 N5 O4 C2 CONECT O4 1 C3 CONECT C2 4 C3 BR1 H21A H22 CONECT BR1 1 C2 CONECT C14 4 C11 O15 H141 H142 CONECT O15 2 C14 H15 CONECT H30 1 O30 CONECT H25 1 N25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 N16 CONECT H11 1 C11 CONECT H10 1 N10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN5 1 N5 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 END HET FG1 53 HETNAM FG1 N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-H HETNAM 2 FG1 YDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID FORMUL FG1 C18 H23 Br1 N4 O7 RESIDUE FGL 13 CONECT N 3 CA H2 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OG1 2 CB HG1 CONECT OG2 1 CB CONECT CB 3 CA OG1 OG2 CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HG1 1 OG1 END HET FGL 13 HETNAM FGL 2-AMINOPROPANEDIOIC ACID FORMUL FGL C3 H5 N1 O4 RESIDUE FGP 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 OG2 HB CONECT OG1 2 CB HOG CONECT OG2 2 CB P CONECT C 3 CA O O2 CONECT O 1 C CONECT P 4 OG2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT O2 2 C HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOG 1 OG1 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HO2 1 O2 END HET FGP 20 HETNAM FGP 2-AMINO-3-HYDROXY-3-PHOSPHONOOXY-PROPIONIC ACID FORMUL FGP C3 H8 N1 O7 P1 RESIDUE FGR 35 CONECT C1 4 O6 C2 C5 H1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 O8 C3 H2 CONECT O8 2 C2 HO8 CONECT C3 4 C2 O4 N19 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C10 H5 CONECT C10 4 C5 O12 H101 H102 CONECT O12 2 C10 P15 CONECT N19 3 C3 C21 HN19 CONECT C21 3 N19 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 N24 H231 H232 CONECT N24 3 C23 C19 HN24 CONECT P15 4 O12 O16 O17 O18 CONECT O16 2 P15 HO16 CONECT O17 1 P15 CONECT O18 2 P15 HO18 CONECT C19 3 N24 O20 H19 CONECT O20 1 C19 CONECT H1 1 C1 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN24 1 N24 CONECT HO16 1 O16 CONECT HO18 1 O18 CONECT H19 1 C19 END HET FGR 35 HETNAM FGR N-(N-FORMYLGLYCYL)-5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAM HETNAM 2 FGR INE FORMUL FGR C8 H15 N2 O9 P1 RESIDUE FHB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 F3 C4 CONECT F3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET FHB 16 HETNAM FHB 3-FLUORO-4-HYDROXYBENZOIC ACID FORMUL FHB C7 H5 F1 O3 RESIDUE FHC 19 CONECT C1 3 C7 C6 C2 CONECT C7 3 C1 C8 HC7 CONECT C8 3 C7 C9 F1 CONECT C9 3 C8 O3 O2 CONECT O3 1 C9 CONECT O2 1 C9 CONECT F1 1 C8 CONECT C6 3 C1 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C5 O1 C3 CONECT O1 2 C4 HO1 CONECT C3 3 C4 C2 HC3 CONECT C2 3 C1 C3 HC2 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HO1 1 O1 CONECT HC3 1 C3 CONECT HC2 1 C2 END HET FHC 19 HETSYN FHC (E)-2-FLUORO-P-HYDROXYCINNAMATE HETNAM FHC 2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE FORMUL FHC C9 H6 F1 O3 1- RESIDUE FHI 26 CONECT FAT 1 CAN CONECT CAN 3 FAT CAM CAO CONECT CAM 3 CAN CAF HAM CONECT CAF 3 CAM FAE CAG CONECT FAE 1 CAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAO HAH CONECT CAO 3 CAN CAH CAP CONECT CAP 3 CAO CAI CAQ CONECT CAI 3 CAP CAJ HAI CONECT CAJ 3 CAI CAC CAK CONECT CAC 3 CAJ OAD OAB CONECT OAD 2 CAC HAD CONECT OAB 1 CAC CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ IAS CAK CONECT IAS 1 CAR CONECT CAK 3 CAJ CAR OAL CONECT OAL 2 CAK HAL CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAD 1 OAD CONECT HAQ 1 CAQ CONECT HAL 1 OAL END HET FHI 26 HETSYN FHI IODODIFLUNISAL HETNAM FHI 2',4'-DIFLUORO-4-HYDROXY-5-IODO-1,1'-BIPHENYL-3-CARBOXY HETNAM 2 FHI LIC ACID FORMUL FHI C13 H7 F2 I1 O3 RESIDUE FHL 38 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 NZ CONECT C5 4 C4 O3 H5C1 H5C2 CONECT O3 2 C5 H3 CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 O2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3 1 O3 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET FHL 38 HETSYN FHL 2-AMINO-6-(3-CARBOXY-1-HYDROXYMETHYL-PROPYLIDENEAMINO)- HETSYN 2 FHL HEXANOIC ACID HETNAM FHL (E)-N~6~-[3-CARBOXY-1-(HYDROXYMETHYL)PROPYLIDENE]-L-LYS HETNAM 2 FHL INE FORMUL FHL C11 H20 N2 O5 RESIDUE FHM 42 CONECT C17 3 C18 C16 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 F19 C20 CONECT F19 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 O14 CONECT O14 2 C16 C13 CONECT C13 4 O14 C11 H131 H132 CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N9 3 C10 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N8 C4 CONECT N8 3 C3 O2 O1 CONECT O2 1 N8 CONECT O1 1 N8 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 F2 F3 F1 CONECT F2 1 C7 CONECT F3 1 C7 CONECT F1 1 C7 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 END HET FHM 42 HETNAM FHM S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-( HETNAM 2 FHM TRIFLUOROMETHYL)PHENYL]PROPANAMIDE FORMUL FHM C17 H14 F4 N2 O5 RESIDUE FHP 47 CONECT C1 4 C2 O1 PA H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C15 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C14 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT C15 4 C3 H151 H152 H153 CONECT O1 2 C1 HO1 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA HOA3 CONECT PA 4 C1 O1A O2A O3A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO1 1 O1 CONECT HOA2 1 O2A CONECT HOA3 1 O3A END HET FHP 47 HETSYN FHP FARNESYL HYDROXYPHOSPHONATE HETNAM FHP 1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENE PHOSPHON HETNAM 2 FHP IC ACID FORMUL FHP C15 H27 O4 P1 RESIDUE FHU 37 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 4 C4 C6 C1' F5 CONECT C6 4 N1 C5 O6 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 C5 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT F5 1 C5 CONECT O6 2 C6 HO6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO6 1 O6 END HET FHU 37 HETNAM FHU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE-5'-MONOPHOSPHA HETNAM 2 FHU TE FORMUL FHU C9 H14 F1 N2 O10 P1 RESIDUE FID 30 CONECT C2I 3 N4 N1I O3I CONECT N4 3 C2I C5 H4 CONECT C5 3 N4 C7I O6I CONECT C7I 4 C5 C12 C8I N1I CONECT C12 3 C7I C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F17 C15 CONECT F17 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 O10 CONECT O10 2 C11 C9 CONECT C9 4 O10 C19 C8I H9 CONECT C19 3 C9 N21 O20 CONECT N21 3 C19 H211 H212 CONECT O20 1 C19 CONECT C8I 4 C7I C9 H8I1 H8I2 CONECT N1I 3 C2I C7I H1I CONECT O6I 1 C5 CONECT O3I 1 C2I CONECT H4 1 N4 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H8I1 1 C8I CONECT H8I2 1 C8I CONECT H1I 1 N1I END HET FID 30 HETSYN FID FIDARESTAT HETNAM FID (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA HETNAM 2 FID ZOLIDINE]-2',5'-DIONE FORMUL FID C12 H10 F1 N3 O4 RESIDUE FIH 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 S11 C14 CONECT C8 3 C7 C9 N17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 S11 CONECT S11 2 C7 C10 CONECT F12 1 C2 CONECT C14 3 C7 O15 O16 CONECT O15 2 C14 H15 CONECT O16 1 C14 CONECT N17 3 C8 S18 H17 CONECT S18 4 N17 C20 O26 O27 CONECT C19 3 C20 C24 H19 CONECT C20 3 S18 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 4 C23 H251 H252 H253 CONECT O26 1 S18 CONECT O27 1 S18 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H15 1 O15 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET FIH 40 HETSYN FIH 5-(4-FLUOROPHENYL)-3-(TOSYLAMINO)THIOPHENE-2-CARBOXYLIC HETSYN 2 FIH ACI HETNAM FIH 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}T HETNAM 2 FIH HIOPHENE-2-CARBOXYLIC ACID FORMUL FIH C18 H14 F1 N1 O4 S2 RESIDUE FII 54 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C6 C10 CONECT C6 4 C2 H61 H62 H63 CONECT C10 3 C2 C11 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 3 C12 C18 C22 CONECT C18 4 C15 H181 H182 H183 CONECT C22 3 C15 C23 H221 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C27 H241 H242 CONECT C27 3 C24 C30 C34 CONECT C30 4 C27 H301 H302 H303 CONECT C34 3 C27 C35 H341 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C35 N42 CONECT N42 3 O36 C43 HN1 CONECT C43 3 N42 O44 C45 CONECT O44 1 C43 CONECT C45 4 C43 P46 H451 H452 CONECT P46 4 C45 O49 O50 O51 CONECT O49 1 P46 CONECT O50 2 P46 H501 CONECT O51 2 P46 H511 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN1 1 N42 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H501 1 O50 CONECT H511 1 O51 END HET FII 54 HETSYN FII FPP ANALOG HETNAM FII [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-M HETNAM 2 FII ETHYL]-PHOSPHONIC ACID FORMUL FII C17 H30 N1 O5 P1 RESIDUE FIL 41 CONECT O19 1 C18 CONECT C18 3 O19 N20 O21 CONECT N20 3 C18 H201 H202 CONECT O21 2 C18 N2 CONECT N2 2 O21 C1 CONECT C1 3 N2 C17 C3 CONECT C17 4 C1 H171 H172 H173 CONECT C3 3 C1 C4 C16 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O7 C9 CONECT O7 2 C6 C8 CONECT C8 4 O7 H81 H82 H83 CONECT C9 3 C6 C16 O10 CONECT C16 3 C3 C9 H16 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 C15 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C11 C14 H151 H152 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET FIL 41 HETSYN FIL FILAMINAST HETNAM FIL (1E)-1-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]ETHANONE O-( HETNAM 2 FIL AMINOCARBONYL)OXIME FORMUL FIL C15 H20 N2 O4 RESIDUE FIN 48 CONECT C14 3 C15 C2 C4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C1 O1 CONECT C1 3 C17 C2 H1 CONECT C2 3 C14 C1 H2 CONECT O1 2 C17 C3 CONECT C3 4 O1 H31 H32 H33 CONECT C4 3 C14 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 S1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT S1 4 C7 O2 O3 N1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 S1 C10 HN1 CONECT C10 4 N1 C11 P1 H10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT P1 4 C10 O4 O5 O6 CONECT O4 2 P1 HO4 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET FIN 48 HETNAM FIN (1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO} HETNAM 2 FIN -2-METHYLPROPYLPHOSPHONIC ACID FORMUL FIN C17 H22 N1 O6 P1 S1 RESIDUE FIP 31 CONECT C3 3 C9 C2 C3P CONECT C9 3 C3 C8 C4 CONECT C8 3 C9 N1 C7 CONECT C4 3 C9 C5 H4 CONECT C2 3 C3 N1 H2 CONECT N1 3 C8 C2 HN1 CONECT C7 3 C8 C6 H7 CONECT C5 3 C4 C6 F CONECT C6 3 C7 C5 H6 CONECT F 1 C5 CONECT C3P 4 C3 C2P H3P1 H3P2 CONECT C2P 4 C3P C1P H2P1 H2P2 CONECT C1P 4 C2P OP4 H1P1 H1P2 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HO2 CONECT OP3 2 P HO3 CONECT OP4 2 C1P P CONECT H4 1 C4 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT HO2 1 OP2 CONECT HO3 1 OP3 END HET FIP 31 HETNAM FIP 5-FLUOROINDOLE PROPANOL PHOSPHATE FORMUL FIP C11 H13 F1 N1 O4 P1 RESIDUE FIR 30 CONECT O3I 1 C2I CONECT O6I 1 C5 CONECT N1I 3 C2I C7I H1I CONECT C2I 3 O3I N1I N4 CONECT N4 3 C2I C5 HN4 CONECT O10 2 C11 C9 CONECT C16 3 C11 C15 H16 CONECT C11 3 O10 C16 C12 CONECT C12 3 C11 C13 C7I CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 F17 CONECT C15 3 C16 C14 H15 CONECT C9 4 O10 C19 C8I H9 CONECT C5 3 O6I N4 C7I CONECT F17 1 C14 CONECT O20 1 C19 CONECT N21 3 C19 H211 H212 CONECT C19 3 C9 O20 N21 CONECT C7I 4 N1I C12 C5 C8I CONECT C8I 4 C9 C7I H8I1 H8I2 CONECT H1I 1 N1I CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H8I1 1 C8I CONECT H8I2 1 C8I END HET FIR 30 HETSYN FIR FIDARESTAT(STEREOISOMER) HETNAM FIR (2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA HETNAM 2 FIR ZOLIDINE]-2',5'-DIONE FORMUL FIR C12 H10 F1 N3 O4 RESIDUE FIS 30 CONECT O3I 1 C2I CONECT O6I 1 C5 CONECT N1I 3 C2I C7I H1I CONECT C2I 3 O3I N1I N4 CONECT N4 3 C2I C5 HN4 CONECT F17 1 C14 CONECT C16 3 C11 C15 H16 CONECT C11 3 C16 C12 O10 CONECT C12 3 C11 C13 C7I CONECT C13 3 C12 C14 H13 CONECT C14 3 F17 C13 C15 CONECT C15 3 C16 C14 H15 CONECT O10 2 C11 C9 CONECT C5 3 O6I N4 C7I CONECT N21 3 C19 H211 H212 CONECT O20 1 C19 CONECT C19 3 N21 O20 C9 CONECT C7I 4 N1I C12 C5 C8I CONECT C8I 4 C7I C9 H8I1 H8I2 CONECT C9 4 O10 C19 C8I H9 CONECT H1I 1 N1I CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H8I1 1 C8I CONECT H8I2 1 C8I CONECT H9 1 C9 END HET FIS 30 HETSYN FIS FIDARESTAT(STEREOISOMER) HETNAM FIS (2S,4R)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA HETNAM 2 FIS ZOLIDINE]-2',5'-DIONE FORMUL FIS C12 H10 F1 N3 O4 RESIDUE FK5 126 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT C8 3 C9 N7 O3 CONECT C9 3 C8 C10 O4 CONECT C10 4 C9 C11 O5 O6 CONECT C11 4 C10 C12 C35 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 O7 H13 CONECT C14 4 C13 C15 O5 H14 CONECT C15 4 C14 C16 O8 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 C38 H21 CONECT C22 3 C21 C23 O9 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 O10 H24 CONECT C25 4 C24 C26 C41 H25 CONECT C26 4 C25 C27 O1 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 C11 H351 H352 H353 CONECT C36 4 C17 H361 H362 H363 CONECT C37 4 C19 H371 H372 H373 CONECT C38 4 C21 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 H401 H402 CONECT C41 4 C25 H411 H412 H413 CONECT C42 4 C27 H421 H422 H423 CONECT C43 4 O7 H431 H432 H433 CONECT C44 4 O8 H441 H442 H443 CONECT C45 4 O11 H451 H452 H453 CONECT N7 3 C2 C6 C8 CONECT O1 2 C1 C26 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT O7 2 C13 C43 CONECT O8 2 C15 C44 CONECT O9 1 C22 CONECT O10 2 C24 HO10 CONECT O11 2 C31 C45 CONECT O12 2 C32 HO12 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT HO12 1 O12 END HET FK5 126 HETSYN FK5 K506 HETNAM FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN FORMUL FK5 C44 H69 N1 O12 RESIDUE FKA 143 CONECT O1 2 C1 C25 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 H31A H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C2 C6 C7 CONECT C7 3 N1 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 C10 O5 O6 CONECT C10 4 C9 C11 C34 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 O7 H12 CONECT C13 4 C12 O5 C14 H13 CONECT O5 2 C9 C13 CONECT O6 2 C9 HO6 CONECT C34 4 C10 H341 H342 H343 CONECT O7 2 C12 C42 CONECT C42 4 O7 H421 H422 H423 CONECT C14 4 C13 O8 C15 H14 CONECT O8 2 C14 C43 CONECT C43 4 O8 H431 H432 H433 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C35 C17 H16 CONECT C35 4 C16 H351 H352 H353 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C36 C19 CONECT C36 4 C18 H361 H362 H363 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C37 C21 H20 CONECT C37 4 C20 C51 H371 H372 CONECT C21 3 C20 O9 C22 CONECT O9 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 O10 C24 H23 CONECT O10 2 C23 HO0 CONECT C24 4 C23 C40 C25 H24 CONECT C40 4 C24 H401 H402 H403 CONECT C25 4 O1 C24 C26 H25 CONECT C26 3 C25 C41 C27 CONECT C41 4 C26 H411 H412 H413 CONECT C27 3 C26 C28 H27 CONECT C28 4 C27 C29 C33 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 O11 H30 CONECT C31 4 C30 C32 O12 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C28 C32 H331 H332 CONECT O11 2 C30 C44 CONECT C44 4 O11 H441 H442 H443 CONECT O12 2 C31 HO2 CONECT C51 4 C37 O17 H511 H512 CONECT O17 2 C51 C50 CONECT C50 3 O17 O23 N2 CONECT O23 1 C50 CONECT N2 3 C50 C49 HN2 CONECT C49 4 N2 C47 H491 H492 CONECT C47 3 C49 C46 C48 CONECT C46 3 C47 C45 H46 CONECT C45 3 C46 C39 H45 CONECT C39 3 C45 C38 H39 CONECT C38 3 C39 C48 H38 CONECT C48 3 C47 C38 H48 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO6 1 O6 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H14 1 C14 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT HO0 1 O10 CONECT H24 1 C24 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H25 1 C25 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HO2 1 O12 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN2 1 N2 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H48 1 C48 END HET FKA 143 HETNAM FKA BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ES HETNAM 2 FKA TER FORMUL FKA C51 H76 N2 O14 RESIDUE FKD 33 CONECT O1B 2 C1 H1B CONECT C1 3 O1B O1A C2 CONECT O1A 1 C1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 F1 C4 H3 CONECT F1 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT C6 4 O6 C5 C7 H6 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 HO5 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT H1B 1 O1B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 END HET FKD 33 HETSYN FKD 2-KETO-3-DEOXY-D-GLYCERO-D-GALACTO-3-FLUORONONONIC ACID HETSYN 2 FKD ; 2,6-ANHYDRO-3-DEOXY-3-FLUORONONONIC ACID HETNAM FKD 2,6-ANHYDRO-3-DEOXY-3-FLUORO-L-ARABINO-D-GALACTO-NONONI HETNAM 2 FKD C ACID FORMUL FKD C9 H15 F1 O8 RESIDUE FKI 18 CONECT N 3 CA H2 H1 CONECT CA 4 N C CB HA CONECT C 3 CA O CD CONECT O 1 C CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB F1 F2 HG CONECT F1 1 CG CONECT F2 1 CG CONECT CD 3 C OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT H2 1 N CONECT H1 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG 1 CG CONECT HE1 1 OE1 END HET FKI 18 HETNAM FKI 5,5-DI-FLUORO-2-KETO-3-AMINOPENTANOIC ACID FORMUL FKI C5 H7 F2 N1 O3 RESIDUE FKP 89 CONECT C1 4 O2 C2 C10 H1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C18 C19 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 O3 C7 H6 CONECT O3 2 C6 HO3 CONECT C7 4 C6 O4 C8 H7 CONECT O4 2 C7 C21 CONECT C8 4 C7 O1 C9 C17 CONECT O1 2 C8 C13 CONECT C9 4 C8 O6 C10 C11 CONECT O6 2 C9 HO6 CONECT C10 4 C1 C5 C9 C20 CONECT C11 3 C9 O7 C12 CONECT O7 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 O1 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 H151 H152 CONECT C16 4 C13 H161 H162 H163 CONECT C17 4 C8 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C4 H191 H192 H193 CONECT C20 4 C10 H201 H202 H203 CONECT C21 3 O4 O5 C22 CONECT O5 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N1 H251 H252 CONECT N1 3 C25 C26 C29 CONECT C26 4 N1 C27 H261 H262 CONECT C27 4 C26 N2 H271 H272 CONECT N2 3 C27 C28 C30 CONECT C28 4 N2 C29 H281 H282 CONECT C29 4 N1 C28 H291 H292 CONECT C30 4 N2 H301 H302 H303 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET FKP 89 HETNAM FKP METHYLPIPERAZINOFORSKOLIN FORMUL FKP C30 H50 N2 O7 RESIDUE FL1 64 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C29 H71 H72 CONECT C29 4 C7 N2 H291 H292 CONECT N2 3 C29 C8 HN2 CONECT C8 3 N2 S2 N3 CONECT S2 1 C8 CONECT N3 3 C8 C9 HN3 CONECT C9 3 N3 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 C15 CONECT C14 3 C9 C13 H14 CONECT C15 3 C13 O3 O4 CONECT O3 1 C15 CONECT O4 2 C15 HO4 CONECT C16 3 C12 C25 C27 CONECT C17 3 C18 C27 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O6 CONECT C20 3 C19 C28 H20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 O7 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C16 C24 C26 CONECT C26 3 C21 C25 O5 CONECT C27 3 C16 C17 C28 CONECT C28 3 C20 C27 O5 CONECT O5 2 C26 C28 CONECT O6 1 C19 CONECT O7 2 C22 HO7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HO4 1 O4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO7 1 O7 END HET FL1 64 HETSYN FL1 (4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN HETNAM FL1 5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHI HETNAM 2 FL1 OYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC A HETNAM 3 FL1 CID FORMUL FL1 C29 H23 N3 O7 S2 RESIDUE FL2 34 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 3 C2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 F CONECT C12 4 C9 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 O O1 CONECT O 1 C14 CONECT O1 2 C14 C16 CONECT F 1 C11 CONECT C16 4 O1 H161 H162 H163 CONECT H 1 C CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET FL2 34 HETNAM FL2 FLURBIPROFEN METHYL ESTER FORMUL FL2 C16 H15 F1 O2 RESIDUE FL8 32 CONECT BR3 1 C3' CONECT BR5 1 C5' CONECT O1 2 C2 C8A CONECT C2 3 O1 C3 C1' CONECT C3 3 C2 C4 C3B CONECT C4 3 C3 C4A O4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H51 CONECT C6 3 C5 C7 O6 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C8A H81 CONECT C8A 3 O1 C4A C8 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 BR3 C2' C4' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 BR5 C4' C6' CONECT C6' 3 C1' C5' H6'1 CONECT O4' 2 C4' H4'O CONECT C3B 4 C3 H3'1 H3'2 H3'3 CONECT O4 1 C4 CONECT O6 2 C6 HO61 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H2'1 1 C2' CONECT H6'1 1 C6' CONECT H4'O 1 O4' CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H3'3 1 C3B CONECT HO61 1 O6 END HET FL8 32 HETNAM FL8 6,4'-DIHYDROXY-3-METHYL-3',5'-DIBROMOFLAVONE FORMUL FL8 C16 H10 Br2 O4 RESIDUE FL9 31 CONECT C2 3 C3 C21 O1 CONECT C3 3 C2 C3A O3 CONECT C3A 3 C3 C4 C7A CONECT C4 3 C3A C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 C3A C7 O1 CONECT C21 3 C2 C1' H21 CONECT C1' 3 C21 C2' C6' CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' BR1 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' BR2 CONECT C6' 3 C1' C5' H6' CONECT BR1 1 C3' CONECT BR2 1 C5' CONECT O1 2 C2 C7A CONECT O3 1 C3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' HO4' CONECT H5 1 C5 CONECT H7 1 C7 CONECT H21 1 C21 CONECT H6' 1 C6' CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO2' 1 O2' CONECT HO4' 1 O4' END HET FL9 31 HETNAM FL9 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE FORMUL FL9 C15 H8 Br2 O6 RESIDUE FLA 13 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA F1 F2 F3 CONECT OXT 2 C HXT CONECT F1 1 CB CONECT F2 1 CB CONECT F3 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT END HET FLA 13 HETNAM FLA TRIFLUOROALANINE FORMUL FLA C3 H4 F3 N1 O2 RESIDUE FLC 18 CONECT CAC 3 CA OA1 OA2 CONECT CA 4 CAC CB HA1 HA2 CONECT CB 4 CA CBC CG OHB CONECT CBC 3 CB OB1 OB2 CONECT CG 4 CB CGC HG1 HG2 CONECT CGC 3 CG OG1 OG2 CONECT OA1 1 CAC CONECT OA2 1 CAC CONECT OB1 1 CBC CONECT OB2 1 CBC CONECT OG1 1 CGC CONECT OG2 1 CGC CONECT OHB 2 CB HOB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOB 1 OHB END HET FLC 18 HETNAM FLC CITRATE ANION FORMUL FLC C6 H5 O7 3- RESIDUE FLD 98 CONECT C1 3 N2 C17 H1 CONECT N2 3 C1 C3 C19 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C13 H6 CONECT N7 3 C13 C14 HN7 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C11 CONECT O10 2 C10 C18 CONECT C11 3 C10 C15 H11 CONECT C12 3 C4 C5 C17 CONECT C13 3 C6 N7 C16 CONECT C14 3 N7 C8 C15 CONECT C15 3 C11 C14 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C1 C12 C16 CONECT C18 4 O10 H181 H182 H183 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 4 C20 C22 HN21 HN22 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 COX H241 H242 CONECT C1X 3 N2X CHX H1X CONECT N2X 3 C1X C3X CJX CONECT C3X 3 N2X C4X H3X CONECT C4X 3 C3X CCX H4X CONECT C5X 3 C6X CCX H5X CONECT C6X 3 C5X CDX H6X CONECT N7X 3 CDX CEX HN7X CONECT C8X 3 C9X CEX H8X CONECT C9X 3 C8X CAX H9X CONECT CAX 3 C9X OAX CBX CONECT OAX 2 CAX CIX CONECT CBX 3 CAX CFX H11X CONECT CCX 3 C4X C5X CHX CONECT CDX 3 C6X N7X CGX CONECT CEX 3 N7X C8X CFX CONECT CFX 3 CBX CEX CGX CONECT CGX 3 CDX CFX CHX CONECT CHX 3 C1X CCX CGX CONECT CIX 4 OAX HX81 HX82 HX83 CONECT CJX 4 N2X CKX HX91 HX92 CONECT CKX 4 CJX NLX HX01 HX02 CONECT NLX 4 CKX CMX HN1X HN2X CONECT CMX 4 NLX CNX HX21 HX22 CONECT CNX 4 CMX COX HX31 HX32 CONECT COX 4 C24 CNX HX41 HX42 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H1X 1 C1X CONECT H3X 1 C3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X 1 C6X CONECT HN7X 1 N7X CONECT H8X 1 C8X CONECT H9X 1 C9X CONECT H11X 1 CBX CONECT HX81 1 CIX CONECT HX82 1 CIX CONECT HX83 1 CIX CONECT HX91 1 CJX CONECT HX92 1 CJX CONECT HX01 1 CKX CONECT HX02 1 CKX CONECT HN1X 1 NLX CONECT HN2X 1 NLX CONECT HX21 1 CMX CONECT HX22 1 CMX CONECT HX31 1 CNX CONECT HX32 1 CNX CONECT HX41 1 COX CONECT HX42 1 COX END HET FLD 98 HETSYN FLD FLEXI-DI HETNAM FLD BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCARBAZOLE))HEXANE-1,6- HETNAM 2 FLD DIAMINE FORMUL FLD C42 H48 N6 O2 4+ RESIDUE FLE 31 CONECT N 3 CA C2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT C2 3 N O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 O8 C5 CONECT O8 2 C4 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O8 C6 H7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET FLE 31 HETNAM FLE FUROYL-LEUCINE FORMUL FLE C11 H15 N1 O4 RESIDUE FLF 30 CONECT C1 3 C2 C6 C7 CONECT O1 1 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT O2 2 C7 HO2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N CONECT C7 3 C1 O1 O2 CONECT N 3 C6 C1' HN1 CONECT C1' 3 N C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' C7' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C3' F1 F2 F3 CONECT F1 1 C7' CONECT F2 1 C7' CONECT F3 1 C7' CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET FLF 30 HETSYN FLF FLUFENAMIC ACID HETNAM FLF 2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID FORMUL FLF C14 H10 F3 N1 O2 RESIDUE FLG 49 CONECT S1 1 C21 CONECT C21 3 S1 N1 N2 CONECT N1 3 C21 C17 HN2 CONECT C17 3 N1 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C14 CONECT C20 3 C19 O4 O5 CONECT O4 2 C20 H4 CONECT O5 1 C20 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 C10 CONECT C10 3 C14 C9 C11 CONECT C9 3 C10 C4 C8 CONECT C4 3 C9 O2 C5 CONECT O2 2 C4 C3 CONECT C5 3 C4 C6 H5 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 O3 CONECT O3 1 C6 CONECT C11 3 C10 C3 C12 CONECT C3 3 O2 C11 C2 CONECT C2 3 C3 C1 H2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C1 H13 CONECT C1 3 C2 C13 O1 CONECT O1 2 C1 HO1 CONECT N2 3 C21 C22 HN1 CONECT C22 4 N2 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT H18 1 C18 CONECT H4 1 O4 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN1 1 N2 CONECT HO1 1 O1 CONECT HN2 1 N1 END HET FLG 49 HETNAM FLG FLUORESCEINYLTHIOUREIDO FORMUL FLG C23 H18 N2 O5 S1 RESIDUE FLH 4 CONECT C1 3 O1 H11 H12 CONECT O1 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 END HET FLH 4 HETSYN FLH METHANAL, OXOMETHANE, OXYMETHYLENE, METHYLENE OXIDE, FO HETSYN 2 FLH RMIC ALDEHYDE, METHYL ALDEHYDE HETNAM FLH FORMALDEHYDE FORMUL FLH C1 H2 O1 RESIDUE FLM 17 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 C7 F8 CONECT C4 4 C1 HC41 HC42 HC43 CONECT C5 3 C2 C9 HC5 CONECT N6 3 C2 HN61 HN62 CONECT C7 3 C3 C9 HC7 CONECT F8 1 C3 CONECT C9 3 C5 C7 HC9 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC5 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC7 1 C7 CONECT HC9 1 C9 END HET FLM 17 HETNAM FLM 3-FLUORO-2-METHYL-ANILINE FORMUL FLM C7 H8 F1 N1 RESIDUE FLN 27 CONECT O1 2 C8A C2 CONECT C8A 3 O1 C4A C8 CONECT C4A 3 C8A C4 C5 CONECT C4 3 C4A C3 O4 CONECT C3 3 C4 C2 H3 CONECT C2 3 O1 C3 C1' CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O4 1 C4 CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C8A C7 H8 CONECT H3 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET FLN 27 HETSYN FLN FLAVONE HETNAM FLN 2-PHENYL-4H-CHROMEN-4-ONE FORMUL FLN C15 H10 O2 RESIDUE FLO 1 END HET FLO 1 HETNAM FLO FLUORO GROUP FORMUL FLO F1 RESIDUE FLP 31 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 3 C2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 F CONECT C12 4 C9 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 O O1 CONECT O 1 C14 CONECT O1 2 C14 HO1 CONECT F 1 C11 CONECT H 1 C CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO1 1 O1 END HET FLP 31 HETNAM FLP FLURBIPROFEN FORMUL FLP C15 H13 F1 O2 RESIDUE FLQ 66 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C7 CONECT O3 2 C6 HO3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C5' O8' CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 O4 N1 C1' CONECT C16 4 C17 C20 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N1 H191 H192 CONECT O4 1 C14 CONECT N1 3 C14 C19 HN1 CONECT C1' 3 C14 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C9' CONECT C5' 3 C10 C4' C6' CONECT C6' 3 C1' C5' H6' CONECT O8' 2 C10 C9' CONECT C9' 3 C4' O8' O9' CONECT O9' 1 C9' CONECT C20 4 C16 C21 H201 H202 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 HN2 CONECT C22 3 N2 O5 C23 CONECT O5 1 C22 CONECT C23 4 C22 H231 H232 H233 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN1 1 N1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN2 1 N2 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET FLQ 66 HETSYN FLQ FLUORESCEIN ADDUCT HETNAM FLQ N-[6-(ACETYLAMINO)HEXYL]-3',6'-DIHYDROXY-3-OXO-3H-SPIRO HETNAM 2 FLQ [2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXAMIDE FORMUL FLQ C29 H28 N2 O7 RESIDUE FLT 33 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C1 CONECT C1 4 OH C2 F1 C3 CONECT C2 3 C1 O3 O4 CONECT F1 1 C1 CONECT O1 2 C3 HO11 CONECT O2 1 C3 CONECT O3 2 C2 HO31 CONECT O4 1 C2 CONECT C3 3 C1 O1 O2 CONECT O 1 C CONECT C 3 CA O OXT CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HO11 1 O1 CONECT HO31 1 O3 CONECT HXT 1 OXT END HET FLT 33 HETNAM FLT FLUOROMALONYL TYROSINE FORMUL FLT C12 H12 F1 N1 O7 RESIDUE FLU 37 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C7 CONECT O3 1 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 C14 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 O4 O5 CONECT O4 1 C20 CONECT O5 2 C20 HO5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO5 1 O5 END HET FLU 37 HETSYN FLU FLUORESCEIN HETNAM FLU 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID FORMUL FLU C20 H12 O5 RESIDUE FLV 21 CONECT OAB 1 CAM CONECT CAM 3 OAB CAN CAJ CONECT CAN 3 CAM CAH CAO CONECT CAH 3 CAN CAI HAH CONECT CAI 3 CAH OAC CAF CONECT OAC 2 CAI HAC CONECT CAF 3 CAI CAK HAF CONECT CAK 3 CAF OAE CAO CONECT OAE 2 CAK HAE CONECT CAO 3 CAN CAK CAL CONECT CAL 3 CAO OAA CAG CONECT OAA 1 CAL CONECT CAG 3 CAL CAJ HAG CONECT CAJ 3 CAM CAG OAD CONECT OAD 2 CAJ HAD CONECT HAH 1 CAH CONECT HAC 1 OAC CONECT HAF 1 CAF CONECT HAE 1 OAE CONECT HAG 1 CAG CONECT HAD 1 OAD END HET FLV 21 HETSYN FLV 2,5,7-TRIHYDROXYNAPHTHOQUINONE HETNAM FLV FLAVIOLIN FORMUL FLV C10 H6 O5 RESIDUE FLX 57 CONECT N 3 C17 CA HN CONECT C17 3 N O5 C18 CONECT O5 1 C17 CONECT C18 3 C17 O6 C19 CONECT O6 2 C18 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 O6 C20 H21 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C C1 HN1 CONECT C1 4 N1 C2 P1 H1 CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 C6 C4 CONECT C6 3 C3 C5 C7 CONECT C5 3 C6 N2 C10 CONECT C7 3 C6 C8 H7 CONECT C4 3 C3 N2 H4 CONECT N2 3 C5 C4 HN2 CONECT C10 3 C5 C9 H10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT P1 4 C1 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HOP2 CONECT O3 2 P1 HOP3 CONECT HN 1 N CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HOP2 1 O2 CONECT HOP3 1 O3 END HET FLX 57 HETNAM FLX N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-(R)-[1-AMINO-2(1H-I HETNAM 2 FLX NDOL-3-YL)ETHYL]-PHOSPHONIC ACID FORMUL FLX C21 H26 N3 O6 P1 RESIDUE FM1 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 C66 HN61 CONECT N7 3 C5 N8 H7 CONECT N8 2 N7 C9 CONECT C9 3 C4 N8 C1' CONECT C1' 4 C9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C66 4 N6 H661 H662 H663 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT H7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H661 1 C66 CONECT H662 1 C66 CONECT H663 1 C66 END HET FM1 35 HETSYN FM1 N7-METHYL-FORMYCIN A HETNAM FM1 2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRI HETNAM 2 FM1 MIDIN-3-YL)-TETRAHYDRO-FURAN-3,4-DIOL FORMUL FM1 C11 H15 N5 O4 RESIDUE FM2 36 CONECT N1 3 C2 C6 C11 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C5 N8 H7 CONECT N8 2 N7 C9 CONECT C9 3 C4 N8 C1' CONECT C1' 4 C9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C11 4 N1 H111 H112 H113 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET FM2 36 HETSYN FM2 6-METHYL-FORMYCIN A HETNAM FM2 2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5 HETNAM 2 FM2 -HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL FORMUL FM2 C11 H16 N5 O4 1+ RESIDUE FMA 94 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 C3' CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1B CONECT C10 3 N1 C4A N10 CONECT C1B 4 N10 C2B H1'1 H1'2 CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B HO2' CONECT C3B 4 C2B O3' C4B H3B CONECT O3' 2 C3B HO3' CONECT C4B 4 C3B O4' C5B H4' CONECT O4' 2 C4B HO4' CONECT C5B 4 C4B O5' H5'1 H5'2 CONECT O5' 2 C5B P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1' 3 O1' O2' C2' CONECT O1' 1 C1' CONECT O2' 2 C1' HO2A CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C6 C2' C4' H3' CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5B H5D CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' C11 H9'1 H9'2 CONECT C11 4 C9' C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HN3 1 N3 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1B CONECT H1'2 1 C1B CONECT H2' 1 C2B CONECT HO2' 1 O2B CONECT H3B 1 C3B CONECT HO3' 1 O3' CONECT H4' 1 C4B CONECT HO4' 1 O4' CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO2A 1 O2' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5B 1 C5' CONECT H5D 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET FMA 94 HETNAM FMA 6-(3-TETRADECANOIC ACID) FLAVINE MONONUCLEOTIDE FORMUL FMA C31 H47 N4 O11 P1 RESIDUE FMB 31 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 N8 HN7 CONECT N8 2 N7 C9 CONECT C9 3 C4 N8 C1' CONECT C1' 4 C9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5 1 O5' END HET FMB 31 HETNAM FMB FORMYCIN B FORMUL FMB C10 H12 N4 O5 RESIDUE FMC 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C5 N8 H7 CONECT N8 2 N7 C9 CONECT C9 3 C4 N8 C1' CONECT C1' 4 C9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET FMC 32 HETNAM FMC FORMYCIN FORMUL FMC C10 H13 N5 O4 RESIDUE FMD 48 CONECT F17 1 C1 CONECT C1 3 F17 C2 C6 CONECT C2 3 C1 C18 C3 CONECT C18 2 C2 C19 CONECT C19 2 C18 C20 CONECT C20 4 C19 O27 C23 H20 CONECT O27 2 C20 H27 CONECT C23 4 C20 N28 C24 H23 CONECT N28 3 C23 H281 H282 CONECT C24 4 C23 O26 C25 H24 CONECT O26 2 C24 H26 CONECT C25 4 C24 H251 H252 H253 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 N9 C5 CONECT N9 3 C4 C8 HN9 CONECT C8 3 N9 O10 C7 CONECT O10 1 C8 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C3 C8 C11 CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 O21 C14 CONECT O21 2 C13 C22 CONECT C22 4 O21 H221 H222 H223 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 3 C12 C15 H16 CONECT H20 1 C20 CONECT H27 1 O27 CONECT H23 1 C23 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H24 1 C24 CONECT H26 1 O26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN9 1 N9 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H11 1 C11 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 END HET FMD 48 HETNAM FMD 4-((3R,4S,5R)-4-AMINO-3,5-DIHYDROXY-HEX-1-YNYL)-5-FLUOR HETNAM 2 FMD O-3-[1-(3-METHOXY-1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3 HETNAM 3 FMD -DIHYDRO-INDOL-2-ONE FORMUL FMD C20 H20 F1 N3 O4 RESIDUE FME 22 CONECT N 3 CN CA H CONECT CN 3 N O1 HCN CONECT O1 1 CN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HCN 1 CN CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET FME 22 HETNAM FME N-FORMYLMETHIONINE FORMUL FME C6 H11 N1 O3 S1 RESIDUE FMF 22 CONECT C5 4 C4 C6 O H5 CONECT C2 4 F2 C3 C1 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O 2 C5 C1 CONECT C1 4 C2 O F1 H1 CONECT F1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 END HET FMF 22 HETSYN FMF 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSYL FLUORIDE HETNAM FMF 2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE FORMUL FMF C6 H10 F2 O4 RESIDUE FMI 80 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT C2B 4 C1B CLB CMB C3B CONECT CLB 4 C2B HLB1 HLB2 HLB3 CONECT CMB 4 C2B CNB HMB1 HMB2 CONECT CNB 4 CMB HNB1 HNB2 HNB3 CONECT C3B 3 C4B C2B OAB CONECT OAB 1 C3B CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A CONECT HLB1 1 CLB CONECT HLB2 1 CLB CONECT HLB3 1 CLB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HNB1 1 CNB CONECT HNB2 1 CNB CONECT HNB3 1 CNB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET FMI 80 HETNAM FMI FE-(4-MESOPORPHYRINONE)-R-ISOMER FORMUL FMI C34 H36 Fe1 N4 O5 2+ RESIDUE FMM 66 CONECT C1 4 S2 H11A H12 H13 CONECT S2 4 C1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 4 S2 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 3 C8 C10 O13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C9 C12 CONECT C14 3 C12 C15 C40 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 C39 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 C39 CONECT N22 3 C21 C23 H22 CONECT C23 3 N22 C24 C38 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O27 C36 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 3 C28 C30 C35 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 F34 C35 CONECT F34 1 C33 CONECT C35 3 C29 C33 H35 CONECT C36 3 C26 CL3 C38 CONECT CL3 1 C36 CONECT C38 3 C23 C36 H38 CONECT C39 3 C17 C21 C40 CONECT C40 3 C14 C39 H40 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H40 1 C40 END HET FMM 66 HETNAM FMM N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(M HETNAM 2 FMM ETHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLIN HETNAM 3 FMM AMINE FORMUL FMM C29 H26 Cl1 F1 N4 O4 S1 RESIDUE FMN 52 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET FMN 52 HETSYN FMN RIBOFLAVIN MONOPHOSPHATE HETNAM FMN FLAVIN MONONUCLEOTIDE FORMUL FMN C17 H21 N4 O9 P1 RESIDUE FMP 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' C9 H1' CONECT C9 3 C1' N8 C4 CONECT N8 2 C9 N7 CONECT N7 3 N8 C5 HN7 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 N7 C6 C4 CONECT C4 3 C9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN7 1 N7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET FMP 37 HETNAM FMP FORMYCIN-5'-MONOPHOSPHATE FORMUL FMP C10 H14 N5 O7 P1 RESIDUE FMR 10 CONECT C4 3 C3 O4A O4B CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1A O1B CONECT O4A 1 C4 CONECT O4B 1 C4 CONECT O1A 1 C1 CONECT O1B 1 C1 CONECT H3 1 C3 CONECT H2 1 C2 END HET FMR 10 HETNAM FMR FUMARATE FORMUL FMR C4 H2 O4 2- RESIDUE FMS 10 CONECT C 4 F1 F2 F3 S CONECT F1 1 C CONECT F2 1 C CONECT F3 1 C CONECT S 4 C N O1 O2 CONECT N 3 S HN1 HN2 CONECT O1 1 S CONECT O2 1 S CONECT HN1 1 N CONECT HN2 1 N END HET FMS 10 HETNAM FMS TRIFLUOROMETHANE SULFONAMIDE FORMUL FMS C1 H2 F3 N1 O2 S1 RESIDUE FMT 5 CONECT C 3 O1 O2 H CONECT O1 1 C CONECT O2 2 C HO2 CONECT H 1 C CONECT HO2 1 O2 END HET FMT 5 HETNAM FMT FORMIC ACID FORMUL FMT C1 H2 O2 RESIDUE FMU 39 CONECT N1 3 C2 C6 C1' CONECT N3 3 C2 C4 H3 CONECT O2 1 C2 CONECT C5 4 C5M C6 C4 F CONECT C2 3 N1 N3 O2 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT C1' 4 N1 C2' O4' H1' CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HB CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P HO1 CONECT O2P 1 P CONECT O3P 2 P H3P CONECT F 1 C5 CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HB 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H3P 1 O3P CONECT HO1 1 O1P END HET FMU 39 HETNAM FMU 5-FLUORO-5-METHYLURIDINE-5'-MONOPHOSPHATE FORMUL FMU C10 H16 F1 N2 O9 P1 RESIDUE FMX 46 CONECT O6 1 C6 CONECT C6 3 O6 N2 C5 CONECT N2 3 C6 N1 C3 CONECT N1 3 N2 C21 HN11 CONECT C21 3 N1 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C3 3 N2 O4 O3 CONECT O4 2 C3 C5 CONECT O3 1 C3 CONECT C5 4 C6 O4 C7 C8 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 O14 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT O14 2 C11 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT HN11 1 N1 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 END HET FMX 46 HETSYN FMX 5-METHYL-5-(4-PHENOXYPHENYL)-3-(PHENYLAMINO)-2,4-OXAZOL HETSYN 2 FMX IDINEDIONE HETNAM FMX FAMOXADONE FORMUL FMX C22 H18 N2 O4 RESIDUE FNE 9 CONECT NI 2 FE S4 CONECT C1 2 FE O1 CONECT C2 2 FE O2 CONECT C3 2 FE O3 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT S4 2 NI FE END HET FNE 9 HETNAM FNE (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S) HETNAM 2 FNE NICKEL(II)](FE-NI) FORMUL FNE C3 Fe1 Ni1 O3 S1 RESIDUE FNG 40 CONECT C1 4 O1 C2 O5 H11 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H41 CONECT O4 2 C4 HO41 CONECT C5 4 C4 O5 C6 H51 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO61 CONECT C7 3 O1 C12 C8 CONECT C12 3 C7 C11 H121 CONECT C11 3 C12 C10 N16 CONECT C10 3 C11 C9 H101 CONECT C9 3 C10 C8 C13 CONECT C8 3 C7 C9 H81 CONECT N16 3 C11 O17 O18 CONECT O17 1 N16 CONECT O18 1 N16 CONECT C13 3 C9 N15 O14 CONECT N15 3 C13 H151 H152 CONECT O14 1 C13 CONECT H11 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT HO41 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO61 1 O6 CONECT H121 1 C12 CONECT H101 1 C10 CONECT H81 1 C8 CONECT H151 1 N15 CONECT H152 1 N15 END HET FNG 40 HETNAM FNG 5-AMINOCARBONYL-3-NITROPHENYL-ALPHA-D-GALACTOPYRANOSE FORMUL FNG C13 H16 N2 O9 RESIDUE FNH 109 CONECT C1 3 O2 C3 N10 CONECT O2 1 C1 CONECT C3 4 C1 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51A H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C25 H91 H92 CONECT N10 3 C1 C11 H10 CONECT C11 4 N10 C12 C18 H11 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C17 4 C12 C16 H171 H172 CONECT C14 4 C13 C15 H141 H142 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C14 C16 H151 H152 CONECT C18 3 C11 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H20 CONECT C21 4 N20 C22 C29 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C9 C24 C26 CONECT C29 3 C21 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 C37 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT O36 1 C37 CONECT C37 3 C32 O36 C43 CONECT O38 1 C43 CONECT N39 3 C40 C43 H39 CONECT C40 4 N39 C41 H401 H402 CONECT C41 3 C40 O42 N44 CONECT O42 1 C41 CONECT C43 3 C37 O38 N39 CONECT N44 3 C41 C45 H44 CONECT C45 4 N44 C46 C52 H45 CONECT C46 3 C45 C47 C51 CONECT C47 3 C46 C48 H47 CONECT C51 3 C46 C50 H51 CONECT C48 3 C47 C49 H48 CONECT C50 3 C51 C49 H50 CONECT C49 3 C48 C50 H49 CONECT C52 3 C45 O53 O54 CONECT O53 1 C52 CONECT O54 2 C52 H54 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H39 1 N39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H44 1 N44 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H51 1 C51 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H49 1 C49 CONECT H54 1 O54 END HET FNH 109 HETNAM FNH (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7- HETNAM 2 FNH DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBON HETNAM 3 FNH YL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACI HETNAM 4 FNH D FORMUL FNH C41 H55 N5 O8 RESIDUE FNP 34 CONECT C1 4 C8 F1 F2 P1 CONECT C2 3 C3 C11 C12 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C2 C10 H11 CONECT C12 4 C2 F3 F4 P2 CONECT F1 1 C1 CONECT F2 1 C1 CONECT P1 4 C1 OP1 OP2 OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HO2 CONECT OP3 2 P1 HO3 CONECT F3 1 C12 CONECT F4 1 C12 CONECT P2 4 C12 OP4 OP5 OP6 CONECT OP4 1 P2 CONECT OP5 2 P2 HO5 CONECT OP6 2 P2 HO6 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H11 1 C11 CONECT HO2 1 OP2 CONECT HO3 1 OP3 CONECT HO5 1 OP5 CONECT HO6 1 OP6 END HET FNP 34 HETNAM FNP {[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]-DIFLUO HETNAM 2 FNP RO-METHYL}-PHOSPHONIC ACID FORMUL FNP C12 H10 F4 O6 P2 RESIDUE FNR 54 CONECT C9A 3 N10 C5A C9 CONECT N10 3 C9A CAA C1' CONECT CAA 3 N10 N1 C4A CONECT N1 3 CAA C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 CAA C4 N5 CONECT N5 3 C4A C5A H5 CONECT C5A 3 C9A N5 C6 CONECT C6 3 C5A C7 H7 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C9A C8 H9 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H6 CONECT O2' 2 C2' H2' CONECT C3' 4 C2' O3' C4' H4 CONECT O3' 2 C3' H3' CONECT C4' 4 C3' O4' C5' H2 CONECT O4' 2 C4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P H1 CONECT O2P 1 P CONECT O3P 2 P H3P CONECT HN1 1 N1 CONECT H3 1 N3 CONECT H5 1 N5 CONECT H7 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H6 1 C2' CONECT H2' 1 O2' CONECT H4 1 C3' CONECT H3' 1 O3' CONECT H2 1 C4' CONECT H4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1 1 O1P CONECT H3P 1 O3P END HET FNR 54 HETSYN FNR TWO ELECTRON REDUCED FLAVIN MONONUCLEOTIDE HETNAM FNR 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[ HETNAM 2 FNR G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL FORMUL FNR C17 H23 N4 O9 P1 RESIDUE FNS 56 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 3 C4A S C5A CONECT S 4 N5 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 1 S CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET FNS 56 HETNAM FNS N-SULFO-FLAVIN MONONUCLEOTIDE FORMUL FNS C17 H21 N4 O12 P1 S1 RESIDUE FNZ 39 CONECT C1 4 C2 C10 N2 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 F7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 2 C13 N1 CONECT C17 3 N3 N4 H17 CONECT C18 3 N2 N4 H18 CONECT O2 2 C2 HA CONECT F7 1 C7 CONECT N1 1 C16 CONECT N2 3 C1 C18 N3 CONECT N3 2 C17 N2 CONECT N4 2 C17 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HA 1 O2 END HET FNZ 39 HETNAM FNZ 4-[(1S,2R)-3-(4-FLUOROPHENYL)-2-HYDROXY-1-(1H-1,2,4-TRI HETNAM 2 FNZ AZOL-1-YL)PROPYL]BENZONITRILE FORMUL FNZ C18 H15 F1 N4 O1 RESIDUE FOA 12 CONECT C1 3 C2 O6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O8 H5 CONECT O6 1 C1 CONECT O7 2 C1 HO7 CONECT O8 2 C2 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO7 1 O7 END HET FOA 12 HETNAM FOA 2-FUROIC ACID FORMUL FOA C5 H4 O3 RESIDUE FOC 25 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET FOC 25 HETNAM FOC FUCITOL FORMUL FOC C6 H14 O5 RESIDUE FOE 40 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C1 4 SG C2 H11A H12A CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C6 C10 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 N4 C5 C7 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C9 C13 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 F14 CONECT F14 1 C13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HXT 1 OXT END HET FOE 40 HETNAM FOE 2-(2-AMINO-3-OXO-PROPYLSULFANYL)-N-(4-FLUORO-PHENYL)-N- HETNAM 2 FOE ISOPROPYL-ACETAMIDE FORMUL FOE C14 H19 F1 N2 O3 S1 RESIDUE FOG 30 CONECT C 4 O CA1 HC1 HC2 CONECT O 2 C HO CONECT CA1 3 C CM HA1 CONECT CM 3 CA1 CH HM CONECT CH 3 CM OH CA CONECT OH 1 CH CONECT CA 4 CH N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O CONECT HA1 1 CA1 CONECT HM 1 CM CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET FOG 30 HETNAM FOG PHENYLALANINOYL-[1-HYDROXY]-2-PROPYLENE FORMUL FOG C12 H15 N1 O2 RESIDUE FOH 42 CONECT C1 4 C2 H11 H21 H31 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H13 H23 H33 CONECT C4 3 C2 C5 H4 CONECT C5 4 C4 C6 H15 H25 CONECT C6 4 C5 C7 H16 H26 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H18 H28 H38 CONECT C9 3 C7 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H133 H132 H131 CONECT C14 3 C12 C15 H14 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 HO1 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H31 1 C1 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H33 1 C3 CONECT H4 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H38 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H133 1 C13 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 END HET FOH 42 HETNAM FOH FARNESOL FORMUL FOH C15 H26 O1 RESIDUE FOK 63 CONECT C1 4 O2 C2 C10 H1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C18 C19 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 O3 C7 H6 CONECT O3 2 C6 HO3 CONECT C7 4 C6 O4 C8 H7 CONECT O4 2 C7 C21 CONECT C8 4 C7 O1 C9 C17 CONECT O1 2 C8 C13 CONECT C9 4 C8 O6 C10 C11 CONECT O6 2 C9 HO6 CONECT C10 4 C1 C5 C9 C20 CONECT C11 3 C9 O7 C12 CONECT O7 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 O1 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 H151 H152 CONECT C16 4 C13 H161 H162 H163 CONECT C17 4 C8 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C4 H191 H192 H193 CONECT C20 4 C10 H201 H202 H203 CONECT C21 3 O4 O5 C22 CONECT O5 1 C21 CONECT C22 4 C21 H221 H222 H223 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET FOK 63 HETNAM FOK FORSKOLIN FORMUL FOK C22 H34 O7 RESIDUE FOL 51 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET FOL 51 HETNAM FOL FOLIC ACID FORMUL FOL C19 H19 N7 O6 RESIDUE FOM 21 CONECT O2 2 N1 HO2 CONECT N1 3 O2 C1 C2 CONECT C1 3 N1 O1 H1 CONECT O1 1 C1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 PA1 H41 H42 CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 1 PA1 CONECT OP2 2 PA1 HP2 CONECT OP3 2 PA1 HP3 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HP2 1 OP2 CONECT HP3 1 OP3 END HET FOM 21 HETSYN FOM FOSMIDOMYCIN HETNAM FOM 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID FORMUL FOM C4 H10 N1 O5 P1 RESIDUE FON 57 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 CP1 CONECT C6 4 N5 C7 C9 H61 CONECT C7 4 C6 N8 H7 HC72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 3 N5 O3 HCP1 CONECT O3 1 CP1 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H61 1 C6 CONECT H7 1 C7 CONECT HC72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HCP1 1 CP1 END HET FON 57 HETSYN FON 5-FORMYL-5,6,7,8-TETRAHYDROFOLATE HETNAM FON FOLINIC ACID FORMUL FON C20 H23 N7 O7 RESIDUE FOP 15 CONECT N4 4 C5 H41 H42 H43 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 O7 H6 CONECT C7 4 C6 H71 H72 H73 CONECT O7 2 C6 HO7 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H43 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO7 1 O7 END HET FOP 15 HETSYN FOP F-LOOP OF VITAMIN B12 HETNAM FOP 2-HYDROXY-PROPYL-AMMONIUM FORMUL FOP C3 H10 N1 O1 1+ RESIDUE FOR 4 CONECT C 3 O H1 H2 CONECT O 1 C CONECT H1 1 C CONECT H2 1 C END HET FOR 4 HETNAM FOR FORMYL GROUP FORMUL FOR C1 H2 O1 RESIDUE FOS 28 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C1 O H1 H2A CONECT O 2 C C' CONECT C' 3 O O' N CONECT O' 1 C' CONECT N 3 C' CM HN CONECT CM 4 N P HM1 HM2 CONECT P 4 CM O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT HN 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET FOS 28 HETNAM FOS [[N-(BENZYLOXYCARBONYL)AMINO]METHYL]PHOSPHATE FORMUL FOS C9 H12 N1 O5 P1 RESIDUE FOT 15 CONECT C2 3 O2 N3 N1 CONECT C6 3 C5 N1 O6 CONECT C5 3 C6 F5 C4 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT N1 3 C2 C6 HN1 CONECT O6 1 C6 CONECT F5 1 C5 CONECT C4 3 C5 N3 C41 CONECT C41 3 C4 O42 O41 CONECT O42 1 C41 CONECT O41 2 C41 HO41 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HO41 1 O41 END HET FOT 15 HETSYN FOT 5-FLUOROOROTIC ACID HETNAM FOT 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBO HETNAM 2 FOT XYLIC ACID FORMUL FOT C5 H3 F1 N2 O4 RESIDUE FOU 15 CONECT O1 2 C1 HO1 CONECT C1 4 O1 N1 C4 H1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 HN2 CONECT C3 3 N2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C1 C3 F1 H4 CONECT F1 1 C4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 END HET FOU 15 HETSYN FOU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE HETNAM FOU (5S,6R)-5-FLUORO-6-HYDROXYDIHYDROPYRIMIDINE-2,4(1H,3H)- HETNAM 2 FOU DIONE FORMUL FOU C4 H5 F1 N2 O3 RESIDUE FOX 42 CONECT O1P 1 P CONECT P 4 O1P O2P O5' O3P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 4 C4' C1' H6'1 H6'2 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C6' C2' N9 H1' CONECT N9 3 C1' C4 H9 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 O8 H8 CONECT O8 1 C8 CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H9 1 N9 CONECT H3 1 N3 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H7 1 N7 CONECT H8 1 C8 CONECT HOP3 1 O3P END HET FOX 42 HETNAM FOX ((1R,2S,4R)-4-{[2-AMINO-5-(FORMYLAMINO)-6-OXO-3,6-DIHYD HETNAM 2 FOX ROPYRIMIDIN-4-YL]AMINO}-2-HYDROXYCYCLOPENTYL)METHYL 5'- HETNAM 3 FOX PHOSPHATE FORMUL FOX C11 H18 N5 O7 P1 RESIDUE FP1 20 CONECT O1 2 N2 H1 CONECT N2 3 O1 C6 H2 CONECT C6 3 N2 C5 H6 CONECT C5 3 C6 C4 N1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 HA CONECT C1 3 C2 N1 HB CONECT N1 3 C5 C1 C7 CONECT C7 4 N1 H7C1 H7C2 H7C3 CONECT H1 1 O1 CONECT H2 1 N2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HA 1 C2 CONECT HB 1 C1 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET FP1 20 HETNAM FP1 N-hydroxy-1-(1-methylpyridin-2(1H)-ylidene)methanamine FORMUL FP1 C7 H10 N2 O1 RESIDUE FPA 25 CONECT C1 4 F1 F2 C2 H1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C2 3 C1 O1 N1 CONECT O1 1 C2 CONECT N1 3 C2 C3 HN1 CONECT C3 4 N1 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET FPA 25 HETNAM FPA 1,1 DIFLUORO-N-PHENYLETHYL ACETAMIDE FORMUL FPA C10 H11 F2 N1 O1 RESIDUE FPB 54 CONECT O16 1 C12 CONECT C12 3 O16 C11 N13 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 N18 C9 H10 CONECT N18 3 C10 H181 H182 CONECT C9 4 C10 C3 H9C1 H9C2 CONECT C3 3 C9 C5 C2 CONECT C5 3 C3 F8 C7 CONECT F8 1 C5 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C4 H6 CONECT C4 3 C6 C2 H4 CONECT C2 3 C3 C4 H2 CONECT N13 3 C12 C14 C19 CONECT C14 4 N13 C21 C15 H14 CONECT C21 4 C14 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 N13 C20 H191 H192 CONECT C15 4 C14 N17 H151 H152 CONECT N17 3 C15 C22 H17 CONECT C22 3 N17 O1 C25 CONECT O1 1 C22 CONECT C25 3 C22 C27 C23 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C26 H28 CONECT C26 3 C28 C24 H26 CONECT C24 3 C26 C23 H24 CONECT C23 3 C25 C24 H23 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 END HET FPB 54 HETNAM FPB N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYR HETNAM 2 FPB ROLIDIN-2-YL}METHYL)BENZAMIDE FORMUL FPB C22 H26 F1 N3 O2 RESIDUE FPC 31 CONECT O6 2 C6 P CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C2 4 C1 O2 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET FPC 31 HETNAM FPC D-FRUCTOSE-6-PHOSPHATE (OPEN FORM) FORMUL FPC C6 H15 O9 P1 RESIDUE FPD 54 CONECT O4 1 C11 CONECT C11 3 O4 N2 C10 CONECT N2 3 C11 C5 HN2 CONECT C5 4 N2 C6 C4 O5 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C10 HN1 CONECT C10 4 C11 N1 O7 C9 CONECT O7 2 C10 HO7 CONECT C4 4 C5 O3 C1 H4 CONECT O3 2 C4 HO3 CONECT C1 4 C4 C3 O2 C2 CONECT C3 4 C1 H31 H32 H33 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT O5 2 C5 C7 CONECT C7 4 O5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C10 C8 C12 H9 CONECT C12 4 C9 S1 H121 H122 CONECT S1 2 C12 C CONECT C 3 S1 C54 C50 CONECT C54 3 C C53 H54 CONECT C53 3 C54 C13 C52 CONECT C13 3 C53 O8 H13 CONECT O8 1 C13 CONECT C52 3 C53 C51 H52 CONECT C51 3 C52 C50 H51 CONECT C50 3 C C51 H50 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HO7 1 O7 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H54 1 C54 CONECT H13 1 C13 CONECT H52 1 C52 CONECT H51 1 C51 CONECT H50 1 C50 END HET FPD 54 HETNAM FPD 5A-(3-FORMYLPHENYLSULFANYL)-DIHYDROBICYCLOMYCIN FORMUL FPD C19 H24 N2 O8 S1 RESIDUE FPE 17 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2' C2 CONECT O2' 1 C1 CONECT C2 4 C1 O5 C3 H2 CONECT O5 2 C2 P1 CONECT P1 4 O5 O2 O3 O4 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT C3 4 C2 F1 H31 H32 CONECT F1 1 C3 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 END HET FPE 17 HETNAM FPE 3-FLUORO-2-(PHOSPHONOOXY)PROPANOIC ACID FORMUL FPE C3 H6 F1 O6 P1 RESIDUE FPG 43 CONECT C9 4 C7 H91 H92 H93 CONECT C7 4 C9 C6 C8 H7 CONECT C6 4 C7 C5 H61 H62 CONECT C8 4 C7 H81 H82 H83 CONECT C2 4 C1 F C3 H2 CONECT C1 4 C2 H11 H12 H13 CONECT C10 4 C3 H101 H102 H103 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT F 1 C2 CONECT C3 4 C2 C10 C4 O1 CONECT O1 2 C3 PA CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT O1B 2 PB HO1B CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H7 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO1B 1 O1B END HET FPG 43 HETNAM FPG (1S)-1-[(1R)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROG HETNAM 2 FPG EN DIPHOSPHATE FORMUL FPG C10 H23 F1 O7 P2 RESIDUE FPH 35 CONECT O12 2 N07 H12 CONECT N07 3 O12 C01 C13 CONECT C01 3 N07 C06 C02 CONECT C06 3 C01 C05 H06 CONECT C05 3 C06 C04 H05 CONECT C04 3 C05 N03 H04 CONECT N03 2 C04 C02 CONECT C02 3 C01 N03 C08 CONECT C08 3 C02 C24 C13 CONECT C24 3 C08 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 F32 C28 CONECT F32 1 C27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C13 3 N07 C08 C14 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 N17 H18 CONECT N17 2 C18 C16 CONECT C16 3 N17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H12 1 O12 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 END HET FPH 35 HETSYN FPH 3-(4-FLUOROPHENYL)-1-HYDROXY-2-(PYRIDIN-4-YL)-1H-PYRROL HETSYN 2 FPH O[3,2-B]PYRIDINE HETNAM FPH 3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B]PYRI HETNAM 2 FPH DIN-1-OL FORMUL FPH C18 H12 F1 N3 O1 RESIDUE FPI 19 CONECT N 3 C2 C6 C7 CONECT C2 4 N C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N C5 H61 H62 CONECT C7 3 N O H7 CONECT O 1 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 END HET FPI 19 HETNAM FPI N-FORMYLPIPERIDINE FORMUL FPI C6 H11 N1 O1 RESIDUE FPN 13 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT F1 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 END HET FPN 13 HETNAM FPN 4-FLUOROPHENOL FORMUL FPN C6 H5 F1 O1 RESIDUE FPO 5 CONECT P 4 O1 O2 O3 F CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P CONECT F 1 P END HET FPO 5 HETNAM FPO FLUORO-PHOSPHITE ION FORMUL FPO F1 O3 P1 2- RESIDUE FPP 52 CONECT C1 4 O1 C2 H11 H12A CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET FPP 52 HETNAM FPP FARNESYL DIPHOSPHATE FORMUL FPP C15 H28 O7 P2 RESIDUE FPR 21 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET FPR 21 HETNAM FPR PROPYLBENZENE FORMUL FPR C9 H12 RESIDUE FPS 52 CONECT C1 4 S1 C2 H11 H12A CONECT S1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C9 4 C8 H91 H92 H93 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT PA 4 S1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H2A 1 O2A CONECT H1B 1 O1B CONECT H3B 1 O3B END HET FPS 52 HETSYN FPS FARNESYL THIOPYROPHOSPHATE HETNAM FPS S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHY HETNAM 2 FPS DROGEN THIODIPHOSPHATE FORMUL FPS C15 H28 O6 P2 S1 RESIDUE FPT 40 CONECT C1 3 N2 C6 N8 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 2 C4 N7 CONECT N7 1 C7 CONECT N8 3 C1 C9 HN8 CONECT C9 3 N8 S9 N10 CONECT S9 1 C9 CONECT N10 3 C9 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O17 CONECT C18 3 C13 C17 F18 CONECT O17 2 C17 CA CONECT CA 4 O17 CB HA1 HA2 CONECT CB 4 CA HB1 HB2 HB3 CONECT F18 1 C18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB END HET FPT 40 HETNAM FPT N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOME HETNAM 2 FPT THYL-PYRIDYL]-THIOUREA FORMUL FPT C16 H16 F1 N5 O1 S1 RESIDUE FPY 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 F5 C6 CONECT F5 1 C5 CONECT C6 3 N1 C5 H6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 END HET FPY 14 HETSYN FPY 5-FLUORO-4-(S)-HYDROXY-3,4-DIHYDROPYRIMIDINE HETNAM FPY (4S)-5-FLUORO-4-HYDROXY-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE FORMUL FPY C4 H5 F1 N2 O2 RESIDUE FQP 29 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A F1 F2 F3 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A H4A1 H4A2 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A1 CONECT C7A 4 C5A O1 H7A1 H7A2 CONECT O2 2 P1 HO21 CONECT P1 4 O2 O1 O3 O CONECT O1 2 C7A P1 CONECT O3 1 P1 CONECT O 2 P1 P2 CONECT P2 4 O O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO51 CONECT O6 2 P2 HO61 CONECT F1 1 CM2 CONECT F2 1 CM2 CONECT F3 1 CM2 CONECT H4A1 1 N4A CONECT H4A2 1 N4A CONECT H6A1 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HO21 1 O2 CONECT HO51 1 O5 CONECT HO61 1 O6 END HET FQP 29 HETNAM FQP 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYR HETNAM 2 FQP OPHOSPHATE FORMUL FQP C6 H8 F3 N3 O7 P2 RESIDUE FR0 40 CONECT N1 2 C2 C5 CONECT C2 3 N1 C3 C6 CONECT C3 3 C2 N4 C9 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 N10 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C3 C8 H9 CONECT N10 3 C5 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 S15 C18 CONECT S15 2 C12 C16 CONECT C16 3 S15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C16 N20 C23 CONECT N20 2 C19 C21 CONECT C21 3 N20 S22 N26 CONECT S22 2 C21 C23 CONECT C23 3 C19 S22 H23 CONECT N26 2 C21 C27 CONECT C27 3 N26 N28 N29 CONECT N28 3 C27 H281 H282 CONECT N29 3 C27 H291 H292 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H291 1 N29 CONECT H292 1 N29 END HET FR0 40 HETSYN FR0 FR117016 HETNAM FR0 N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-THIENYL HETNAM 2 FR0 )-1,3-THIAZOL-2-YL)GUANIDINE FORMUL FR0 C16 H15 N7 S2 RESIDUE FR1 73 CONECT C1 3 C2 C9 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 N5 O6 CONECT N5 3 C4 C37 HN5 CONECT O6 1 C4 CONECT C7 3 C3 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C17 H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 3 C13 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C23 CONECT C20 4 N19 C21 C24 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 N19 C22 H231 H232 CONECT C24 3 C20 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 H26 CONECT C27 4 N26 C28 C31 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT C31 3 C27 O32 C33 CONECT O32 1 C31 CONECT C33 4 C31 F34 F35 F36 CONECT F34 1 C33 CONECT F35 1 C33 CONECT F36 1 C33 CONECT C37 4 N5 C38 H371 H372 CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HN5 1 N5 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 O40 END HET FR1 73 HETNAM FR1 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL HETNAM 2 FR1 -2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2 HETNAM 3 FR1 -METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID FORMUL FR1 C26 H33 F3 N4 O7 RESIDUE FR2 36 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 HO CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C22 3 C19 C25 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C22 C28 H29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET FR2 36 HETSYN FR2 FR221647 HETNAM FR2 1-((1R)-1-(HYDROXYMETHYL)-3-PHENYLPROPYL)-1H-IMIDAZOLE- HETNAM 2 FR2 4-CARBOXAMIDE FORMUL FR2 C14 H17 N3 O2 RESIDUE FR3 42 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C22 3 C19 C25 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C2 CONECT C29 3 C22 C28 C4 CONECT C2 3 C28 C6 H2 CONECT C4 3 C29 C7 H4 CONECT C6 3 C2 C7 H6 CONECT C7 3 C4 C6 H7 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET FR3 42 HETSYN FR3 FR230513 HETNAM FR3 1-((1R)-1-(HYDROXYMETHYL)-3-(1-NAPHTHYL)PROPYL)-1H-IMID HETNAM 2 FR3 AZOLE-4-CARBOXAMIDE FORMUL FR3 C18 H19 N3 O2 RESIDUE FR4 60 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 N22 H191 H192 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N1 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 C2 HN1 CONECT C2 3 N1 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 C6 H41 H42 CONECT C6 4 C4 C11 H61 H62 CONECT C7 3 C11 C15 H7 CONECT C11 3 C6 C7 C9 CONECT C9 3 C11 C12 H9 CONECT C12 3 C9 C10 H12 CONECT C10 3 C12 C15 H10 CONECT C15 3 C7 C10 H2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H2 1 C15 END HET FR4 60 HETSYN FR4 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPYL)AMINO]- HETSYN 2 FR4 1H-INDOL-1-YL}-1H-IMIDAZOLE-4-CARBOXAMIDE, FR233624 HETNAM FR4 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMIN HETNAM 2 FR4 O]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR4 C25 H27 N5 O3 RESIDUE FR5 66 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15O CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 N22 H191 H192 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N1 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 C2 HN1 CONECT C2 3 N1 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 C6 H41 H42 CONECT C6 4 C4 C12 H61 H62 CONECT C9 3 C15 C17 H9 CONECT C15 3 C9 C10 H15 CONECT C10 3 C15 C16 N11 CONECT C16 3 C10 C11 N13 CONECT C11 3 C16 C17 H11 CONECT C17 3 C9 C11 H17 CONECT N11 2 C10 C12 CONECT C12 3 C6 N11 N13 CONECT N13 3 C16 C12 C7 CONECT C7 4 N13 H71 H72 H73 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15O 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET FR5 66 HETSYN FR5 FR235999 HETNAM FR5 1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMI HETNAM 2 FR5 DAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IM HETNAM 3 FR5 IDAZOLE-4-CARBOXAMIDE FORMUL FR5 C27 H29 N7 O3 RESIDUE FR6 45 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 C9 H14 CONECT O15 2 C14 HO CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C22 3 C19 C25 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C2 CONECT C29 3 C22 C28 C4 CONECT C2 3 C28 C6 H2 CONECT C4 3 C29 C7 H4 CONECT C6 3 C2 C7 H6 CONECT C7 3 C4 C6 H7 CONECT C9 4 C14 H91 H92 H93 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET FR6 45 HETSYN FR6 FR233623 HETNAM FR6 1-{(1R,2S)-2-HYDROXY-1-[2-(1-NAPHTHYL)ETHYL]PROPYL}-1H- HETNAM 2 FR6 IMIDAZOLE-4-CARBOXAMIDE FORMUL FR6 C19 H21 N3 O2 RESIDUE FR7 39 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 C9 H14 CONECT O15 2 C14 HO CONECT C18 4 C13 C2 H181 H182 CONECT C2 4 C18 C22 H21 H22 CONECT C22 3 C2 C25 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 CL1 CONECT C29 3 C22 C28 CL2 CONECT CL1 1 C28 CONECT CL2 1 C29 CONECT C9 4 C14 H91 H92 H93 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET FR7 39 HETSYN FR7 FR239087 HETNAM FR7 1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPR HETNAM 2 FR7 OPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR7 C15 H17 Cl2 N3 O2 RESIDUE FR8 66 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 N22 H191 H192 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N1 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 C2 HN1 CONECT C2 3 N1 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 C6 H41 H42 CONECT C6 4 C4 C16 H61 H62 CONECT C7 3 C11 C15 H7 CONECT C11 3 C7 C9 C17 CONECT C9 3 C11 C12 H9 CONECT C12 3 C9 C10 H12 CONECT C10 3 C12 C15 H10 CONECT C15 3 C7 C10 H2 CONECT C16 4 C6 C17 H161 H162 CONECT C17 4 C11 C16 H171 H172 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H2 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 END HET FR8 66 HETSYN FR8 FR235380 HETNAM FR8 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMIN HETNAM 2 FR8 O]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR8 C27 H31 N5 O3 RESIDUE FR9 59 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 N22 H191 H192 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N1 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 C2 HN1 CONECT C2 3 N1 O1 N3 CONECT O1 1 C2 CONECT N3 3 C2 C6 HN3 CONECT C6 4 N3 C11 H61 H62 CONECT C7 3 C11 C15 H7 CONECT C11 3 C6 C7 C9 CONECT C9 3 C11 C12 H9 CONECT C12 3 C9 C10 H12 CONECT C10 3 C12 C15 H10 CONECT C15 3 C7 C10 H2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H2 1 C15 END HET FR9 59 HETSYN FR9 FR236913 HETNAM FR9 1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1- HETNAM 2 FR9 YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR9 C24 H26 N6 O3 RESIDUE FRA 54 CONECT C22 4 C1 H221 H222 H223 CONECT C1 3 C22 O3 N1 CONECT O3 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 N5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N5 3 C5 C11 C8 CONECT C11 3 N5 C10 O11 CONECT C10 4 C11 C9 C12 H10 CONECT C9 4 C10 C8 C15 H9 CONECT C8 3 N5 C9 O8 CONECT O11 1 C11 CONECT O8 1 C8 CONECT C12 4 C10 C17 C13 H12 CONECT C17 4 C12 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C14 4 C13 C15 H141 H142 CONECT C13 4 C12 C14 H131 H132 CONECT C15 4 C9 C16 C14 N15 CONECT N15 3 C15 C18 HN5 CONECT C18 3 N15 O18 O19 CONECT O18 1 C18 CONECT O19 2 C18 C19 CONECT C19 4 O19 C20 H191 H192 CONECT C20 3 C19 O20 O21 CONECT O20 1 C20 CONECT O21 2 C20 HO1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN5 1 N15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO1 1 O21 END HET FRA 54 HETNAM FRA [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2. HETNAM 2 FRA 2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID FORMUL FRA C21 H23 N3 O7 RESIDUE FRB 69 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 HN31 HN32 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C12 H5 CONECT C6 4 C5 C7 C11 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C6 C10 H111 H112 CONECT C12 3 C5 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C16 H151 H152 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C23 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C23 4 N18 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C20 C22 C24 H21 CONECT C24 3 C21 N25 C28 CONECT N25 3 C24 N26 H25 CONECT N26 2 N25 C27 CONECT C28 3 C24 C27 H28 CONECT C27 3 N26 C28 C29 CONECT C29 3 C27 C34 C30 CONECT C34 3 C29 CL36 C33 CONECT CL36 1 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C34 C32 CL35 CONECT CL35 1 C33 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H25 1 N25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 END HET FRB 69 HETSYN FRB SP2456 HETNAM FRB 2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZO HETNAM 2 FRB L-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAM HETNAM 3 FRB IDE FORMUL FRB C25 H33 Cl2 N7 O2 RESIDUE FRC 46 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 C9 H14 CONECT O15 2 C14 HO CONECT C18 4 C13 C2 H181 H182 CONECT C2 4 C18 O1 H21 H22 CONECT C9 4 C14 H91 H92 H93 CONECT O1 2 C2 C19 CONECT C11 3 C17 C6 H11 CONECT C17 3 C11 C12 H17 CONECT C12 3 C17 C4 C7 CONECT C4 3 C12 C15 C10 CONECT C15 3 C4 C6 H15 CONECT C6 3 C11 C15 H6 CONECT C7 3 C12 C16 H7 CONECT C16 3 C7 C19 H16 CONECT C19 3 O1 C16 C10 CONECT C10 3 C4 C19 H10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H16 1 C16 CONECT H10 1 C10 END HET FRC 46 HETSYN FRC FR247581 HETNAM FRC 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}- HETNAM 2 FRC 1H-IMIDAZONE-4-CARBOXAMIDE FORMUL FRC C19 H21 N3 O3 RESIDUE FRD 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA HC1 HC2 HC3 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET FRD 23 HETNAM FRD 1-PHENYL-2-AMINOPROPANE FORMUL FRD C9 H13 N1 RESIDUE FRE 106 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H4 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H3 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1' CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H2 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B HO7 CONECT O8A 2 P3B HO8 CONECT O9A 1 P3B CONECT C4B 4 C3B O4B C5B H4' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H11 H12 H13 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C9 CONECT C1 3 C2 C6 O12 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 H6 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O13 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 S1P C8 O10 CONECT O10 1 C9 CONECT O11 2 C2 H111 CONECT O12 2 C1 H112 CONECT O13 2 C6 C13 CONECT C13 4 O13 H131 H132 H133 CONECT H4 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H3 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H2 1 O2B CONECT H3' 1 C3B CONECT HO7 1 O7A CONECT HO8 1 O8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO2 1 O2A CONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H11 1 CDP CONECT H12 1 CDP CONECT H13 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT H1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H6 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 O11 CONECT H112 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET FRE 106 HETNAM FRE FERULOYL COENZYME A FORMUL FRE C31 H44 N7 O20 P3 S1 RESIDUE FRF 44 CONECT N 3 C1A HN1 HN2 CONECT C1A 4 N CT CB H1A CONECT CT 4 C1A N1 HTC1 HTC2 CONECT CB 4 C1A CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 CT C2A H1 CONECT C2A 4 N1 CT1 CB1 H2A CONECT CT1 3 C2A O OXT CONECT O 1 CT1 CONECT CB1 4 C2A CG1 HB11 HB12 CONECT CG1 3 CB1 CD3 CD4 CONECT CD3 3 CG1 CE3 HD3 CONECT CD4 3 CG1 CE4 HD4 CONECT CE3 3 CD3 CZ1 HE3 CONECT CE4 3 CD4 CZ1 HE4 CONECT CZ1 3 CE3 CE4 HZ1 CONECT OXT 2 CT1 HXT CONECT HN1 1 N CONECT HN2 1 N CONECT H1A 1 C1A CONECT HTC1 1 CT CONECT HTC2 1 CT CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT H2A 1 C2A CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HZ1 1 CZ1 CONECT HXT 1 OXT END HET FRF 44 HETNAM FRF PHE-REDUCED-PHE FORMUL FRF C18 H22 N2 O2 RESIDUE FRG 63 CONECT N33 2 C31 H33 CONECT C31 3 N33 N32 N29 CONECT N32 3 C31 H321 H322 CONECT N29 3 C31 C30 C28 CONECT C30 4 N29 C24 H301 H302 CONECT C28 4 N29 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C24 H261 H262 CONECT C24 4 C30 C26 C23 H24 CONECT C23 4 C24 C22 H231 H232 CONECT C22 3 C23 O25 N21 CONECT O25 1 C22 CONECT N21 3 C22 C16 H21 CONECT C16 4 N21 C17 C15 H16 CONECT C17 3 C16 O19 O18 CONECT O19 1 C17 CONECT O18 2 C17 C20 CONECT C20 4 O18 H201 H202 H203 CONECT C15 4 C16 C12 H151 H152 CONECT C12 3 C15 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 2 C9 C7 CONECT C7 2 C8 C4 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H33 1 N33 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H21 1 N21 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET FRG 63 HETSYN FRG (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHY HETSYN 2 FRG L]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER HETNAM FRG 2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-P HETNAM 2 FRG HENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER FORMUL FRG C26 H30 N4 O3 RESIDUE FRH 82 CONECT O45 1 C26 CONECT C26 3 O45 C25 N2 CONECT C25 4 C26 C32 N5 H25 CONECT C32 4 C25 C36 H321 H322 CONECT C36 4 C32 C38 C37 H36 CONECT C38 4 C36 H381 H382 H383 CONECT C37 4 C36 H371 H372 H373 CONECT N5 3 C25 C17 HN5 CONECT C17 3 N5 N4 N1 CONECT N4 3 C17 HN41 HN42 CONECT N1 2 C17 HN1 CONECT N2 3 C26 C28 HN2 CONECT C28 4 N2 C14 H281 H282 CONECT C14 3 C28 O44 N6 CONECT O44 1 C14 CONECT N6 3 C14 C22 C29 CONECT C22 4 N6 C15 H221 H222 CONECT C15 4 C22 C19 H151 H152 CONECT C19 4 C15 C27 C23 H19 CONECT C27 4 C19 C29 H271 H272 CONECT C29 4 N6 C27 H291 H292 CONECT C23 3 C19 C11 N3 CONECT C11 3 C23 C13 H11 CONECT C13 3 C11 N7 C24 CONECT N7 2 C13 N3 CONECT N3 3 C23 N7 C34 CONECT C34 4 N3 H341 H342 H343 CONECT C24 3 C13 C10 C21 CONECT C10 3 C24 C33 H10 CONECT C21 3 C24 CL8 C16 CONECT CL8 1 C21 CONECT C16 3 C21 CL9 C30 CONECT CL9 1 C16 CONECT C30 3 C16 C33 O43 CONECT C33 3 C10 C30 H33 CONECT O43 2 C30 C35 CONECT C35 4 O43 C18 H351 H352 CONECT C18 3 C35 C39 O42 CONECT C39 3 C18 C12 H39 CONECT O42 2 C18 C31 CONECT C31 3 O42 C12 C20 CONECT C12 3 C39 C31 H12 CONECT C20 3 C31 O40 O41 CONECT O40 2 C20 H40 CONECT O41 1 C20 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H11 1 C11 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H10 1 C10 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H39 1 C39 CONECT H12 1 C12 CONECT H40 1 O40 END HET FRH 82 HETNAM FRH 5-[2,3-DICHLORO-4-(5-{1-[2-(2-GUANIDINO-4-METHYL-PENTAN HETNAM 2 FRH OYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H-PYRAZOL-3 HETNAM 3 FRH -YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID FORMUL FRH C30 H37 Cl2 N7 O6 RESIDUE FRI 89 CONECT O47 1 C30 CONECT C30 3 O47 C29 N2 CONECT C29 4 C30 N3 H291 H292 CONECT N3 3 C29 C27 HN3 CONECT C27 3 N3 O46 C26 CONECT O46 1 C27 CONECT C26 4 C27 C41 N7 H26 CONECT C41 4 C26 C32 H411 H412 CONECT C32 4 C41 C37 C36 H32 CONECT C37 4 C32 H371 H372 H373 CONECT C36 4 C32 H361 H362 H363 CONECT N7 3 C26 C24 HN7 CONECT C24 3 N7 N5 N4 CONECT N5 2 C24 HN5 CONECT N4 3 C24 HN41 HN42 CONECT N2 3 C30 C31 C43 CONECT C31 4 N2 C39 H311 H312 CONECT C39 4 C31 C19 H391 H392 CONECT C19 4 C39 C21 C23 H19 CONECT C21 4 C19 C43 H211 H212 CONECT C43 4 N2 C21 H431 H432 CONECT C23 3 C19 N8 C13 CONECT N8 3 C23 C38 N6 CONECT C38 4 N8 H381 H382 H383 CONECT N6 2 N8 C14 CONECT C13 3 C23 C14 H13 CONECT C14 3 N6 C13 C11 CONECT C11 3 C14 C15 C34 CONECT C15 3 C11 C17 H15 CONECT C17 3 C15 C20 H17 CONECT C20 3 C17 C33 O45 CONECT C33 3 C20 C34 CL9 CONECT C34 3 C11 C33 CL10 CONECT CL10 1 C34 CONECT CL9 1 C33 CONECT O45 2 C20 C40 CONECT C40 4 O45 C22 H401 H402 CONECT C22 3 C40 C28 C16 CONECT C28 3 C22 C25 H28 CONECT C25 3 C28 C35 H25 CONECT C35 3 C25 C18 N1 CONECT C18 3 C35 C16 H18 CONECT C16 3 C22 C18 H16 CONECT N1 3 C35 C12 HN1 CONECT C12 3 N1 O44 C42 CONECT O44 1 C12 CONECT C42 4 C12 H421 H422 H423 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN3 1 N3 CONECT H26 1 C26 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HN7 1 N7 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET FRI 89 HETSYN FRI SP4160 HETNAM FRI 2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-ACET HETNAM 2 FRI YLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-2H-PYR HETNAM 3 FRI AZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE FORMUL FRI C33 H42 Cl2 N8 O4 RESIDUE FRJ 60 CONECT O36 1 S33 CONECT S33 4 O36 O35 N34 C30 CONECT O35 1 S33 CONECT N34 3 S33 C37 H34 CONECT C37 3 N34 N38 S41 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H39 CONECT C40 3 C39 S41 H40 CONECT S41 2 C37 C40 CONECT C30 3 S33 C31 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C27 H32 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C32 C28 N16 CONECT N16 3 C27 S15 H16 CONECT S15 4 N16 O17 O18 C2 CONECT O17 1 S15 CONECT O18 1 S15 CONECT C2 3 S15 C1 C3 CONECT C1 3 C2 C4 H1 CONECT C3 3 C2 C6 H3 CONECT C6 3 C3 O7 C5 CONECT O7 2 C6 C8 CONECT C5 3 C6 C4 C9 CONECT C4 3 C1 C5 H4 CONECT C9 3 C5 C8 C10 CONECT C8 3 O7 C9 C13 CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C10 3 C9 O12 C11 CONECT O12 1 C10 CONECT C11 3 C10 C19 C23 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 BR26 C21 CONECT BR26 1 C20 CONECT C21 3 C20 O25 C22 CONECT O25 2 C21 H25 CONECT C22 3 C21 C23 BR24 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C22 CONECT H34 1 N34 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H16 1 N16 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H19 1 C19 CONECT H25 1 O25 CONECT H23 1 C23 END HET FRJ 60 HETNAM FRJ 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6- HETNAM 2 FRJ SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE FORMUL FRJ C26 H19 Br2 N3 O7 S3 RESIDUE FRK 49 CONECT C1 3 S2 N5 N7 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 N5 C21 CONECT N5 2 C1 C4 CONECT C6 3 C3 C31 C35 CONECT N7 3 C1 C8 HN7 CONECT C8 3 N7 C9 O10 CONECT C9 4 C8 C11 H91 H92 CONECT O10 1 C8 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 H181 H182 H183 CONECT C21 3 C4 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 O40 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C31 3 C6 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 O41 CONECT C34 3 C33 C35 H34 CONECT C35 3 C6 C34 H35 CONECT O40 2 C24 H40 CONECT O41 2 C33 H41 CONECT HN7 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H40 1 O40 CONECT H41 1 O41 END HET FRK 49 HETSYN FRK FR104783 HETNAM FRK N-[4,5-BIS(4-HYDROXYPHENYL)-1,3-THIAZOL-2-YL]HEXANAMIDE FORMUL FRK C21 H22 N2 O3 S1 RESIDUE FRL 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL7 CONECT CL7 1 C6 CONECT C8 3 C3 N9 O12 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 C13 CONECT C11 3 C10 O12 C16 CONECT O12 2 C8 C11 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 N22 H19 CONECT C20 4 C19 O21 C23 H20 CONECT O21 2 C20 H21 CONECT N22 3 C19 C24 C27 CONECT C23 4 C20 H231 H232 H233 CONECT C24 3 N22 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 C28 CONECT C27 3 N22 C26 H27 CONECT C28 3 C26 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 O21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 END HET FRL 51 HETSYN FRL FR266364 HETNAM FRL 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL HETNAM 2 FRL ]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FRL C22 H21 Cl1 N4 O3 RESIDUE FRM 52 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N10 2 C3 C11 CONECT C11 3 N10 N12 C17 CONECT N12 3 C11 C13 H12 CONECT C13 3 C4 N12 O14 CONECT O14 1 C13 CONECT C17 4 C11 C20 H171 H172 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 N26 H231 H232 CONECT N26 3 C23 C29 C33 CONECT C29 4 N26 C30 H291 H292 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C40 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N26 C32 H331 H332 CONECT C40 3 C31 C42 C46 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 F1 CONECT C45 3 C44 C46 H45 CONECT C46 3 C40 C45 H46 CONECT C7 4 C2 H71 H72 H73 CONECT F1 1 C44 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 N12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET FRM 52 HETNAM FRM 2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PR HETNAM 2 FRM OPYL}-8-METHYL-4(3H)-QUINAZOLINONE FORMUL FRM C23 H24 F1 N3 O1 RESIDUE FRN 171 CONECT N 4 CA HN1A HN2A HN3A CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C C1 HN1 CONECT C1 4 N1 C11 C21 H1 CONECT C11 3 C1 O3 N2 CONECT O3 1 C11 CONECT C21 4 C1 O12 C31 H21 CONECT O12 2 C21 C35 CONECT C31 4 C21 H311 H312 H313 CONECT N2 3 C11 C2 HN2 CONECT C2 4 N2 C12 C22 H4 CONECT C12 3 C2 O4 N3 CONECT O4 1 C12 CONECT C22 4 C2 CG H221 H222 CONECT CG 4 C22 CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N3 3 C12 C3 HN3 CONECT C3 4 N3 C13 C23 H3 CONECT C13 3 C3 O5 N4 CONECT O5 1 C13 CONECT C23 4 C3 C32 H231 H232 CONECT C32 4 C23 CD H321 H322 CONECT CD 4 C32 CE HD1 HD2 CONECT CE 4 CD NZ HE1A HE2A CONECT NZ 3 CE C20 HNZ CONECT N4 3 C13 C4 HN4 CONECT C4 4 N4 C14 C24 H5 CONECT C14 3 C4 O6 N5 CONECT O6 1 C14 CONECT C24 4 C4 C33 H241 H242 CONECT C33 3 C24 C38 C40 CONECT C38 3 C33 CE1 H38 CONECT C40 3 C33 CE2 H40 CONECT CE1 3 C38 CZ H11 CONECT CE2 3 C40 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N5 3 C14 C5 C42 CONECT C5 4 N5 C15 C25 H12 CONECT C15 3 C5 O7 N6 CONECT O7 1 C15 CONECT C25 4 C5 C34 H251 H252 CONECT C34 4 C25 C42 H341 H342 CONECT C42 4 N5 C34 H421 H422 CONECT N6 3 C15 C6 HN6 CONECT C6 4 N6 C16 C26 H6 CONECT C16 3 C6 O8 N7 CONECT O8 1 C16 CONECT C26 4 C6 OG H261 H262 CONECT OG 2 C26 C37 CONECT N7 3 C16 C7 HN7 CONECT C7 4 N7 C17 C27 H7 CONECT C17 3 C7 O9 N8 CONECT O9 1 C17 CONECT C27 4 C7 C35 H271 H272 CONECT C35 3 O12 C27 OD1 CONECT OD1 1 C35 CONECT N8 3 C17 C8 HN8 CONECT C8 4 N8 C18 C28 H8 CONECT C18 3 C8 O10 N9 CONECT O10 1 C18 CONECT C28 4 C8 C36 H281 H282 CONECT C36 3 C28 C39 C41 CONECT C39 3 C36 NE1 H39 CONECT C41 3 C36 C43 CE3 CONECT NE1 3 C39 C43 HE1 CONECT C43 3 C41 NE1 CZ2 CONECT CE3 3 C41 CZ3 HE3 CONECT CZ2 3 C43 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT N9 3 C18 C9 HN9 CONECT C9 4 N9 C19 C29 H9 CONECT C19 3 C9 O11 N10 CONECT O11 1 C19 CONECT C29 4 C9 C37 H291 H292 CONECT C37 3 OG C29 OD2 CONECT OD2 1 C37 CONECT N10 3 C19 C10 H10 CONECT C10 4 N10 C30 C44 H2 CONECT C20 3 NZ O13 C44 CONECT O13 1 C20 CONECT C30 3 C10 O1 O2 CONECT O1 2 C30 HO1 CONECT O2 1 C30 CONECT C44 4 C10 C20 H441 H442 CONECT HN1A 1 N CONECT HN2A 1 N CONECT HN3A 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H21 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN2 1 N2 CONECT H4 1 C2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN3 1 N3 CONECT H3 1 C3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HNZ 1 NZ CONECT HN4 1 N4 CONECT H5 1 C4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H11 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H12 1 C5 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HN6 1 N6 CONECT H6 1 C6 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HN7 1 N7 CONECT H7 1 C7 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN8 1 N8 CONECT H8 1 C8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H39 1 C39 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HN9 1 N9 CONECT H9 1 C9 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H10 1 N10 CONECT H2 1 C10 CONECT HO1 1 O1 CONECT H441 1 C44 CONECT H442 1 C44 END HET FRN 171 HETNAM FRN 24-(2-AMINO-3-HYDROXYBUTANOYLAMINO)-32-(INDOL-2-YLMETHY HETNAM 2 FRN L)-25-METHYL-21-(2-METHYLPROPYL)-3,8,14,17,20,23,27,30, HETNAM 3 FRN 33,35,39, 45-DODECAOXO-15-BENZYL-4,26-DIOXA-7,13,16,19, HETNAM 4 FRN 22,31,34,36,40,46-DECAAZATETRACYCLO[16.16.10.2<6,29>.0< HETNAM 5 FRN 9,13>]HEXATETRACONTANE-37-CARBOXYLIC ACID FORMUL FRN C60 H80 N13 O18 1+ RESIDUE FRO 33 CONECT C8 4 C9 C7 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C7 CONECT C7 4 C8 O11 C5 H7 CONECT C5 3 C7 S6 C4 CONECT S6 2 C5 C2 CONECT C4 3 C5 C12 N3 CONECT C12 3 C4 O13 O14 CONECT O13 1 C12 CONECT O14 1 C12 CONECT N3 3 C4 C2 C15 CONECT C2 4 S6 N3 C1 H2 CONECT C1 4 C2 C15 C17 H1 CONECT C15 3 N3 C1 O16 CONECT O16 1 C15 CONECT C17 4 C1 C18 O19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT O19 2 C17 H19 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 O19 END HET FRO 33 HETSYN FRO FAROM HETNAM FRO (5R,6S)-6-[(1R)-1-HYDROXYETHYL]-7-OXO-3-[(2R)-TETRAHYDR HETNAM 2 FRO OFURAN-2-YL]-4-THIA-1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CAR HETNAM 3 FRO BOXYLATE FORMUL FRO C12 H14 N1 O5 S1 1- RESIDUE FRP 82 CONECT C31 3 C30 C32 H31 CONECT C30 3 C31 C29 H30 CONECT C28 3 C33 C29 H28 CONECT C27 3 C26 C22 H27 CONECT C26 3 C27 C25 N3 CONECT C24 3 C23 C25 H24 CONECT C23 3 C24 C22 F1 CONECT C22 3 C27 C23 H22 CONECT C16 4 C15 C18 N4 H16 CONECT C17 4 C15 C32 H171 H172 CONECT C20 3 N3 O3 C19 CONECT C15 4 C16 C17 N2 H15 CONECT C12 3 C5 N2 O2 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C10 H141 H142 H143 CONECT C11 4 C13 C8 H111 H112 CONECT C10 4 C14 C9 H101 H102 CONECT C9 4 C10 N1 H91 H92 CONECT C8 4 C11 N1 H81 H82 CONECT C7 3 C3 O1 N1 CONECT C4 3 C5 C3 H4 CONECT C5 3 C12 C4 C6 CONECT C6 3 C5 C1 H6 CONECT C3 3 C7 C4 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT F1 1 C23 CONECT C25 3 C26 C24 H25 CONECT N3 3 C26 C20 HN3 CONECT O3 1 C20 CONECT C19 4 C20 C21 C18 H19 CONECT C21 4 C19 H211 H212 H213 CONECT C18 4 C16 C19 H181 H182 CONECT N4 3 C16 HN41 HN42 CONECT C32 3 C31 C17 C33 CONECT C33 3 C28 C32 H33 CONECT C29 3 C30 C28 H29 CONECT N2 3 C15 C12 HN2 CONECT O2 1 C12 CONECT O1 1 C7 CONECT N1 3 C9 C8 C7 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H15 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H25 1 C25 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H33 1 C33 CONECT H29 1 C29 CONECT HN2 1 N2 END HET FRP 82 HETNAM FRP N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL HETNAM 2 FRP -6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE FORMUL FRP C33 H41 F1 N4 O3 RESIDUE FRQ 53 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 F53 CONECT C6 3 C1 C5 H6 CONECT N10 3 C3 C11 C16 CONECT C11 3 N10 N12 O15 CONECT N12 3 C11 C13 H12 CONECT C13 3 C4 N12 O14 CONECT O14 1 C13 CONECT O15 1 C11 CONECT C16 4 N10 C17 H161 H162 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 N26 H231 H232 CONECT N26 3 C23 C29 C33 CONECT C29 4 N26 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C32 C40 CONECT C32 3 C31 C33 H32 CONECT C33 4 N26 C32 H331 H332 CONECT C40 3 C31 C42 C46 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C40 C45 H46 CONECT F53 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H12 1 N12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 END HET FRQ 53 HETNAM FRQ 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUT HETNAM 2 FRQ YL]QUINAZOLINE-2,4(1H,3H)-DIONE FORMUL FRQ C23 H24 F1 N3 O2 RESIDUE FRR 48 CONECT C11 3 C2 C16 O46 CONECT C2 3 C11 C3 C26 CONECT C3 3 C2 C14 C23 CONECT C14 3 C3 C15 H14 CONECT C15 3 C14 C16 O48 CONECT C16 3 C11 C15 H16 CONECT C23 3 C3 C17 H23 CONECT C17 3 C23 C34 H17 CONECT O15 2 C26 C31 CONECT C26 3 C2 O15 O38 CONECT C31 4 O15 C18 C62 H31 CONECT C18 4 C31 C42 H181 H182 CONECT C24 4 C34 C39 O42 H24 CONECT C34 4 C17 C24 H341 H342 CONECT C39 4 C24 C40 O44 H39 CONECT C40 3 C39 C41 O40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C18 C41 H1 CONECT O38 1 C26 CONECT O40 1 C40 CONECT O42 2 C24 H42 CONECT O44 2 C39 H44 CONECT O46 2 C11 H46 CONECT O48 2 C15 C59 CONECT C59 4 O48 H591 H592 H593 CONECT C62 4 C31 H621 H622 H623 CONECT H46 1 O46 CONECT H16 1 C16 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H24 1 C24 CONECT H42 1 O42 CONECT H39 1 C39 CONECT H44 1 O44 CONECT H41 1 C41 CONECT H1 1 C42 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H31 1 C31 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 END HET FRR 48 HETNAM FRR (3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL HETNAM 2 FRR -3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8 HETNAM 3 FRR H)-DIONE FORMUL FRR C19 H22 O7 RESIDUE FRU 24 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 O5 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C2 C5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET FRU 24 HETNAM FRU FRUCTOSE FORMUL FRU C6 H12 O6 RESIDUE FRX 49 CONECT O26 1 C22 CONECT C22 3 O26 N22 C21 CONECT N22 3 C22 C24 HN22 CONECT C24 4 N22 C25 H241 H242 CONECT C25 4 C24 O25 H251 H252 CONECT O25 2 C25 HO25 CONECT C21 4 C22 N17 H211 H212 CONECT N17 3 C21 C19 C17 CONECT C19 3 N17 O19 C13 CONECT O19 1 C19 CONECT C17 3 N17 C31 C16 CONECT C31 3 C17 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C16 3 C17 C28 C15 CONECT C28 3 C29 C16 H28 CONECT C15 4 C16 C13 H151 H152 CONECT C13 4 C19 C15 N11 H13 CONECT N11 3 C13 C11 HN11 CONECT C11 3 N11 O13 C7 CONECT O13 1 C11 CONECT C7 3 C11 N8 C6 CONECT N8 3 C7 C3 HN8 CONECT C3 3 N8 C4 S2 CONECT C4 3 C3 C6 C5 CONECT C6 3 C7 C4 H6 CONECT C5 3 C4 C1 H5 CONECT S2 2 C3 C1 CONECT C1 3 C5 S2 CL CONECT CL 1 C1 CONECT HN22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO25 1 O25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT HN11 1 N11 CONECT HN8 1 N8 CONECT H6 1 C6 CONECT H5 1 C5 END HET FRX 49 HETNAM FRX (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)- HETNAM 2 FRX 2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B] HETNAM 3 FRX PYRROLE-5-CARBOXAMIDE FORMUL FRX C20 H19 Cl1 N4 O4 S1 RESIDUE FRY 42 CONECT C1 4 C5 S2 CL H1 CONECT C7 3 C6 C10 N8 CONECT C6 3 C7 C4 H6 CONECT C5 3 C1 C4 H5 CONECT C4 3 C6 C5 C3 CONECT C3 3 C4 N8 S2 CONECT C10 3 C7 N11 O13 CONECT C12 4 C14 C18 N11 H12 CONECT C16 3 C15 N17 C24 CONECT C14 4 C12 C15 H141 H142 CONECT C15 3 C16 C14 C27 CONECT C18 3 C12 O19 N17 CONECT O19 1 C18 CONECT C20 4 C21 N17 H201 H202 CONECT O22 1 C21 CONECT C21 3 C20 O22 N23 CONECT N23 3 C21 H231 H232 CONECT N17 3 C16 C18 C20 CONECT C24 3 C16 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C15 C26 H27 CONECT N11 3 C10 C12 HN11 CONECT O13 1 C10 CONECT N8 2 C7 C3 CONECT S2 2 C1 C3 CONECT CL 1 C1 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN11 1 N11 END HET FRY 42 HETNAM FRY (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRA HETNAM 2 FRY HYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5- HETNAM 3 FRY CARBOXAMIDE FORMUL FRY C18 H15 Cl1 N4 O3 S1 RESIDUE FRZ 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 N7 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 2 N3 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C22 N26 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C22 3 C10 C23 H22 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 N25 N29 CONECT N25 2 C24 N26 CONECT N26 2 C10 N25 CONECT C27 3 C23 N28 N30 CONECT N28 2 C27 N29 CONECT N29 3 C24 N28 H29 CONECT N30 3 C27 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 END HET FRZ 38 HETSYN FRZ FR180204 HETNAM FRZ 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4 HETNAM 2 FRZ -C]PYRIDAZIN-3-AMINE FORMUL FRZ C18 H13 N7 RESIDUE FS1 2 CONECT FE 1 S1 CONECT S1 1 FE END HET FS1 2 HETNAM FS1 IRON/SULFUR CLUSTER FORMUL FS1 Fe1 S1 RESIDUE FS2 9 CONECT FE5 4 FE6 S5 S6 O1 CONECT FE7 2 O9 O1 CONECT S5 2 FE5 FE6 CONECT S6 3 FE5 FE6 FE8 CONECT O8 2 FE6 FE8 CONECT O9 2 FE7 FE8 CONECT O1 3 FE5 FE7 FE8 END HET FS2 9 HETNAM FS2 FE-S-O HYBRID CLUSTER FORMUL FS2 Fe4 O3 S2 RESIDUE FS3 7 CONECT S1 2 FE1 FE2 CONECT S2 3 FE1 FE2 FE3 CONECT S3 2 FE1 FE3 CONECT S4 2 FE2 FE3 END HET FS3 7 HETNAM FS3 FE3-S4 CLUSTER FORMUL FS3 Fe3 S4 RESIDUE FS4 8 CONECT S1 3 FE1 FE2 FE4 CONECT S2 3 FE1 FE2 FE3 CONECT S3 3 FE1 FE3 FE4 CONECT S4 3 FE2 FE3 FE4 END HET FS4 8 HETNAM FS4 IRON/SULFUR CLUSTER FORMUL FS4 Fe4 S4 RESIDUE FSB 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H16C CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H19C 1 C19 END HET FSB 34 HETNAM FSB N-(2-FLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL FSB C14 H13 F1 N2 O3 S1 RESIDUE FSC 104 CONECT C1 3 C4 C2 C3 CONECT C4 3 C1 C11 C10 CONECT C11 4 C4 C18 C17 H11 CONECT C18 4 C11 H181 H182 H183 CONECT C17 4 C11 O24 H171 H172 CONECT O24 2 C17 C31 CONECT C31 3 O24 O37 C36 CONECT O37 1 C31 CONECT C36 4 C31 H361 H362 H363 CONECT C10 4 C4 C6 H101 H102 CONECT C6 4 C10 O13 C2 H6 CONECT O13 2 C6 H13 CONECT C2 4 C1 C6 C7 C5 CONECT C7 4 C2 H7C1 H7C2 H7C3 CONECT C5 3 C2 C12 H5 CONECT C12 3 C5 C20 C19 CONECT C20 4 C12 C27 C26 H20 CONECT C27 4 C20 O32 H271 H272 CONECT O32 2 C27 C38 CONECT C38 4 O32 H381 H382 H383 CONECT C26 4 C20 C25 H261 H262 CONECT C25 4 C26 C19 H251 H252 CONECT C19 4 C12 C25 C15 H19 CONECT C15 4 C19 C23 C9 H15 CONECT C23 4 C15 H231 H232 H233 CONECT C9 4 C15 O16 C3 H9 CONECT O16 2 C9 H16 CONECT C3 4 C1 C9 O8 H3 CONECT O8 2 C3 C14 CONECT C14 4 O8 O22 C21 H14 CONECT O22 2 C14 C30 CONECT C30 4 O22 C33 C35 H30 CONECT C33 4 C30 O39 C28 H33 CONECT O39 2 C33 H39 CONECT C28 4 C33 O34 C21 H28 CONECT O34 2 C28 C40 CONECT C40 3 O34 O43 C42 CONECT O43 1 C40 CONECT C42 4 C40 H421 H422 H423 CONECT C21 4 C14 C28 O29 H21 CONECT O29 2 C21 H29 CONECT C35 4 C30 O41 H351 H352 CONECT O41 2 C35 C44 CONECT C44 4 O41 C47 C46 C45 CONECT C47 4 C44 H471 H472 H473 CONECT C46 4 C44 H461 H462 H463 CONECT C45 3 C44 C48 H45 CONECT C48 3 C45 H481 H482 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6 1 C6 CONECT H13 1 O13 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H9 1 C9 CONECT H16 1 O16 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H39 1 O39 CONECT H28 1 C28 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H21 1 C21 CONECT H29 1 O29 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H45 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 END HET FSC 104 HETNAM FSC FUSICOCCIN FORMUL FSC C36 H56 O12 RESIDUE FSE 31 CONECT C6 3 C5 C7 H6 CONECT C5 3 C6 C10 H5 CONECT C10 3 C5 C9 C4 CONECT C9 3 C10 C8 O1 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 O7 CONECT C4 3 C10 C3 O4 CONECT C3 3 C4 C2 O3 CONECT C2 3 C3 C1' O1 CONECT C1' 3 C2 C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' O4' CONECT C3' 3 C4' C2' O3' CONECT C2' 3 C1' C3' H2' CONECT O1 2 C9 C2 CONECT O4 1 C4 CONECT O3' 2 C3' H3' CONECT O4' 2 C4' H4' CONECT O3 2 C3 HO3 CONECT O7 2 C7 HO7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H2' 1 C2' CONECT H3' 1 O3' CONECT H4' 1 O4' CONECT HO3 1 O3 CONECT HO7 1 O7 END HET FSE 31 HETSYN FSE 2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROMEN-4-ONE HETNAM FSE 3,7,3',4'-TETRAHYDROXYFLAVONE FORMUL FSE C15 H10 O6 RESIDUE FSG 15 CONECT O1P 1 P CONECT P 4 O1P O3P O2P C1 CONECT O3P 2 P HO3P CONECT O2P 2 P HO2P CONECT C1 4 P F C2 H1 CONECT F 1 C1 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 O3 HN3 CONECT O3 2 N3 HO3 CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT H1 1 C1 CONECT HN3 1 N3 CONECT HO3 1 O3 END HET FSG 15 HETNAM FSG [(1S)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL]PHOSPHONIC A HETNAM 2 FSG CID FORMUL FSG C2 H5 F1 N1 O5 P1 RESIDUE FSI 39 CONECT O1B 2 C1 H1B CONECT C1 3 O1B O1A C2 CONECT O1A 1 C1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 F1 C4 H3 CONECT F1 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT C6 4 O6 C5 C7 H6 CONECT C5 4 C4 C6 N5 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 C11 O10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 1 C10 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT H1B 1 O1B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 END HET FSI 39 HETSYN FSI 3-FLUOROSIALIC ACID HETNAM FSI 5-(ACETYLAMINO)-2,6-ANHYDRO-3,5-DIDEOXY-3-FLUORONONONIC HETNAM 2 FSI ACID FORMUL FSI C11 H18 F1 N1 O8 RESIDUE FSM 57 CONECT C2A 4 C3A N2A C1 HAA CONECT C3A 4 C2A C4A O3A HAB CONECT C4A 4 C3A C5A O4A HAD CONECT C5A 4 C4A C6A O5A HAF CONECT C6A 4 C5A O6A HAA1 HAA2 CONECT C7A 3 C8A N2A O7A CONECT C8A 4 C7A HA'1 HA'2 HA'3 CONECT N2A 3 C2A C7A HA' CONECT O1A 2 C4B HAH CONECT O3A 2 C3A HAC CONECT O4A 2 C4A HAE CONECT O5A 2 C5A C1 CONECT C1 4 C2A O5A O3B H1 CONECT O6A 2 C6A HAG CONECT O7A 1 C7A CONECT C1B 4 C2B O1B O5B HBE CONECT C2B 4 C1B C3B N2B HBB CONECT C3B 4 C2B C4B O3B HB' CONECT C4B 4 O1A C3B C5B HBA CONECT C5B 4 C4B C6B O5B HBC CONECT C6B 4 C5B O6B HB'1 HB'2 CONECT C7B 3 C8B N2B O7B CONECT C8B 4 C7B HBA1 HBA2 HBA3 CONECT N2B 3 C2B C7B HBG CONECT O1B 2 C1B HBF CONECT O3B 2 C1 C3B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HBD CONECT O7B 1 C7B CONECT HAA 1 C2A CONECT HAB 1 C3A CONECT HAD 1 C4A CONECT HAF 1 C5A CONECT HAA1 1 C6A CONECT HAA2 1 C6A CONECT HA'1 1 C8A CONECT HA'2 1 C8A CONECT HA'3 1 C8A CONECT HA' 1 N2A CONECT HAH 1 O1A CONECT HAC 1 O3A CONECT HAE 1 O4A CONECT H1 1 C1 CONECT HAG 1 O6A CONECT HBE 1 C1B CONECT HBB 1 C2B CONECT HB' 1 C3B CONECT HBA 1 C4B CONECT HBC 1 C5B CONECT HB'1 1 C6B CONECT HB'2 1 C6B CONECT HBA1 1 C8B CONECT HBA2 1 C8B CONECT HBA3 1 C8B CONECT HBG 1 N2B CONECT HBF 1 O1B CONECT HBD 1 O6B END HET FSM 57 HETSYN FSM 2-(ACETYLAMINO)-3-O-[2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GA HETSYN 2 FSM LACTOPYRANOSYL]-2-DEOXY-BETA-L-GALACTOPYRANOSE HETNAM FSM FORSMANN ANTIGEN FORMUL FSM C16 H28 N2 O11 RESIDUE FSN 54 CONECT O21 1 C20 CONECT C20 3 O21 N19 C22 CONECT N19 3 C20 C23 C17 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 F29 C26 CONECT F29 1 C30 CONECT C26 3 C30 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C17 3 N19 O18 C16 CONECT O18 1 C17 CONECT C16 4 C17 C15 C22 H16 CONECT C15 4 C16 N11 C14 H15 CONECT N11 3 C15 C12 C10 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C15 C13 H141 H142 CONECT C10 4 N11 C7 C22 H10 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT C3 3 C4 N1 N2 CONECT N1 3 C3 HN11 HN12 CONECT N2 3 C3 HN21 HN22 CONECT C22 4 C20 C16 C10 H22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H22 1 C22 END HET FSN 54 HETNAM FSN (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEA HETNAM 2 FSN CAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE FORMUL FSN C23 H24 F1 N4 O2 1+ RESIDUE FSO 10 CONECT FE5 4 FE8 S5 S6 O10 CONECT FE6 4 FE8 S5 S6 O8 CONECT FE7 2 O9 O10 CONECT S5 2 FE5 FE6 CONECT S6 3 FE5 FE6 FE8 CONECT S7 1 FE8 CONECT O8 2 FE6 FE8 CONECT O9 2 FE7 FE8 CONECT O10 2 FE5 FE7 END HET FSO 10 HETNAM FSO IRON/SULFUR/OXYGEN HYBRID CLUSTER FORMUL FSO Fe4 O3 S3 RESIDUE FSP 61 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 C23 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 C12 C20 C22 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 F17 C18 CONECT F17 1 C16 CONECT C18 3 C16 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C20 4 C11 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C11 C21 H221 H222 CONECT C25 3 O26 N27 C23 CONECT O26 1 C25 CONECT N27 3 C25 C28 H27 CONECT C28 3 N27 C29 N32 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 2 C30 N32 CONECT N32 3 C28 N31 H32 CONECT C23 3 C5 C25 O24 CONECT O24 1 C23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H27 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 N32 END HET FSP 61 HETNAM FSP [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYR HETNAM 2 FSP AZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE FORMUL FSP C23 H29 F1 N4 O4 RESIDUE FSX 10 CONECT FE1 4 FE3 S2 S3 O12 CONECT FE2 3 O1 O24 O12 CONECT FE4 4 FE3 S3 S4 O24 CONECT O1 1 FE2 CONECT S2 2 FE1 FE3 CONECT S3 3 FE1 FE3 FE4 CONECT S4 2 FE3 FE4 CONECT O24 2 FE2 FE4 CONECT O12 2 FE1 FE2 END HET FSX 10 HETSYN FSX FE4-S3-O3 CLUSTER HETNAM FSX BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS HETNAM 2 FSX (CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II) FORMUL FSX Fe4 O3 S3 RESIDUE FT6 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 FAP CZ3 CONECT FAP 1 CH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET FT6 27 HETSYN FT6 (S)-2-AMINO-3-(6-FLUORO-1H-INDOL-3-YL)PROPANOIC ACID HETNAM FT6 6-FLUORO-L-TRYPTOPHAN FORMUL FT6 C11 H11 F1 N2 O2 RESIDUE FTA 36 CONECT N8 3 C24 C7 H8 CONECT C24 3 N8 C26 C27 CONECT C26 3 C24 C28 H26 CONECT C28 3 C26 C30 H28 CONECT C30 3 C28 C29 H30 CONECT C29 3 C30 C27 H29 CONECT C27 3 C24 C29 H27 CONECT C7 3 N8 C6 C5 CONECT C6 3 C7 C4 H6 CONECT C4 3 C6 C2 H4 CONECT C5 3 C7 C3 H5 CONECT C3 3 C5 C2 H3 CONECT C2 3 C4 C3 N1 CONECT N1 3 C2 C17 H1 CONECT C17 3 N1 C14 H17 CONECT C14 3 C17 C18 C13 CONECT C18 2 C14 N21 CONECT N21 1 C18 CONECT C13 3 C14 N15 N16 CONECT N15 2 C13 N19 CONECT N19 3 N15 N20 H19 CONECT N20 2 N19 N16 CONECT N16 2 C13 N20 CONECT H8 1 N8 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H17 1 C17 CONECT H19 1 N19 END HET FTA 36 HETNAM FTA 3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRY HETNAM 2 FTA LONITRILE FORMUL FTA C16 H13 N7 RESIDUE FTB 60 CONECT O33 1 C32 CONECT C32 3 O33 C34 N31 CONECT C34 4 C32 H341 H342 H343 CONECT N31 3 C32 C28 H31 CONECT C28 3 N31 C29 C27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C30 C26 C24 CONECT C24 4 C25 C1 H241 H242 CONECT C1 3 C24 N2 N5 CONECT N2 2 C1 C3 CONECT C3 3 N2 N6 C4 CONECT N6 3 C3 C12 C7 CONECT C12 4 N6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C4 3 C3 N5 C9 CONECT N5 3 C1 C4 HN5 CONECT C9 3 C4 O10 N8 CONECT O10 1 C9 CONECT N8 3 C9 C7 C16 CONECT C7 3 N6 N8 O11 CONECT O11 1 C7 CONECT C16 4 N8 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 F CONECT F 1 C22 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H31 1 N31 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN5 1 N5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET FTB 60 HETSYN FTB 1-(2-FLUOROBENZYL)-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-X HETSYN 2 FTB ANTHINE HETNAM FTB N-{4-[1-(2-FLUOROBENZYL)-3-BUTYL-2,6-DIOXO-2,3,6,7-TETR HETNAM 2 FTB AHYDRO-1H-PURIN-8-YLMETHYL]-PHENYL}-ACETAMIDE FORMUL FTB C25 H26 F1 N5 O3 RESIDUE FTC 39 CONECT C1 3 N2 C6 N8 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 CL7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C4 CONECT N8 3 C1 C9 HN8 CONECT C9 3 N8 S9 N10 CONECT S9 1 C9 CONECT N10 3 C9 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O17 CONECT C18 3 C13 C17 F18 CONECT O17 2 C17 CA CONECT CA 4 O17 CB HA1 HA2 CONECT CB 4 CA HB1 HB2 HB3 CONECT F18 1 C18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB END HET FTC 39 HETNAM FTC N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PY HETNAM 2 FTC RIDYL]-THIOUREA FORMUL FTC C15 H16 Cl1 F1 N4 O1 S1 RESIDUE FTH 66 CONECT C1 4 N2 HC11 HC1A HC1B CONECT N2 3 C1 C3 C6 CONECT C3 3 N2 N4 HC3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 HC5 CONECT C6 3 N2 C5 C7 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 N9 C19 HC8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 HC12 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C13 C15 C17 CONECT C15 2 C14 N16 CONECT N16 1 C15 CONECT C17 3 C14 C18 HC17 CONECT C18 3 C11 C17 HC18 CONECT C19 3 C8 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C37 CONECT C25 3 C24 C26 C27 CONECT C26 4 N21 C25 H261 H262 CONECT C27 3 C25 C28 C36 CONECT C28 3 C27 C29 HC28 CONECT C29 3 C28 C30 HC29 CONECT C30 3 C29 C31 HC30 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 HC32 CONECT C33 3 C32 C34 HC33 CONECT C34 3 C33 C35 HC34 CONECT C35 3 C34 C36 HC35 CONECT C36 3 C27 C31 C35 CONECT C37 2 C24 N38 CONECT N38 1 C37 CONECT HC11 1 C1 CONECT HC1A 1 C1 CONECT HC1B 1 C1 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HC28 1 C28 CONECT HC29 1 C29 CONECT HC30 1 C30 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT HC35 1 C35 END HET FTH 66 HETNAM FTH 1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL HETNAM 2 FTH )-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRID HETNAM 3 FTH INE-4-CARBONITRILE FORMUL FTH C31 H28 N6 O1 RESIDUE FTI 58 CONECT C1 4 C2 C28 HC1A HC12 CONECT C2 4 C1 N1 HC2A HC22 CONECT N1 3 C2 C3 C12 CONECT C3 4 N1 C4 HC31 HC32 CONECT C4 3 C3 C5 C28 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 C13 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 HC10 CONECT C11 3 C7 C14 HC11 CONECT C12 3 N1 C20 O1 CONECT C13 3 C6 C15 HC13 CONECT C14 3 C11 C15 HC14 CONECT C15 3 C13 C14 HC15 CONECT C16 4 N3 C22 H161 H162 CONECT N2 2 C17 C19 CONECT C17 3 N2 N3 HC17 CONECT N3 3 C16 C17 C18 CONECT C18 3 N3 C19 C20 CONECT C19 3 N2 C18 HC19 CONECT C20 4 C12 C18 H201 H202 CONECT C21 3 C22 C26 HC21 CONECT C22 3 C16 C21 C23 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 HC26 CONECT C27 2 C25 N4 CONECT N4 1 C27 CONECT C28 3 C1 C4 C29 CONECT O1 1 C12 CONECT C29 2 C28 N5 CONECT N5 1 C29 CONECT HC1A 1 C1 CONECT HC12 1 C1 CONECT HC2A 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC10 1 C10 CONECT HC11 1 C11 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC17 1 C17 CONECT HC19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HC21 1 C21 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HC26 1 C26 END HET FTI 58 HETNAM FTI 1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NA HETNAM 2 FTI PHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRIL HETNAM 3 FTI E FORMUL FTI C29 H23 N5 O1 RESIDUE FTL 58 CONECT C8 4 N2 C11 HC81 HC82 CONECT N2 3 C8 C40 C18 CONECT C40 3 N2 C43 C47 CONECT C43 3 C40 C44 HC43 CONECT C44 3 C43 C45 HC44 CONECT C45 3 C44 C46 C65 CONECT C46 3 C45 C47 C51 CONECT C47 3 C40 C46 HC47 CONECT C51 3 C46 C52 C56 CONECT C52 3 C51 C53 C2 CONECT C53 3 C52 C54 C7 CONECT C54 3 C53 C55 HC54 CONECT C55 3 C54 C56 HC55 CONECT C56 3 C51 C55 HC56 CONECT C65 2 C45 N1 CONECT C7 3 C53 C3 HC7 CONECT N1 1 C65 CONECT C2 3 C52 C4 HC2 CONECT C3 3 C7 C4 HC3 CONECT C4 3 C2 C3 HC4 CONECT N3 2 C10 C5 CONECT C10 3 N3 C12 HC10 CONECT C12 3 C10 N4 C18 CONECT N4 3 C12 C5 C15 CONECT C5 3 N3 N4 HC5 CONECT C15 4 N4 H151 H152 H153 CONECT C16 3 C11 C6 HC16 CONECT C11 3 C8 C16 C13 CONECT C13 3 C11 C14 HC13 CONECT C14 3 C13 C17 C9 CONECT C17 3 C14 C6 HC17 CONECT C6 3 C16 C17 HC6 CONECT C9 2 C14 N5 CONECT N5 1 C9 CONECT C18 4 N2 C12 H181 H182 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT HC47 1 C47 CONECT HC54 1 C54 CONECT HC55 1 C55 CONECT HC56 1 C56 CONECT HC7 1 C7 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC10 1 C10 CONECT HC5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HC16 1 C16 CONECT HC13 1 C13 CONECT HC17 1 C17 CONECT HC6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 END HET FTL 58 HETNAM FTL 4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-A HETNAM 2 FTL MINO]-2-NAPHTHALEN-1-YL-BENZONITRILE FORMUL FTL C30 H23 N5 RESIDUE FTP 38 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A F1 F2 F3 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A H4A1 H4A2 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A1 CONECT C7A 4 C5A N3 H7A1 H7A2 CONECT N3 3 C7A C2 C4 CONECT C2 3 N3 S1 H21 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 P1 CONECT P1 4 O7 O1 O2 O3 CONECT O1 1 P1 CONECT O2 1 P1 CONECT O3 1 P1 CONECT F1 1 CM2 CONECT F2 1 CM2 CONECT F3 1 CM2 CONECT H4A1 1 N4A CONECT H4A2 1 N4A CONECT H6A1 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H21 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET FTP 38 HETSYN FTP TRIFLUORO-THIAMIN PHOSPHATE HETNAM FTP 3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-ME HETNAM 2 FTP THYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM FORMUL FTP C12 H13 F3 N4 O4 P1 S1 1- RESIDUE FTR 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 F CH2 CONECT F 1 CZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE3 1 CE3 CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET FTR 27 HETNAM FTR FLUOROTRYPTOPHANE FORMUL FTR C11 H11 F1 N2 O2 RESIDUE FTS 38 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C1 C9 CONECT C1 4 C8 N1 H11 H12 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C10 C3 H2 CONECT C10 4 C2 F4 H101 H102 CONECT F4 1 C10 CONECT C3 4 C2 C9 H31 H32 CONECT C9 3 C8 C3 C4 CONECT C4 3 C9 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 S1 CONECT S1 4 C6 O1 O2 N2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 F1 F2 F3 CONECT F1 1 C13 CONECT F2 1 C13 CONECT F3 1 C13 CONECT H7 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET FTS 38 HETSYN FTS 3(R)-FLUOROMETHYL 7-TRIFLOUROPROPYLSULFONAMIDE 1,2,3,4- HETSYN 2 FTS TETRAHYDROISOQUINOLINE HETNAM FTS (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4 HETNAM 2 FTS -TETRAHYDROISOQUINOLINE-7-SULFONAMIDE FORMUL FTS C13 H16 F4 N2 O2 S1 RESIDUE FTT 45 CONECT C1 3 C2 O2 O1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O2 1 C1 CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HO3 1 O3 CONECT HO1 1 O1 END HET FTT 45 HETSYN FTT 3-HYDROXY-MYRISTIC ACID HETNAM FTT 3-HYDROXY-TETRADECANOIC ACID FORMUL FTT C14 H28 O3 RESIDUE FTY 31 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 C1 CONECT C1 4 CZ F1 F2 P CONECT F1 1 C1 CONECT F2 1 C1 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET FTY 31 HETNAM FTY DEOXY-DIFLUOROMETHELENE-PHOSPHOTYROSINE FORMUL FTY C10 H12 F2 N1 O5 P1 RESIDUE FU2 11 CONECT C1 3 C2 OXT H1 CONECT C2 3 C1 O3 C6 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 H6 CONECT OXT 1 C1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET FU2 11 HETNAM FU2 FURFURAL FORMUL FU2 C5 H4 O2 RESIDUE FU4 22 CONECT C1 4 C2 O5 H1C1 H1C2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 END HET FU4 22 HETNAM FU4 2,6-ANHYDRO-1-DEOXY-D-GALACTITOL FORMUL FU4 C6 H12 O4 RESIDUE FUA 85 CONECT C1 4 C2 C10 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O6 H3 CONECT C4 4 C3 C5 C18 H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 C20 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 O1 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C8 C13 C15 C21 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O2 H16 CONECT C17 3 C13 C16 C22 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C8 H201 H202 H203 CONECT C21 4 C14 H211 H212 H213 CONECT C22 3 C17 C23 C29 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 C26 H281 H282 H283 CONECT C29 3 C22 O4 O5 CONECT C31 3 C32 O2 O3 CONECT C32 4 C31 H321 H322 H323 CONECT O1 2 C11 HO1 CONECT O2 2 C16 C31 CONECT O3 1 C31 CONECT O4 1 C29 CONECT O5 2 C29 HO5 CONECT O6 2 C3 HO6 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET FUA 85 HETNAM FUA FUSIDIC ACID FORMUL FUA C31 H48 O6 RESIDUE FUC 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET FUC 23 HETNAM FUC ALPHA-L-FUCOSE FORMUL FUC C6 H12 O5 RESIDUE FUD 24 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET FUD 24 HETNAM FUD D-fructose FORMUL FUD C6 H12 O6 RESIDUE FUF 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT O1 2 C1 HA CONECT F2 1 C2 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT HA 1 O1 CONECT HB 1 O3 CONECT HC 1 O4 END HET FUF 22 HETSYN FUF 2,6-DIDEOXY-2-FLUORO-BETA-L-LYXO-HEXOPYRANOSE HETNAM FUF 2-DEOXY-2-FLUORO-BETA-L-FUCOPYRANOSE FORMUL FUF C6 H11 F1 O4 RESIDUE FUG 69 CONECT C5 4 C4 C6 H51 H52 CONECT C4 4 C5 C3 O41 H4 CONECT C3 4 C4 C2 O31 H3 CONECT C2 4 C3 C1 C21 H2 CONECT C1 4 C2 C6 O11 C11 CONECT C6 4 C5 C1 H61 H62 CONECT O11 2 C1 HOB CONECT C11 4 C1 H111 H112 H113 CONECT C21 4 C2 C22 C2A O2A CONECT C22 4 C21 C23 O2A H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C2B C2C CONECT C2A 4 C21 H2A1 H2A2 H2A3 CONECT O2A 2 C21 C22 CONECT C2B 4 C25 H2B1 H2B2 H2B3 CONECT C2C 4 C25 H2C1 H2C2 H2C3 CONECT O31 2 C3 C31 CONECT C31 4 O31 H311 H312 H313 CONECT O41 2 C4 C41 CONECT C41 3 O41 O4A C42 CONECT O4A 1 C41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C4A H49 CONECT C4A 3 C49 O4B O4C CONECT O4B 2 C4A HOB4 CONECT O4C 1 C4A CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOB 1 O11 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2C3 1 C2C CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HOB4 1 O4B END HET FUG 69 HETNAM FUG FUMAGILLIN FORMUL FUG C26 H36 O7 RESIDUE FUL 23 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O5 2 C1 C5 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 END HET FUL 23 HETSYN FUL 6-DEOXY-BETA-L-GALACTOSE HETNAM FUL BETA-L-FUCOSE FORMUL FUL C6 H12 O5 RESIDUE FUM 12 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO8 1 O8 END HET FUM 12 HETNAM FUM FUMARIC ACID FORMUL FUM C4 H4 O4 RESIDUE FUN 32 CONECT N1 3 S1 HN11 HN12 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C2 C11 CONECT C2 3 C1 CL1 C3 CONECT CL1 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N2 C10 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 H51 H52 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O3 H9 CONECT O3 2 C6 C9 CONECT C10 3 C4 C11 C12 CONECT C11 3 C1 C10 H11 CONECT C12 3 C10 O4 O5 CONECT O4 2 C12 HO4 CONECT O5 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HO4 1 O4 END HET FUN 32 HETNAM FUN 5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZ HETNAM 2 FUN OIC ACID FORMUL FUN C12 H11 Cl1 N2 O5 S1 RESIDUE FUP 37 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' F3' C2' H3' CONECT F3' 1 C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET FUP 37 HETSYN FUP FUDP HETNAM FUP 2',3'-DIDEOXY-3'-FLUORO-URIDIDINE-5'-DIPHOSPHATE FORMUL FUP C9 H13 F1 N2 O10 P2 RESIDUE FUR 21 CONECT O3 1 N1 CONECT N1 3 O3 O2 C1 CONECT O2 1 N1 CONECT C1 3 N1 O1 C2 CONECT O1 2 C1 C4 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 O1 C3 C5 CONECT C5 3 C4 N2 H5 CONECT N2 2 C5 N3 CONECT N3 3 N2 C8 C6 CONECT C8 3 N3 O5 O4 CONECT O5 1 C8 CONECT C6 3 N3 C7 H6 CONECT C7 3 C6 O4 H7 CONECT O4 2 C8 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET FUR 21 HETNAM FUR ACENAPHTHENEQUINONE FORMUL FUR C8 H5 N3 O5 RESIDUE FUX 15 CONECT C1 3 C2 OXT H1 CONECT C2 3 C1 O3 C6 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 HO8 CONECT OXT 1 C1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO8 1 O8 END HET FUX 15 HETNAM FUX 5-HYDROXYMETHYL-FURFURAL FORMUL FUX C6 H6 O3 RESIDUE FVF 76 CONECT C1 3 O1 OA1 N2 CONECT O1 1 C1 CONECT OA1 2 C1 CB1 CONECT CB1 4 OA1 CG1 HB11 HB21 CONECT CG1 3 CB1 CDB CDC CONECT CDB 3 CG1 CEB HD11 CONECT CDC 3 CG1 CEC HD21 CONECT CEB 3 CDB CZ1 HE11 CONECT CEC 3 CDC CZ1 HE21 CONECT CZ1 3 CEB CEC HZ1 CONECT N2 3 C1 CA2 HN2 CONECT C2 3 O2 CA2 N3 CONECT O2 1 C2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT CB2 4 CA2 CG2 HB12 HB22 CONECT CG2 3 CB2 CDL CDM CONECT CDL 3 CG2 CEL HD12 CONECT CDM 3 CG2 CEM HD22 CONECT CEL 3 CDL CZ2 HE12 CONECT CEM 3 CDM CZ2 HE22 CONECT CZ2 3 CEL CEM HZ2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 P3 HA3 CONECT CB3 4 CA3 CGD CGN HB3 CONECT CGD 4 CB3 H113 H123 H133 CONECT CGN 4 CB3 H213 H223 H233 CONECT P3 4 CA3 OPV OPW OPX CONECT OPV 1 P3 CONECT OPW 2 P3 HOP2 CONECT OPX 2 P3 CA4 CONECT CA4 4 OPX C4 CB4 HA4 CONECT C4 3 CA4 O4 O11 CONECT O4 1 C4 CONECT O11 2 C4 HXT4 CONECT CB4 4 CA4 CG4 HB14 HB24 CONECT CG4 3 CB4 CD5 CD6 CONECT CD5 3 CG4 CE5 HD14 CONECT CD6 3 CG4 CE6 HD24 CONECT CE5 3 CD5 CZ4 HE14 CONECT CE6 3 CD6 CZ4 HE24 CONECT CZ4 3 CE5 CE6 HZ4 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HD11 1 CDB CONECT HD21 1 CDC CONECT HE11 1 CEB CONECT HE21 1 CEC CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HD12 1 CDL CONECT HD22 1 CDM CONECT HE12 1 CEL CONECT HE22 1 CEM CONECT HZ2 1 CZ2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT H113 1 CGD CONECT H123 1 CGD CONECT H133 1 CGD CONECT H213 1 CGN CONECT H223 1 CGN CONECT H233 1 CGN CONECT HOP2 1 OPW CONECT HA4 1 CA4 CONECT HXT4 1 O11 CONECT HB14 1 CB4 CONECT HB24 1 CB4 CONECT HD14 1 CD5 CONECT HD24 1 CD6 CONECT HE14 1 CE5 CONECT HE24 1 CE6 CONECT HZ4 1 CZ4 END HET FVF 76 HETNAM FVF O-((((N-PHENYL-METHOXY-CARBONYL)-PHENYL ALANYL-CARBONYL HETNAM 2 FVF )AMINO)-ISOBUTYL)HYDROXY PHOSPHINYL)-3-PHENYLACETIC ACI HETNAM 3 FVF D FORMUL FVF C30 H35 N2 O8 P1 RESIDUE FWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 F5 C6 CONECT F5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 H81 H82 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H92O CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H81 1 N8 CONECT H82 1 N8 CONECT H92O 1 O92 END HET FWD 23 HETSYN FWD FLUORO-WILLARDIINE HETNAM FWD 2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN- HETNAM 2 FWD 1-YL)-PROPIONIC ACID FORMUL FWD C7 H8 F1 N3 O4 RESIDUE FXI 67 CONECT N1 3 C1 C15 HN1 CONECT C1 3 N1 O1 C10 CONECT O1 1 C1 CONECT C2 3 C3 C7 N3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C11 C26 H81 H82 CONECT C9 4 C10 C27 H91 H92 CONECT C10 4 C1 C9 N2 C27 CONECT N2 3 C10 C11 C12 CONECT C11 4 C8 N2 H111 H112 CONECT C12 3 N2 O2 N3 CONECT O2 1 C12 CONECT N3 3 C2 C12 HN3 CONECT CL1 1 C5 CONECT C13 4 C26 H131 H132 H133 CONECT C26 4 C8 C13 H261 H262 CONECT C14 3 C15 C19 H14 CONECT C15 3 N1 C14 C16 CONECT C16 3 C15 C17 F1 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C14 C18 H19 CONECT F1 1 C16 CONECT C20 3 C21 C24 H20 CONECT C21 3 C18 C20 C22 CONECT C22 3 C21 C25 S1 CONECT C25 3 C22 C23 H25 CONECT C23 3 C25 C24 H23 CONECT C24 3 C20 C23 H24 CONECT S1 4 C22 O4 O3 C29 CONECT C27 4 C9 C10 H271 H272 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C29 4 S1 H291 H292 H293 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN3 1 N3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET FXI 67 HETNAM FXI 1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fl HETNAM 2 FXI uoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarbo HETNAM 3 FXI xamide FORMUL FXI C28 H29 Cl1 F1 N3 O4 S1 RESIDUE FXM 67 CONECT C31 4 C30 H311 H312 H313 CONECT C30 4 C31 C32 C33 C27 CONECT C32 4 C30 H321 H322 H323 CONECT C33 4 C30 H331 H332 H333 CONECT C27 3 C30 O29 O28 CONECT O29 1 C27 CONECT O28 2 C27 C26 CONECT C26 4 O28 O9 H261 H262 CONECT O9 2 C26 C8 CONECT C8 3 O9 O10 C2 CONECT O10 1 C8 CONECT C2 3 C8 N3 C1 CONECT N3 3 C2 C4 C11 CONECT C1 3 C2 C16 C6 CONECT C16 4 C1 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 3 O17 O20 N19 CONECT O20 1 C18 CONECT N19 3 C18 H191 H192 CONECT C6 4 C1 S5 H61 H62 CONECT S5 2 C6 C4 CONECT C4 4 N3 S5 C7 H4 CONECT C7 4 C4 C11 N14 H7 CONECT C11 3 N3 C7 O12 CONECT O12 1 C11 CONECT N14 3 C7 C13 H14 CONECT C13 3 N14 O15 C34 CONECT O15 1 C13 CONECT C34 3 C13 C35 C21 CONECT C35 3 C34 C36 H35 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT C21 3 C34 N22 C25 CONECT N22 2 C21 C23 CONECT C25 3 C21 S24 H25 CONECT S24 2 C25 C23 CONECT C23 3 N22 S24 N38 CONECT N38 3 C23 H381 H382 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H14 1 N14 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H25 1 C25 CONECT H381 1 N38 CONECT H382 1 N38 END HET FXM 67 HETSYN FXM FLOMOX HETNAM FXM 2,2-DIMETHYLPROPANOYLOXYMETHYL (6R,7R)-7-[(Z)-2-(2-AMIN HETNAM 2 FXM OTHIAZOL-4-YL)PENT-2-ENYLAMINO]-3-CARBAMOYLOXYMETHYL-8- HETNAM 3 FXM OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE FORMUL FXM C23 H29 N5 O8 S2 RESIDUE FXN 27 CONECT F18 1 C10 CONECT C10 3 F18 C6 C11 CONECT C6 3 C10 C16 H6 CONECT C11 3 C10 C8 H11 CONECT C8 3 C11 C12 H8 CONECT C12 3 C8 N1 C16 CONECT N1 3 C12 C13 HN1 CONECT C16 3 C6 C12 C5 CONECT C5 3 C16 C13 H5 CONECT C13 3 N1 C5 C7 CONECT C7 3 C13 O17 N3 CONECT O17 1 C7 CONECT N3 3 C7 C14 HN3 CONECT C14 4 N3 C9 H141 H142 CONECT C9 4 C14 S19 H91 H92 CONECT S19 2 C9 H19 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H19 1 S19 END HET FXN 27 HETSYN FXN FICA HETNAM FXN 5-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID-(2-MERCAPTO-ETHYL) HETNAM 2 FXN -AMIDE FORMUL FXN C11 H11 F1 N2 O1 S1 RESIDUE FXP 35 CONECT C1A 4 C2A O5A H1A1 H1A2 CONECT C2A 4 C1A C3A F2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A O5A H5A1 H5A2 CONECT F2A 1 C2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B O5B H5B1 H5B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO3A 1 O3A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO4B 1 O4B END HET FXP 35 HETNAM FXP 1,2,-DEOXY-2-FLUORO-4-O-BETA-D-XYLOPYRANOSYL-BETA-D-XYL HETNAM 2 FXP OPYRANOSE FORMUL FXP C10 H17 F1 O7 RESIDUE FXV 60 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 H4 CONECT N1 3 C4 C6 O1 CONECT C6 3 C1 N1 H6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 C12 CONECT C12 3 C7 C11 H12 CONECT C13 3 C8 N14 O33 CONECT N14 3 C13 C15 H14 CONECT C15 4 N14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 C18 C20 H17 CONECT C18 3 C17 O19 O32 CONECT O19 2 C18 C34 CONECT C20 4 C17 C28 H201 H202 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C20 C23 C27 CONECT C29 3 C24 N30 N31 CONECT N30 3 C29 H301 H302 CONECT N31 3 C29 H311 H312 CONECT O32 1 C18 CONECT O33 1 C13 CONECT C34 4 O19 H341 H342 H343 CONECT O1 1 N1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET FXV 60 HETSYN FXV FXV673 HETNAM FXV METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINO HETNAM 2 FXV BENZYL)-PROPIONATE FORMUL FXV C25 H27 N4 O4 1+ RESIDUE FXY 30 CONECT O10 1 C9 CONECT C9 3 O10 N8 H9 CONECT N8 3 C9 C1 HN8 CONECT C1 4 N8 C25 C2 H1 CONECT C25 4 C1 H251 H252 H253 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT H9 1 C9 CONECT HN8 1 N8 CONECT H1 1 C1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET FXY 30 HETSYN FXY N-1-METHYLHEPTYLFORMAMIDE HETNAM FXY 1-METHYLHEPTYLFORMAMIDE FORMUL FXY C9 H19 N1 O1 RESIDUE FYA 58 CONECT C 4 CA O3P H1 H2A CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 C CONECT H2A 1 C CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET FYA 58 HETNAM FYA ADENOSINE-5'-[PHENYLALANINOL-PHOSPHATE] FORMUL FYA C19 H25 N6 O7 P1 RESIDUE FYN 86 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 H11 CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 2 P2 H21 CONECT O22 1 P2 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CM1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT CM1 3 S OM2 HM1 CONECT OM2 1 CM1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H11 1 O11 CONECT H21 1 O21 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HM1 1 CM1 CONECT H32 1 O32 CONECT H33 1 O33 END HET FYN 86 HETNAM FYN S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9 HETNAM 2 FYN -YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-9, HETNAM 3 FYN 13,15-TRIHYDROXY-10,10-DIMETHYL-13,15-DIOXIDO-4,8-DIOXO HETNAM 4 FYN -12,14,16-TRIOXA-3,7-DIAZA-13,15-DIPHOSPHAHEPTADEC-1-YL HETNAM 5 FYN } THIOFORMATE FORMUL FYN C22 H36 N7 O17 P3 S1 RESIDUE FYX 27 CONECT CPO 3 CPR CPP HPO CONECT CPR 3 CPO NPS HPR CONECT NPS 2 CPR CPT CONECT CPT 3 NPS CPQ HPT CONECT CPQ 3 CPT CPP HPQ CONECT CPP 3 CPO CPQ CPM CONECT CPM 3 CPP NPJ NPN CONECT NPJ 2 CPM CPK CONECT NPN 3 CPM NPL HPN CONECT NPL 2 NPN CPK CONECT CPK 3 NPJ NPL CPH CONECT CPH 3 CPK CPG CPI CONECT CPG 3 CPH CPD HPG CONECT CPI 3 CPH CPF HPI CONECT CPF 3 CPI NPE HPF CONECT NPE 2 CPF CPD CONECT CPD 3 CPG NPE CPB CONECT CPB 2 CPD NPC CONECT NPC 1 CPB CONECT HPO 1 CPO CONECT HPR 1 CPR CONECT HPT 1 CPT CONECT HPQ 1 CPQ CONECT HPN 1 NPN CONECT HPG 1 CPG CONECT HPI 1 CPI CONECT HPF 1 CPF END HET FYX 27 HETSYN FYX 4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CA HETSYN 2 FYX RBONITRILE HETNAM FYX 4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARB HETNAM 2 FYX ONITRILE FORMUL FYX C13 H8 N6 RESIDUE G 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET G 38 HETNAM G GUANOSINE-5'-MONOPHOSPHATE FORMUL G C10 H14 N5 O8 P1 RESIDUE G0B 124 CONECT C1 4 O18 C2 O7 H1 CONECT O18 2 C1 C22 CONECT C2 4 C1 N8 C3 H2 CONECT N8 3 C2 C9 HN8 CONECT C3 4 C2 O16 C4 H3 CONECT O16 2 C3 HO16 CONECT C4 4 C3 O17 C5 H4 CONECT O17 2 C4 HO17 CONECT C5 4 C4 O7 C6 H5 CONECT O7 2 C1 C5 CONECT C6 4 C5 N12 H6 H6A CONECT C19 4 N25 C24 C20 H19 CONECT N25 3 C19 C26 HN25 CONECT C24 4 C19 C23 O33 H24 CONECT C23 4 C24 O34 C22 H23 CONECT O34 2 C23 C35 CONECT C22 4 O18 C23 C21 H22 CONECT C21 4 C22 N29 C20 H21 CONECT N29 3 C21 C30 HN29 CONECT C20 4 C19 C21 H20 H20A CONECT C35 4 O34 C36 O40 H35 CONECT C36 4 C35 C37 O41 H36 CONECT C37 4 C36 C38 O43 H37 CONECT C38 4 C37 O40 C39 H38 CONECT O40 2 C35 C38 CONECT C39 4 C38 O42 H39 H39A CONECT C47 4 C46 C48 O60 H47 CONECT C46 4 C47 C45 O59 H46 CONECT C45 4 C46 C44 N51 H45 CONECT C44 4 C45 O43 O50 H44 CONECT O43 2 C37 C44 CONECT C48 4 C47 O50 C49 H48 CONECT O50 2 C44 C48 CONECT C49 4 C48 N55 H49 H49A CONECT N12 3 C6 C13 HN12 CONECT O41 2 C36 HO41 CONECT O59 2 C46 HO59 CONECT O60 2 C47 HO60 CONECT O42 2 C39 HO42 CONECT O33 2 C24 HO33 CONECT N55 3 C49 C56 HN55 CONECT N51 3 C45 C52 HN51 CONECT C9 3 N8 N10 N11 CONECT N10 3 C9 HN10 HN1C CONECT N11 3 C9 HN11 HN1B CONECT C13 3 N12 N14 N15 CONECT N14 3 C13 HN14 HN1D CONECT N15 3 C13 HN15 HN1A CONECT C26 3 N25 N27 N28 CONECT N27 3 C26 HN27 HN2B CONECT N28 3 C26 HN28 HN2A CONECT C30 3 N29 N31 N32 CONECT N31 3 C30 HN31 HN3B CONECT N32 3 C30 HN32 HN3A CONECT C52 3 N51 N53 N54 CONECT N53 3 C52 HN53 HN5D CONECT N54 3 C52 HN54 HN5B CONECT C56 3 N55 N57 N58 CONECT N57 3 C56 HN57 HN5C CONECT N58 3 C56 HN58 HN5A CONECT HN58 1 N58 CONECT HN5A 1 N58 CONECT HN55 1 N55 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H44 1 C44 CONECT H37 1 C37 CONECT H36 1 C36 CONECT HO41 1 O41 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT HO42 1 O42 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO33 1 O33 CONECT HN25 1 N25 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT HN29 1 N29 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN12 1 N12 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H4 1 C4 CONECT HO17 1 O17 CONECT H3 1 C3 CONECT HO16 1 O16 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT HN11 1 N11 CONECT HN1B 1 N11 CONECT H45 1 C45 CONECT HN51 1 N51 CONECT HN54 1 N54 CONECT HN5B 1 N54 CONECT H46 1 C46 CONECT HO59 1 O59 CONECT H47 1 C47 CONECT HO60 1 O60 CONECT H22 1 C22 CONECT H19 1 C19 CONECT HN10 1 N10 CONECT HN14 1 N14 CONECT HN27 1 N27 CONECT HN31 1 N31 CONECT HN53 1 N53 CONECT HN57 1 N57 CONECT HN3B 1 N31 CONECT HN2B 1 N27 CONECT HN5C 1 N57 CONECT HN1C 1 N10 CONECT HN5D 1 N53 CONECT HN1D 1 N14 END HET G0B 124 HETNAM G0B (1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2- HETNAM 2 G0B {[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy- HETNAM 3 G0B beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-h HETNAM 4 G0B ydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2, HETNAM 5 G0B 6-dideoxy-beta-L-glucopyranoside FORMUL G0B C29 H64 N18 O13 6+ RESIDUE G15 52 CONECT O26 1 C23 CONECT C23 3 O26 N25 C22 CONECT N25 3 C23 C27 C28 CONECT C27 4 N25 C29 H271 H272 CONECT C29 4 C27 O31 H291 H292 CONECT O31 2 C29 C30 CONECT C30 4 O31 C28 H301 H302 CONECT C28 4 N25 C30 H281 H282 CONECT C22 4 C23 C24 N19 H22 CONECT C24 4 C22 H241 H242 H243 CONECT N19 3 C22 C21 C17 CONECT C21 4 N19 C18 H211 H212 CONECT C18 4 C21 C16 H181 H182 CONECT C17 3 N19 O20 C16 CONECT O20 1 C17 CONECT C16 4 C18 C17 N13 H16 CONECT N13 3 C16 S11 H13 CONECT S11 4 N13 O14 O15 C7 CONECT O14 1 S11 CONECT O15 1 S11 CONECT C7 3 S11 N2 N1 CONECT N2 2 C7 N3 CONECT N3 3 N2 C1 H3 CONECT N1 2 C7 C1 CONECT C1 3 N3 N1 C2 CONECT C2 3 C1 C5 S6 CONECT C5 3 C2 C9 H5 CONECT C9 3 C5 C10 H9 CONECT C10 3 C9 S6 CL CONECT S6 2 C2 C10 CONECT CL 1 C10 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H16 1 C16 CONECT H13 1 N13 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H9 1 C9 END HET G15 52 HETNAM G15 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH HETNAM 2 G15 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TR HETNAM 3 G15 IAZOLE-3-SULFONAMIDE FORMUL G15 C17 H21 Cl1 N6 O5 S2 RESIDUE G16 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT P' 4 O1 O1X O2X O3X CONECT O1X 2 P' HO1' CONECT O2X 1 P' CONECT O3X 1 P' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO1' 1 O1X END HET G16 33 HETNAM G16 ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE FORMUL G16 C6 H13 O12 P2 1- RESIDUE G19 70 CONECT O3 2 C21 C14 CONECT C21 3 O3 O4 N1 CONECT O4 1 C21 CONECT N1 3 C21 C22 HN1 CONECT C22 3 N1 C23 O6 CONECT C23 3 C22 N2 C24 CONECT O6 1 C22 CONECT N2 2 C23 N3 CONECT N3 2 N2 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 N3 C25 N4 CONECT N4 3 C26 HN41 HN42 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT C1 4 C2 C9 H11A H12 CONECT C2 4 C1 C3 O5 H2 CONECT C3 3 O1 C2 C4 CONECT C4 4 C3 C5 C9 H4 CONECT C5 4 C4 C6 C14 C15 CONECT C6 4 C5 C7 C16 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C1 C4 C8 C10 CONECT C10 4 C9 C11 C17 H10 CONECT C11 4 O2 C10 C12 H11 CONECT C12 4 C11 C13 C18 C19 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 O3 C5 C13 H14 CONECT C15 4 C5 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 3 C12 C20 H19 CONECT C20 3 C19 H201 H202 CONECT O5 2 C2 HO5 CONECT HN1 1 N1 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO2 1 O2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO5 1 O5 END HET G19 70 HETNAM G19 (2S,3AR,4R,5S,6S,8R,9R,9AR,10R)-2,5-DIHYDROXY-4,6,9,10- HETNAM 2 G19 TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROP[1]ENOCYCLO HETNAM 3 G19 PENTA[8]ANNULEN-8-YL [(6-AMINOPYRIDAZIN-3-YL)CARBONYL]C HETNAM 4 G19 ARBAMATE FORMUL G19 C26 H34 N4 O6 RESIDUE G1G 85 CONECT O36 1 C36 CONECT C36 3 O36 N31 C35 CONECT N31 3 C36 C32 HN31 CONECT C32 3 N31 N32 N33 CONECT N32 3 C32 H321 H322 CONECT N33 2 C32 C34 CONECT C35 3 C36 C34 N37 CONECT C34 3 N33 C35 N39 CONECT N37 2 C35 C38 CONECT C38 3 N37 N39 H38 CONECT N39 3 C34 C38 C41 CONECT C41 4 N39 O44 C42 H41 CONECT O44 2 C41 C44 CONECT C42 4 C41 O42 C43 H42 CONECT C46 4 O42 H461 H462 H463 CONECT O42 2 C42 C46 CONECT C43 4 C42 O43 C44 H43 CONECT O43 2 C43 HO43 CONECT C44 4 O44 C43 C45 H44 CONECT C45 4 C44 O45 H451 H452 CONECT O45 2 C45 PA CONECT PA 4 O45 O1A O2A O1B CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O1B 2 PA PB CONECT PB 4 O1B O2B O3B O3A CONECT O2B 1 PB CONECT O3B 2 PB HO3B CONECT O3A 2 PB PG CONECT PG 4 O3A O1G O2G O25 CONECT O1G 2 PG HO1G CONECT O2G 1 PG CONECT O25 2 PG C25 CONECT C25 4 O25 C24 H251 H252 CONECT C24 4 C25 C23 O24 H24 CONECT C23 4 C24 O23 C22 H23 CONECT O23 2 C23 HO23 CONECT C22 4 C23 O22 C21 H22 CONECT O22 2 C22 HO22 CONECT O24 2 C24 C21 CONECT C21 4 C22 O24 N19 H21 CONECT N19 3 C21 C14 C18 CONECT C14 3 N19 N13 C15 CONECT N13 2 C14 C12 CONECT C12 3 N13 N12 N11 CONECT N12 3 C12 H121 H122 CONECT N11 3 C12 C16 HN11 CONECT C18 3 N19 N17 H18 CONECT N17 3 C18 C37 C15 CONECT C37 4 N17 H371 H372 H373 CONECT C15 3 C14 N17 C16 CONECT C16 3 N11 C15 O16 CONECT O16 1 C16 CONECT HN31 1 N31 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT HO2A 1 O2A CONECT HO3B 1 O3B CONECT HO1G 1 O1G CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H21 1 C21 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HN11 1 N11 CONECT H18 1 C18 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET G1G 85 HETNAM G1G 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-GUA HETNAM 2 G1G NOSINE FORMUL G1G C22 H32 N10 O18 P3 1+ RESIDUE G1L 31 CONECT F23 1 C20 CONECT C20 4 F23 F21 F22 C3 CONECT F21 1 C20 CONECT F22 1 C20 CONECT C3 3 C20 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N11 CONECT N11 3 C6 C12 HN11 CONECT C12 3 N11 O18 C13 CONECT O18 1 C12 CONECT C13 4 C12 C14 C15 C16 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 C13 CL17 H161 H162 CONECT CL17 1 C16 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET G1L 31 HETNAM G1L 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROP HETNAM 2 G1L ANAMIDE FORMUL G1L C12 H13 Cl1 F3 N1 O1 RESIDUE G1P 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET G1P 29 HETNAM G1P ALPHA-D-GLUCOSE-1-PHOSPHATE FORMUL G1P C6 H13 O9 P1 RESIDUE G1R 60 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O5X CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O5X 2 PB C5X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT C4X 4 C5X O4X C3X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 O4X O1X C2X H1X CONECT O1X 2 C1X HO1X CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT C3X 4 C4X C2X O3X H3X CONECT O3X 2 C3X HO3X CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT HO1X 1 O1X CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3X 1 C3X CONECT HO3X 1 O3X END HET G1R 60 HETSYN G1R GUANOSINE DIPHOSPHORIBOSE HETNAM G1R [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9- HETNAM 2 G1R YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R HETNAM 3 G1R ,5S)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDR HETNAM 4 G1R OGEN DIPHOSPHATE FORMUL G1R C15 H23 N5 O15 P2 RESIDUE G20 47 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 NE H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 3 C6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C81 C9 CONECT C81 4 N8 H811 H812 H813 CONECT C9 4 N8 C91 H91 H92 CONECT C91 4 C9 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT NE 3 C4 CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT HO1 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET G20 47 HETNAM G20 4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-DI HETNAM 2 G20 HYDRO-2H-PYRAN-2-CARBOXYLIC ACID FORMUL G20 C14 H23 N5 O5 RESIDUE G21 57 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 NE H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 3 C6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C81 C9 CONECT C81 4 N8 C82 H811 H812 CONECT C82 4 C81 CG H821 H822 CONECT CG 3 C82 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C9 4 N8 C91 H91 H92 CONECT C91 4 C9 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT NE 3 C4 HNE1 HNE2 CONECT HO1 1 O1B CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H91 1 C9 CONECT H92 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT HNE1 1 NE CONECT HNE2 1 NE END HET G21 57 HETNAM G21 5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPROPYLCARBAMOYL)5,6-D HETNAM 2 G21 IHYDRO-4H-PYRAN-2-CARBOXYLIC ACID FORMUL G21 C20 H29 N3 O5 RESIDUE G23 58 CONECT C1 4 C7 C8 N1 H1 CONECT C2 4 C3 N1 S1 H2 CONECT C3 4 C2 C4 N2 H3 CONECT C4 3 C3 N3 O1 CONECT C5 4 C8 H51 H52 H53 CONECT C6 4 C8 H61 H62 H63 CONECT C7 3 C1 O3 O4 CONECT C8 4 C1 C5 C6 S1 CONECT C9 4 C22 N3 H91 H92 CONECT C10 3 C11 N2 O2 CONECT C11 4 C10 C13 H111 H112 CONECT C12 3 C13 C17 H12 CONECT C13 3 C11 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C19 C23 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C9 C21 C23 CONECT C23 3 C18 C22 H23 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C3 C10 HN2 CONECT N3 3 C4 C9 HN3 CONECT O1 1 C4 CONECT O2 1 C10 CONECT O3 1 C7 CONECT O4 2 C7 HO4 CONECT S1 2 C2 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO4 1 O4 END HET G23 58 HETSYN G23 GR123976 HETNAM G23 (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5 HETNAM 2 G23 -DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL G23 C23 H27 N3 O4 S1 RESIDUE G24 52 CONECT CAF 3 CAB CAG HAF CONECT CAB 3 CAF CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAH HAD CONECT CAH 3 CAD CAG HAH CONECT CAG 3 CAF CAH CAQ CONECT CAQ 4 CAG CAP HAQ1 HAQ2 CONECT CAP 3 CAQ CAO CBA CONECT CAO 3 CAP CAN HAO CONECT CBA 3 CAP OBC CAZ CONECT OBC 2 CBA HBC CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAN HAY CONECT CAN 3 CAO CAY CAM CONECT CAM 4 CAN CAL HAM1 HAM2 CONECT CAL 3 CAM CAX CAK CONECT CAX 3 CAL CBB CAW CONECT CBB 4 CAX HBB1 HBB2 HBB3 CONECT CAW 3 CAX CAV HAW CONECT CAK 3 CAL CAE CAJ CONECT CAE 4 CAK HAE1 HAE2 HAE3 CONECT CAJ 3 CAK CAV HAJ CONECT CAV 3 CAW CAJ OAU CONECT OAU 2 CAV CAT CONECT CAT 4 OAU CAS HAT1 HAT2 CONECT CAS 3 CAT OAR OAI CONECT OAR 2 CAS HAR CONECT OAI 1 CAS CONECT HAF 1 CAF CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO 1 CAO CONECT HBC 1 OBC CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAW 1 CAW CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAJ 1 CAJ CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAR 1 OAR END HET G24 52 HETSYN G24 GC-24 HETNAM G24 [4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY]ACETI HETNAM 2 G24 C ACID FORMUL G24 C24 H24 O4 RESIDUE G25 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET G25 38 HETNAM G25 GUANOSINE-5'-MONOPHOSPHATE FORMUL G25 C10 H14 N5 O8 P1 RESIDUE G26 79 CONECT C 4 C1 C5 C6 S CONECT C1 4 C C7 N H1 CONECT C2 4 C3 N S H2 CONECT C3 4 C2 C4 N2 H3 CONECT C4 3 C3 N3 O1 CONECT C5 4 C H51 H52 H53 CONECT C6 4 C H61 H62 H63 CONECT C7 3 C1 N1 O CONECT C8 4 C10 C19 N1 H8 CONECT C9 4 C30 N3 H91 H92 CONECT C10 4 C8 O4 H101 H102 CONECT C11 3 C12 N2 O2 CONECT C12 4 C11 C14 H121 H122 CONECT C13 3 C14 C18 H13 CONECT C14 3 C12 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C8 C23 H191 H192 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C27 C31 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C9 C29 C31 CONECT C31 3 C26 C30 H31 CONECT N 3 C1 C2 HN CONECT N1 3 C7 C8 HN1 CONECT N2 3 C3 C11 HN2 CONECT N3 3 C4 C9 HN3 CONECT O 1 C7 CONECT O1 1 C4 CONECT O2 1 C11 CONECT O4 2 C10 HO4 CONECT S 2 C C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN 1 N CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO4 1 O4 END HET G26 79 HETSYN G26 GR126045 HETNAM G26 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETH HETNAM 2 G26 YL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL-2-PHEN HETNAM 3 G26 YLETHYL)AMIDE FORMUL G26 C32 H38 N4 O4 S1 RESIDUE G27 42 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C10 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 N1 H81 H82 CONECT N1 3 C8 C7 C2 CONECT C7 4 N1 C5 H71 H72 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C7 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET G27 42 HETNAM G27 (3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDI HETNAM 2 G27 NE-3,4-DIOL FORMUL G27 C15 H23 N1 O3 RESIDUE G28 44 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 HO1 CONECT O1B 1 C1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 3 C6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C81 C9 CONECT C81 4 N8 C82 H811 H812 CONECT C82 4 C81 H821 H822 H823 CONECT C9 4 N8 C91 H91 H92 CONECT C91 4 C9 H911 H912 H913 CONECT N4 3 C4 HN41 HN42 CONECT HO1 1 O1A CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET G28 44 HETNAM G28 5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAMIDE-4,5-DIHYDRO-2H- HETNAM 2 G28 PYRAN-2-CARBOXYLIC ACID FORMUL G28 C13 H23 N3 O5 RESIDUE G2F 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT F2 1 C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET G2F 23 HETNAM G2F 2-DEOXY-2FLUORO-GLUCOSE FORMUL G2F C6 H11 F1 O5 RESIDUE G2H 19 CONECT C1 4 C2 O11 H11A H12 CONECT C2 4 C1 C3 O1P H2 CONECT C3 4 C2 O31 H31A H32 CONECT P 4 O1P O2P O3P O4P CONECT O11 2 C1 H11 CONECT O31 2 C3 H31 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O4P 2 P H4P CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H11 1 O11 CONECT H31 1 O31 CONECT H3P 1 O3P CONECT H4P 1 O4P END HET G2H 19 HETSYN G2H GLYCEROL-2-PHOSPHATE HETNAM G2H 2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE FORMUL G2H C3 H9 O6 P1 RESIDUE G2L 48 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CA' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA' 4 O3' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET G2L 48 HETNAM G2L 3'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE FORMUL G2L C13 H20 N5 O9 P1 RESIDUE G2P 50 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG HO1 CONECT O2G 1 PG CONECT O3G 2 PG HO2 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B C3A CONECT O1B 2 PB HO4 CONECT O2B 1 PB CONECT C3A 4 PB PA H3A1 H3A2 CONECT PA 4 C3A O1A O2A O5' CONECT O1A 2 PA HO3 CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HO1 1 O1G CONECT HO2 1 O3G CONECT HO3 1 O1A CONECT HO4 1 O1B END HET G2P 50 HETNAM G2P PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER FORMUL G2P C11 H18 N5 O13 P3 RESIDUE G2R 59 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O5X CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O5X 2 PB C5X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT C4X 4 C5X O4X C3X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 O4X C2X H1X1 H1X2 CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT C3X 4 C4X C2X O3X H3X CONECT O3X 2 C3X HO3X CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4X 1 C4X CONECT H1X1 1 C1X CONECT H1X2 1 C1X CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3X 1 C3X CONECT HO3X 1 O3X END HET G2R 59 HETSYN G2R GUANOSINE DIPHOSPHORIBOSE INTERMEDIATE HETNAM G2R [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9- HETNAM 2 G2R YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S HETNAM 3 G2R )-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN D HETNAM 4 G2R IPHOSPHATE FORMUL G2R C15 H23 N5 O14 P2 RESIDUE G2S 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 S1P S2P O5' CONECT S1P 1 P CONECT S2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 S2P CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H2'2 1 C2' END HET G2S 37 HETNAM G2S GUANOSINE-5'-DITHIOPHOSPHORATE FORMUL G2S C10 H14 N5 O5 P1 S2 RESIDUE G31 39 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' C3M H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3M 4 C3' H3M1 H3M2 H3M3 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M END HET G31 39 HETNAM G31 3'-METHYL-2',3'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G31 C11 H16 N5 O6 P1 RESIDUE G32 40 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 2 C6 C6M CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6M 4 O6 H6M1 H6M2 H6M3 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H6M1 1 C6M CONECT H6M2 1 C6M CONECT H6M3 1 C6M END HET G32 40 HETNAM G32 O6-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G32 C11 H16 N5 O7 P1 RESIDUE G33 40 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 C8M CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M END HET G33 40 HETNAM G33 8-METHYL-2'-DEOXYGUANOSINE 3'-MONOPHOSPHATE FORMUL G33 C11 H16 N5 O7 P1 RESIDUE G34 83 CONECT C8 4 C7 C9 H81 H82 CONECT C5 4 C6 C4 C14 C15 CONECT C6 4 C5 C7 C16 H6 CONECT N1 3 C25 C28 C30 CONECT C2 4 C1 C3 H21 H22 CONECT C4 4 C5 C3 C9 H4 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT C1 4 C2 C9 H11A H12 CONECT C3 3 C2 C4 O1 CONECT C7 4 C8 C6 H71 H72 CONECT C9 4 C8 C4 C1 C10 CONECT C10 4 C9 C11 C17 H10 CONECT C11 4 O2 C10 C12 H11 CONECT C12 4 C11 C13 C18 C19 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C5 C13 O3 H14 CONECT C15 4 C5 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 3 C12 C20 H19 CONECT C20 3 C19 H201 H202 CONECT O3 2 C14 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 4 C21 S1 H221 H222 CONECT S1 2 C22 C23 CONECT C23 4 S1 C24 C29 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N1 C24 C26 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 N1 C27 C29 H28 CONECT C29 4 C23 C28 H291 H292 CONECT C30 4 N1 H301 H302 H303 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H6 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET G34 83 HETNAM G34 (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAME HETNAM 2 G34 THYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]AN HETNAM 3 G34 NULEN-8-YL {[(3-EXO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3- HETNAM 4 G34 YL]THIO}ACETATE FORMUL G34 C30 H47 N1 O4 S1 RESIDUE G36 43 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT CM2 4 C1M HM21 HM22 HM23 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 2 C6 C1M CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT C1M 4 CM2 O6 H1M1 H1M2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1M1 1 C1M CONECT H1M2 1 C1M END HET G36 43 HETNAM G36 O6-ETHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL G36 C12 H18 N5 O7 P1 RESIDUE G37 102 CONECT C1 4 C20 C42 H11 H12 CONECT C2 4 C20 C41 N1 H2 CONECT C3 3 C4 N1 O1 CONECT C4 4 C3 C6 N2 H4 CONECT C5 4 C9 N2 S1 H5 CONECT C6 4 C4 C7 C8 S1 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C5 C18 N3 H9 CONECT C10 3 C11 N3 O2 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C9 N4 O3 CONECT C19 4 C23 N4 H191 H192 CONECT C20 4 C1 C2 O4 H20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C28 C32 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 N5 CONECT C30 3 C29 C31 N6 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT C33 3 C34 N5 N6 CONECT C34 4 C33 N7 H341 H342 CONECT C35 3 C36 C40 H35 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT C41 4 C2 C36 H411 H412 CONECT C42 3 C1 N7 O5 CONECT N1 3 C2 C3 HN1 CONECT N2 3 C4 C5 HN2 CONECT N3 3 C9 C10 HN3 CONECT N4 3 C18 C19 HN4 CONECT N5 3 C29 C33 HN5 CONECT N6 2 C30 C33 CONECT N7 3 C34 C42 HN7 CONECT O1 1 C3 CONECT O2 1 C10 CONECT O3 1 C18 CONECT O4 2 C20 HO4 CONECT O5 1 C42 CONECT S1 2 C5 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT HN7 1 N7 CONECT HO4 1 O4 END HET G37 102 HETSYN G37 GR137615 HETNAM G37 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETH HETNAM 2 G37 YL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2 HETNAM 3 G37 -YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE FORMUL G37 C42 H47 N7 O5 S1 RESIDUE G38 38 CONECT PA 4 O1A O2A O3P O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3P 2 PA H3P CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' N H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 C3' HN1 HN2 CONECT H2A 1 O2A CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN3 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HN1 1 N CONECT HN2 1 N END HET G38 38 HETNAM G38 3'-AMINO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G38 C10 H15 N6 O6 P1 RESIDUE G39 44 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1 CONECT C2 3 C1 C3 C7 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 C7 O7 H6 CONECT C7 3 C2 C6 H7 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 C81 H8 CONECT C9 4 C8 C91 H91 H92 CONECT C81 4 C8 C82 H811 H812 CONECT C82 4 C81 H821 H822 H823 CONECT C91 4 C9 H911 H912 H913 CONECT N4 3 C4 HN41 HN42 CONECT HO1 1 O1B CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET G39 44 HETNAM G39 5-N-ACETYL-3-(1-ETHYLPROPYL)-1-CYCLOHEXENE-1-CARBOXYLIC HETNAM 2 G39 ACID FORMUL G39 C14 H24 N2 O4 RESIDUE G3A 77 CONECT O36 1 C36 CONECT C36 3 O36 N31 C35 CONECT N31 3 C36 C32 HN31 CONECT C32 3 N31 N32 N33 CONECT N32 3 C32 H321 H322 CONECT N33 2 C32 C34 CONECT C35 3 C36 C34 N37 CONECT C34 3 N33 C35 N39 CONECT N37 2 C35 C38 CONECT C38 3 N37 N39 H38 CONECT N39 3 C34 C38 C41 CONECT C41 4 N39 O44 C42 H41 CONECT O44 2 C41 C44 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C42 HO42 CONECT C43 4 C42 O43 C44 H43 CONECT O43 2 C43 HO43 CONECT C44 4 O44 C43 C45 H44 CONECT C45 4 C44 O45 H451 H452 CONECT O45 2 C45 PA CONECT PA 4 O45 O1A O2A O1 CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O1 2 PA PB CONECT PB 4 O1 O2B O3B O3A CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT O3A 2 PB PG CONECT PG 4 O3A O1G O2G O25 CONECT O1G 1 PG CONECT O2G 2 PG HO2G CONECT O25 2 PG C25 CONECT C25 4 O25 C24 H251 H252 CONECT C24 4 C25 C23 O24 H24 CONECT C23 4 C24 O23 C22 H23 CONECT O23 2 C23 HO23 CONECT C22 4 C23 O22 C21 H22 CONECT O22 2 C22 HO22 CONECT O24 2 C24 C21 CONECT C21 4 C22 O24 N19 H21 CONECT N19 3 C21 C14 C18 CONECT C14 3 N19 N13 C15 CONECT N13 2 C14 C12 CONECT C12 3 N13 N11 H12 CONECT N11 2 C12 C16 CONECT C18 3 N19 N17 H18 CONECT N17 2 C18 C15 CONECT C15 3 C14 N17 C16 CONECT C16 3 N11 C15 N16 CONECT N16 3 C16 H161 H162 CONECT HN31 1 N31 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H21 1 C21 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H161 1 N16 CONECT H162 1 N16 END HET G3A 77 HETNAM G3A GUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE FORMUL G3A C20 H27 N10 O17 P3 RESIDUE G3D 48 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O3A O1A O2A O5' CONECT O3A 2 PB PA CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT P1 4 O3' O4P O5P O6P CONECT O4P 2 P1 HO4P CONECT O5P 2 P1 HO5P CONECT O6P 1 P1 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO4P 1 O4P CONECT HO5P 1 O5P END HET G3D 48 HETNAM G3D GUANOSINE-3'-MONOPHOSPHATE-5'-DIPHOSPHATE FORMUL G3D C10 H16 N5 O14 P3 RESIDUE G3H 17 CONECT O1 1 C1 CONECT C1 3 O1 C2 H11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O1P H31 H32 CONECT O1P 2 C3 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET G3H 17 HETNAM G3H GLYCERALDEHYDE-3-PHOSPHATE FORMUL G3H C3 H7 O6 P1 RESIDUE G3P 19 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O1P H31 H32 CONECT O1P 2 C3 P CONECT O4P 2 P HOP4 CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT P 4 O1P O4P O2P O3P CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET G3P 19 HETNAM G3P SN-GLYCEROL-3-PHOSPHATE FORMUL G3P C3 H9 O6 P1 RESIDUE G42 38 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7 1 N7 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET G42 38 HETNAM G42 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G42 C10 H14 N5 O8 P1 RESIDUE G46 38 CONECT P 4 O1P S2P O3P O5' CONECT O1P 2 P H1P CONECT S2P 2 P HS CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT O2' 2 C2' HB CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1P 1 O1P CONECT HS 1 S2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET G46 38 HETNAM G46 2'-DEOXY-GUANOSINE-5'-MONOTHIOPHOSPHATE FORMUL G46 C10 H14 N5 O7 P1 S1 RESIDUE G47 44 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C6A H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 4 N2 C7A H6A1 H6A2 CONECT C7A 4 C6A SG H7A1 H7A2 CONECT SG 2 C7A HS1 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HS1 1 SG END HET G47 44 HETNAM G47 N2-ETHANETHIOL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G47 C12 H18 N5 O7 P1 S1 RESIDUE G48 48 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET G48 48 HETNAM G48 2'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE FORMUL G48 C13 H20 N5 O9 P1 RESIDUE G49 40 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM2 H2 CONECT CM2 4 N2 HM21 HM22 HM23 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET G49 40 HETNAM G49 N2-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G49 C11 H16 N5 O7 P1 RESIDUE G4D 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 END HET G4D 23 HETNAM G4D 4-DEOXY-ALPHA-D-GLUCOSE FORMUL G4D C6 H12 O5 RESIDUE G4M 89 CONECT OP3 2 PL HOP3 CONECT PL 4 OP3 OP1 OP2 OP4 CONECT OP1 2 PL HOP1 CONECT OP2 1 PL CONECT OP4 2 PL C5B CONECT C5B 4 OP4 C5L H5B1 H5B2 CONECT C5L 3 C5B C6L C4L CONECT C6L 3 C5L N1L H6L CONECT N1L 2 C6L C2L CONECT C2L 3 N1L C2A C3L CONECT C2A 4 C2L H2A1 H2A2 H2A3 CONECT C3L 3 C2L O3L C4L CONECT O3L 2 C3L HO3L CONECT C4L 3 C5L C3L C4A CONECT C4A 4 C4L N4A H4A1 H4A2 CONECT N4A 3 C4A C4G HN4A CONECT C4G 4 N4A C5G C3G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G H6G1 H6G2 H6G3 CONECT O5G 2 C5G C1G CONECT C3G 4 C4G O3G C2G H3G CONECT O3G 2 C3G HO3G CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HO2G CONECT C1G 4 O5G C2G O1G H1G CONECT O1G 2 C1G P2 CONECT P2 4 O1G O3P O4P OPP CONECT O3P 1 P2 CONECT O4P 2 P2 HO4P CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN21 HN22 CONECT HOP3 1 OP3 CONECT HOP1 1 OP1 CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6L 1 C6L CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3L 1 O3L CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN4A 1 N4A CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H6G3 1 C6G CONECT H3G 1 C3G CONECT HO3G 1 O3G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H1G 1 C1G CONECT HO4P 1 O4P CONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET G4M 89 HETNAM G4M [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9- HETNAM 2 G4M yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S, HETNAM 3 G4M 5S,6R)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosph HETNAM 4 G4M onooxy)methyl]pyridin-4-yl}methyl)amino]-6-methyltetrah HETNAM 5 G4M ydro-2H-pyran-2-yl dihydrogen diphosphate FORMUL G4M C24 H36 N7 O19 P3 RESIDUE G4P 53 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' PC CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT PC 4 O3' O1C O2C O3C CONECT O1C 1 PC CONECT O2C 2 PC H2C CONECT O3C 2 PC PD CONECT PD 4 O3C O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD H2D CONECT O3D 2 PD H3D CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2C 1 O2C CONECT H2D 1 O2D CONECT H3D 1 O3D END HET G4P 53 HETNAM G4P GUANOSINE-5',3'-TETRAPHOSPHATE FORMUL G4P C10 H17 N5 O17 P4 RESIDUE G4S 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT S 4 O4 O7 O8 O9 CONECT O7 1 S CONECT O8 1 S CONECT O9 2 S HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO4 1 O9 END HET G4S 28 HETNAM G4S D-GALACTOSE-4-SULFATE GROUP FORMUL G4S C6 H12 O9 S1 RESIDUE G50 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O4 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 O1 CONECT C7 3 C5 C8 O2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT O1 2 C6 HA CONECT O2 1 C7 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O3 2 C13 HB CONECT O4 2 C2 H4 CONECT O5 2 C4 H5 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 O4 CONECT HA 1 O1 CONECT H5 1 O5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HB 1 O3 END HET G50 34 HETNAM G50 3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1- HETNAM 2 G50 ONE FORMUL G50 C15 H14 O5 RESIDUE G5P 87 CONECT PE 4 O1E O2E O3D O5F CONECT O1E 2 PE H1E CONECT O2E 1 PE CONECT PD 4 O1D O2D O3D O3G CONECT O1D 2 PD H1D CONECT O2D 1 PD CONECT O3D 2 PE PD CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG H1G CONECT O2G 1 PG CONECT O3G 2 PD PG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PG PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H7 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' O2' C1' H10 CONECT O2' 2 C2' H11 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5F 2 PE C5F CONECT C5F 4 O5F C4F H11X H12 CONECT C4F 4 C5F O4F C3F H1 CONECT O4F 2 C4F C1F CONECT C1F 4 O4F C2F N9A H2 CONECT C2F 4 C1F O2F C3F H2' CONECT O2F 2 C2F H3 CONECT C3F 4 C4F C2F O3F H3' CONECT O3F 2 C3F H4 CONECT N9A 3 C1F C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H6 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H5 CONECT H1E 1 O1E CONECT H1D 1 O1D CONECT H1G 1 O1G CONECT H1B 1 O1B CONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H7 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H11X 1 C5F CONECT H12 1 C5F CONECT H1 1 C4F CONECT H2 1 C1F CONECT H2' 1 C2F CONECT H3 1 O2F CONECT H3' 1 C3F CONECT H4 1 O3F CONECT H6 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H5 1 C8A END HET G5P 87 HETNAM G5P P1-(5'-ADENOSYL)-P5-(5'-GUANOSYL) PENTAPHOSPHATE FORMUL G5P C20 H29 N10 O23 P5 RESIDUE G6D 23 CONECT C1 4 C2 O5 O1 H1 CONECT O2 2 C2 HO2 CONECT C2 4 C1 O2 C3A HC2 CONECT C3A 4 C2 O3A C4A HCA3 CONECT O3A 2 C3A HOA3 CONECT C4A 4 C3A O4A C5A HCA4 CONECT O4A 2 C4A HOA4 CONECT C5A 4 C4A O5 C6A HCA5 CONECT O5 2 C1 C5A CONECT C6A 4 C5A HC61 HC62 HC63 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HCA3 1 C3A CONECT HOA3 1 O3A CONECT HCA4 1 C4A CONECT HOA4 1 O4A CONECT HCA5 1 C5A CONECT HC61 1 C6A CONECT HC62 1 C6A CONECT HC63 1 C6A CONECT HO1 1 O1 END HET G6D 23 HETNAM G6D 6-DEOXY-ALPHA-D-GLUCOSE FORMUL G6D C6 H12 O5 RESIDUE G6P 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO1P 1 O1P CONECT HO2P 1 O2P END HET G6P 29 HETNAM G6P ALPHA-D-GLUCOSE-6-PHOSPHATE FORMUL G6P C6 H13 O9 P1 RESIDUE G6Q 29 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET G6Q 29 HETNAM G6Q GLUCOSE-6-PHOSPHATE FORMUL G6Q C6 H13 O9 P1 RESIDUE G6S 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 S CONECT S 4 O6 O7 O8 O9 CONECT O7 1 S CONECT O8 1 S CONECT O9 2 S HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O9 END HET G6S 28 HETNAM G6S D-GALACTOSE-6-SULFATE FORMUL G6S C6 H12 O9 S1 RESIDUE G7M 42 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 CN7 C5 CONECT CN7 4 N7 HN71 HN72 HN73 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN71 1 CN7 CONECT HN72 1 CN7 CONECT HN73 1 CN7 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET G7M 42 HETNAM G7M N7-METHYL-GUANOSINE-5'-MONOPHOSPHATE FORMUL G7M C11 H17 N5 O8 P1 1+ RESIDUE G80 76 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT C1 4 C2 C9 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 O1 C2 C4 CONECT C4 4 C3 C5 C9 H4 CONECT C5 4 C4 C6 C14 C15 CONECT C6 4 C5 C7 C16 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C1 C4 C8 C10 CONECT C10 4 C9 C11 C17 H10 CONECT C11 4 O2 C10 C12 H11 CONECT C12 4 C11 C13 C18 C19 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C5 C13 O3 H14 CONECT C15 4 C5 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 3 C12 C20 H19 CONECT C20 3 C19 H201 H202 CONECT O3 2 C14 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 4 C21 S1 H221 H222 CONECT S1 2 C22 C23 CONECT C23 4 S1 C24 C26 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N1 H251 H252 CONECT C27 4 C26 N1 H271 H272 CONECT C26 4 C23 C27 H261 H262 CONECT N1 3 C25 C27 HN1 CONECT HO2 1 O2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HN1 1 N1 END HET G80 76 HETNAM G80 (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAME HETNAM 2 G80 THYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]AN HETNAM 3 G80 NULEN-8-YL (PIPERIDIN-4-YLTHIO)ACETATE FORMUL G80 C27 H43 N1 O4 S1 RESIDUE G88 25 CONECT O6 1 C6 CONECT C6 3 O6 O7 C5 CONECT O7 2 C6 H7 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 4 C5 C2 H4C1 H4C2 CONECT C2 4 C4 C3 C1 H2 CONECT C3 3 C2 O5 O4 CONECT O5 2 C3 H5 CONECT O4 1 C3 CONECT C1 4 C2 P1 H1C1 H1C2 CONECT P1 4 C1 O2 O3 O1 CONECT O2 1 P1 CONECT O3 2 P1 H3 CONECT O1 2 P1 H1 CONECT H7 1 O7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5 1 O5 CONECT H3 1 O3 CONECT H1 1 O1 END HET G88 25 HETNAM G88 (2S)-2-(PHOSPHONOMETHYL)PENTANEDIOIC ACID FORMUL G88 C6 H11 O7 P1 RESIDUE GA 1 END HET GA 1 HETNAM GA GALLIUM (III) ION FORMUL GA Ga1 3+ RESIDUE GA0 51 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 HA11 HA12 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CD3 CA3 CONECT CD3 4 N3 CG3 HD31 HD32 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CD3 CB3 HG31 HG32 CONECT C3 3 CA3 O3 NN CONECT O3 1 C3 CONECT NN 3 C3 C4 HNN CONECT C4 3 NN C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C7 C13 H12 CONECT C13 3 C4 C12 H13 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HNN 1 NN CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET GA0 51 HETSYN GA0 GLYCYL-ALANYL-PROLINE-BETA-NAPHTHYLAMIDE HETNAM GA0 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE FORMUL GA0 C20 H24 N4 O3 RESIDUE GA2 31 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 N2 CONECT C4 3 N9 N3 C5 CONECT C8 3 N9 N7 H8 CONECT C4' 4 O4' C2' H4'1 H4'2 CONECT O4' 2 C4' HO4' CONECT C3' 4 O3' C2' H3'1 H3'2 CONECT O3' 2 C3' HO3' CONECT C2' 4 C4' C3' O1' H2' CONECT O1' 2 C2' C1' CONECT C1' 4 O1' N9 H1'1 H1'2 CONECT N9 3 C4 C8 C1' CONECT N3 2 C2 C4 CONECT N2 3 C2 HN21 HN22 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C8 C5 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HO4' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GA2 31 HETNAM GA2 9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE FORMUL GA2 C9 H13 N5 O4 RESIDUE GA4 48 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O31 C4 H3 CONECT O31 2 C3 HO3 CONECT C4 4 C3 C5 C18 C19 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO7 CONECT C8 4 C6 C9 C14 C15 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 O92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C16 H13 CONECT C14 4 C8 C13 H141 H142 CONECT C15 4 C8 C16 H151 H152 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 H171 H172 CONECT C18 4 C4 H181 H182 H183 CONECT C19 3 C4 O91 O92 CONECT O91 1 C19 CONECT O92 2 C10 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O72 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET GA4 48 HETNAM GA4 GIBBERELLIN A4 FORMUL GA4 C19 H24 O5 RESIDUE GA9 44 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL3 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C2 C6 C10 CONECT C12 4 C10 C13 C19 O1 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 BR2 CONECT C22 3 C21 C23 O4 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1 2 C1 C12 CONECT O2 1 C1 CONECT O4 2 C22 HO4 CONECT O3 2 C16 HO3 CONECT BR1 1 C15 CONECT BR2 1 C21 CONECT CL3 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO4 1 O4 CONECT HO3 1 O3 END HET GA9 44 HETSYN GA9 4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN HETNAM GA9 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[D HETNAM 2 GA9 E]ISOCHROMEN-1-ONE FORMUL GA9 C24 H13 Br2 Cl1 O4 RESIDUE GAA 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C9 O7 O8 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 N1 CONECT O8 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GAA 36 HETNAM GAA METANITROPHENYL-ALPHA-D-GALACTOSIDE FORMUL GAA C12 H15 N1 O8 RESIDUE GAB 17 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N3 3 C3 HN31 HN32 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GAB 17 HETSYN GAB GABACULINE HETNAM GAB 3-AMINOBENZOIC ACID FORMUL GAB C7 H7 N1 O2 RESIDUE GAC 89 CONECT C1A 4 C2A C7A N4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A C7A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT C7A 4 C1A C5A H7A1 H7A2 CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A HOA4 CONECT O6A 2 C6A HOA6 CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B N4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT N4B 3 C1A C4B HN4 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O5C O4D H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O1D 2 C1D HOD1 CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D HOD3 CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HOD6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA4 1 O4A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT HN4 1 N4B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC6 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD1 1 O1D CONECT HOD2 1 O2D CONECT HOD3 1 O3D CONECT HOD6 1 O6D END HET GAC 89 HETNAM GAC DIHYDRO-ACARBOSE FORMUL GAC C25 H45 N1 O18 RESIDUE GAD 19 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 H6B CONECT O5 2 C1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6B 1 O6B END HET GAD 19 HETNAM GAD 2,6-ANHYDRO-3-DEOXY-D-ERYTHRO-HEX-2-ENONIC ACID FORMUL GAD C6 H8 O5 RESIDUE GAF 23 CONECT C1 4 C2 O5 O1 H1C1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O1 2 C1 H1 CONECT H1C1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1 1 O1 END HET GAF 23 HETSYN GAF 2-DEOXY-2-FLUORO-GALACTOSE HETNAM GAF 2-DEOXY-2-FLUORO-ALPHA-D-LYXO-HEXOPYRANOSE FORMUL GAF C6 H11 F1 O5 RESIDUE GAG 12 CONECT O20 2 C2 H20 CONECT C2 3 O20 C1 N3 CONECT C1 3 C2 COO C5 CONECT COO 3 C1 O12 O11 CONECT O12 2 COO H12 CONECT O11 1 COO CONECT C5 3 C1 O4 H5 CONECT O4 2 C5 N3 CONECT N3 2 C2 O4 CONECT H20 1 O20 CONECT H12 1 O12 CONECT H5 1 C5 END HET GAG 12 HETNAM GAG 3-HYDROXYISOXAZOLE-4-CARBOXYLIC ACID FORMUL GAG C4 H3 N1 O4 RESIDUE GAH 116 CONECT C1 4 C6 C2 H11A H12 CONECT C6 4 C1 C7 C5 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N11 N10 CONECT N11 2 C9 H11 CONECT N10 3 C9 H101 H102 CONECT C5 4 C6 C4 H51 H52A CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C12 C2 H3 CONECT C12 3 C3 N14 O13 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C17 C16 H15 CONECT C17 3 C15 N25 O24 CONECT N25 3 C17 C28 C26 CONECT C28 4 N25 C29 C27 H28 CONECT C29 3 C28 N31 O30 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C41 C33 H32 CONECT C41 3 C32 N43 O42 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 C48 C45 H44 CONECT C48 4 C44 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 N52 H511 H512 CONECT N52 3 C51 C53 H52 CONECT C53 3 N52 N55 N54 CONECT N55 2 C53 H55 CONECT N54 3 C53 H541 H542 CONECT C45 3 C44 N47 O46 CONECT N47 3 C45 H471 H472 CONECT O46 1 C45 CONECT O42 1 C41 CONECT C33 4 C32 C34 H331 H332 CONECT O30 1 C29 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 N25 C27 H261 H262 CONECT O24 1 C17 CONECT C16 4 C15 C18 H161 H162 CONECT O13 1 C12 CONECT C2 4 C1 C3 H21 H22 CONECT C18 4 C16 C23 C19 H18 CONECT C23 4 C18 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C18 C20 H191 H192 CONECT C34 3 C33 C39 C35 CONECT C39 3 C34 C38 H39 CONECT C38 3 C39 C37 H38 CONECT C37 3 C38 O40 C36 CONECT O40 2 C37 H40 CONECT C36 3 C37 C35 H36 CONECT C35 3 C34 C36 H35 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H11 1 N11 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H28 1 C28 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H43 1 N43 CONECT H44 1 C44 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 N52 CONECT H55 1 N55 CONECT H541 1 N54 CONECT H542 1 N54 CONECT H471 1 N47 CONECT H472 1 N47 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H40 1 O40 CONECT H36 1 C36 CONECT H35 1 C35 END HET GAH 116 HETSYN GAH TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEX HETSYN 2 GAH YLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMID HETSYN 3 GAH E HETNAM GAH N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CY HETNAM 2 GAH CLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL] HETNAM 3 GAH CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAM HETNAM 4 GAH IDE FORMUL GAH C38 H61 N11 O6 RESIDUE GAI 9 CONECT C 3 N1 N2 N3 CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT N3 3 C HN31 HN32 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GAI 9 HETNAM GAI GUANIDINE FORMUL GAI C1 H5 N3 RESIDUE GAJ 33 CONECT O2 1 S CONECT S 4 O2 O1 N4 C1 CONECT O1 1 S CONECT N4 2 S C14 CONECT C14 3 N4 N N3 CONECT N 3 C14 N1 H CONECT N1 2 N N2 CONECT N2 2 N1 N3 CONECT N3 3 C14 N2 H3 CONECT C1 3 S C C2 CONECT C 3 C1 C5 HA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 HB CONECT C4 3 C3 O7 C5 CONECT O7 2 C4 C6 CONECT C6 3 O7 C8 C12 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 C13 CONECT C13 3 C12 C5 O CONECT C5 3 C C4 C13 CONECT O 1 C13 CONECT H 1 N CONECT H3 1 N3 CONECT HA 1 C CONECT H2 1 C2 CONECT HB 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET GAJ 33 HETSYN GAJ N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE HETSYN 2 GAJ -2-SULFONAMIDE HETNAM GAJ N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2 SULPHONAMIDE FORMUL GAJ C14 H9 N5 O4 S1 RESIDUE GAL 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GAL 24 HETNAM GAL BETA-D-GALACTOSE FORMUL GAL C6 H12 O6 RESIDUE GAM 22 CONECT CB2 4 CA H21 H22 H23 CONECT CB1 4 CG CA H11 H12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HO1 CONECT OE2 1 CD CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HOX CONECT CA 4 CB2 CB1 C N CONECT N 3 CA HN1 HN2 CONECT H21 1 CB2 CONECT H22 1 CB2 CONECT H23 1 CB2 CONECT H11 1 CB1 CONECT H12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HO1 1 OE1 CONECT HOX 1 OXT CONECT HN1 1 N CONECT HN2 1 N END HET GAM 22 HETNAM GAM ALPHA-METHYL-L-GLUTAMIC ACID FORMUL GAM C6 H11 N1 O4 RESIDUE GAN 93 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 3 C2 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 HN6 CONECT C7 4 N6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 C7 C10 C20 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 C19 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C11 N22 H191 H192 CONECT C20 4 C9 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C19 C21 C23 CONECT C23 4 N22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 3 C23 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 HN7 CONECT C28 4 N27 C29 C32 H28 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 3 C28 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 HN4 CONECT C35 4 N34 C37 C40 H35 CONECT C37 4 C35 C38 C39 H37 CONECT C38 4 C37 H381 H382 H383 CONECT C39 4 C37 H391 H392 H393 CONECT C40 3 C35 O36 O41 CONECT O36 1 C40 CONECT O41 2 C40 C42 CONECT C42 4 O41 H421 H422 H423 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN7 1 N27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN4 1 N34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET GAN 93 HETNAM GAN 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO- HETNAM 2 GAN 1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER FORMUL GAN C32 H51 N5 O5 RESIDUE GAO 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET GAO 38 HETNAM GAO GUANINE ARABINOSE-5'-PHOSPHATE FORMUL GAO C10 H14 N5 O8 P1 RESIDUE GAP 44 CONECT N 4 CA H1 H2A H3 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O O3A CONECT O 1 C CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 1 PA CONECT O3A 2 C PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 PA C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 N CONECT H2A 1 N CONECT H3 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET GAP 44 HETNAM GAP GLYCYL-ADENOSINE-5'-PHOSPHATE FORMUL GAP C12 H17 N6 O8 P1 RESIDUE GAQ 17 CONECT O5 1 C5 CONECT C5 3 O5 C4 H55 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 O1 H1 H11 CONECT O1 2 C1 HO1 CONECT H55 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT H11 1 C1 CONECT HO1 1 O1 END HET GAQ 17 HETNAM GAQ 5-HYDROXYPENTANAL FORMUL GAQ C5 H10 O2 RESIDUE GAR 31 CONECT C1 4 O6 C2 C5 H1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 O8 C3 H2 CONECT O8 2 C2 HO8 CONECT C3 4 C2 O4 N19 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C10 H5 CONECT C10 4 C5 O12 H101 H102 CONECT O12 2 C10 P15 CONECT N19 3 C3 C21 H19 CONECT C21 3 N19 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 N24 H231 H232 CONECT N24 3 C23 H241 H242 CONECT P15 4 O12 O16 O17 O18 CONECT O16 1 P15 CONECT O17 1 P15 CONECT O18 1 P15 CONECT H1 1 C1 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 END HET GAR 31 HETNAM GAR GLYCINAMIDE RIBONUCLEOTIDE FORMUL GAR C7 H13 N2 O8 P1 2- RESIDUE GAS 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N7 C1A H7 CONECT N7 3 C7 C8 HN7 CONECT C1A 3 C7 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C8 3 N7 N8 N11 CONECT N8 2 C8 C9 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT N11 3 C8 C1B HN1 CONECT C1B 3 N11 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C7B C5B CONECT C7B 2 C4B N7B CONECT N7B 1 C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HN7 1 N7 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 CONECT HN1 1 N11 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET GAS 49 HETNAM GAS N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC AC HETNAM 2 GAS ID FORMUL GAS C23 H20 N4 O2 RESIDUE GAT 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C10 HN11 HN12 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GAT 36 HETSYN GAT P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE HETNAM GAT 4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE FORMUL GAT C12 H17 N1 O6 RESIDUE GAU 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT C 4 CA OXT HO1 HO2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HO1 1 C CONECT HO2 1 C CONECT HXT 1 OXT END HET GAU 20 HETSYN GAU L-GLUTAMOL HETNAM GAU (4S)-4-AMINO-5-HYDROXYPENTANOIC ACID FORMUL GAU C5 H11 N1 O3 RESIDUE GAV 48 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 3 C6 C2 H1 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' S1A O2A O3A CONECT S1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O3G O2G CONECT O1G 2 PG H1G CONECT O3G 1 PG CONECT O2G 2 PG H2G CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1A 1 S1A CONECT H1B 1 O1B CONECT H1G 1 O1G CONECT H2G 1 O2G END HET GAV 48 HETNAM GAV GUANOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE FORMUL GAV C10 H16 N5 O13 P3 S1 RESIDUE GAX 50 CONECT N6 2 C15 C16 CONECT N1 3 C2 C7 H1 CONECT C2 3 N1 C3 C1 CONECT N2 3 C7 C8 H2 CONECT N3 2 C8 C10 CONECT C4 3 C5 C3 S1 CONECT N4 3 S1 C14 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 C7 CONECT C7 3 N1 N2 O3 CONECT C8 3 N2 N3 S2 CONECT C10 3 N3 C9 H10 CONECT C9 3 C10 S2 H9 CONECT S2 2 C8 C9 CONECT C3 3 C2 C4 H3 CONECT C1 3 C2 C6 H1A CONECT S1 4 C4 N4 O1 O2 CONECT C14 4 N4 C13 H141 H142 CONECT C13 4 C14 N5 H131 H132 CONECT N5 3 C13 C12 C15 CONECT C12 4 N5 C11 H121 H122 CONECT C11 4 N4 C12 H111 H112 CONECT C15 3 N6 N5 C19 CONECT C19 3 C15 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 N6 C17 H16 CONECT H2 1 N2 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1A 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET GAX 50 HETNAM GAX 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3- HETNAM 2 GAX (1,3-thiazol-2-yl)urea FORMUL GAX C19 H20 N6 O3 S2 RESIDUE GB 10 CONECT P1 4 O1 O2 C1 O3 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT C1 4 P1 H1 H2 H3 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT O3 2 P1 HO3 CONECT HO3 1 O3 END HET GB 10 HETNAM GB METHYLPHOSPHONIC ACID ESTER GROUP FORMUL GB C1 H5 O3 P1 RESIDUE GB1 38 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C8 CONECT C8 4 C10 C9 N7 H8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HN7 1 N7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GB1 38 HETNAM GB1 (2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METH HETNAM 2 GB1 YL)PYRROLIDINE-3,4-DIOL FORMUL GB1 C13 H20 N2 O3 RESIDUE GB2 38 CONECT C8 4 N7 C10 C9 H8 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C8 C15 C11 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 END HET GB2 38 HETNAM GB2 (2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METH HETNAM 2 GB2 YL)PYRROLIDINE-3,4-DIOL FORMUL GB2 C13 H20 N2 O3 RESIDUE GB3 41 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C8 CONECT C8 4 C10 C9 N7 H8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 4 N1 C3 C21 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C21 4 C2 H211 H212 H213 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HN7 1 N7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET GB3 41 HETNAM GB3 (2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}M HETNAM 2 GB3 ETHYL)-5-METHYLPYRROLIDINE-3,4-DIOL FORMUL GB3 C14 H22 N2 O3 RESIDUE GB4 21 CONECT O12 1 C11 CONECT C11 3 O12 N13 C10 CONECT N13 3 C11 O14 HN13 CONECT O14 2 N13 HO14 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C1 H9 CONECT C1 3 C9 C6 C2 CONECT C6 3 C1 CL8 C5 CONECT CL8 1 C6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 CL7 CONECT CL7 1 C4 CONECT HN13 1 N13 CONECT HO14 1 O14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 END HET GB4 21 HETSYN GB4 2,4-DICHLOROCINNAMYLHYDROXAMATE HETNAM GB4 (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE FORMUL GB4 C9 H7 Cl2 N1 O2 RESIDUE GB5 21 CONECT O12 1 C11 CONECT C11 3 O12 N13 C10 CONECT N13 3 C11 O14 HN13 CONECT O14 2 N13 HO14 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C1 H9 CONECT C1 3 C9 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN13 1 N13 CONECT HO14 1 O14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET GB5 21 HETSYN GB5 4-CHLOROCINNAMYLHYDROXAMATE HETNAM GB5 (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE FORMUL GB5 C9 H8 Cl1 N1 O2 RESIDUE GBC 21 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O1 O2 CONECT N3 3 C3 HN31 HN32 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HO2 1 O2 END HET GBC 21 HETNAM GBC GABACULINE FORMUL GBC C7 H11 N1 O2 RESIDUE GBD 11 CONECT O13 2 C1 H13 CONECT C1 3 O13 O11 C3 CONECT O11 1 C1 CONECT C3 3 C1 N2 C4 CONECT N2 2 C3 S1 CONECT S1 2 N2 N5 CONECT C4 3 C3 O4 N5 CONECT O4 2 C4 HO4 CONECT N5 2 S1 C4 CONECT H13 1 O13 CONECT HO4 1 O4 END HET GBD 11 HETNAM GBD 4-HYDROXY-1,2,5-THIADIAZOLE-3-CARBOXYLIC ACID FORMUL GBD C3 H2 N2 O3 S1 RESIDUE GBI 50 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C' 4 SG2 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' I3' C4' CONECT I3' 1 C3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO1 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GBI 50 HETNAM GBI S-(3-IODOBENZYL)GLUTATHIONE FORMUL GBI C17 H22 I1 N3 O6 S1 RESIDUE GBL 12 CONECT CA 4 C CB HAC1 HAC2 CONECT C 3 CA O OD CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB OD HGC1 HGC2 CONECT OD 2 C CG CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG END HET GBL 12 HETSYN GBL DIHYDROFURAN-2(3H)-ONE HETNAM GBL GAMMA-BUTYROLACTONE FORMUL GBL C4 H6 O2 RESIDUE GBN 29 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C1R H21 H22 CONECT C3 4 C1R C H31 H32 CONECT C1R 4 C2 C3 C2R C6R CONECT C2R 4 C1R C3R H2R1 H2R2 CONECT C3R 4 C2R C4R H3R1 H3R2 CONECT C4R 4 C3R C5R H4R1 H4R2 CONECT C5R 4 C4R C6R H5R1 H5R2 CONECT C6R 4 C1R C5R H6R1 H6R2 CONECT C 3 C3 OA OB CONECT OA 2 C HOA CONECT OB 1 C CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2R1 1 C2R CONECT H2R2 1 C2R CONECT H3R1 1 C3R CONECT H3R2 1 C3R CONECT H4R1 1 C4R CONECT H4R2 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H6R1 1 C6R CONECT H6R2 1 C6R CONECT HOA 1 OA END HET GBN 29 HETSYN GBN GABAPENTIN HETNAM GBN [1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID FORMUL GBN C9 H17 N1 O2 RESIDUE GBP 54 CONECT C 3 OT1 OT2 CA CONECT OT1 2 C HOT1 CONECT OT2 1 C CONECT N 3 CA H11N H12N CONECT CA 4 C N CB HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 HN21 CONECT CA2 4 CB2 N2 C2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO31 CONECT NE2 3 OF2 CD2 CG2 CONECT OF2 2 NE2 HOF2 CONECT CD2 4 SG2 NE2 OZ1 HD2 CONECT OZ1 2 CD2 HOZ1 CONECT CG2 3 NE2 CL1 CL2 CONECT CL1 3 CG2 CM1 HL1 CONECT CL2 3 CG2 CM2 HL2 CONECT CM1 3 CL1 CZ HM1 CONECT CM2 3 CL2 CZ HM2 CONECT CZ 3 CM1 CM2 BR CONECT BR 1 CZ CONECT HOT1 1 OT1 CONECT H11N 1 N CONECT H12N 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO31 1 O32 CONECT HOF2 1 OF2 CONECT HD2 1 CD2 CONECT HOZ1 1 OZ1 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HM1 1 CM1 CONECT HM2 1 CM2 END HET GBP 54 HETNAM GBP S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE FORMUL GBP C17 H23 Br1 N4 O8 S1 RESIDUE GBS 22 CONECT CD 3 OD C1 OXT CONECT OD 1 CD CONECT C1 3 CD C21 C22 CONECT C21 3 C1 C31 H21 CONECT C22 3 C1 C32 H22 CONECT C31 3 C21 C4 H31 CONECT C32 3 C22 C4 H32 CONECT C4 3 C31 C32 NE CONECT NE 3 C4 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HH2 CONECT OXT 2 CD HXT CONECT H21 1 C21 CONECT H22 1 C22 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH2 1 NH2 CONECT HXT 1 OXT END HET GBS 22 HETNAM GBS 4-GUANIDINOBENZOIC ACID FORMUL GBS C8 H9 N3 O2 RESIDUE GBX 70 CONECT O2 1 C2 CONECT C1 3 CA1 O11 O12 CONECT C2 3 O2 N3 CA2 CONECT C3 3 CA3 O31 O32 CONECT N1 3 CA1 HN11 HN12 CONECT C7 3 O7 C8 C2' CONECT N2 3 CD1 CA2 HN2 CONECT N3 3 C2 CA3 HN3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 N2 CG1 OE1 CONECT OE1 1 CD1 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C10 CONECT CA3 4 C3 N3 HA31 HA32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT O7 1 C7 CONECT C8 3 C7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 SG2 C9 C3' H10 CONECT C1' 3 C2' C11 H1' CONECT C2' 3 C7 C1' C3' CONECT C3' 3 C10 C2' C13 CONECT C4' 3 C5' C13 H4' CONECT C5' 3 C4' C16 H5' CONECT C6' 3 C7' C16 H6' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' C18 H8' CONECT C9' 3 C9A C18 H9' CONECT C9A 3 C9' C11 H9A CONECT C11 3 C1' C9A C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C3' C4' C12 CONECT C16 3 C5' C6' C17 CONECT C17 3 C12 C16 C18 CONECT C18 3 C8' C9' C17 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H9A 1 C9A END HET GBX 70 HETSYN GBX GLUTATHIONE CONJUGATE OF (+)-ANTI-BPDE HETNAM GBX 2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOYL)-2-(9-HYDROXY-7,8 HETNAM 2 GBX -DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10-YLSULFA HETNAM 3 GBX NYL)-ETHYLCARBAMOYL]-BUTYRIC ACID FORMUL GBX C30 H27 N3 O9 S1 RESIDUE GC1 22 CONECT O4 2 C4 HO4 CONECT C1 4 C2 O5 H1 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6A 2 C6 HO6A CONECT O6B 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H11 1 C1 CONECT HO4 1 O4 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6A 1 O6A END HET GC1 22 HETNAM GC1 2,6-ANHYDRO-L-GULONIC ACID FORMUL GC1 C6 H10 O6 RESIDUE GC4 22 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HOB 1 O6B CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO1 1 O1 END HET GC4 22 HETNAM GC4 4-DEOXY-D-GLUCURONIC ACID FORMUL GC4 C6 H10 O6 RESIDUE GC7 34 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 NH1 NH2 H9 CONECT NH1 3 C9 HH11 HH12 CONECT NH2 3 C9 HH21 HH22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET GC7 34 HETNAM GC7 1-GUANIDINIUM-7-AMINOHEPTANE FORMUL GC7 C8 H22 N4 RESIDUE GCA 50 CONECT C1 3 C2 C6 CG CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 CP CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 CQ CONECT C6 3 C1 C5 H61 CONECT CP 4 C3 HP1 HP2 HP3 CONECT CQ 4 C5 HQ1 HQ2 HQ3 CONECT CG 4 C1 C7 HG1 HG2 CONECT C7 3 CG C12 N8 CONECT C12 3 C7 CF C11 CONECT CF 4 C12 CH CI HF1 CONECT CH 4 CF HH1 HH2 HH3 CONECT CI 4 CF HI1 HI2 HI3 CONECT C11 3 C12 O11 N10 CONECT O11 1 C11 CONECT N8 3 C7 C9 CA CONECT C9 3 N8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C11 C9 HN1 CONECT CA 4 N8 OB HA1 HA2 CONECT OB 2 CA CC CONECT CC 4 OB CD HC1 HC2 CONECT CD 4 CC HD1 HD2 HD3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT HP1 1 CP CONECT HP2 1 CP CONECT HP3 1 CP CONECT HQ1 1 CQ CONECT HQ2 1 CQ CONECT HQ3 1 CQ CONECT HG1 1 CG CONECT HG2 1 CG CONECT HF1 1 CF CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HI3 1 CI CONECT HN1 1 N10 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD END HET GCA 50 HETSYN GCA GCA-186 HETNAM GCA 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURAC HETNAM 2 GCA IL FORMUL GCA C19 H26 N2 O3 RESIDUE GCD 21 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOB 1 O6B END HET GCD 21 HETNAM GCD 4,5-DEHYDRO-D-GLUCURONIC ACID FORMUL GCD C6 H8 O7 RESIDUE GCG 97 CONECT C1 3 CA1 O11 O21 CONECT CA1 4 C1 CB1 N1 HA1 CONECT O11 2 C1 HO11 CONECT O21 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT N1 3 CA1 HN11 HN12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OD1 N2 CONECT OD1 1 CD1 CONECT N2 3 CD1 CA2 H2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HG2 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N1S CONECT O3 1 C3 CONECT N1S 3 C3 C2S HNS1 CONECT C2S 4 N1S C3S H2S1 H2S2 CONECT C3S 4 C2S C4S H3S1 H3S2 CONECT C4S 4 C3S C5S H4S1 H4S2 CONECT C5S 4 C4S N6S H5S1 H5S2 CONECT C7S 4 N6S C8S H7S1 H7S2 CONECT N6S 3 C5S C7S HNS6 CONECT C8S 4 C7S C9S H8S1 H8S2 CONECT C9S 4 C8S N11 H9S1 H9S2 CONECT N11 3 C9S C5 H10S CONECT C5 3 N11 CA5 O5 CONECT N5 3 CA5 C6 H5 CONECT CA5 4 C5 N5 HA51 HA52 CONECT O5 1 C5 CONECT C6 3 N5 CA6 O6 CONECT N6 3 CA6 CD7 H6 CONECT CA6 4 C6 N6 CB6 HA6 CONECT O6 1 C6 CONECT CB6 4 CA6 SG6 HB61 HB62 CONECT SG6 2 CB6 HG6 CONECT CD7 3 N6 CG7 OD7 CONECT C7 3 CA7 O17 O27 CONECT CA7 4 C7 CB7 N7 HA7 CONECT O17 2 C7 HO17 CONECT O27 1 C7 CONECT CB7 4 CA7 CG7 HB71 HB72 CONECT N7 3 CA7 HN71 HN72 CONECT CG7 4 CD7 CB7 HG71 HG72 CONECT OD7 1 CD7 CONECT HA1 1 CA1 CONECT HO11 1 O11 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 SG2 CONECT H3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HNS1 1 N1S CONECT H2S1 1 C2S CONECT H2S2 1 C2S CONECT H3S1 1 C3S CONECT H3S2 1 C3S CONECT H4S1 1 C4S CONECT H4S2 1 C4S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H7S1 1 C7S CONECT H7S2 1 C7S CONECT HNS6 1 N6S CONECT H8S1 1 C8S CONECT H8S2 1 C8S CONECT H9S1 1 C9S CONECT H9S2 1 C9S CONECT H10S 1 N11 CONECT H5 1 N5 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT H6 1 N6 CONECT HA6 1 CA6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG6 1 SG6 CONECT HA7 1 CA7 CONECT HO17 1 O17 CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HG71 1 CG7 CONECT HG72 1 CG7 END HET GCG 97 HETSYN GCG TRYPANOTHIONE HETNAM GCG BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE FORMUL GCG C27 H49 N9 O10 S2 RESIDUE GCH 76 CONECT C 4 O C1 C5 H12 CONECT O 2 C H1 CONECT C1 4 C C2 H10 H11 CONECT C2 4 C1 C3 C7 H9 CONECT C3 4 C2 C4 C6 C10 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 C C4 H2 H3 CONECT C6 4 C3 H6 H7 H8 CONECT C7 4 C2 C8 H17 H18 CONECT C8 4 C7 O1 C9 H16 CONECT O1 2 C8 H13 CONECT C9 4 C8 C10 C14 H15 CONECT C10 4 C3 C9 C11 H14 CONECT C11 4 C10 C12 H41 H42 CONECT C12 4 C11 C13 O3 H40 CONECT C13 4 C12 C14 C17 C23 CONECT C14 4 C9 C13 C15 H35 CONECT C15 4 C14 C16 H33 H34 CONECT C16 4 C15 C17 H31 H32 CONECT C17 4 C13 C16 C18 H30 CONECT C18 4 C17 C19 C20 H29 CONECT C19 4 C18 H19 H20 H21 CONECT C20 4 C18 C21 H27 H28 CONECT C21 4 C20 C22 H25 H26 CONECT C22 3 C21 N O2 CONECT N 3 C22 CA H24 CONECT CA 4 N C24 H22 H23 CONECT O2 1 C22 CONECT C23 4 C13 H36 H37 H38 CONECT O3 2 C12 H39 CONECT C24 3 CA O4 O5 CONECT O4 2 C24 H43 CONECT O5 1 C24 CONECT H12 1 C CONECT H1 1 O CONECT H10 1 C1 CONECT H11 1 C1 CONECT H9 1 C2 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H16 1 C8 CONECT H13 1 O1 CONECT H15 1 C9 CONECT H14 1 C10 CONECT H41 1 C11 CONECT H42 1 C11 CONECT H40 1 C12 CONECT H35 1 C14 CONECT H33 1 C15 CONECT H34 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H30 1 C17 CONECT H29 1 C18 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H24 1 N CONECT H22 1 CA CONECT H23 1 CA CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 O3 CONECT H43 1 O4 END HET GCH 76 HETSYN GCH N-CHOLYLGLYCINE HETNAM GCH GLYCOCHOLIC ACID FORMUL GCH C26 H43 N1 O6 RESIDUE GCK 58 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C14 H4 CONECT C5 3 C6 C4 O8 CONECT O8 2 C5 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O15 CONECT C14 3 N4 C9 C13 CONECT O15 2 C13 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 N20 N21 CONECT N20 3 C19 H201 H202 CONECT N21 3 C19 H211 H212 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H6 1 C6 CONECT H4 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT HOP3 1 O3P END HET GCK 58 HETNAM GCK PHOSPHORIC ACID 9-(2-GUANIDINOETHOXY-3-(2-DEOXY-BETA-D- HETNAM 2 GCK ERYTHROPENTOFURANOSYL))-3H-PYRIMIDO-[5,4-B][1,4]-BENZOO HETNAM 3 GCK XAZIN-2-ONE]-5'-ESTER FORMUL GCK C18 H24 N6 O9 P1 1+ RESIDUE GCL 46 CONECT C1 4 C2 C1' H11 H12 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C1' 4 C1 C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N2 3 C2 HN21 HN22 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET GCL 46 HETNAM GCL 1-CYCLOHEXYL-2-AMINO-3,4-DIHYDROXY-6-METHYLHEPTANE FORMUL GCL C14 H29 N1 O2 RESIDUE GCM 12 CONECT N 3 CA H H2 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET GCM 12 HETNAM GCM GLYCYLMETHYLENE GROUP FORMUL GCM C3 H7 N1 O1 RESIDUE GCN 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N2 3 C2 HN21 HN22 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GCN 24 HETNAM GCN 3-DEOXY-D-GLUCOSAMINE FORMUL GCN C6 H13 N1 O4 RESIDUE GCO 25 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET GCO 25 HETNAM GCO GLUCONIC ACID FORMUL GCO C6 H12 O7 RESIDUE GCP 50 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT C3B 4 PG PB H3B1 H3B2 CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GCP 50 HETNAM GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER FORMUL GCP C11 H18 N5 O13 P3 RESIDUE GCQ 39 CONECT O3B 2 PB H3B CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' F1 C1' F2 CONECT F1 1 C2' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT F2 1 C2' CONECT H3B 1 O3B CONECT H1B 1 O1B CONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET GCQ 39 HETSYN GCQ ((2R,3R,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1(2H)-YL)-4,4-DIF HETSYN 2 GCQ LUORO-3-HYDROXYTETRAHYDROFURAN-2-YL)METHYL TRIHYDROGEN HETSYN 3 GCQ DIPHOSPHATE HETNAM GCQ GEMCITABINE DIPHOSPHATE FORMUL GCQ C9 H13 F2 N3 O10 P2 RESIDUE GCR 95 CONECT C1 3 C10 N7 O1 CONECT C2 3 C11 N9 O2 CONECT C3 3 C36 N5 O3 CONECT C4 3 C13 N1 O4 CONECT C5 3 C14 N2 O5 CONECT C6 3 C35 N6 O6 CONECT C7 3 C16 N3 O7 CONECT C8 3 C17 N4 O17 CONECT C9 3 C37 N8 O8 CONECT C10 4 C1 C18 N1 H10 CONECT C11 4 C2 C38 N2 H11 CONECT C13 4 C4 C21 N3 H13 CONECT C14 4 C5 N7 H141 H142 CONECT C16 4 C7 C24 N4 H16 CONECT C17 4 C8 N9 H171 H172 CONECT C18 4 C10 C25 H181 H182 CONECT C21 4 C13 C27 H211 H212 CONECT C24 4 C16 C29 H241 H242 CONECT C25 4 C18 C30 H251 H252 CONECT C27 4 C21 C32 H271 H272 CONECT C29 4 C24 C34 H291 H292 CONECT C30 4 C25 N5 H301 H302 CONECT C32 4 C27 N6 H321 H322 CONECT C34 4 C29 N8 H341 H342 CONECT C35 4 C6 H351 H352 H353 CONECT C36 4 C3 H361 H362 H363 CONECT C37 4 C9 H371 H372 H373 CONECT C38 4 C11 O18 H381 H382 CONECT N1 3 C4 C10 HN1 CONECT N2 3 C5 C11 HN2 CONECT N3 3 C7 C13 HN3 CONECT N4 3 C8 C16 HN4 CONECT N5 3 C3 C30 O10 CONECT N6 3 C6 C32 O11 CONECT N7 3 C1 C14 HN7 CONECT N8 3 C9 C34 O14 CONECT N9 3 C2 C17 HN9 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 2 C3 GA CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 2 C6 GA CONECT O7 1 C7 CONECT O8 2 C9 GA CONECT O10 2 GA N5 CONECT O11 2 GA N6 CONECT O14 2 GA N8 CONECT O17 1 C8 CONECT O18 2 C38 H18 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT H18 1 O18 END HET GCR 95 HETNAM GCR GALLICHROME FORMUL GCR C28 H44 Ga1 N9 O13 RESIDUE GCS 25 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H31 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N2 3 C2 HN21 HN22 CONECT O1 2 C1 HO1 CONECT O3 2 C3 H32 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O1 CONECT H32 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GCS 25 HETSYN GCS 2-AMINO-2-DEOXY-D-GLUCOSE HETNAM GCS D-GLUCOSAMINE FORMUL GCS C6 H13 N1 O5 RESIDUE GCT 21 CONECT C1 4 C2 O5 HC11 HC12 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 HO6 CONECT O5 2 C1 C5 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HO6 1 O6B END HET GCT 21 HETNAM GCT 4,5-DIHYDROXY-TETRAHYDRO-PYRAN-2-CARBOXYLIC ACID FORMUL GCT C6 H10 O5 RESIDUE GCU 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOB 1 O6B END HET GCU 23 HETNAM GCU D-GLUCURONIC ACID FORMUL GCU C6 H10 O7 RESIDUE GCV 26 CONECT C7 4 O4 H71 H72 H73 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C7 C4 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOB 1 O6B END HET GCV 26 HETNAM GCV 4-O-METHYL-ALPHA-D-GLUCURONIC ACID FORMUL GCV C7 H12 O7 RESIDUE GCW 26 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT C7 4 O4 H71 H72 H73 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 C7 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOB 1 O6B END HET GCW 26 HETNAM GCW 4-O-METHYL-BETA-D-GLUCURONIC ACID FORMUL GCW C7 H12 O7 RESIDUE GD 1 END HET GD 1 HETNAM GD GADOLINIUM ATOM FORMUL GD Gd1 RESIDUE GD3 1 END HET GD3 1 HETNAM GD3 GADOLINIUM ION FORMUL GD3 Gd1 3+ RESIDUE GD7 27 CONECT C1 4 C6 H11 H12 H13 CONECT C2 4 C6 H21 H22 H23 CONECT C3 4 C6 H31 H32 H33 CONECT C4 4 C5 H41 H42 H43 CONECT C5 4 C4 C6 OH H5 CONECT C6 4 C1 C2 C3 C5 CONECT C7 4 P1 H71 H72 H73 CONECT OH 2 C5 P1 CONECT P1 4 C7 OH O11 HP1 CONECT O11 1 P1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HP1 1 P1 END HET GD7 27 HETNAM GD7 (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE FORMUL GD7 C7 H17 O2 P1 RESIDUE GDA 25 CONECT C1 4 C2 O5 O1 HA_1 CONECT C2 4 C1 C3 O2 HA CONECT C3 4 C2 C4 O3 HB CONECT C4 4 C3 C5 N4 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT N4 3 C4 H4N1 H4N2 CONECT O2 2 C2 H2 CONECT O3 2 C3 H3 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O1 2 C1 H1 CONECT HA_1 1 C1 CONECT HA 1 C2 CONECT HB 1 C3 CONECT HC 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H6 1 O6 CONECT H1 1 O1 END HET GDA 25 HETNAM GDA 4-DEOXY-4-AMINO-BETA-D-GLUCOSE FORMUL GDA C6 H13 N1 O5 RESIDUE GDB 51 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C1' 3 SG2 C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' O21 O22 CONECT O21 1 N2' CONECT O22 1 N2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N4' C5' CONECT N4' 3 C4' O41 O42 CONECT O41 1 N4' CONECT O42 1 N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GDB 51 HETNAM GDB 1-(S-GLUTATHIONYL)-2,4-DINITROBENZENE FORMUL GDB C16 H19 N5 O10 S1 RESIDUE GDC 64 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P P1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 O6 C5 N1 CONECT O6 1 C6 CONECT C5 3 N7 C6 C4 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1 4 C2A O1 O5 HC CONECT C2A 4 C1 C3 O2 H2A CONECT C3 4 C2A C4A O3 H3 CONECT C4A 4 C3 C5A O4 H4A CONECT C5A 4 C4A C6A O5 H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1 2 C1 P1 CONECT O2 2 C2A H2 CONECT O3 2 C3 HD CONECT O4 2 C4A H4 CONECT O5 2 C1 C5A CONECT O6A 2 C6A H6A CONECT P1 4 O2P O1 O1X O2X CONECT O1X 2 P1 H1PA CONECT O2X 1 P1 CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HC 1 C1 CONECT H2A 1 C2A CONECT H3 1 C3 CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H2 1 O2 CONECT HD 1 O3 CONECT H4 1 O4 CONECT H6A 1 O6A CONECT H1PA 1 O1X END HET GDC 64 HETNAM GDC GUANOSINE-5'-DIPHOSPHATE-BETA-L-GALACTOSE FORMUL GDC C16 H25 N5 O16 P2 RESIDUE GDD 64 CONECT N2 3 C2 H2N1 H2N2 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT O1B 2 PB C11 CONECT C11 4 O1B O51 C21 H11 CONECT O51 2 C11 C51 CONECT C51 4 O51 C61 C41 H51 CONECT C61 4 C51 O6A H611 H612 CONECT O6A 2 C61 H6A CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HC CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HD CONECT C41 4 C51 C31 O41 H41 CONECT O41 2 C41 HE CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT H11 1 C11 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H6A 1 O6A CONECT H21 1 C21 CONECT HC 1 O21 CONECT H31 1 C31 CONECT HD 1 O31 CONECT H41 1 C41 CONECT HE 1 O41 END HET GDD 64 HETNAM GDD GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE FORMUL GDD C16 H25 N5 O16 P2 RESIDUE GDL 28 CONECT C1 3 C2 O1 O5 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N1 O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N1 3 C2 C7 HB CONECT O1 1 C1 CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HB 1 N1 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H6 1 O6 END HET GDL 28 HETNAM GDL 2-ACETAMIDO-2-DEOXY-D-GLUCONO-1,5-LACTONE FORMUL GDL C8 H13 N1 O6 RESIDUE GDM 80 CONECT O1 1 C1 CONECT O2 2 C6 C23 CONECT O3 2 C7 C24 CONECT O4 1 C24 CONECT O5 2 C11 HO5 CONECT O6 2 C12 C27 CONECT O7 2 C17 C29 CONECT O8 1 C18 CONECT O9 1 C21 CONECT N1 3 C1 C20 HN1 CONECT N2 3 C24 HN21 HN22 CONECT C1 3 O1 N1 C2 CONECT C2 3 C1 C3 C22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 O2 C5 C7 H6 CONECT C7 4 O3 C6 C8 H7 CONECT C8 3 C7 C9 C25 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 C26 H10 CONECT C11 4 O5 C10 C12 H11 CONECT C12 4 O6 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C28 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 O7 C16 C18 CONECT C18 3 O8 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 N1 C19 C21 CONECT C21 3 O9 C16 C20 CONECT C22 4 C2 H221 H222 H223 CONECT C23 4 O2 H231 H232 H233 CONECT C24 3 O3 O4 N2 CONECT C25 4 C8 H251 H252 H253 CONECT C26 4 C10 H261 H262 H263 CONECT C27 4 O6 H271 H272 H273 CONECT C28 4 C14 H281 H282 H283 CONECT C29 4 O7 H291 H292 H293 CONECT HO5 1 O5 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET GDM 80 HETNAM GDM GELDANAMYCIN FORMUL GDM C29 H40 N2 O9 RESIDUE GDN 51 CONECT N1 3 CA1 HN1 HN2A CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT C1' 3 SG2 C2' C6' CONECT C2' 3 C1' C3' N2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N2' 3 C2' O2A O2B CONECT O2A 1 N2' CONECT O2B 1 N2' CONECT N4' 3 C4' O4A O4B CONECT O4A 1 N4' CONECT O4B 1 N4' CONECT HN1 1 N1 CONECT HN2A 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GDN 51 HETNAM GDN GLUTATHIONE S-(2,4 DINITROBENZENE) FORMUL GDN C16 H19 N5 O10 S1 RESIDUE GDP 43 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GDP 43 HETNAM GDP GUANOSINE-5'-DIPHOSPHATE FORMUL GDP C10 H15 N5 O11 P2 RESIDUE GDR 63 CONECT PB 4 O3A O1B O2B O3B CONECT O3A 2 PB PA CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT PA 4 O3A O1A O2A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5' H5'' CONECT C4D 4 C5D O4D C3D H4' CONECT O4D 2 C4D C1D CONECT C1D 4 O4D N9 C2D H1' CONECT N9 3 C1D C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2D 4 C1D O2D C3D H2' CONECT O2D 2 C2D HO2A CONECT C3D 4 C4D C2D O3D H3' CONECT O3D 2 C3D HO3A CONECT C1' 4 O3B C2' O5' HC1' CONECT C2' 4 C1' O2' C3' HC2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' HC3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' HC4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' HC5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' HC61 HC62 HC63 CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5' 1 C5D CONECT H5'' 1 C5D CONECT H4' 1 C4D CONECT H1' 1 C1D CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2D CONECT HO2A 1 O2D CONECT H3' 1 C3D CONECT HO3A 1 O3D CONECT HC1' 1 C1' CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HC4' 1 C4' CONECT HO4' 1 O4' CONECT HC5' 1 C5' CONECT HC61 1 C6' CONECT HC62 1 C6' CONECT HC63 1 C6' END HET GDR 63 HETNAM GDR GUANOSINE-5'-DIPHOSPHATE-RHAMNOSE FORMUL GDR C16 H25 N5 O15 P2 RESIDUE GDS 72 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 SG5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 OE3 OE4 CONECT OE3 1 C3 CONECT OE4 2 C3 HO4 CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 N4 C4 HA41 HA42 CONECT C4 3 CA4 OE5 OE6 CONECT OE5 1 C4 CONECT OE6 2 C4 HO6 CONECT C5 3 N4 O5 CA5 CONECT O5 1 C5 CONECT CA5 4 C5 N5 CB5 HA5 CONECT N5 3 CA5 CD6 HN5 CONECT CB5 4 CA5 SG5 HB51 HB52 CONECT SG5 2 SG2 CB5 CONECT CA6 4 C6 N6 CB6 HA6 CONECT C6 3 CA6 OE7 OE8 CONECT OE7 1 C6 CONECT OE8 2 C6 HO8 CONECT N6 3 CA6 HN61 HN62 CONECT CB6 4 CA6 CG6 HB61 HB62 CONECT CG6 4 CB6 CD6 HG61 HG62 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO4 1 OE4 CONECT HN4 1 N4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HO6 1 OE6 CONECT HA5 1 CA5 CONECT HN5 1 N5 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HA6 1 CA6 CONECT HO8 1 OE8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG61 1 CG6 CONECT HG62 1 CG6 END HET GDS 72 HETNAM GDS OXIDIZED GLUTATHIONE DISULFIDE FORMUL GDS C20 H32 N6 O12 S2 RESIDUE GDU 60 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET GDU 60 HETSYN GDU UDP-D-GALACTOPYRANOSE HETNAM GDU GALACTOSE-URIDINE-5'-DIPHOSPHATE FORMUL GDU C15 H24 N2 O17 P2 RESIDUE GDV 47 CONECT O1 1 C10 CONECT C10 3 O1 C12 N4 CONECT C12 4 C10 H121 H122 H123 CONECT N4 3 C10 C2 H4 CONECT C2 4 N4 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 HB CONECT O4 2 C4 HC CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 O5 H6C1 H6C2 CONECT O5 2 C6 HD CONECT C1 3 C2 N1 N2 CONECT N1 3 C5 C1 C7 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 N2 C9 CONECT N2 3 C1 C8 HE CONECT C9 3 C8 O2 N3 CONECT O2 1 C9 CONECT N3 3 C9 C11 HF CONECT C11 3 N3 C17 C13 CONECT C17 3 C11 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C11 C14 H13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H4 1 N4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT HB 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HD 1 O5 CONECT H7 1 C7 CONECT HE 1 N2 CONECT HF 1 N3 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET GDV 47 HETNAM GDV (5R,6R,7R,8S)-8-(ACETYLAMINO)-6,7-DIHYDROXY-5-(HYDROXYM HETNAM 2 GDV ETHYL)-N-PHENYL-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYR HETNAM 3 GDV IDINE-2-CARBOXAMIDE FORMUL GDV C17 H21 N4 O5 1+ RESIDUE GDX 63 CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 HN1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1D CONECT C1D 4 N9 C2D O4D H1' CONECT C2D 4 C1D O2D C3D H2' CONECT O2D 2 C2D HO2A CONECT C3D 4 C2D O3D C4D H3' CONECT O3D 2 C3D HO3A CONECT C4D 4 C3D O4D C5D H4' CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H5'2 H5'1 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB HOB2 CONECT O3B 1 PB CONECT O1B 2 PB C1' CONECT C1' 4 O1B O5' C2' HC1' CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' HC5' CONECT C6' 3 C5' O6A O6B CONECT O6A 1 C6' CONECT O6B 2 C6' HO6B CONECT C2' 4 C1' O2' C3' HC2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' HC3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C5' C3' O4' HC4' CONECT O4' 2 C4' HO4' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1D CONECT H2' 1 C2D CONECT HO2A 1 O2D CONECT H3' 1 C3D CONECT HO3A 1 O3D CONECT H4' 1 C4D CONECT H5'2 1 C5D CONECT H5'1 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HC1' 1 C1' CONECT HC5' 1 C5' CONECT HO6B 1 O6B CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HC4' 1 C4' CONECT HO4' 1 O4' END HET GDX 63 HETNAM GDX GUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-D-MANNOPYRAN HETNAM 2 GDX OSYL ESTER FORMUL GDX C16 H23 N5 O17 P2 RESIDUE GE1 24 CONECT C5 4 O C4 C6 H5 CONECT O 2 C5 C1 CONECT C1 4 O O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C5 C3 H41 H42 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C6 HN11 HN12 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET GE1 24 HETNAM GE1 3,4-DIDEOXY-2,6-AMINO-ALPHA-D GALACTOPYRANOSE FORMUL GE1 C6 H14 N2 O2 RESIDUE GE2 23 CONECT C5 4 C C4 N6 H5 CONECT C 4 C5 C1 H1A H2 CONECT C1 4 C N1 C2 H1 CONECT N1 3 C1 HN11 HN12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O32 C4 H3 CONECT O32 2 C3 HOW CONECT C4 4 C5 C3 H41 H42 CONECT N6 3 C5 HN61 HN62 CONECT H5 1 C5 CONECT H1A 1 C CONECT H2 1 C CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HOW 1 O32 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET GE2 23 HETNAM GE2 3,5-DIAMINO-CYCLOHEXANOL FORMUL GE2 C6 H14 N2 O1 RESIDUE GE3 27 CONECT C 4 C1 O3 H1 H2A CONECT C1 4 C O11 C2 C41 CONECT O11 2 C1 HOB CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 OH H3 CONECT C4 4 C3 O4 O3 H4 CONECT O4 2 C4 HO4 CONECT O3 2 C C4 CONECT OH 2 C3 HOH CONECT N1 3 C2 C31 HN1 CONECT C31 4 N1 H311 H312 H313 CONECT C41 4 C1 H411 H412 H413 CONECT H1 1 C CONECT H2A 1 C CONECT HOB 1 O11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HOH 1 OH CONECT HN1 1 N1 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET GE3 27 HETNAM GE3 5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL FORMUL GE3 C7 H15 N1 O4 RESIDUE GEA 142 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 N8 HC41 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 N8 HC71 HC72 CONECT N8 3 C4 C7 C9 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 N15 H111 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 3 O13 N15 C16 CONECT N15 2 C11 C14 CONECT C16 3 C14 C17 N20 CONECT C17 3 C16 S18 H171 CONECT S18 2 C17 C19 CONECT C19 3 S18 N20 C21 CONECT N20 2 C16 C19 CONECT C21 3 C19 C22 N26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C86 CONECT C25 3 C24 N26 C27 CONECT N26 2 C21 C25 CONECT C27 3 C25 C28 N31 CONECT C28 3 C27 S29 H281 CONECT S29 2 C28 C30 CONECT C30 3 S29 N31 C32 CONECT N31 2 C27 C30 CONECT C32 3 C30 C33 N36 CONECT C33 3 C32 S34 H331 CONECT S34 2 C33 C35 CONECT C35 3 S34 N36 C37 CONECT N36 2 C32 C35 CONECT C37 4 C35 C38 N46 H371 CONECT C38 4 C37 O39 C40 H381 CONECT O39 2 C38 HO39 CONECT C40 3 C38 C41 C45 CONECT C41 3 C40 C42 H411 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C44 H431 CONECT C44 3 C43 C45 H441 CONECT C45 3 C40 C44 H451 CONECT N46 3 C37 C47 H46 CONECT C47 3 N46 O48 C49 CONECT O48 1 C47 CONECT C49 4 C47 N50 H491 H492 CONECT N50 3 C49 C51 H501 CONECT C51 3 N50 O52 C53 CONECT O52 1 C51 CONECT C53 3 C51 C54 N57 CONECT C54 3 C53 S55 C58 CONECT S55 2 C54 C56 CONECT C56 3 S55 N57 C61 CONECT N57 2 C53 C56 CONECT C58 4 C54 O59 H581 H582 CONECT O59 2 C58 C60 CONECT C60 4 O59 H601 H602 H603 CONECT C61 4 C56 C62 N65 H611 CONECT C62 4 C61 C63 C64 H621 CONECT C63 4 C62 H631 H632 H633 CONECT C64 4 C62 H641 H642 H643 CONECT N65 3 C61 C66 H651 CONECT C66 3 N65 O67 C68 CONECT O67 1 C66 CONECT C68 3 C66 C69 N72 CONECT C69 3 C68 S70 C73 CONECT S70 2 C69 C71 CONECT C71 3 S70 N72 C74 CONECT N72 2 C68 C71 CONECT C73 4 C69 H731 H732 H733 CONECT C74 4 C71 C75 N80 H741 CONECT C75 4 C74 C76 H751 H752 CONECT C76 3 C75 O77 N78 CONECT O77 1 C76 CONECT N78 3 C76 C79 H781 CONECT C79 4 N78 H791 H792 H793 CONECT N80 3 C74 C81 H801 CONECT C81 3 N80 O82 C83 CONECT O82 1 C81 CONECT C83 3 C81 C84 N87 CONECT C84 3 C83 S85 H841 CONECT S85 2 C84 C86 CONECT C86 3 C24 S85 N87 CONECT N87 2 C83 C86 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H171 1 C17 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H281 1 C28 CONECT H331 1 C33 CONECT H371 1 C37 CONECT H381 1 C38 CONECT HO39 1 O39 CONECT H411 1 C41 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H441 1 C44 CONECT H451 1 C45 CONECT H46 1 N46 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 N50 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H611 1 C61 CONECT H621 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H633 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H651 1 N65 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H733 1 C73 CONECT H741 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H781 1 N78 CONECT H791 1 C79 CONECT H792 1 C79 CONECT H793 1 C79 CONECT H801 1 N80 CONECT H841 1 C84 END HET GEA 142 HETSYN GEA GE2270A HETNAM GEA GE2270A FORMUL GEA C56 H55 N15 O10 S6 RESIDUE GEG 20 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' H2' CONECT C1 4 C1' C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT N3 3 C3 H3N1 H3N2 CONECT H2' 1 O2' CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H3N1 1 N3 CONECT H3N2 1 N3 END HET GEG 20 HETNAM GEG (4E)-4-AMINOHEX-4-ENOIC ACID FORMUL GEG C6 H11 N1 O2 RESIDUE GEL 76 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 P2 CONECT P2 4 O2 O1P O2P C22 CONECT O1P 1 P2 CONECT O2P 2 P2 HOP2 CONECT C22 4 P2 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 P3 CONECT P3 4 O3 O3P O4P O5P CONECT O3P 1 P3 CONECT O4P 2 P3 HOP4 CONECT O5P 2 P3 C31 CONECT C31 4 O5P C32 H311 H312 CONECT C32 4 C31 N3 H321 H322 CONECT N3 3 C32 HN31 HN32 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2 1 C2 CONECT HOP2 1 O2P CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOP4 1 O4P CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GEL 76 HETNAM GEL 1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3-PHOSPHOETHANO HETNAM 2 GEL LAMINE FORMUL GEL C20 H45 N1 O8 P2 RESIDUE GEM 28 CONECT C8 4 S7 C9 C10 HC8 CONECT S7 2 C8 C6 CONECT C6 4 S7 C5 HC61 HC62 CONECT C5 4 C6 N3 HC51 HC52 CONECT N3 3 C5 C1 HN3 CONECT C1 3 N3 N4 N2 CONECT N4 3 C1 HN41 HN42 CONECT N2 2 C1 HN21 CONECT C9 3 C8 O14 O15 CONECT O14 2 C9 HO41 CONECT O15 1 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 HO31 CONECT HC8 1 C8 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN21 1 N2 CONECT HO41 1 O14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO31 1 O13 END HET GEM 28 HETSYN GEM 2-GUANIDINOETHYLTHIO)SUCCINIC ACID; GUANIDINOETHYL MERC HETSYN 2 GEM APTOSUCCINIC ACID; GEMSA HETNAM GEM (2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID FORMUL GEM C7 H13 N3 O4 S1 RESIDUE GEN 30 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 O9 H8 CONECT O9 2 C8 C10 CONECT C10 3 C1 C5 O9 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O14 C15 CONECT O14 2 C14 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H1 1 C1 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H15 1 C15 CONECT H16 1 C16 END HET GEN 30 HETSYN GEN 5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE HETSYN 2 GEN ; 4',5,7-TRIHYDROXYISOFLAVONE; PRUNETOL; GENISTEOL HETNAM GEN GENISTEIN FORMUL GEN C15 H10 O5 RESIDUE GEO 29 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C2' 4 C1' F1 F2 C3' CONECT F1 1 C2' CONECT F2 1 C2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H3' 1 C3' CONECT H1 1 O3' END HET GEO 29 HETSYN GEO 2',2'-DIFLUORODEOXYCYTIDINE HETNAM GEO GEMCITABINE FORMUL GEO C9 H11 F2 N3 O4 RESIDUE GEP 53 CONECT N1 4 C2 C6 C7 C8 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C13 C17 HN6 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 HO3 CONECT O24 1 C22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN6 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO3 1 O23 END HET GEP 53 HETNAM GEP N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM HETNAM 2 GEP ION FORMUL GEP C19 H29 N2 O3 1+ RESIDUE GEQ 53 CONECT C1A 3 C2A C6A H1A CONECT C2A 3 C1A C3A C1B CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A N9A CONECT C6A 3 C1A C5A C7A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A N9A H8A CONECT N9A 3 C5A C8A H9A CONECT C1B 3 C2A O2B N1C CONECT O2B 1 C1B CONECT N1C 3 C1B C2C C6C CONECT C2C 4 N1C C3C H2C1 H2C2 CONECT C3C 4 C2C N4C H3C1 H3C2 CONECT N4C 3 C3C C5C C1D CONECT C5C 4 N4C C6C H5C1 H5C2 CONECT C6C 4 N1C C5C H6C1 H6C2 CONECT C1D 4 N4C C1E C1F H1D CONECT C1E 3 C1D C2E C6E CONECT C2E 3 C1E C3E H2E CONECT C3E 3 C2E C4E H3E CONECT C4E 3 C3E C5E H4E CONECT C5E 3 C4E C6E H5E CONECT C6E 3 C1E C5E C6F CONECT C1F 3 C1D C2F C6F CONECT C2F 3 C1F C3F H2F CONECT C3F 3 C2F C4F H3F CONECT C4F 3 C3F C5F H4F CONECT C5F 3 C4F C6F H5F CONECT C6F 3 C6E C1F C5F CONECT H1A 1 C1A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 N9A CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H1D 1 C1D CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F END HET GEQ 53 HETSYN GEQ GENZ-10850 HETNAM GEQ 5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDO HETNAM 2 GEQ LE FORMUL GEQ C26 H23 N3 O1 RESIDUE GER 54 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET GER 54 HETNAM GER GERAN-8-YL GERAN FORMUL GER C20 H34 RESIDUE GET 74 CONECT C11 4 O11 C21 O51 H111 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H311 CONECT O31 2 C31 H31 CONECT C41 4 C31 O41 C51 H411 CONECT O41 2 C41 H41 CONECT C51 4 C41 O51 C61 H511 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 C71 H611 CONECT O61 2 C61 H61 CONECT C71 4 C61 H711 H712 H713 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H421 CONECT C52 4 C42 O52 C62 H521 CONECT O52 2 C52 H52 CONECT C62 4 C12 C52 O62 H621 CONECT O62 2 C62 C13 CONECT C13 4 O62 C23 O53 H131 CONECT C23 4 C13 O23 C33 H231 CONECT O23 2 C23 H23 CONECT C33 4 C23 N33 C43 H331 CONECT N33 3 C33 C93 H33 CONECT C93 4 N33 H931 H932 H933 CONECT C43 4 C33 O43 C83 C53 CONECT O43 2 C43 H43 CONECT C83 4 C43 H831 H832 H833 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C13 C53 CONECT H111 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H311 1 C31 CONECT H31 1 O31 CONECT H411 1 C41 CONECT H41 1 O41 CONECT H511 1 C51 CONECT H611 1 C61 CONECT H61 1 O61 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H421 1 C42 CONECT H521 1 C52 CONECT H52 1 O52 CONECT H621 1 C62 CONECT H131 1 C13 CONECT H231 1 C23 CONECT H23 1 O23 CONECT H331 1 C33 CONECT H33 1 N33 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT H43 1 O43 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H531 1 C53 CONECT H532 1 C53 END HET GET 74 HETSYN GET G418 HETNAM GET GENETICIN FORMUL GET C20 H40 N4 O10 RESIDUE GFF 49 CONECT P1 4 O1A O2A O3A O5' CONECT O1A 2 P1 H1A CONECT O2A 1 P1 CONECT O3A 2 P1 P2 CONECT O5' 2 P1 C5' CONECT P2 4 O3A O1B O2B C3B CONECT O1B 2 P2 H1B CONECT O2B 1 P2 CONECT C3B 4 P2 F1B F2B P3 CONECT F1B 1 C3B CONECT F2B 1 C3B CONECT P3 4 C3B O1G O2G O3G CONECT O1G 2 P3 H1G CONECT O2G 1 P3 CONECT O3G 2 P3 H3G CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H1G 1 O1G CONECT H3G 1 O3G END HET GFF 49 HETNAM GFF 2'-DEOXY-5'-O-[({[DIFLUORO(PHOSPHONO)METHYL](HYDROXY)PH HETNAM 2 GFF OSPHORYL}OXY)(HYDROXY)PHOSPHORYL]GUANOSINE FORMUL GFF C11 H16 F2 N5 O12 P3 RESIDUE GFG 66 CONECT O63 2 C63 HO63 CONECT C63 4 O63 C53 H631 H632 CONECT C53 4 C63 O53 C43 H53 CONECT O53 2 C53 C13 CONECT C43 4 C53 O43 C33 H43 CONECT O43 2 C43 HO43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C33 O23 C13 H23 CONECT O23 2 C23 HO23 CONECT C13 4 O53 C23 O13 H13 CONECT O13 2 C13 C32 CONECT C32 4 O13 C42 C22 H32 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C42 HO42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C22 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT C22 4 C32 O52 C12 O1 CONECT C12 4 C22 O12 H121 H122 CONECT O12 2 C12 HO12 CONECT O1 2 C22 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT HO63 1 O63 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H53 1 C53 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H13 1 C13 CONECT H32 1 C32 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET GFG 66 HETSYN GFG O-ALPHA-D-GLUCOPYRANOSYL-(1 3)-ALPHA-D-FRUCTOFURANOSYL- HETSYN 2 GFG (2 1)-ALPHA-D-GLUCOPYRANOSIDE HETNAM GFG ALPHA-D-GLUCOPYRANOSYL-(1->3)-ALPHA-D-FRUCTOFURANOSYL A HETNAM 2 GFG LPHA-D-GALACTOPYRANOSIDE FORMUL GFG C18 H32 O16 RESIDUE GFL 37 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' F H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT F 1 C2' CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GFL 37 HETSYN GFL 2'-FLUORO-2-DEOXY-GUANOSINE-5'-MONOPHOSPHATE HETNAM GFL 2-AMINO-9-(2-DEOXY-2-FLUORO-5-O-PHOSPHONO-BETA-D-ARABIN HETNAM 2 GFL OFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE FORMUL GFL C10 H13 F1 N5 O7 P1 RESIDUE GFP 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT F2 1 C2 CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET GFP 28 HETNAM GFP 2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE-1-PHOSPHATE FORMUL GFP C6 H12 F1 O8 P1 RESIDUE GG1 52 CONECT N1 3 C3 C25 C1 CONECT C4 4 C21 N6 H41 H42 CONECT C5 3 C22 N6 O2 CONECT C6 3 C8 C2 H6 CONECT C7 2 C8 C26 CONECT C8 3 C6 C7 C23 CONECT C10 3 C13 C24 C19 CONECT C13 3 C10 C15 H13 CONECT C15 3 C13 C21 H15 CONECT C17 3 C21 C19 H17 CONECT C20 3 C11 C16 C14 CONECT C21 3 C4 C15 C17 CONECT C22 3 C5 C3 C23 CONECT C24 3 C10 O6 O5 CONECT C26 2 C7 C11 CONECT O6 1 C24 CONECT O5 2 C24 HO5 CONECT C19 3 C10 C17 H19 CONECT N6 3 C4 C5 C1 CONECT O2 1 C5 CONECT C3 3 N1 C22 C2 CONECT C2 3 C6 C3 H2 CONECT C25 4 N1 H251 H252 H253 CONECT C1 3 N1 N6 O1 CONECT O1 1 C1 CONECT C23 3 C8 C22 H23 CONECT C11 4 C20 C26 H111 H112 CONECT C16 3 C20 C18 H16 CONECT C18 3 C16 C9 H18 CONECT C14 3 C20 C12 H14 CONECT C12 3 C14 C9 H12 CONECT C9 3 C18 C12 H9 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HO5 1 O5 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H23 1 C23 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H9 1 C9 END HET GG1 52 HETNAM GG1 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-D HETNAM 2 GG1 IHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID FORMUL GG1 C26 H20 N2 O4 RESIDUE GG2 59 CONECT C1 3 C2 O4 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT O4 2 C1 C15 CONECT N6 2 C10 N1 CONECT C7 3 C22 N5 C44 CONECT C8 3 C13 N5 O3 CONECT C10 3 N6 C11 C12 CONECT C11 3 C10 O1 N3 CONECT C12 3 C10 C13 C17 CONECT C13 3 C8 C12 N1 CONECT C14 3 C16 C44 H14 CONECT C15 4 O4 H151 H152 H153 CONECT C16 3 C14 N2 C18 CONECT C19 3 N2 O2 C23 CONECT C20 4 C21 N2 H201 H202 CONECT C21 4 C20 C25 H211 H212 CONECT C22 3 C7 C18 H22 CONECT C24 4 N5 C17 H241 H242 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 N6 C13 C4 CONECT N5 3 C7 C8 C24 CONECT C44 3 C7 C14 H44 CONECT N2 3 C16 C19 C20 CONECT C18 3 C16 C22 H18 CONECT O3 1 C8 CONECT C25 4 C21 C23 H251 H252 CONECT O2 1 C19 CONECT C23 4 C19 C25 H231 H232 CONECT O1 1 C11 CONECT N3 3 C11 HN31 HN32 CONECT C17 4 C12 C24 H171 H172 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H44 1 C44 CONECT H18 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H171 1 C17 CONECT H172 1 C17 END HET GG2 59 HETNAM GG2 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHE HETNAM 2 GG2 NYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CA HETNAM 3 GG2 RBOXAMIDE FORMUL GG2 C25 H25 N5 O4 RESIDUE GG6 18 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C1 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C1 4 C2 O2 P H1 CONECT O2 2 C1 HO2 CONECT P 4 C1 O3 O4 O5 CONECT O3 1 P CONECT O4 2 P HO4 CONECT O5 2 P HO5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET GG6 18 HETNAM GG6 [(1S,2S)-1,2-DIHYDROXYPROPYL]PHOSPHONIC ACID FORMUL GG6 C3 H9 O5 P1 RESIDUE GG7 15 CONECT O1A 1 P CONECT P 4 O1A O1B CA O1C CONECT O1B 2 P HO1B CONECT CA 4 P CB N HA CONECT CB 4 CA HB1 HB2 HB3 CONECT N 3 CA HN1 HN2 CONECT O1C 2 P HO1C CONECT HO1B 1 O1B CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN1 1 N CONECT HN2 1 N CONECT HO1C 1 O1C END HET GG7 15 HETNAM GG7 [(1R)-1-AMINOETHYL]PHOSPHONIC ACID FORMUL GG7 C2 H8 N1 O3 P1 RESIDUE GGA 70 CONECT C1 3 O2 O4 C6 CONECT O2 1 C1 CONECT O4 2 C1 HO4 CONECT C6 4 C1 N8 C10 H6 CONECT N8 3 C6 HN81 HN82 CONECT C10 4 C6 C12 H101 H102 CONECT C12 4 C10 C14 H121 H122 CONECT C14 3 C12 O16 N18 CONECT O16 1 C14 CONECT N18 3 C14 C20 HN18 CONECT C20 4 N18 C22 C24 H20 CONECT C22 4 C20 H221 H222 H223 CONECT C24 3 C20 O26 N30 CONECT O26 1 C24 CONECT N30 3 C24 C29 HN30 CONECT C29 4 N30 P34 H291 H292 CONECT P34 4 C29 C33 O56 O58 CONECT C33 4 P34 C35 H331 H332 CONECT C35 4 C33 C37 H351 H352 CONECT C37 4 C35 C39 H371 H372 CONECT C39 4 C37 N44 H391 H392 CONECT N44 3 C39 C43 HN44 CONECT C43 4 N44 C45 H431 H432 CONECT C45 4 C43 C47 H451 H452 CONECT C47 4 C45 C49 H471 H472 CONECT C49 4 C47 N54 H491 H492 CONECT N54 3 C49 H541 H542 CONECT O56 1 P34 CONECT O58 2 P34 P60 CONECT P60 4 O58 O62 O64 O66 CONECT O62 2 P60 HO62 CONECT O64 2 P60 HO64 CONECT O66 1 P60 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN30 1 N30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HN44 1 N44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H541 1 N54 CONECT H542 1 N54 CONECT HO62 1 O62 CONECT HO64 1 O64 END HET GGA 70 HETNAM GGA D-GAMMA-GLUTAMYL-N-{[(R)-{4-[(4-AMINOBUTYL)AMINO]BUTYL} HETNAM 2 GGA (PHOSPHONOOXY)PHOSPHORYL]METHYL}-D-ALANINAMIDE FORMUL GGA C17 H37 N5 O9 P2 RESIDUE GGB 24 CONECT N 3 CA HN1A HN2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB OD HCG1 HCG2 CONECT C 3 CA OA1 OA2 CONECT OD 2 CG NE CONECT NE 3 OD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT HN1A 1 N CONECT HN2 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT HOA2 1 OA2 END HET GGB 24 HETSYN GGB L-2-AMINO-4-(GUANIDINOOXY)BUTYRIC ACID HETNAM GGB L-CANAVANINE FORMUL GGB C5 H12 N4 O3 RESIDUE GGC 56 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT C1 3 O11 O12 CA1 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 CB1 C1 N1 HA1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C10 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT C1' 3 C2' C8A H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C4A H4' CONECT C4A 3 C4' C8A C5' CONECT C8A 3 C1' C4A C8' CONECT C8' 3 C8A C7' H8' CONECT C7' 3 C8' C6' H7' CONECT C6' 3 C7' C5' H6' CONECT C5' 3 C4A C6' C10 CONECT C10 4 SG2 C5' H101 H102 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HO2 1 O12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H8' 1 C8' CONECT H7' 1 C7' CONECT H6' 1 C6' CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 END HET GGC 56 HETNAM GGC 1-MENAPHTHYL GLUTATHIONE CONJUGATE FORMUL GGC C21 H25 N3 O6 S1 RESIDUE GGD 161 CONECT CA1 4 CA2 OA1 OA5 HA11 CONECT CA2 4 CA1 CA3 OA2 HA21 CONECT CA3 4 CA2 CA4 OB1 HA31 CONECT CA4 4 CA3 CA5 OA4 HA41 CONECT CA5 4 CA4 CA6 OA5 HA51 CONECT CA6 4 CA5 OA6 HA61 HA62 CONECT OA1 2 CA1 CC3 CONECT OA2 2 CA2 HO21 CONECT OA4 2 CA4 HO41 CONECT OA5 2 CA1 CA5 CONECT OA6 2 CA6 HO61 CONECT OB6 2 CB6 HO6 CONECT CB1 4 CB2 OB1 OB5 HB11 CONECT CB2 4 CB1 CB3 OB2 HB21 CONECT CB3 4 CB2 CB4 OB3 HB31 CONECT CB4 4 CB3 CB5 OB4 HB41 CONECT CB5 4 CB4 CB6 OB5 HB51 CONECT CB6 4 OB6 CB5 HB61 HB62 CONECT OB1 2 CA3 CB1 CONECT OB2 2 CB2 HO2 CONECT OB3 2 CB3 HO3 CONECT OB4 2 CB4 HO4 CONECT OB5 2 CB1 CB5 CONECT CC3 4 OA1 CC4 HC31 HC32 CONECT CC4 4 CC3 OC6 CC6 HC41 CONECT OC6 2 CC4 CC5 CONECT CC5 3 OC6 OC7 C14 CONECT OC7 1 CC5 CONECT CC6 4 CC4 OC8 HC61 HC62 CONECT OC8 2 CC6 CC7 CONECT CC7 3 OC8 OC9 C31 CONECT OC9 1 CC7 CONECT C14 4 CC5 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 4 C23 C25 H241 H242 CONECT C31 4 CC7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C48 H301 H302 CONECT C48 4 C30 H481 H482 H483 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 H471 H472 H473 CONECT HA11 1 CA1 CONECT HA21 1 CA2 CONECT HA31 1 CA3 CONECT HA41 1 CA4 CONECT HA51 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HO21 1 OA2 CONECT HO41 1 OA4 CONECT HO61 1 OA6 CONECT HO6 1 OB6 CONECT HB11 1 CB1 CONECT HB21 1 CB2 CONECT HB31 1 CB3 CONECT HB41 1 CB4 CONECT HB51 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HO2 1 OB2 CONECT HO3 1 OB3 CONECT HO4 1 OB4 CONECT HC31 1 CC3 CONECT HC32 1 CC3 CONECT HC41 1 CC4 CONECT HC61 1 CC6 CONECT HC62 1 CC6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET GGD 161 HETSYN GGD GLUCOSYL-GALACTOSYL DIACYL-GLYCEROL HETNAM GGD NONADEC-10-ENOIC ACID 2-[3,4-DIHYDROXY-6-HYDROXYMETHYL- HETNAM 2 GGD 5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2- HETNAM 3 GGD YLOXY)-TETRAHYDRO-PYRAN-2-YLOXY]-1-OCTADEC-9-ENOYLOXYME HETNAM 4 GGD THYL-ETHYL ESTER FORMUL GGD C52 H94 O15 RESIDUE GGH 49 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 O6 N1 CONECT P1 4 O1A O2A O3A O5' CONECT P2 4 O3A O1B O2B C3B CONECT O6 1 C6 CONECT O1A 2 P1 HO1A CONECT O2A 1 P1 CONECT O3A 2 P1 P2 CONECT O5' 2 P1 C5' CONECT O1B 1 P2 CONECT O2B 2 P2 HO2B CONECT C3B 4 P2 P3 H3B1 H3B2 CONECT P3 4 C3B O1G O2G O3G CONECT O1G 2 P3 HO1G CONECT O2G 2 P3 HO2G CONECT O3G 1 P3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C4 C1' C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HO1G 1 O1G CONECT HO2G 1 O2G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET GGH 49 HETNAM GGH 2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)PHOSPHO HETNAM 2 GGH RYL]OXY}PHOSPHORYL)GUANOSINE FORMUL GGH C11 H18 N5 O12 P3 RESIDUE GGL 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CC HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB C HG1 HG2 CONECT CC 3 CA O1 O2 CONECT O1 1 CC CONECT O2 2 CC HO2 CONECT C 3 CG O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HO2 1 O2 CONECT HXT 1 OXT END HET GGL 19 HETNAM GGL GAMMA-GLUTAMIC ACID FORMUL GGL C5 H9 N1 O4 RESIDUE GGO 47 CONECT C5 4 C6 N4 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 O C14 CONECT C15 3 C7 C14 H15 CONECT C20 3 C21 C19 C27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 F CONECT C24 3 C22 C26 F25 CONECT C26 3 C24 C27 H26 CONECT N 3 C HN1 HN2 CONECT C 4 N C3 C19 H CONECT C3 4 C N4 H31 H32 CONECT N4 3 C5 C3 C16 CONECT C9 3 C8 C10 H9 CONECT O 2 C10 C12 CONECT C12 4 O O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 3 C10 C15 O13 CONECT C16 3 N4 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C20 C C18 H19 CONECT F 1 C22 CONECT F25 1 C24 CONECT C27 3 C20 C26 F28 CONECT F28 1 C27 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H26 1 C26 CONECT HN1 1 N CONECT HN2 1 N CONECT H 1 C CONECT H31 1 C3 CONECT H32 1 C3 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 END HET GGO 47 HETNAM GGO (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2, HETNAM 2 GGO 4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE FORMUL GGO C20 H19 F3 N2 O3 RESIDUE GGP 99 CONECT C1 4 C2 O6 C30 HC1 CONECT C2 4 C1 C3 O32 HC2 CONECT C3 4 C2 C4 O56 HC3 CONECT C4 4 C3 C5 O44 HC4 CONECT C5 4 C4 O6 O7 HC5 CONECT O6 2 C1 C5 CONECT O7 2 C5 C8 CONECT C8 3 O7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C18 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C12 H13 CONECT C14 3 C12 O15 C16 CONECT O15 2 C14 H15 CONECT C16 3 C14 O17 C18 CONECT O17 2 C16 H17 CONECT C18 3 C10 C16 H18 CONECT C19 3 O20 C21 O31 CONECT O20 1 C19 CONECT C21 3 C19 C22 C29 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O24 C25 CONECT O24 2 C23 H24 CONECT C25 3 C23 O26 C27 CONECT O26 2 C25 H26 CONECT C27 3 C25 O28 C29 CONECT O28 2 C27 H28 CONECT C29 3 C21 C27 H29 CONECT C30 4 C1 O31 H301 H302 CONECT O31 2 C19 C30 CONECT O32 2 C2 C33 CONECT C33 3 O32 O34 C35 CONECT O34 1 C33 CONECT C35 3 C33 C36 C43 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 O38 C39 CONECT O38 2 C37 H38 CONECT C39 3 C37 O40 C41 CONECT O40 2 C39 H40 CONECT C41 3 C39 O42 C43 CONECT O42 2 C41 H42 CONECT C43 3 C35 C41 H43 CONECT O44 2 C4 C45 CONECT C45 3 O44 O46 C47 CONECT O46 1 C45 CONECT C47 3 C45 C48 C55 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 O50 C51 CONECT O50 2 C49 H50 CONECT C51 3 C49 O52 C53 CONECT O52 2 C51 H52 CONECT C53 3 C51 O54 C55 CONECT O54 2 C53 H54 CONECT C55 3 C47 C53 H55 CONECT O56 2 C3 C57 CONECT C57 3 O56 O58 C59 CONECT O58 1 C57 CONECT C59 3 C57 C60 C67 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 O62 C63 CONECT O62 2 C61 H62 CONECT C63 3 C61 O64 C65 CONECT O64 2 C63 H64 CONECT C65 3 C63 O66 C67 CONECT O66 2 C65 H66 CONECT C67 3 C59 C65 H67 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H11 1 C11 CONECT H13 1 O13 CONECT H15 1 O15 CONECT H17 1 O17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H24 1 O24 CONECT H26 1 O26 CONECT H28 1 O28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H36 1 C36 CONECT H38 1 O38 CONECT H40 1 O40 CONECT H42 1 O42 CONECT H43 1 C43 CONECT H48 1 C48 CONECT H50 1 O50 CONECT H52 1 O52 CONECT H54 1 O54 CONECT H55 1 C55 CONECT H60 1 C60 CONECT H62 1 O62 CONECT H64 1 O64 CONECT H66 1 O66 CONECT H67 1 C67 END HET GGP 99 HETNAM GGP BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE FORMUL GGP C41 H32 O26 RESIDUE GGZ 43 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C2 C6 CONECT O3P 2 P1 HO3P CONECT P1 4 O3P O2' O1P O3' CONECT O2' 2 P1 C2' CONECT O1P 1 P1 CONECT O3' 2 P1 C3' CONECT C3' 4 O3' C4' C2' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P2 CONECT P2 4 O5' O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HO5P CONECT O6P 2 P2 S2 CONECT S2 4 O6P OS3 OS2 OS1 CONECT OS3 1 S2 CONECT OS2 2 S2 HOS2 CONECT OS1 1 S2 CONECT C2' 4 O2' C3' C1' H2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 HN61 HN62 CONECT N3 2 C2 C4 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HO3P 1 O3P CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5P 1 O5P CONECT HOS2 1 OS2 CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 END HET GGZ 43 HETNAM GGZ (2S,3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-({[(R)-H HETNAM 2 GGZ YDROXY(SULFOOXY)PHOSPHORYL]OXY}METHYL)TETRAHYDROFURO[3, HETNAM 3 GGZ 4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OXIDE FORMUL GGZ C10 H13 N5 O12 P2 S1 RESIDUE GH3 47 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'2 H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3'2 1 C3' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GH3 47 HETNAM GH3 3'-DEOXY-GUANOSINE-5'-TRIPHOSPHATE FORMUL GH3 C10 H16 N5 O13 P3 RESIDUE GHA 38 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C7 CONECT C5 4 C1 N4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 END HET GHA 38 HETSYN GHA GHAVAMIOL HETNAM GHA 1'-((1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL)-4-N-AMMONIUM)- HETNAM 2 GHA 1'-DEOXY-L-ERYTHRITOL-3'-SULFATE INNER SALT FORMUL GHA C9 H18 N1 O9 S1 3- RESIDUE GHG 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB OG1 CD HG CONECT OG1 2 CG HG1 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HG1 1 OG1 CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HXT 1 OXT END HET GHG 21 HETNAM GHG GAMMA-HYDROXY-GLUTAMINE FORMUL GHG C5 H10 N2 O4 RESIDUE GHP 21 CONECT N 3 CA H H2 CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HC2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET GHP 21 HETNAM GHP 4-HYDROXYPHENYLGLYCINE FORMUL GHP C8 H9 N1 O3 RESIDUE GI1 35 CONECT C1 3 C2 N10 N1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT C80 3 N10 C7 H80 CONECT N10 3 C1 C80 C5 CONECT O4 2 C4 HC CONECT C5 4 C4 N10 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT N1 3 C1 C7 H1 CONECT C7 3 C80 N1 C8 CONECT C8 4 C7 O8 O9 H8 CONECT O8 2 C8 HD CONECT C9 4 O9 H9C1 H9C2 H9C3 CONECT O9 2 C8 C9 CONECT H2 1 C2 CONECT H1 1 N1 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H80 1 C80 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H8 1 C8 CONECT HD 1 O8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET GI1 35 HETNAM GI1 METHOXYCARBONYL-SUBSTITUTED GLUCOIMIDAZOLE FORMUL GI1 C10 H17 N2 O6 1+ RESIDUE GI2 36 CONECT C1 4 C2 C7B H1C1 H1C2 CONECT C2 3 C1 O1 O5 CONECT C4 4 O1 H4C1 H4C2 H4C3 CONECT C1B 3 C2B N1B N2B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B N1B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HB CONECT O3B 2 C3B HC CONECT O4B 2 C4B HD CONECT N1B 3 C1B C5B C8B CONECT O6B 2 C6B H6B CONECT N2B 3 C1B C7B HA CONECT C7B 3 C1 N2B C8B CONECT C8B 3 N1B C7B H8B CONECT O1 2 C2 C4 CONECT O5 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H2B 1 C2B CONECT HA 1 N2B CONECT H3B 1 C3B CONECT HB 1 O2B CONECT H4B 1 C4B CONECT HC 1 O3B CONECT H5B 1 C5B CONECT HD 1 O4B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B 1 O6B CONECT H8B 1 C8B END HET GI2 36 HETNAM GI2 METHYL ACETATE-SUBSTITUTED GLUCOIMIDAZOLE FORMUL GI2 C11 H17 N2 O6 1+ RESIDUE GI3 30 CONECT C1 3 C2 N10 N1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT C80 3 N10 C7 H80 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT N10 3 C1 C80 C5 CONECT O4 2 C4 HC CONECT C5 4 C4 N10 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT N1 3 C1 C7 H1 CONECT C7 3 C80 N1 C8 CONECT C8 3 C7 O8 O9 CONECT O8 2 C8 H8 CONECT O9 1 C8 CONECT H2 1 C2 CONECT H1 1 N1 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT H80 1 C80 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H8 1 O8 END HET GI3 30 HETNAM GI3 CARBOXYLATE-SUBSTITUTED GLUCOIMIDAZOLE FORMUL GI3 C9 H13 N2 O6 1+ RESIDUE GI4 33 CONECT C1 4 C7B C2 H1C1 H1C2 CONECT C1B 3 C2B N1B N2B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B N1B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HB CONECT O3B 2 C3B HC CONECT O4B 2 C4B HD CONECT N1B 3 C1B C5B C8B CONECT O6B 2 C6B H6B CONECT N2B 3 C1B C7B HA CONECT C7B 3 C1 N2B C8B CONECT C8B 3 N1B C7B H8B CONECT C2 3 C1 O1 O5 CONECT O1 1 C2 CONECT O5 2 C2 H5 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2B 1 C2B CONECT HA 1 N2B CONECT H3B 1 C3B CONECT HB 1 O2B CONECT H4B 1 C4B CONECT HC 1 O3B CONECT H5B 1 C5B CONECT HD 1 O4B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B 1 O6B CONECT H8B 1 C8B CONECT H5 1 O5 END HET GI4 33 HETNAM GI4 METHYL ACETIC ACID-SUBSTITUTED GLUCOIMIDAZOLE FORMUL GI4 C10 H15 N2 O6 1+ RESIDUE GIG 53 CONECT C5 3 C6 C10 C2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N12 CONECT C8 3 C7 C9 F11 CONECT C10 3 C5 C9 H10 CONECT N12 3 C7 C13 HN12 CONECT C13 3 N12 N15 O14 CONECT C17 3 C16 C18 H17 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C16 H21 CONECT C24 3 C23 C25 H24 CONECT C36 4 O35 H361 H362 H363 CONECT O35 2 C36 C33 CONECT C33 3 O35 O34 N32 CONECT O34 1 C33 CONECT N32 3 C33 C27 HN32 CONECT C27 3 N32 N28 N26 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 C25 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C23 H31 CONECT C23 3 C24 C31 O22 CONECT O22 2 C23 C19 CONECT C19 3 C20 O22 C18 CONECT C16 3 C17 C21 N15 CONECT N15 3 C13 C16 HN15 CONECT O14 1 C13 CONECT C9 3 C8 C10 H9 CONECT F11 1 C8 CONECT C2 4 C5 F3 F4 F1 CONECT F3 1 C2 CONECT F4 1 C2 CONECT F1 1 C2 CONECT C18 3 C17 C19 H18 CONECT C25 3 C24 C29 N26 CONECT N26 2 C27 C25 CONECT H6 1 C6 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HN32 1 N32 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN15 1 N15 CONECT H9 1 C9 CONECT H18 1 C18 END HET GIG 53 HETNAM GIG METHYL (5-{4-[({[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMI HETNAM 2 GIG NO}CARBONYL)AMINO]PHENOXY}-1H-BENZIMIDAZOL-2-YL)CARBAMA HETNAM 3 GIG TE FORMUL GIG C23 H17 F4 N5 O4 RESIDUE GIL 77 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 H1N1 H1N2 CONECT N2 2 C7 HN1 CONECT C11 3 C12 N3 O1 CONECT C12 3 C11 C13 F1 CONECT N3 2 C11 C15 CONECT C13 3 C12 C14 N4 CONECT O1 2 C5 C11 CONECT C14 3 C13 C15 F2 CONECT C15 3 N3 C14 O2 CONECT N4 3 C13 C10 C16 CONECT O2 2 C15 C21 CONECT F1 1 C12 CONECT F2 1 C14 CONECT C21 3 O2 C22 C26 CONECT C22 3 C21 C23 C29 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C8 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C29 3 C22 O3 O4 CONECT O3 2 C29 HA CONECT O4 1 C29 CONECT C8 3 C24 O5 N5 CONECT C10 4 N4 C17 C18 H10 CONECT C16 4 N4 C19 C20 H16 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C10 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C16 H201 H202 H203 CONECT O5 1 C8 CONECT N5 3 C8 C9 H5 CONECT C9 4 N5 C27 H9C1 H9C2 CONECT C27 4 C9 C28 C30 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C30 4 C27 H301 H302 H303 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HA 1 O3 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H5 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN1 1 N2 END HET GIL 77 HETSYN GIL PD0297121 HETNAM GIL 2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-(DIISOPROPYLAMI HETNAM 2 GIL NO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-[(ISOBUTYLAMINO)CAR HETNAM 3 GIL BONYL]BENZOIC ACID FORMUL GIL C30 H35 F2 N5 O5 RESIDUE GIM 27 CONECT C1 3 C2 N10 N1 CONECT C2 4 C1 C3 O2 H2 CONECT N10 3 C1 C5 C8 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 N10 C4 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N1 H7 CONECT C8 3 N10 C7 H8 CONECT N1 3 C1 C7 H1 CONECT O3 2 C3 HB CONECT O2 2 C2 HA CONECT O4 2 C4 HC CONECT O6 2 C6 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 N1 CONECT HB 1 O3 CONECT HA 1 O2 CONECT HC 1 O4 CONECT H6 1 O6 END HET GIM 27 HETSYN GIM (5S,6S,7R,8R)-5-(HYDROXYMETHYL)-1,5,6,7,8,8A-HEXAHYDROI HETSYN 2 GIM MIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL HETNAM GIM GLUCOIMIDAZOLE FORMUL GIM C8 H13 N2 O4 1+ RESIDUE GIN 53 CONECT C12 3 C01 N13 O14 CONECT C16 3 C21 N13 C17 CONECT C19 3 C20 C24 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C24 4 C19 C30 H241 H242 CONECT C30 4 C24 C31 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C33 N11 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C01 3 C12 C02 C06 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 N11 CONECT N11 3 C32 C06 HN11 CONECT N13 3 C12 C16 HN13 CONECT O14 1 C12 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 C23 CONECT C23 4 C18 F27 F28 F29 CONECT F27 1 C23 CONECT F28 1 C23 CONECT F29 1 C23 CONECT C36 3 C35 N37 O41 CONECT N37 3 C36 C38 HN37 CONECT C38 3 C33 N37 H38 CONECT O41 1 C36 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT HN11 1 N11 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT HN37 1 N37 CONECT H38 1 C38 END HET GIN 53 HETNAM GIN 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-P HETNAM 2 GIN ROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE FORMUL GIN C23 H22 F3 N3 O2 RESIDUE GIO 21 CONECT OP 1 CP CONECT CP 3 OP CAP N CONECT CAP 4 CP CBP NP HAP CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP CDP HGP1 HGP2 CONECT CDP 4 CGP NP HDP1 HDP2 CONECT NP 3 CAP CDP C CONECT C 3 NP O CA CONECT O 1 C CONECT CA 4 C N HAC1 HAC2 CONECT N 3 CP CA H CONECT HAP 1 CAP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HDP1 1 CDP CONECT HDP2 1 CDP CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT H 1 N END HET GIO 21 HETSYN GIO (8AR)-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE HETNAM GIO CYCLO-(GLYCINE-L-PROLINE) INHIBITOR FORMUL GIO C7 H10 N2 O2 RESIDUE GIP 54 CONECT C 3 OT1 OT2 CA CONECT OT1 2 C HOT1 CONECT OT2 1 C CONECT N 3 CA H11N H12N CONECT CA 4 C N CB HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 HN21 CONECT CA2 4 CB2 N2 C2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO31 CONECT NE2 3 OF2 CD2 CG2 CONECT OF2 2 NE2 HOF2 CONECT CD2 4 SG2 NE2 OZ1 HD2 CONECT OZ1 2 CD2 HOZ1 CONECT CG2 3 NE2 CL1 CL2 CONECT CL1 3 CG2 CM1 HL1 CONECT CL2 3 CG2 CM2 HL2 CONECT CM1 3 CL1 CZ HM1 CONECT CM2 3 CL2 CZ HM2 CONECT CZ 3 CM1 CM2 I CONECT I 1 CZ CONECT HOT1 1 OT1 CONECT H11N 1 N CONECT H12N 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO31 1 O32 CONECT HOF2 1 OF2 CONECT HD2 1 CD2 CONECT HOZ1 1 OZ1 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HM1 1 CM1 CONECT HM2 1 CM2 END HET GIP 54 HETNAM GIP S-(N-HYDROXY-N-IODOPHENYLCARBAMOYL)GLUTATHIONE FORMUL GIP C17 H23 I1 N4 O8 S1 RESIDUE GIQ 25 CONECT N3A 3 C3A C C2A CONECT C3A 3 N3A C1A C4A CONECT C1A 3 C3A N1A C10 CONECT N1A 2 C1A C2A CONECT C 4 N3A H1 H2 H3 CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C5A C10 N6A CONECT C10 3 C1A C6A C9A CONECT N6A 2 C6A C7A CONECT C7A 3 N6A C8A H7A CONECT C8A 3 C7A C9A H8A CONECT C9A 3 C10 C8A H9A CONECT N10 3 C2A H101 H102 CONECT C2A 3 N3A N1A N10 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H101 1 N10 CONECT H102 1 N10 END HET GIQ 25 HETSYN GIQ 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE HETNAM GIQ 3-METHYL-3H-IMIDAZO[4,5-F]QUINOLIN-2-AMINE FORMUL GIQ C11 H10 N4 RESIDUE GIR 23 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 CL1 C4 H3 CONECT CL1 1 C3 CONECT C4 4 C3 O5 C6 H4 CONECT O5 2 C4 HO5 CONECT C6 3 C4 N7 C8 CONECT N7 3 C6 C10 HN7 CONECT C8 3 C6 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N7 N9 N11 CONECT N11 3 C10 H111 H112 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H111 1 N11 CONECT H112 1 N11 END HET GIR 23 HETNAM GIR GIRODAZOLE FORMUL GIR C6 H11 Cl1 N4 O1 RESIDUE GIS 34 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 N1 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 C9 CONECT C9 4 C8 C10 CL H9 CONECT C10 3 C9 O2 O3 CONECT O2 1 C10 CONECT O3 2 C10 C11 CONECT C11 4 O3 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT N1 3 C4 C5 HN1 CONECT C5 3 N1 N2 N3 CONECT N2 2 C5 HN2 CONECT N3 3 C5 HN31 HN32 CONECT CL 1 C9 CONECT HXT 1 OXT CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GIS 34 HETNAM GIS ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE FORMUL GIS C12 H14 Cl1 N3 O4 RESIDUE GKD 62 CONECT N2 3 C2 H2N1 H2N2 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT O1B 2 PB C1G CONECT C1G 4 O1B O5G C2G H1G CONECT O5G 2 C1G C5G CONECT C5G 4 O5G C6G C4G H5G CONECT C6G 4 C5G O6A H6G1 H6G2 CONECT O6A 2 C6G H6A CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HC CONECT C3G 4 C2G O3G C4G H3G CONECT O3G 2 C3G HD CONECT C4G 3 C5G C3G O4G CONECT O4G 1 C4G CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1A 1 O1A CONECT H3B 1 O3B CONECT H1G 1 C1G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H6A 1 O6A CONECT H2G 1 C2G CONECT HC 1 O2G CONECT H3G 1 C3G CONECT HD 1 O3G END HET GKD 62 HETNAM GKD GUANOSINE 5'-DIPHOSPHATE-4-KETO-BETA-L-GULOSE FORMUL GKD C16 H23 N5 O16 P2 RESIDUE GKE 64 CONECT N2 3 C2 H2N1 HA2 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 HA CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 HB CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' HC CONECT C2' 4 C1' O2' C3' HD CONECT O2' 2 C2' H2' CONECT C3' 4 C2' O3' C4' HE CONECT O3' 2 C3' H3' CONECT C4' 4 C3' O4' C5' HF CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' HA1 HB2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT O1B 2 PB C1G CONECT C1G 4 O1B O5G C2G HG CONECT O5G 2 C1G C5G CONECT C5G 4 O5G C6G C4G HI CONECT C6G 4 C5G O6A HB1 HC2 CONECT O6A 2 C6G H6A CONECT C2G 4 C1G O2G C3G HH CONECT O2G 2 C2G H2G CONECT C3G 4 C2G O3G C4G H3G CONECT O3G 2 C3G HJ CONECT C4G 4 C5G C3G O4G H4G CONECT O4G 2 C4G HK CONECT H2N1 1 N2 CONECT HA2 1 N2 CONECT HA 1 N1 CONECT HB 1 C8 CONECT HC 1 C1' CONECT HD 1 C2' CONECT H2' 1 O2' CONECT HE 1 C3' CONECT H3' 1 O3' CONECT HF 1 C4' CONECT HA1 1 C5' CONECT HB2 1 C5' CONECT H1A 1 O1A CONECT H3B 1 O3B CONECT HG 1 C1G CONECT HI 1 C5G CONECT HB1 1 C6G CONECT HC2 1 C6G CONECT H6A 1 O6A CONECT HH 1 C2G CONECT H2G 1 O2G CONECT H3G 1 C3G CONECT HJ 1 O3G CONECT H4G 1 C4G CONECT HK 1 O4G END HET GKE 64 HETNAM GKE GUANOSINE 5'-DIPHOSPHATE-BETA-L-GULOSE FORMUL GKE C16 H25 N5 O16 P2 RESIDUE GKR 22 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H42 CONECT O4 2 C4 H41 CONECT O5 2 C5 HO51 CONECT C5 4 C4 O5 C6 H51 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H42 1 C4 CONECT H41 1 O4 CONECT HO51 1 O5 CONECT H51 1 C5 END HET GKR 22 HETNAM GKR D-GLUCARATE FORMUL GKR C6 H8 O8 2- RESIDUE GL1 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT P 4 O1 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET GL1 29 HETSYN GL1 ALPHA-D-GALACTOSE-1-PHOSPHATE HETNAM GL1 1-O-PHOSPHONO-BETA-L-ALLOPYRANOSE FORMUL GL1 C6 H13 O9 P1 RESIDUE GL2 31 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 N3 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT N3 3 N1 HN31 HN32 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GL2 31 HETNAM GL2 3-AMINO-8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIA HETNAM 2 GL2 ZA-SPIRO[4.5]DECANE-2,4-DIONE FORMUL GL2 C8 H13 N3 O7 RESIDUE GL3 10 CONECT CA 4 N C HA1 HA2 CONECT N 3 CA H H2 CONECT C 3 CA O S CONECT O 1 C CONECT S 2 C HS CONECT HA1 1 CA CONECT HA2 1 CA CONECT H 1 N CONECT H2 1 N CONECT HS 1 S END HET GL3 10 HETNAM GL3 THIOGLYCIN FORMUL GL3 C2 H5 N1 O1 S1 RESIDUE GL4 29 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 S8 N1 CONECT S8 1 C8 CONECT N1 3 C8 C7 HN1 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HN1 1 N1 END HET GL4 29 HETNAM GL4 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2-THIOXO-6-OXA-1,3-DI HETNAM 2 GL4 AZA-SPIRO[4.5]DECAN-4-ONE FORMUL GL4 C8 H12 N2 O6 S1 RESIDUE GL5 30 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 O9 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT O9 2 N1 HO9 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HO9 1 O9 END HET GL5 30 HETNAM GL5 3,8,9,10-TETRAHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIAZA-S HETNAM 2 GL5 PIRO[4.5]DECANE-2,4-DIONE FORMUL GL5 C8 H12 N2 O8 RESIDUE GL6 36 CONECT P 4 O11 O13 O12 N1 CONECT O11 1 P CONECT O13 2 P C16 CONECT O12 2 P C15 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT N1 3 P C1 HN1 CONECT C1 4 O5 N1 C2 H1 CONECT C15 4 O12 H151 H152 H153 CONECT C16 4 O13 H161 H162 H163 CONECT C2 4 O2 C1 C3 H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 O6 C5 H61 H62 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET GL6 36 HETNAM GL6 (3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YL HETNAM 2 GL6 )-PHOSPHORAMIDIC ACID DIMETHYL ESTER FORMUL GL6 C8 H18 N1 O8 P1 RESIDUE GL7 32 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 C9 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT C9 4 N1 H91 H92 H93 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET GL7 32 HETNAM GL7 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-3-METHYL-6-OXA-1,3-DI HETNAM 2 GL7 AZA-SPIRO[4.5]DECANE-2,4-DIONE FORMUL GL7 C9 H14 N2 O7 RESIDUE GL8 76 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 O1 H5 CONECT C6 4 C1 C5 C12 C14 CONECT C7 3 C8 C13 O2 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C15 H9 CONECT C10 3 C15 N1 H10 CONECT C11 4 C12 N1 H111 H112 CONECT C12 4 C6 C11 H121 H122 CONECT C13 3 C7 C14 O1 CONECT C14 3 C6 C13 C15 CONECT C15 3 C9 C10 C14 CONECT C16 4 O2 H161 H162 H163 CONECT C17 4 C18 N1 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N2 H241 H242 CONECT C25 3 C26 O25 N2 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 C32 CONECT C32 3 C31 O32 N2 CONECT O1 2 C5 C13 CONECT O2 2 C7 C16 CONECT O3 2 C3 HA CONECT O25 1 C25 CONECT O32 1 C32 CONECT N1 3 C10 C11 C17 CONECT N2 3 C24 C25 C32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HA 1 O3 END HET GL8 76 HETSYN GL8 (4AR,6S,8AR)-11-[8-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2 HETSYN 2 GL8 -YL)OCTYL]-6-HYDROXY-3-METHOXY-5,6,9,10-TETRAHYDRO-4AH- HETSYN 3 GL8 [1]BENZOFURO[3A,3,2-EF][2]BENZAZEPIN-11-IUM HETNAM GL8 GALANTHAMINE DERIVATIVE FORMUL GL8 C32 H37 N2 O5 1+ RESIDUE GL9 36 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 N3 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT N3 3 N1 C9 HN3 CONECT C9 3 N3 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 H101 H102 H103 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET GL9 36 HETNAM GL9 N-(8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2,4-DIOXO-6-OXA-1, HETNAM 2 GL9 3-DIAZA-SPIRO[4.5]DEC-3-YL-ACETAMIDE FORMUL GL9 C10 H15 N3 O8 RESIDUE GLA 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLA 24 HETNAM GLA ALPHA D-GALACTOSE FORMUL GLA C6 H12 O6 RESIDUE GLB 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLB 24 HETNAM GLB BETA-D-GALACTOSE FORMUL GLB C6 H12 O6 RESIDUE GLC 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLC 24 HETNAM GLC GLUCOSE FORMUL GLC C6 H12 O6 RESIDUE GLD 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET GLD 22 HETNAM GLD 4,6-DIDEOXYGLUCOSE FORMUL GLD C6 H12 O4 RESIDUE GLE 58 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 P2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C31 CONECT C31 4 O3 C32 H311 H312 CONECT C32 4 C31 F31 F32 F33 CONECT F31 1 C32 CONECT F32 1 C32 CONECT F33 1 C32 CONECT P2 4 O2 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 HO2 CONECT C2P 4 O23 H2P1 H2P2 H2P3 CONECT O23 2 P2 C2P CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO2 1 O22 CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H2P3 1 C2P CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET GLE 58 HETNAM GLE 1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL FORMUL GLE C16 H32 F3 O6 P1 RESIDUE GLF 23 CONECT C1 4 C2 F1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT F1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLF 23 HETNAM GLF 1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE FORMUL GLF C6 H11 F1 O5 RESIDUE GLG 27 CONECT C1 4 C2 O5 C7 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT N 3 C7 HN1 HN2 CONECT C7 3 C1 N O7 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HN1 1 N CONECT HN2 1 N END HET GLG 27 HETNAM GLG ALPHA-D-GLUCOPYRANOSYL-2-CARBOXYLIC ACID AMIDE FORMUL GLG C7 H13 N1 O6 RESIDUE GLH 56 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT N1 3 CD C1 C2 CONECT O 1 C CONECT O1 1 C1 CONECT C1 3 N1 O1 N2 CONECT C2 4 N1 C3 C7 HC2 CONECT N2 3 C1 C8 HN2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C7 4 C2 C6 HC71 HC72 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C7 C5 HC61 HC62 CONECT C8 4 N2 C9 C13 HC8 CONECT C9 4 C8 C10 HC91 HC92 CONECT C13 4 C8 C12 H131 H132 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HC2 1 C2 CONECT HN2 1 N2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HXT 1 OXT END HET GLH 56 HETNAM GLH N-5-CYCLOHEXYL-N-5-[(CYCLOHEXYLAMINO)CARBONYL]GLUTAMINE FORMUL GLH C18 H31 N3 O4 RESIDUE GLI 88 CONECT N 3 CA1 HN1 HN2A CONECT CA1 4 N CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 3 CB3 CDV CDW CONECT CDV 3 CG3 CEV HD31 CONECT CDW 3 CG3 CEW HD32 CONECT CEV 3 CDV CZ3 HE31 CONECT CEW 3 CDW CZ3 HE32 CONECT CZ3 3 CEV CEW HZ3 CONECT C3 4 CA3 O3 CX4 H3 CONECT O3 2 C3 HO3 CONECT CX4 4 C3 CA4 HX41 HX42 CONECT CA4 4 CX4 C4 HA41 HA42 CONECT C4 3 CA4 O4 N5 CONECT O4 1 C4 CONECT N5 3 C4 CA5 HN5 CONECT CA5 4 N5 CB5 C5 HA5 CONECT CB5 4 CA5 CGF CGG HB5 CONECT CGF 4 CB5 H511 H512 H513 CONECT CGG 4 CB5 H521 H522 H523 CONECT C5 3 CA5 O5 N6 CONECT O5 1 C5 CONECT N6 3 C5 CA6 HN6 CONECT CA6 4 N6 CB6 C6 HA6 CONECT CB6 4 CA6 CGP CGQ HB6 CONECT CGP 4 CB6 H611 H612 H613 CONECT CGQ 4 CB6 H621 H622 H623 CONECT C6 3 CA6 O6 OM6 CONECT O6 1 C6 CONECT OM6 2 C6 CM6 CONECT CM6 4 OM6 HM61 HM62 HM63 CONECT HN1 1 N CONECT HN2A 1 N CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HD31 1 CDV CONECT HD32 1 CDW CONECT HE31 1 CEV CONECT HE32 1 CEW CONECT HZ3 1 CZ3 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HX41 1 CX4 CONECT HX42 1 CX4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HN5 1 N5 CONECT HA5 1 CA5 CONECT HB5 1 CB5 CONECT H511 1 CGF CONECT H512 1 CGF CONECT H513 1 CGF CONECT H521 1 CGG CONECT H522 1 CGG CONECT H523 1 CGG CONECT HN6 1 N6 CONECT HA6 1 CA6 CONECT HB6 1 CB6 CONECT H611 1 CGP CONECT H612 1 CGP CONECT H613 1 CGP CONECT H621 1 CGQ CONECT H622 1 CGQ CONECT H623 1 CGQ CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 END HET GLI 88 HETSYN GLI SKF 107457 HETNAM GLI ALA-ALA-PHE-PSI((S)-CHOH-CH2)-GLY-VAL-VAL-OME FORMUL GLI C29 H47 N5 O7 RESIDUE GLL 16 CONECT C1 3 O1 N1 N2 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C1 C3 HN2 CONECT C2 4 N1 C3 N1' H2 CONECT C3 4 N2 C2 N2' H3 CONECT N1' 3 C2 C1' HN1' CONECT N2' 3 C3 C1' HN2' CONECT C1' 3 N1' N2' O1' CONECT O1' 1 C1' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1' 1 N1' CONECT HN2' 1 N2' END HET GLL 16 HETNAM GLL GLYCOLURIL FORMUL GLL C4 H6 N4 O2 RESIDUE GLM 12 CONECT N 3 CA H H2 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET GLM 12 HETNAM GLM 1-AMINO-PROPAN-2-ONE FORMUL GLM C3 H7 N1 O1 RESIDUE GLN 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HXT 1 OXT END HET GLN 20 HETNAM GLN GLUTAMINE FORMUL GLN C5 H10 N2 O3 RESIDUE GLO 24 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET GLO 24 HETNAM GLO D-GLUCOSE IN LINEAR FORM FORMUL GLO C6 H12 O6 RESIDUE GLP 30 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT N2 3 C2 HN21 HN22 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET GLP 30 HETNAM GLP GLUCOSAMINE 6-PHOSPHATE FORMUL GLP C6 H14 N1 O8 P1 RESIDUE GLQ 18 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 END HET GLQ 18 HETNAM GLQ 4-AMINO-5-OXO-PENTANOIC ACID FORMUL GLQ C5 H9 N1 O3 RESIDUE GLR 19 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 C5 H41 H42 CONECT O5 1 C5 CONECT C5 3 C4 O5 C6 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 END HET GLR 19 HETNAM GLR 2,3-DIHYDROXY-5-OXO-HEXANEDIOATE FORMUL GLR C6 H6 O7 2- RESIDUE GLS 29 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 HN1 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HN1 1 N1 END HET GLS 29 HETNAM GLS BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN FORMUL GLS C8 H12 N2 O7 RESIDUE GLT 24 CONECT C1 4 C2 S5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 S5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT S5 2 C1 C5 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLT 24 HETNAM GLT 5-DEOXY-5-THIO-ALPHA-D-GLUCOSE FORMUL GLT C6 H12 O5 S1 RESIDUE GLU 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET GLU 19 HETNAM GLU GLUTAMIC ACID FORMUL GLU C5 H9 N1 O4 RESIDUE GLV 7 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 3 C1 O2 O3 CONECT O2 1 C2 CONECT O3 2 C2 HO3 CONECT H1 1 C1 CONECT HO3 1 O3 END HET GLV 7 HETSYN GLV GLYOXALATE, GLYOXYLATE HETNAM GLV GLYOXYLIC ACID FORMUL GLV C2 H2 O3 RESIDUE GLW 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET GLW 23 HETNAM GLW 6-DEOXYGLUCOSE FORMUL GLW C6 H12 O5 RESIDUE GLX 16 CONECT N 1 CA CONECT CA 4 N C CB HA CONECT C 3 CA O H CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG XE1 XE2 HD CONECT XE1 1 CD CONECT XE2 1 CD CONECT HA 1 CA CONECT H 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD 1 CD END HET GLX 16 HETNAM GLX GLU/GLN AMBIGUOUS FORMUL GLX C5 H7 N1 O1 X2 RESIDUE GLY 10 CONECT N 3 CA H H2 CONECT CA 4 N C HA2 HA3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HXT 1 OXT END HET GLY 10 HETNAM GLY GLYCINE FORMUL GLY C2 H5 N1 O2 RESIDUE GLZ 9 CONECT N 3 CA H H2 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O HXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 C END HET GLZ 9 HETNAM GLZ AMINO-ACETALDEHYDE FORMUL GLZ C2 H5 N1 O1 RESIDUE GM1 11 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 HN11 HN12 CONECT O1 1 C1 CONECT C2 4 C1 N2 H21 H22 CONECT N2 3 C2 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GM1 11 HETSYN GM1 GLYCINAMID HETNAM GM1 AMINOMETHYLAMIDE FORMUL GM1 C2 H6 N2 O1 RESIDUE GM2 137 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CB1 CONECT C2 4 C1 O2 C3 H2 CONECT O5 2 C1 C5 CONECT CB1 4 O1 CB2 HB11 HB12 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT CL6 4 CL5 CL7 HL61 HL62 CONECT CL5 4 CL6 CL4 HL51 HL52 CONECT CL7 4 CL6 CL8 HL71 HL72 CONECT CL4 4 CL5 CL3 HL41 HL42 CONECT CL3 4 CL4 CL2 HL31 HL32 CONECT CL2 4 CL3 CL1 HL21 HL22 CONECT CL1 3 CL2 O N CONECT CB2 4 CB1 N CR1 HB2 CONECT O 1 CL1 CONECT N 3 CL1 CB2 H CONECT CR1 4 CB2 OR CR2 HR1 CONECT OR 2 CR1 HR CONECT CR2 4 CR1 CR3 HR21 HR22 CONECT CR3 4 CR2 CR4 HR31 HR32 CONECT CR4 4 CR3 CR5 HR41 HR42 CONECT CR5 4 CR4 CR6 HR51 HR52 CONECT CR6 4 CR5 CR7 HR61 HR62 CONECT CR7 4 CR6 CR8 HR71 HR72 CONECT CR8 4 CR7 CR9 HR81 HR82 CONECT CR9 4 CR8 CRA HR91 HR92 CONECT CRA 4 CR9 CRB HC' HR11 CONECT CRB 4 CRA CRC H0 H7 CONECT CRC 4 CRB CRD H8 H9 CONECT CRD 4 CRC CRE H10 H11 CONECT CRE 4 CRD CRF H12 H13 CONECT CRF 4 CRE CRG H14 H15 CONECT CRG 4 CRF CRH H16 H17 CONECT CRH 4 CRG H18 H19 H20 CONECT CL8 4 CL7 CL9 HL81 HL82 CONECT CL9 4 CL8 CLA HL91 HL92 CONECT CLA 4 CL9 CLB HL11 HL12 CONECT CLB 4 CLA CLC H21 H22 CONECT CLC 4 CLB CLD H23 H24 CONECT CLD 4 CLC CLE H25 H26 CONECT CLE 4 CLD CLF H27 H28 CONECT CLF 4 CLE CLG H29 H30 CONECT CLG 4 CLF CLH H31 H32 CONECT CLH 4 CLG CLI H33 H34 CONECT CLI 4 CLH H35 H36 H37 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HL61 1 CL6 CONECT HL62 1 CL6 CONECT HL51 1 CL5 CONECT HL52 1 CL5 CONECT HL71 1 CL7 CONECT HL72 1 CL7 CONECT HL41 1 CL4 CONECT HL42 1 CL4 CONECT HL31 1 CL3 CONECT HL32 1 CL3 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HB2 1 CB2 CONECT H 1 N CONECT HR1 1 CR1 CONECT HR 1 OR CONECT HR21 1 CR2 CONECT HR22 1 CR2 CONECT HR31 1 CR3 CONECT HR32 1 CR3 CONECT HR41 1 CR4 CONECT HR42 1 CR4 CONECT HR51 1 CR5 CONECT HR52 1 CR5 CONECT HR61 1 CR6 CONECT HR62 1 CR6 CONECT HR71 1 CR7 CONECT HR72 1 CR7 CONECT HR81 1 CR8 CONECT HR82 1 CR8 CONECT HR91 1 CR9 CONECT HR92 1 CR9 CONECT HC' 1 CRA CONECT HR11 1 CRA CONECT H0 1 CRB CONECT H7 1 CRB CONECT H8 1 CRC CONECT H9 1 CRC CONECT H10 1 CRD CONECT H11 1 CRD CONECT H12 1 CRE CONECT H13 1 CRE CONECT H14 1 CRF CONECT H15 1 CRF CONECT H16 1 CRG CONECT H17 1 CRG CONECT H18 1 CRH CONECT H19 1 CRH CONECT H20 1 CRH CONECT HL81 1 CL8 CONECT HL82 1 CL8 CONECT HL91 1 CL9 CONECT HL92 1 CL9 CONECT HL11 1 CLA CONECT HL12 1 CLA CONECT H21 1 CLB CONECT H22 1 CLB CONECT H23 1 CLC CONECT H24 1 CLC CONECT H25 1 CLD CONECT H26 1 CLD CONECT H27 1 CLE CONECT H28 1 CLE CONECT H29 1 CLF CONECT H30 1 CLF CONECT H31 1 CLG CONECT H32 1 CLG CONECT H33 1 CLH CONECT H34 1 CLH CONECT H35 1 CLI CONECT H36 1 CLI CONECT H37 1 CLI END HET GM2 137 HETNAM GM2 N-[(1S,2S)-2-HYDROXY-1-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYD HETNAM 2 GM2 ROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL]OXY}METH HETNAM 3 GM2 YL)OCTADECYL]OCTADECANAMIDE FORMUL GM2 C43 H85 N1 O8 RESIDUE GM3 158 CONECT OBB 2 CBA HBB CONECT CBA 4 OBB CBC CAY HBA CONECT CBC 4 CBA CBD HBC1 HBC2 CONECT CBD 4 CBC CBE HBD1 HBD2 CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF CBH HBG1 HBG2 CONECT CBH 4 CBG CBI HBH1 HBH2 CONECT CBI 4 CBH CBJ HBI1 HBI2 CONECT CBJ 4 CBI CBK HBJ1 HBJ2 CONECT CBK 4 CBJ CBL HBK1 HBK2 CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT CBN 4 CBM CBO HBN1 HBN2 CONECT CBO 4 CBN CBP HBO1 HBO2 CONECT CBP 4 CBO CBQ HBP1 HBP2 CONECT CBQ 4 CBP CB1 HBQ1 HBQ2 CONECT CB1 4 CBQ CB2 HB11 HB12 CONECT CB2 4 CB1 HB21 HB22 HB23 CONECT CAY 4 CBA CAX NAZ HAY CONECT CAX 4 CAY OAD HAX1 HAX2 CONECT OAD 2 CAX CAB CONECT CAB 4 OAD CAO OAU HAB CONECT CAO 4 CAB OAP CAQ HAO CONECT OAP 2 CAO HAP CONECT CAQ 4 CAO OAR CAS HAQ CONECT OAR 2 CAQ HAR CONECT CAS 4 CAQ O1 CAT HAS CONECT O1 2 CAS H1 CONECT CAT 4 CAS CAV OAU HAT CONECT CAV 4 CAT OAW HAV1 HAV2 CONECT OAW 2 CAV HAW CONECT OAU 2 CAB CAT CONECT NAZ 3 CAY CBR HAZ CONECT CBR 3 NAZ OBT CBS CONECT OBT 1 CBR CONECT CBS 4 CBR CBU HBS1 HBS2 CONECT CBU 4 CBS CBV HBU1 HBU2 CONECT CBV 4 CBU CBW HBV1 HBV2 CONECT CBW 4 CBV CBX HBW1 HBW2 CONECT CBX 4 CBW CBY HBX1 HBX2 CONECT CBY 4 CBX CBZ HBY1 HBY2 CONECT CBZ 4 CBY CCA HBZ1 HBZ2 CONECT CCA 4 CBZ CCB HCA1 HCA2 CONECT CCB 4 CCA CCC HCB1 HCB2 CONECT CCC 4 CCB CCD HCC1 HCC2 CONECT CCD 4 CCC CCE HCD1 HCD2 CONECT CCE 4 CCD CCF HCE1 HCE2 CONECT CCF 4 CCE CCG HCF1 HCF2 CONECT CCG 4 CCF CCH HCG1 HCG2 CONECT CCH 4 CCG CCI HCH1 HCH2 CONECT CCI 4 CCH CCJ HCI1 HCI2 CONECT CCJ 4 CCI CCK HCJ1 HCJ2 CONECT CCK 4 CCJ CCL HCK1 HCK2 CONECT CCL 4 CCK CCM HCL1 HCL2 CONECT CCM 4 CCL CCN HCM1 HCM2 CONECT CCN 4 CCM CCO HCN1 HCN2 CONECT CCO 4 CCN CCP HCO1 HCO2 CONECT CCP 4 CCO HCP1 HCP2 HCP3 CONECT HBB 1 OBB CONECT HBA 1 CBA CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HAY 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAB 1 CAB CONECT HAO 1 CAO CONECT HAP 1 OAP CONECT HAQ 1 CAQ CONECT HAR 1 OAR CONECT HAS 1 CAS CONECT H1 1 O1 CONECT HAT 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW 1 OAW CONECT HAZ 1 NAZ CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HCE1 1 CCE CONECT HCE2 1 CCE CONECT HCF1 1 CCF CONECT HCF2 1 CCF CONECT HCG1 1 CCG CONECT HCG2 1 CCG CONECT HCH1 1 CCH CONECT HCH2 1 CCH CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HCJ1 1 CCJ CONECT HCJ2 1 CCJ CONECT HCK1 1 CCK CONECT HCK2 1 CCK CONECT HCL1 1 CCL CONECT HCL2 1 CCL CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT HCN1 1 CCN CONECT HCN2 1 CCN CONECT HCO1 1 CCO CONECT HCO2 1 CCO CONECT HCP1 1 CCP CONECT HCP2 1 CCP CONECT HCP3 1 CCP END HET GM3 158 HETNAM GM3 N-{1-[(HEXOPYRANOSYLOXY)METHYL]-2-HYDROXYNONADECYL}TETR HETNAM 2 GM3 ACOSANAMIDE FORMUL GM3 C50 H99 N1 O8 RESIDUE GM6 56 CONECT OAG 2 NAF HAG CONECT NAF 3 OAG CAD HAF CONECT CAD 3 NAF OAE CAC CONECT OAE 1 CAD CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAK CAA HAB CONECT CAK 3 CAB OAL NAM CONECT OAL 1 CAK CONECT NAM 3 CAK CAN HAM CONECT CAN 4 NAM CAY CAO HAN CONECT CAY 3 CAN OAZ NBB CONECT OAZ 1 CAY CONECT NBB 3 CAY CBA HBB CONECT CBA 4 NBB HBA1 HBA2 HBA3 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 3 CAO CAT CAQ CONECT CAT 3 CAP NAU HAT CONECT NAU 3 CAT CAR HAU CONECT CAR 3 NAU CAV CAQ CONECT CAV 3 CAR CAX HAV CONECT CAX 3 CAV CAW HAX CONECT CAW 3 CAX CAS HAW CONECT CAS 3 CAW CAQ HAS CONECT CAQ 3 CAP CAR CAS CONECT CAA 4 CAB CAH HAA1 HAA2 CONECT CAH 4 CAA CAJ CAI HAH CONECT CAJ 4 CAH HAJ1 HAJ2 HAJ3 CONECT CAI 4 CAH HAI1 HAI2 HAI3 CONECT HAG 1 OAG CONECT HAF 1 NAF CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB 1 CAB CONECT HAM 1 NAM CONECT HAN 1 CAN CONECT HBB 1 NBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAT 1 CAT CONECT HAU 1 NAU CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAS 1 CAS CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAH 1 CAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI END HET GM6 56 HETSYN GM6 GM6001 HETNAM GM6 3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYL HETNAM 2 GM6 AMIDE FORMUL GM6 C20 H28 N4 O4 RESIDUE GMA 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N2 3 C HN2A HN1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HN2A 1 N2 CONECT HN1 1 N2 END HET GMA 20 HETNAM GMA 4-AMIDO-4-CARBAMOYL-BUTYRIC ACID FORMUL GMA C5 H10 N2 O3 RESIDUE GMC 39 CONECT C10 4 N6 H101 H102 H103 CONECT N6 3 C10 C9 C6 CONECT C9 4 N6 HC1 HC2 HC3 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 3 C3' H3'1 H3'2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC1 1 C9 CONECT HC2 1 C9 CONECT HC3 1 C9 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H3'1 1 N3' CONECT H3'2 1 N3' END HET GMC 39 HETSYN GMC 6N-DIMETHYL-3'-DEOXY-AMINO-ADENOSINE HETNAM GMC (2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-Y HETNAM 2 GMC L]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL FORMUL GMC C12 H18 N6 O3 RESIDUE GMH 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H71 H72 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 HO7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET GMH 28 HETNAM GMH L-GLYCERO-D-MANNO-HEPTOPYRANOSE FORMUL GMH C7 H14 O7 RESIDUE GMM 200 CONECT CAH 4 CAI HAH1 HAH2 HAH3 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB HBA CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 CBB CBD HBC1 HBC2 CONECT CBD 4 CBC CBE HBD1 HBD2 CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF CBH HBG1 HBG2 CONECT CBH 4 CBG CBI HBH1 HBH2 CONECT CBI 4 CBH CBJ HBI1 HBI2 CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CBL HBK CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT CBN 4 CBM CBO HBN1 HBN2 CONECT CBO 4 CBN CBP HBO1 HBO2 CONECT CBP 4 CBO CBQ HBP1 HBP2 CONECT CBQ 4 CBP CBR HBQ1 HBQ2 CONECT CBR 4 CBQ CBS HBR1 HBR2 CONECT CBS 4 CBR CBT HBS1 HBS2 CONECT CBT 4 CBS CBU HBT1 HBT2 CONECT CBU 4 CBT CBV HBU1 HBU2 CONECT CBV 4 CBU CBW HBV1 HBV2 CONECT CBW 4 CBV CBX HBW1 HBW2 CONECT CBX 4 CBW CBY HBX1 HBX2 CONECT CBY 4 CBX CBZ HBY1 HBY2 CONECT CBZ 4 CBY CCA HBZ1 HBZ2 CONECT CCA 4 CBZ CCB HCA1 HCA2 CONECT CCB 4 CCA CCC HCB1 HCB2 CONECT CCC 4 CCB CCD HCC1 HCC2 CONECT CCD 4 CCC CCE HCD1 HCD2 CONECT CCE 4 CCD OCF CCG HCE CONECT OCF 2 CCE HCF CONECT CCG 4 CCE CCH CCQ HCG CONECT CCH 4 CCG CCI HCH1 HCH2 CONECT CCI 4 CCH CCJ HCI1 HCI2 CONECT CCJ 4 CCI CCK HCJ1 HCJ2 CONECT CCK 4 CCJ CCL HCK1 HCK2 CONECT CCL 4 CCK CCM HCL1 HCL2 CONECT CCM 4 CCL CCN HCM1 HCM2 CONECT CCN 4 CCM CCO HCN1 HCN2 CONECT CCO 4 CCN HCO1 HCO2 HCO3 CONECT CCQ 3 CCG OCR OCS CONECT OCR 1 CCQ CONECT OCS 2 CCQ CCT CONECT CCT 4 OCS CCU HCT1 HCT2 CONECT CCU 4 CCT OCV CDC HCU CONECT OCV 2 CCU CCW CONECT CCW 4 OCV OCX CCY HCW CONECT OCX 2 CCW HCX CONECT CCY 4 CCW OCZ CDA HCY CONECT OCZ 2 CCY HCZ CONECT CDA 4 CCY ODB CDC HDA CONECT ODB 2 CDA HDB CONECT CDC 4 CCU CDA ODD HDC CONECT ODD 2 CDC HDD CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HCE 1 CCE CONECT HCF 1 OCF CONECT HCG 1 CCG CONECT HCH1 1 CCH CONECT HCH2 1 CCH CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HCJ1 1 CCJ CONECT HCJ2 1 CCJ CONECT HCK1 1 CCK CONECT HCK2 1 CCK CONECT HCL1 1 CCL CONECT HCL2 1 CCL CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT HCN1 1 CCN CONECT HCN2 1 CCN CONECT HCO1 1 CCO CONECT HCO2 1 CCO CONECT HCO3 1 CCO CONECT HCT1 1 CCT CONECT HCT2 1 CCT CONECT HCU 1 CCU CONECT HCW 1 CCW CONECT HCX 1 OCX CONECT HCY 1 CCY CONECT HCZ 1 OCZ CONECT HDA 1 CDA CONECT HDB 1 ODB CONECT HDC 1 CDC CONECT HDD 1 ODD END HET GMM 200 HETSYN GMM 6-O-[(23Z,33Z)-3-HYDROXY-2-OCTYLDOPENTACONTA-23,33-DIEN HETSYN 2 GMM OYL]-ALPHA-D-IDOPYRANOSE HETNAM GMM GLUCOSE MONOMYCOLATE FORMUL GMM C66 H126 O8 RESIDUE GMN 96 CONECT O2 2 C23 C10 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 O3 CONECT C22 3 C21 C23 O1 CONECT C23 3 O2 C22 C24 CONECT C24 3 C23 C19 H24 CONECT C19 3 C20 C24 H19 CONECT O1 2 C22 C1 CONECT O3 2 C21 C25 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 N3 H21 H22 CONECT C4 4 C5 N3 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C7 N3 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C9 N3 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 O2 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT C13 4 C14 N12 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C16 N12 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C18 N12 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C25 4 O3 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT C28 4 C29 N27 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C31 N27 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C33 N27 H321 H322 CONECT C33 4 C32 H331 H332 H333 CONECT N3 4 C2 C4 C6 C8 CONECT N12 4 C11 C13 C15 C17 CONECT N27 4 C26 C28 C30 C32 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET GMN 96 HETSYN GMN GALLAMINE HETNAM GMN 2,2',2"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETH HETNAM 2 GMN YLETHANAMINIUM] FORMUL GMN C30 H60 N3 O3 3+ RESIDUE GMP 33 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GMP 33 HETNAM GMP GUANOSINE FORMUL GMP C10 H13 N5 O5 RESIDUE GMS 37 CONECT P 4 OP1 SE O5' OP2 CONECT OP1 1 P CONECT SE 2 P HS CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP2 2 P HOP2 CONECT HS 1 SE CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP2 1 OP2 END HET GMS 37 HETNAM GMS 2'-DEOXYGUANOSINE-5'-MONOSELENOPHOSPHATE FORMUL GMS C10 H14 N5 O6 P1 Se1 RESIDUE GMU 52 CONECT OP3 2 P H3P CONECT P 4 OP3 OP2 O5' OP1 CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H1 CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT O2' 2 C2' CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' NC' HB'1 HB'2 CONECT NC' 3 CB' CD' HC' CONECT CD' 4 NC' NE' NF' HD' CONECT NE' 3 CD' HE'1 HE'2 CONECT NF' 3 CD' HF'1 HF'2 CONECT OP1 1 P CONECT H3P 1 OP3 CONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC' 1 NC' CONECT HD' 1 CD' CONECT HE'1 1 NE' CONECT HE'2 1 NE' CONECT HF'1 1 NF' CONECT HF'2 1 NF' END HET GMU 52 HETNAM GMU 2'-O-[(2-GUANIDINIUM)ETHYL]-5-METHYLURIDINE 5'-MONOPHOS HETNAM 2 GMU PHATE FORMUL GMU C13 H24 N5 O9 P1 RESIDUE GMY 80 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O23 CONECT C3 3 C2 C4 N22 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O24 CONECT C6 3 C1 C5 O25 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 C27 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 O28 H10 CONECT C11 4 C10 C12 O30 H11 CONECT C12 4 C11 C13 C31 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C32 CONECT C15 4 C14 C16 O33 H15 CONECT C16 4 C15 C17 O37 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C39 CONECT C21 3 C20 N22 O40 CONECT N22 3 C3 C21 HN2 CONECT O23 1 C2 CONECT O24 1 C5 CONECT O25 2 C6 C26 CONECT C26 4 O25 H261 H262 H263 CONECT C27 4 C8 H271 H272 H273 CONECT O28 2 C10 C29 CONECT C29 4 O28 H291 H292 H293 CONECT O30 2 C11 HO0 CONECT C31 4 C12 H311 H312 H313 CONECT C32 4 C14 H321 H322 H323 CONECT O33 2 C15 C34 CONECT C34 3 O33 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 HN61 HN62 CONECT O37 2 C16 C38 CONECT C38 4 O37 H381 H382 H383 CONECT C39 4 C20 H391 H392 H393 CONECT O40 1 C21 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN2 1 N22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO0 1 O30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HN61 1 N36 CONECT HN62 1 N36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET GMY 80 HETNAM GMY GELDANAMYCIN FORMUL GMY C29 H40 N2 O9 RESIDUE GN1 35 CONECT C1' 4 C2' O1' O5' H1' CONECT OP1 2 P HOP1 CONECT P 4 OP1 OP2 OP3 O1' CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT O1' 2 C1' P CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT N2' 3 C2' C7' HN2' CONECT C7' 3 C8' N2' O7' CONECT O6' 2 C6' HO6' CONECT O7' 1 C7' CONECT H1' 1 C1' CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HN2' 1 N2' CONECT HO6' 1 O6' END HET GN1 35 HETSYN GN1 N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE HETNAM GN1 2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRA HETNAM 2 GN1 NOSE FORMUL GN1 C8 H16 N1 O9 P1 RESIDUE GN7 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N7 H1' CONECT N9 2 C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C1' C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GN7 37 HETNAM GN7 N7-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL GN7 C10 H14 N5 O7 P1 RESIDUE GN8 37 CONECT OAA 1 CAU CONECT CAU 3 OAA CAW NAX CONECT CAW 3 CAU CAF SAP CONECT CAF 3 CAW CAR HAF CONECT CAR 3 CAF CAQ CAK CONECT CAQ 3 CAR OAC CAT CONECT OAC 2 CAQ HAC CONECT CAT 3 CAQ NAY CAN CONECT NAY 3 CAT OAD OAB CONECT OAD 1 NAY CONECT OAB 1 NAY CONECT CAN 3 CAT CAJ HAN CONECT CAJ 3 CAN CAK HAJ CONECT CAK 3 CAR CAJ HAK CONECT SAP 2 CAW CAV CONECT CAV 3 SAP SAE NAX CONECT SAE 1 CAV CONECT NAX 3 CAU CAV CAO CONECT CAO 4 NAX CAS HAO1 HAO2 CONECT CAS 3 CAO CAL CAM CONECT CAL 3 CAS CAH HAL CONECT CAM 3 CAS CAI HAM CONECT CAI 3 CAM CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAL CAG HAH CONECT HAC 1 OAC CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAF 1 CAF CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAL 1 CAL END HET GN8 37 HETNAM GN8 (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOT HETNAM 2 GN8 HIAZOLIDIN-4-ONE FORMUL GN8 C17 H12 N2 O4 S2 RESIDUE GNA 45 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT N4 3 C4 C12 HN4 CONECT C12 3 N4 N6 N7 CONECT N6 2 C12 HN6 CONECT N7 3 C12 HN71 HN72 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HOB1 1 O1B CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET GNA 45 HETNAM GNA 2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEURAMINIC ACID FORMUL GNA C12 H22 N4 O7 RESIDUE GNB 57 CONECT C 3 OT1 OT2 CA CONECT OT1 2 C HOT1 CONECT OT2 1 C CONECT N 3 CA H11N H12N CONECT CA 4 C N CB HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 HN21 CONECT CA2 4 CB2 N2 C2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO31 CONECT CD2 4 SG2 OZ1 OH1 HD2 CONECT OZ1 2 CD2 HOZ1 CONECT CG2 3 CL1 CL2 CH CONECT CL1 3 CG2 CM1 HL1 CONECT CL2 3 CG2 CM2 HL2 CONECT CM1 3 CL1 CZ HM1 CONECT CM2 3 CL2 CZ HM2 CONECT CZ 3 CM1 CM2 N7 CONECT OH1 2 CD2 CH CONECT CH 4 CG2 OH1 HC1 HC2 CONECT N7 3 CZ O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT HOT1 1 OT1 CONECT H11N 1 N CONECT H12N 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO31 1 O32 CONECT HD2 1 CD2 CONECT HOZ1 1 OZ1 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HM1 1 CM1 CONECT HM2 1 CM2 CONECT HC1 1 CH CONECT HC2 1 CH END HET GNB 57 HETNAM GNB S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE FORMUL GNB C18 H24 N4 O10 S1 RESIDUE GND 27 CONECT CA 4 CB C N HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 4 CA HN1 HN2 HN3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET GND 27 HETNAM GND 2-AMINO-5-GUANIDINO-PENTANOIC ACID FORMUL GND C6 H15 N4 O2 1+ RESIDUE GNE 39 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HO1 CONECT OP2 1 P CONECT OP3 2 P HO3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 C11 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM2 H2 CONECT CM2 3 N2 C11 HM2 CONECT N3 2 C2 C4 CONECT C11 3 N1 CM2 H11 CONECT C4 3 N9 C5 N3 CONECT HO1 1 OP1 CONECT HO3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 N2 CONECT HM2 1 CM2 CONECT H11 1 C11 END HET GNE 39 HETNAM GNE 1,N2-ETHENOGUANINE FORMUL GNE C12 H14 N5 O7 P1 RESIDUE GNF 64 CONECT O11 1 C10 CONECT C10 3 O11 C12 N9 CONECT C12 4 C10 N20 C13 H12 CONECT N20 3 C12 C21 HN20 CONECT C21 3 N20 O29 N22 CONECT O29 2 C21 C28 CONECT C28 3 O29 C27 C23 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 N22 CONECT N22 2 C21 C23 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C19 C15 H14 CONECT C19 4 C14 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C14 C16 H151 H152 CONECT N9 3 C10 C8 HN9 CONECT C8 4 N9 C7 H81 H82 CONECT C7 4 C8 N H71 H72 CONECT N 3 C7 C5 HN CONECT C5 3 N C4 C30 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C30 3 C5 C31 H30 CONECT C31 3 C30 C2 H31 CONECT C2 3 C3 C31 O CONECT O 2 C2 C CONECT C 4 O H1 H2 H3A CONECT H12 1 C12 CONECT HN20 1 N20 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN9 1 N9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN 1 N CONECT H4 1 C4 CONECT H3 1 C3 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H1 1 C CONECT H2 1 C CONECT H3A 1 C END HET GNF 64 HETNAM GNF N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYP HETNAM 2 GNF HENYL)AMINO]ETHYL}-L-ALANINAMIDE FORMUL GNF C25 H32 N4 O3 RESIDUE GNG 32 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT N2 3 C2 HN21 HN22 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN3 1 N3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET GNG 32 HETNAM GNG 2'-DEOXY-GUANOSINE FORMUL GNG C10 H13 N5 O4 RESIDUE GNH 44 CONECT N3B 3 PB HN31 HN32 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN31 1 N3B CONECT HN32 1 N3B CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GNH 44 HETNAM GNH AMINOPHOSPHONIC ACID-GUANYLATE ESTER FORMUL GNH C10 H16 N6 O10 P2 RESIDUE GNI 55 CONECT O11 1 C10 CONECT C10 3 O11 N9 C12 CONECT N20 2 C21 O13 CONECT C21 3 N20 C9 C12 CONECT C28 3 C27 C23 CL26 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 CL29 CONECT C25 3 C26 C24 O21 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 H23 CONECT C13 3 C14 O13 C12 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N9 3 C10 C8 H9 CONECT C8 4 N9 C7 H8C1 H8C2 CONECT C7 4 C8 O21 H7C1 H7C2 CONECT C5 3 C4 C30 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C9 H3 CONECT C30 3 C5 C31 C2 CONECT C31 3 C30 C9 H31 CONECT O 1 C CONECT C 3 O O3 C2 CONECT O3 2 C HA CONECT C2 4 C30 C H2C1 H2C2 CONECT C9 3 C21 C3 C31 CONECT O13 2 N20 C13 CONECT C12 3 C10 C21 C13 CONECT O21 2 C25 C7 CONECT CL26 1 C28 CONECT CL29 1 C26 CONECT H9 1 N9 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H31 1 C31 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT HA 1 O3 END HET GNI 55 HETNAM GNI (3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5-PHENY HETNAM 2 GNI L-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID FORMUL GNI C26 H20 Cl2 N2 O5 RESIDUE GNP 49 CONECT PG 4 O1G O2G O3G N3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT N3B 3 PG PB HNB3 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HNB3 1 N3B CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GNP 49 HETNAM GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER FORMUL GNP C10 H17 N6 O13 P3 RESIDUE GNQ 70 CONECT O5 1 S CONECT S 4 O5 O4 C17 C16 CONECT O4 1 S CONECT C17 4 S C18 H171 H172 CONECT C18 3 C17 C20 C19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C19 H23 CONECT C19 3 C18 C23 H19 CONECT C16 4 S CA H161 H162 CONECT CA 4 C16 N C HA CONECT N 3 CA C11 HN CONECT C11 3 N O3 N3 CONECT O3 1 C11 CONECT N3 3 C11 C15 C12 CONECT C15 4 N3 C14 H151 H152 CONECT C14 4 C15 O2 H141 H142 CONECT O2 2 C14 C13 CONECT C13 4 O2 C12 H131 H132 CONECT C12 4 N3 C13 H121 H122 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C C9 HN2 CONECT C9 4 N2 C10 C8 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C8 4 C9 N1 H81 H82 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 C6 C4 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C2 H5 CONECT C4 3 C7 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C5 C3 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 F1 F2 F3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HA 1 CA CONECT HN 1 N CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET GNQ 70 HETNAM GNQ N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2- HETNAM 2 GNQ {[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOET HETNAM 3 GNQ HYL]MORPHOLINE-4-CARBOXAMIDE FORMUL GNQ C25 H31 F3 N4 O6 S1 RESIDUE GNR 26 CONECT OAM 1 CAH CONECT CAH 3 OAM NAG CAI CONECT NAG 3 CAH CAD HAG CONECT CAD 3 NAG CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF SAJ CONECT SAJ 2 CAE CAI CONECT CAI 4 CAH SAJ CAK HAI CONECT CAK 4 CAI CAL HAK1 HAK2 CONECT CAL 3 CAK OAN NAO CONECT OAN 1 CAL CONECT NAO 3 CAL OAP HAO CONECT OAP 2 NAO HAP CONECT HAG 1 NAG CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAO 1 NAO CONECT HAP 1 OAP END HET GNR 26 HETNAM GNR 2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HY HETNAM 2 GNR DROXYACETAMIDE FORMUL GNR C10 H10 N2 O3 S1 RESIDUE GNS 29 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 N C3 H2 CONECT N 3 C2 S1 HN CONECT S1 4 N O1S O2S O3S CONECT O1S 2 S1 H1S CONECT O2S 1 S1 CONECT O3S 1 S1 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 H6O CONECT O4 2 C4 HO4 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN 1 N CONECT H1S 1 O1S CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H6O 1 O6 CONECT HO4 1 O4 CONECT HO1 1 O1 END HET GNS 29 HETNAM GNS N-SULFO-ALPHA-D-GLUCOSAMINE FORMUL GNS C6 H13 N1 O8 S1 RESIDUE GNT 42 CONECT C1 3 C2 C42 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O18 H3 CONECT C4 4 C3 C41 H41A H42 CONECT C41 4 C4 C42 O5 H41 CONECT C42 4 C1 C41 C12 C14 CONECT O5 2 C41 C13 CONECT C6 3 C7 C13 O17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C15 H8 CONECT C9 4 N10 C15 H91 H92 CONECT N10 3 C9 C11 C19 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C42 C11 H121 H122 CONECT C13 3 O5 C6 C14 CONECT C14 3 C42 C13 C15 CONECT C15 3 C8 C9 C14 CONECT C16 4 O17 H161 H162 H163 CONECT O17 2 C6 C16 CONECT O18 2 C3 H18 CONECT C19 4 N10 H191 H192 H193 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H41 1 C41 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET GNT 42 HETNAM GNT (-)-GALANTHAMINE FORMUL GNT C17 H21 N1 O3 RESIDUE GOA 9 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 O2 H22 H21 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT O2 2 C2 H2 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H12 1 O12 CONECT H2 1 O2 END HET GOA 9 HETSYN GOA HYDROXYACETIC ACID; HYDROXYETHANOIC ACID HETNAM GOA GLYCOLIC ACID FORMUL GOA C2 H4 O3 RESIDUE GOL 14 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET GOL 14 HETNAM GOL GLYCEROL FORMUL GOL C3 H8 O3 RESIDUE GOM 53 CONECT N 4 CA HN2 HN3 H CONECT C 4 CA OP3 HC1 HC2 CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 1 CD CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 1 P CONECT OP3 2 C P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HN2 1 N CONECT HN3 1 N CONECT H 1 N CONECT HC1 1 C CONECT HC2 1 C CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET GOM 53 HETNAM GOM GLUTAMOL-AMP FORMUL GOM C15 H22 N6 O9 P1 1- RESIDUE GOX 25 CONECT C1 3 N1 C2 N5 CONECT N1 2 C1 O7 CONECT C2 4 C1 O2 C3 HC2 CONECT N5 3 C1 C5 HN5 CONECT O7 2 N1 HO7 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 N5 C4 C6 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT HC2 1 C2 CONECT HN5 1 N5 CONECT HO7 1 O7 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 END HET GOX 25 HETSYN GOX D-GLUCONHYDROXIMO-1,5-LACTAM HETNAM GOX (2S,3S,4R,5R)-6-(HYDROXYAMINO)-2-(HYDROXYMETHYL)-2,3,4, HETNAM 2 GOX 5-TETRAHYDROPYRIDINE-3,4,5-TRIOL FORMUL GOX C6 H12 N2 O5 RESIDUE GP1 30 CONECT C1B 4 C2B O1B O6B H1 CONECT C2B 4 C1B C3B N2B H2 CONECT C3B 4 C2B C4B O3B H3 CONECT C4B 4 C3B C5B O4B H4 CONECT C5B 4 C4B C6B O6B H5 CONECT C6B 4 C5B O5B H61 H62 CONECT N2B 3 C2B HN21 HN22 CONECT O1B 2 C1B P4B CONECT O3B 2 C3B HO3 CONECT O4B 2 C4B HO4 CONECT O5B 2 C6B HO5 CONECT O6B 2 C1B C5B CONECT O7B 2 P4B HOP1 CONECT P4B 4 O1B O7B O8B O9B CONECT O8B 1 P4B CONECT O9B 2 P4B HOP2 CONECT H1 1 C1B CONECT H2 1 C2B CONECT H3 1 C3B CONECT H4 1 C4B CONECT H5 1 C5B CONECT H61 1 C6B CONECT H62 1 C6B CONECT HN21 1 N2B CONECT HN22 1 N2B CONECT HO3 1 O3B CONECT HO4 1 O4B CONECT HO5 1 O5B CONECT HOP1 1 O7B CONECT HOP2 1 O9B END HET GP1 30 HETNAM GP1 GLUCOSAMINE 1-PHOSPHATE FORMUL GP1 C6 H14 N1 O8 P1 RESIDUE GP2 45 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN21 HN22 CONECT N9 3 C4 C8 C1' CONECT C8 3 N7 N9 H8 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H1 CONECT O2' 2 C2' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H2 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A C3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT C3A 4 PA PB H3A1 H3A2 CONECT PB 4 C3A O1B O3B O2B CONECT O1B 1 PB CONECT O3B 2 PB H3B CONECT O2B 2 PB H2B CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B 1 O3B CONECT H2B 1 O2B END HET GP2 45 HETNAM GP2 PHOSPHOMETHYLPHOSPHONIC ACID GUANOSYL ESTER FORMUL GP2 C11 H17 N5 O10 P2 RESIDUE GP3 78 CONECT N9A 3 C8A C4A C1D CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 1 C6A CONECT N1A 3 C6A C2A H1A CONECT C2A 3 N1A N2A N3A CONECT N2A 3 C2A H21A H22A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5D 2 C5D PA CONECT C5D 4 O5D C4D H51A H52A CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3A CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2A CONECT C1D 4 N9A O4D C2D H1D CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O5E CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O5E 2 PG C5E CONECT C5E 4 O5E C4E H51B H52B CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3B CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2B CONECT C1E 4 O4E C2E N9B H1E CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B O6B N1B CONECT O6B 1 C6B CONECT N1B 3 C6B C2B H1B CONECT C2B 3 N1B N2B N3B CONECT N2B 3 C2B H21B H22B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT H8A 1 C8A CONECT H1A 1 N1A CONECT H21A 1 N2A CONECT H22A 1 N2A CONECT H51A 1 C5D CONECT H52A 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3A 1 O3D CONECT H2D 1 C2D CONECT HO2A 1 O2D CONECT H1D 1 C1D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT H51B 1 C5E CONECT H52B 1 C5E CONECT H4E 1 C4E CONECT H3E 1 C3E CONECT HO3B 1 O3E CONECT H2E 1 C2E CONECT HO2B 1 O2E CONECT H1E 1 C1E CONECT H8B 1 C8B CONECT H1B 1 N1B CONECT H21B 1 N2B CONECT H22B 1 N2B END HET GP3 78 HETNAM GP3 DIGUANOSINE-5'-TRIPHOSPHATE FORMUL GP3 C20 H27 N10 O18 P3 RESIDUE GP4 30 CONECT C1A 4 C2A O6A O1A H1 CONECT C2A 4 C1A C3A N2A H2 CONECT C3A 4 C2A C4A O3A H3 CONECT C4A 4 C3A C5A O4A H4 CONECT C5A 4 C4A C6A O6A H5 CONECT C6A 4 C5A O5A H61 H62 CONECT N2A 3 C2A HN21 HN22 CONECT O3A 2 C3A HO3 CONECT O4A 2 C4A P4A CONECT O5A 2 C6A HO5 CONECT O6A 2 C1A C5A CONECT O7A 2 P4A HOP1 CONECT P4A 4 O4A O7A O8A O9A CONECT O8A 1 P4A CONECT O9A 2 P4A HOP2 CONECT O1A 2 C1A HO1 CONECT H1 1 C1A CONECT H2 1 C2A CONECT H3 1 C3A CONECT H4 1 C4A CONECT H5 1 C5A CONECT H61 1 C6A CONECT H62 1 C6A CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT HO3 1 O3A CONECT HO5 1 O5A CONECT HOP1 1 O7A CONECT HOP2 1 O9A CONECT HO1 1 O1A END HET GP4 30 HETNAM GP4 GLUCOSAMINE 4-PHOSPHATE FORMUL GP4 C6 H14 N1 O8 P1 RESIDUE GP5 88 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PCC CONECT PCC 4 O5' OAN OAE OBG CONECT OAN 1 PCC CONECT OAE 2 PCC HAE CONECT OBG 2 PCC PCE CONECT PCE 4 OBG OAP OAG OBI CONECT OAP 1 PCE CONECT OAG 2 PCE HAG CONECT OBI 2 PCE PCG CONECT PCG 4 OBI OAR OAI OBJ CONECT OAR 1 PCG CONECT OAI 2 PCG HAI CONECT OBJ 2 PCG PCF CONECT PCF 4 OBJ OAQ OAH OBH CONECT OAQ 1 PCF CONECT OAH 2 PCF HAH CONECT OBH 2 PCF PCD CONECT PCD 4 OBH OAO OAF OBD CONECT OAO 1 PCD CONECT OAF 2 PCD HAF CONECT OBD 2 PCD CAV CONECT CAV 4 OBD CBZ HAV1 HAV2 CONECT CBZ 4 CAV OBF CBV HBZ CONECT OBF 2 CBZ CXB CONECT CBV 4 CBZ OAL CBW HBV CONECT OAL 2 CBV HAL CONECT CBW 4 CBV OAM CXB HBW CONECT OAM 2 CBW HAM CONECT CXB 4 OBF CBW NBY HXB CONECT NBY 3 CXB CAT CBR CONECT CAT 3 NBY NAX HAT CONECT NAX 2 CAT CBP CONECT CBP 3 NAX CBR CBN CONECT CBR 3 NBY CBP NAZ CONECT NAZ 2 CBR CBL CONECT CBL 3 NAZ NAB NBB CONECT NAB 3 CBL HAB1 HAB2 CONECT NBB 3 CBL CBN HBB CONECT CBN 3 CBP NBB OAD CONECT OAD 1 CBN CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HAE 1 OAE CONECT HAG 1 OAG CONECT HAI 1 OAI CONECT HAH 1 OAH CONECT HAF 1 OAF CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HBZ 1 CBZ CONECT HBV 1 CBV CONECT HAL 1 OAL CONECT HBW 1 CBW CONECT HAM 1 OAM CONECT HXB 1 CXB CONECT HAT 1 CAT CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HBB 1 NBB END HET GP5 88 HETNAM GP5 DIGUANOSINE-PENTAPHOSPHATE FORMUL GP5 C20 H29 N10 O24 P5 RESIDUE GP6 33 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N3 3 C5 C8 HN3 CONECT C8 3 N3 O1 N4 CONECT O1 1 C8 CONECT N4 3 C8 C9 HN4 CONECT C9 3 N4 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 CL CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT CL 1 C12 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET GP6 33 HETNAM GP6 1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA FORMUL GP6 C14 H13 Cl1 N4 O1 RESIDUE GP8 44 CONECT N1 3 C1 HN11 HN12 CONECT N2 2 C1 HN2 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N3 3 C5 C8 HN3 CONECT C8 3 N3 O1 N4 CONECT O1 1 C8 CONECT N4 3 C8 C9 HN4 CONECT C9 3 N4 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O2 2 C12 C15 CONECT C15 3 O2 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET GP8 44 HETNAM GP8 1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA FORMUL GP8 C20 H18 N4 O2 RESIDUE GPB 54 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA22 HA21 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C4A CONECT C5 4 C4 H53 H52 H51 CONECT C4A 3 C4 C6 C8A CONECT C6 3 C4A C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 3 C7 C8A H8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C14 H101 H102 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N CB CT HA1 CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB CD HG2 HG1 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2O CONECT CT 3 CA O1 O2 CONECT O1 2 CT H1O CONECT O2 1 CT CONECT HA22 1 NA2 CONECT HA21 1 NA2 CONECT H53 1 C5 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HE2O 1 OE2 CONECT H1O 1 O1 END HET GPB 54 HETNAM GPB N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5- HETNAM 2 GPB YL)-ETHYL]-BENZOYL]GLUTAMIC ACID FORMUL GPB C21 H23 N5 O5 RESIDUE GPC 64 CONECT N1G 3 C2G C6G H1G CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G H21G H22G CONECT N3G 2 C2G C4G CONECT C4G 3 N3G C5G N9G CONECT C5G 3 C4G C6G N7G CONECT C6G 3 N1G C5G O6G CONECT O6G 1 C6G CONECT N7G 2 C5G C8G CONECT C8G 3 N7G N9G H8G CONECT N9G 3 C4G C8G C1D CONECT C1D 4 N9G C2D O4D H1D CONECT C2D 4 C1D F2D C3D H2D CONECT F2D 1 C2D CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D PC CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H51G H52G CONECT O5D 2 C5D HO5G CONECT PC 4 O3D O1C O2C O5B CONECT O1C 1 PC CONECT O2C 2 PC HOC2 CONECT O5B 2 PC C5X CONECT C5X 4 O5B C4X H51C H52C CONECT C4X 4 C5X O4B C3X H4B CONECT O4B 2 C4X C1X CONECT C3X 4 C4X O3B C2X H3B CONECT O3B 2 C3X HO3C CONECT C2X 4 C3X O2B C1X H2B CONECT O2B 2 C2X HO2C CONECT C1X 4 O4B C2X N1C H1B CONECT N1C 3 C1X CC2 CC6 CONECT CC2 3 N1C O2X N3C CONECT O2X 1 CC2 CONECT N3C 2 CC2 CC4 CONECT CC4 3 N3C N4C CC5 CONECT N4C 3 CC4 H41C H42C CONECT CC5 3 CC4 CC6 H5C CONECT CC6 3 N1C CC5 H6C CONECT H1G 1 N1G CONECT H21G 1 N2G CONECT H22G 1 N2G CONECT H8G 1 C8G CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H51G 1 C5D CONECT H52G 1 C5D CONECT HO5G 1 O5D CONECT HOC2 1 O2C CONECT H51C 1 C5X CONECT H52C 1 C5X CONECT H4B 1 C4X CONECT H3B 1 C3X CONECT HO3C 1 O3B CONECT H2B 1 C2X CONECT HO2C 1 O2B CONECT H1B 1 C1X CONECT H41C 1 N4C CONECT H42C 1 N4C CONECT H5C 1 CC5 CONECT H6C 1 CC6 END HET GPC 64 HETNAM GPC 2'-FLUOROGUANYLYL-(3'-5')-PHOSPHOCYTIDINE FORMUL GPC C19 H24 F1 N8 O11 P1 RESIDUE GPE 27 CONECT P 4 O11 O12 O14 O13 CONECT O11 2 P C1 CONECT O12 2 P C11 CONECT O14 2 P HO4 CONECT O13 1 P CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 HO1 CONECT O21 2 C2 HO2 CONECT C11 4 O12 C12 H111 H112 CONECT C12 4 C11 N H121 H122 CONECT N 3 C12 HN1 HN2 CONECT HO4 1 O14 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O31 CONECT HO2 1 O21 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN1 1 N CONECT HN2 1 N END HET GPE 27 HETNAM GPE L-ALPHA-GLYCEROPHOSPHORYLETHANOLAMINE FORMUL GPE C5 H14 N1 O6 P1 RESIDUE GPG 68 CONECT N9A 3 C8A C4A C1D CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 1 C6A CONECT N1A 3 C6A C2A H1A CONECT C2A 3 N1A N2A N3A CONECT N2A 3 C2A H21A H22A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5D 2 C5D HO5A CONECT C5D 4 O5D C4D H51A H52A CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3A CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D P CONECT C1D 4 N9A O4D C2D H1D CONECT P 4 O2D O1P O2P O5E CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5E 2 P C5E CONECT C5E 4 O5E C4E H51B H52B CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3B CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2B CONECT C1E 4 O4E C2E N9B H1E CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B O6B N1B CONECT O6B 1 C6B CONECT N1B 3 C6B C2B H1B CONECT C2B 3 N1B N2B N3B CONECT N2B 3 C2B H21B H22B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT H8A 1 C8A CONECT H1A 1 N1A CONECT H21A 1 N2A CONECT H22A 1 N2A CONECT HO5A 1 O5D CONECT H51A 1 C5D CONECT H52A 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3A 1 O3D CONECT H2D 1 C2D CONECT H1D 1 C1D CONECT HOP2 1 O2P CONECT H51B 1 C5E CONECT H52B 1 C5E CONECT H4E 1 C4E CONECT H3E 1 C3E CONECT HO3B 1 O3E CONECT H2E 1 C2E CONECT HO2B 1 O2E CONECT H1E 1 C1E CONECT H8B 1 C8B CONECT H1B 1 N1B CONECT H21B 1 N2B CONECT H22B 1 N2B END HET GPG 68 HETNAM GPG GUANYLYL-2',5'-PHOSPHOGUANOSINE FORMUL GPG C20 H25 N10 O12 P1 RESIDUE GPI 54 CONECT C2 4 N6 C3 C1 H2 CONECT N6 3 C2 C5 C7 CONECT C5 4 N6 C4 H51 H52 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C5 C3 H41 H42 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C14 CONECT C14 4 O2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT N19 2 C20 C18 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT C17 3 C16 C22 C18 CONECT C18 3 N19 C17 H18 CONECT C7 3 N6 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C12 C13 C10 CONECT C12 4 C9 H121 H122 H123 CONECT C13 4 C9 H131 H132 H133 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET GPI 54 HETSYN GPI GPI-1046 HETNAM GPI (2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-DIOXOPENT HETNAM 2 GPI YL]-2-PYRROLIDINECARBOXYLATE FORMUL GPI C20 H28 N2 O4 RESIDUE GPJ 19 CONECT P1 4 O1 O2 O3 C1 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O4 2 C3 HO4 CONECT O5 1 C3 CONECT C1 4 P1 N1 H11 H12 CONECT C2 4 C3 N1 H21 H22 CONECT C3 3 O4 O5 C2 CONECT N1 4 C1 C2 HN HN11 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN 1 N1 CONECT HN11 1 N1 END HET GPJ 19 HETNAM GPJ GLYPHOSATE FORMUL GPJ C3 H9 N1 O5 P1 1+ RESIDUE GPL 59 CONECT P 4 O1P O2P O5' NZ CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 P CE HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HXT 1 OXT END HET GPL 59 HETNAM GPL LYSINE GUANOSINE-5'-MONOPHOSPHATE FORMUL GPL C16 H26 N7 O9 P1 RESIDUE GPM 31 CONECT C1 4 C2 C7 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 C1 P H71 H72 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT P 4 C7 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET GPM 31 HETNAM GPM GLUCOPYRANOSYL-1-METHYL-PHOSPHONIC ACID FORMUL GPM C7 H15 O8 P1 RESIDUE GPN 38 CONECT C8' 4 C7' N9 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N9 3 C8' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GPN 38 HETNAM GPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-GUANINE FORMUL GPN C11 H16 N7 O4 1+ RESIDUE GPP 39 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET GPP 39 HETNAM GPP GERANYL DIPHOSPHATE FORMUL GPP C10 H20 O7 P2 RESIDUE GPR 62 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CA4 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT CA4 4 SG2 CB4 CA5 HA4 CONECT CB4 3 CA4 CG4 CH4 CONECT CG4 3 CB4 CD4 HG4 CONECT CD4 3 CG4 CE4 HD4 CONECT CE4 3 CD4 CZ4 HE4 CONECT CZ4 3 CE4 CH4 HZ4 CONECT CH4 3 CB4 CZ4 CH5 CONECT CH5 3 CH4 CZ5 CB5 CONECT CZ5 3 CH5 CE5 HZ5 CONECT CE5 3 CZ5 CD5 HE5 CONECT CD5 3 CE5 CG5 HD5 CONECT CG5 3 CD5 CB5 HG5 CONECT CB5 3 CH5 CG5 CA5 CONECT CA5 4 CA4 CB5 O5 HA5 CONECT O5 2 CA5 HO5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT HA4 1 CA4 CONECT HG4 1 CG4 CONECT HD4 1 CD4 CONECT HE4 1 CE4 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 CONECT HE5 1 CE5 CONECT HD5 1 CD5 CONECT HG5 1 CG5 CONECT HA5 1 CA5 CONECT HO5 1 O5 END HET GPR 62 HETNAM GPR (9R,10R)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHEN HETNAM 2 GPR ANTHRENE FORMUL GPR C24 H27 N3 O7 S1 RESIDUE GPS 62 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CA4 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT CA4 4 SG2 CB4 CA5 HA4 CONECT CB4 3 CA4 CG4 CH4 CONECT CG4 3 CB4 CD4 HG4 CONECT CD4 3 CG4 CE4 HD4 CONECT CE4 3 CD4 CZ4 HE4 CONECT CZ4 3 CE4 CH4 HZ4 CONECT CH4 3 CB4 CZ4 CH5 CONECT CH5 3 CH4 CZ5 CB5 CONECT CZ5 3 CH5 CE5 HZ5 CONECT CE5 3 CZ5 CD5 HE5 CONECT CD5 3 CE5 CG5 HD5 CONECT CG5 3 CD5 CB5 HG5 CONECT CB5 3 CH5 CG5 CA5 CONECT CA5 4 CA4 CB5 O5 HA5 CONECT O5 2 CA5 HO5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT HA4 1 CA4 CONECT HG4 1 CG4 CONECT HD4 1 CD4 CONECT HE4 1 CE4 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 CONECT HE5 1 CE5 CONECT HD5 1 CD5 CONECT HG5 1 CG5 CONECT HA5 1 CA5 CONECT HO5 1 O5 END HET GPS 62 HETNAM GPS (9S,10S)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHEN HETNAM 2 GPS ANTHRENE FORMUL GPS C24 H27 N3 O7 S1 RESIDUE GPX 45 CONECT P1 4 O11 O21 O3' O2' CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O11 2 P1 HO1 CONECT O21 1 P1 CONECT O3' 2 P1 C3' CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 P1 C2' CONECT C3' 4 O3' C4' C2' H3' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O11 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' END HET GPX 45 HETNAM GPX GUANOSINE 5'-DIPHOSPHATE 2':3'-CYCLIC MONOPHOSPHATE FORMUL GPX C10 H14 N5 O13 P3 RESIDUE GR1 69 CONECT N1 3 C7 C26 C1 CONECT C7 4 N1 C27 H72 H71 CONECT O1 1 C26 CONECT C8 3 C9 C24 C6 CONECT C9 3 C8 C3 H9 CONECT C17 4 C18 C16 H172 H171 CONECT C18 4 C17 C19 H182 H181 CONECT C19 4 C18 C20 H192 H191 CONECT C20 4 C19 C21 H202 H201 CONECT C21 3 C20 N2 N3 CONECT N2 2 C21 H2N CONECT N3 3 C21 H32 H31 CONECT O2 1 C15 CONECT O2A 2 C15 H2O CONECT O3 2 C13 H3 CONECT C10 4 C12 C13 C16 H10 CONECT C11 3 C12 C14 C25 CONECT C12 3 C10 C11 C22 CONECT C13 4 O3 C10 C14 H13 CONECT C14 4 C11 C13 H142 H141 CONECT C22 3 C12 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C8 C23 C25 CONECT C25 3 C11 C24 H25 CONECT C3 3 C9 C4 H3C1 CONECT C4 3 C3 C5 H4 CONECT C26 3 N1 O1 C5 CONECT C5 3 C4 C26 C6 CONECT C6 3 C8 C5 H6 CONECT C27 4 C7 H273 H272 H271 CONECT C1 4 N1 C2 H12 H11 CONECT C2 4 C1 H23A H22A H21 CONECT C16 4 C17 C10 C15 H16 CONECT C15 3 O2 O2A C16 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H9 1 C9 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H2N 1 N2 CONECT H32 1 N3 CONECT H31 1 N3 CONECT H2O 1 O2A CONECT H3 1 O3 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H3C1 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H273 1 C27 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H23A 1 C2 CONECT H22A 1 C2 CONECT H21 1 C2 CONECT H16 1 C16 END HET GR1 69 HETSYN GR1 GR179849 HETNAM GR1 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDR HETNAM 2 GR1 OXY-INDAN-1-YL]-HEXANOIC ACID FORMUL GR1 C27 H35 N3 O4 RESIDUE GR3 85 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 O36 H3 CONECT C4 4 C3 C5 C29 C30 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 C28 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O32 H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C22 4 C23 C20 H221 H222 CONECT C23 3 C22 C24 O35 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C14 H281 H282 H283 CONECT C29 3 C4 O31 O34 CONECT C30 4 C4 H301 H302 H303 CONECT O31 1 C29 CONECT O32 2 C16 HO3 CONECT O33 1 C21 CONECT O34 2 C29 HO4 CONECT O35 1 C23 CONECT O36 2 C3 C37 CONECT C37 3 O36 C38 O39 CONECT C38 4 C37 H381 H382 H383 CONECT O39 1 C37 CONECT C20 4 C17 C22 C21 H20 CONECT C21 3 O33 C20 H21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO3 1 O32 CONECT HO4 1 O34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H20 1 C20 CONECT H21 1 C21 END HET GR3 85 HETNAM GR3 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HY HETNAM 2 GR3 DROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14 HETNAM 3 GR3 ,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4 HETNAM 4 GR3 -CARBOXYLIC ACID FORMUL GR3 C32 H46 O7 RESIDUE GR4 108 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 O36 H3 CONECT C4 4 C3 C5 C29 C30 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 O2 H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 C28 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O32 H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C22 4 C23 C20 H221 H222 CONECT C23 3 C22 C24 O35 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C14 O1 H281 H282 CONECT C29 3 C4 O31 O34 CONECT C30 4 C4 H301 H302 H303 CONECT O31 1 C29 CONECT O32 2 C16 HO3 CONECT O33 1 C21 CONECT O34 2 C29 C32 CONECT O35 1 C23 CONECT O36 2 C3 C37 CONECT C37 3 O36 C38 O39 CONECT C38 4 C37 H381 H382 H383 CONECT O39 1 C37 CONECT O1 2 C28 HO1 CONECT O2 2 C12 HO2 CONECT O3 2 C32 C36 CONECT C32 4 O34 O3 C33 H32 CONECT C33 4 C32 C34 O6 H33 CONECT C34 4 C33 C35 O5 H34 CONECT C35 4 C34 C36 O4 H35 CONECT C36 4 O3 C35 C31 H36 CONECT O4 2 C35 HO4 CONECT O5 2 C34 HO5 CONECT O6 2 C33 HO6 CONECT C31 4 C36 O7 H311 H312 CONECT O7 2 C31 HO7 CONECT C20 4 C17 C22 C21 H20 CONECT C21 3 O33 C20 H21 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO3 1 O32 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO7 1 O7 CONECT H20 1 C20 CONECT H21 1 C21 END HET GR4 108 HETNAM GR4 R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,1 HETNAM 2 GR4 6-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5, HETNAM 3 GR4 6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENT HETNAM 4 GR4 A[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER FORMUL GR4 C38 H56 O14 RESIDUE GRE 17 CONECT C1A 3 O1A O2A C1 CONECT O1A 1 C1A CONECT O2A 2 C1A HO2A CONECT C1 3 C1A C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O2 2 C2 HO2 CONECT O6 2 C6 HO6 CONECT HO2A 1 O2A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO6 1 O6 END HET GRE 17 HETNAM GRE 2,6-DIHYDROXYBENZOIC ACID FORMUL GRE C7 H6 O4 RESIDUE GRF 26 CONECT C1 4 O6 C2 C5 H1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 O8 C3 H2 CONECT O8 2 C2 HO8 CONECT C3 4 C2 O4 N19 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C10 H5 CONECT C10 4 C5 O12 H101 H102 CONECT O12 2 C10 P15 CONECT N19 3 C3 H191 H192 CONECT P15 4 O12 O16 O17 O18 CONECT O16 2 P15 H16 CONECT O17 1 P15 CONECT O18 2 P15 H18 CONECT H1 1 C1 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H16 1 O16 CONECT H18 1 O18 END HET GRF 26 HETNAM GRF 5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAMINE FORMUL GRF C5 H12 N1 O7 P1 RESIDUE GRG 65 CONECT C20 4 C18 H201 H202 H203 CONECT C19 4 C18 H191 H192 H193 CONECT C18 3 C20 C19 C17 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 4 C16 C13 H151 H152 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 HC91 HC92 CONECT C8 3 C9 C10 C7 CONECT C10 4 C8 H101 H102 H103 CONECT C7 3 C8 C6 HC7 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 C3 HC51 HC52 CONECT C3 3 C5 C4 C2 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C2 3 C3 C1 HC2 CONECT C1 4 C2 O1 HC11 HC12 CONECT O1 2 C1 PA CONECT PA 4 O1 O1A O3A O2A CONECT O1A 2 PA H1AO CONECT O3A 2 PA PB CONECT O2A 1 PA CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1BO CONECT O2B 2 PB H2BO CONECT O3B 1 PB CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC7 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC2 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H1AO 1 O1A CONECT H1BO 1 O1B CONECT H2BO 1 O2B END HET GRG 65 HETNAM GRG GERANYLGERANYL DIPHOSPHATE FORMUL GRG C20 H36 O7 P2 RESIDUE GRL 79 CONECT C11 4 C12 C16 O13 H11 CONECT C12 4 C11 C15 H121 H122 CONECT O1 2 C14 C1 CONECT C14 4 O1 C2 H141 H142 CONECT C15 4 C12 C2 C1 H15 CONECT C16 4 C11 C1 H161 H162 CONECT C2 4 C14 C15 H21 H22A CONECT C1 4 O1 C15 C16 H1 CONECT O13 2 C11 C21 CONECT C21 3 O13 O21 N21 CONECT C22 4 C23 N21 C31 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O21 1 C21 CONECT N21 3 C21 C22 HN21 CONECT C31 4 C22 C32 O31 H31 CONECT C32 4 C31 N31 H321 H322 CONECT C33 4 C34 N31 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT O31 2 C31 HO31 CONECT O32 1 S31 CONECT O33 1 S31 CONECT N31 3 C32 C33 S31 CONECT S31 4 O32 O33 N31 C41 CONECT C41 3 S31 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C3 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT C3 4 C44 O2 H31A H32 CONECT O2 2 C3 HO2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H1 1 C1 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN21 1 N21 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HO31 1 O31 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET GRL 79 HETNAM GRL (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3 HETNAM 2 GRL S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFO HETNAM 3 GRL NAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE FORMUL GRL C29 H40 N2 O7 S1 RESIDUE GRO 21 CONECT O2 2 C1 HO2 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C1' HC2 CONECT C3 4 C2 HC31 HC32 HC33 CONECT C1' 3 C2 C6' C2' CONECT C6' 3 C1' C5' HC6' CONECT C5' 3 C6' C4' HC5' CONECT C4' 3 C5' C3' HC4' CONECT C3' 3 C4' C2' HC3' CONECT C2' 3 C1' C3' HC2' CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HC6' 1 C6' CONECT HC5' 1 C5' CONECT HC4' 1 C4' CONECT HC3' 1 C3' CONECT HC2' 1 C2' END HET GRO 21 HETNAM GRO R-2-PHENYL-PROPRIONIC ACID FORMUL GRO C9 H10 O2 RESIDUE GS 37 CONECT P 4 OP1 S2P OP3 O5' CONECT OP1 1 P CONECT S2P 2 P HSP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HSP2 1 S2P CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GS 37 HETNAM GS GUANOSINE-5'-THIO-MONOPHOSPHATE FORMUL GS C10 H14 N5 O6 P1 S1 RESIDUE GS1 24 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 HS1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HS1 1 S1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET GS1 24 HETNAM GS1 1-THIO-BETA-D-GLUCOPYRANOSE FORMUL GS1 C6 H12 O5 S1 RESIDUE GS4 24 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 S4 C5 H4 CONECT S4 2 C4 HS4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HS4 1 S4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET GS4 24 HETNAM GS4 4-THIO-BETA-D-GLUCOPYRANOSE FORMUL GS4 C6 H12 O5 S1 RESIDUE GS5 52 CONECT CL 1 C13 CONECT C13 3 CL C14 C10 CONECT C14 3 C13 C11 H14 CONECT C11 3 C14 C6 H11 CONECT C6 3 C11 C5 S3 CONECT C5 3 C6 C10 C2 CONECT C10 3 C13 C5 H10 CONECT C2 3 C5 C1 H2 CONECT C1 3 C2 S4 S3 CONECT S4 4 C1 O8 O9 N7 CONECT O8 1 S4 CONECT O9 1 S4 CONECT N7 3 S4 C12 H7 CONECT C12 4 N7 C15 C16 H12 CONECT C15 3 C12 O19 N18 CONECT O19 1 C15 CONECT C16 4 C12 C20 H161 H162 CONECT C20 4 C16 N18 H201 H202 CONECT N18 3 C15 C20 C21 CONECT C21 4 N18 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 3 C21 O25 N24 CONECT O25 1 C22 CONECT N24 3 C22 C26 C27 CONECT C26 4 N24 C28 H261 H262 CONECT C28 4 C26 O30 H281 H282 CONECT O30 2 C28 C29 CONECT C29 4 O30 C27 H291 H292 CONECT C27 4 N24 C29 H271 H272 CONECT S3 2 C6 C1 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET GS5 52 HETNAM GS5 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OX HETNAM 2 GS5 OETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFON HETNAM 3 GS5 AMIDE FORMUL GS5 C19 H22 Cl1 N3 O5 S2 RESIDUE GS6 52 CONECT CL 1 C1 CONECT C1 3 CL C2 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C9 3 C4 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C6 3 C5 S1 S2 CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S2 2 C3 C6 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 END HET GS6 52 HETNAM GS6 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OX HETNAM 2 GS6 OETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFON HETNAM 3 GS6 AMIDE FORMUL GS6 C19 H22 Cl1 N3 O5 S2 RESIDUE GSA 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT S 4 O4 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HOS3 1 O3S END HET GSA 28 HETNAM GSA O4-SULFONYLGALACTOSE FORMUL GSA C6 H12 O9 S1 RESIDUE GSB 50 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C' CONECT C' 4 SG2 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO1 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GSB 50 HETNAM GSB S-BENZYL-GLUTATHIONE FORMUL GSB C17 H23 N3 O6 S1 RESIDUE GSC 17 CONECT N 3 CA H H2 CONECT CA 4 N C S HA CONECT C 3 CA O OXT CONECT O 1 C CONECT S 2 CA C1 CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HXT 1 OXT END HET GSC 17 HETNAM GSC 2-ETHYLTHIO GLYCINE FORMUL GSC C4 H9 N1 O2 S1 RESIDUE GSD 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT S4 2 C4 HS4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HS4 1 S4 CONECT HO6 1 O6 END HET GSD 24 HETNAM GSD 4-THIO-D-GLUCOSE FORMUL GSD C6 H12 O5 S1 RESIDUE GSE 30 CONECT C1 4 O11 C2 H11 H12A CONECT O11 2 C1 P CONECT O12 2 P C11 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 HO1 CONECT P 4 O11 O12 O14 O13 CONECT O14 2 P HO4 CONECT O13 1 P CONECT O21 2 C2 HO2 CONECT C11 4 O12 C12 H111 H112 CONECT C12 4 C11 N C13 H12 CONECT N 3 C12 HN1 HN2 CONECT C13 3 C12 O16 O15 CONECT O16 2 C13 HO6 CONECT O15 1 C13 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O31 CONECT HO4 1 O14 CONECT HO2 1 O21 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HN1 1 N CONECT HN2 1 N CONECT HO6 1 O16 END HET GSE 30 HETNAM GSE L-ALPHA-GLYCEROPHOSPHORYLSERINE FORMUL GSE C6 H14 N1 O8 P1 RESIDUE GSF 39 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT C1 3 O11 O12 CA1 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 CB1 C1 N1 HA1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 3 CB2 O1S O2S CONECT O1S 1 SG2 CONECT O2S 2 SG2 H2S CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H11 1 O11 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H2S 1 O2S CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 O31 END HET GSF 39 HETSYN GSF GLUTATHIONE SULFINATE HETNAM GSF L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE FORMUL GSF C10 H17 N3 O8 S1 RESIDUE GSG 55 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O1 O2 CONECT O1 1 C7 CONECT C8 4 C2 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT O2 2 C7 C10 CONECT C10 3 O2 C11 C18 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N2 C17 CONECT N2 3 C13 C14 C15 CONECT C14 4 N2 H141 H142 H143 CONECT C15 4 N2 C16 N3 H15 CONECT C16 4 C15 C17 C19 C20 CONECT C17 3 C13 C16 C18 CONECT C18 3 C10 C17 H18 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C16 C21 H201 H202 CONECT C21 4 C20 N3 H211 H212 CONECT N3 4 C15 C21 O3 C22 CONECT O3 1 N3 CONECT C22 4 N3 H221 H222 H223 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET GSG 55 HETSYN GSG GANSTIGMINE; (-)-(3AS,8AS,1S)-1,2,3,3A,8A-HEXAHYDRO-1,3 HETSYN 2 GSG A,8-TRIMETHYLPYRROLO[2,3-B]INDOL-5-OL-2'-ETHYLPHENYLCAR HETSYN 3 GSG BAMATE N-OXIDE HYDROCHLORIDE HETNAM GSG 1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYR HETNAM 2 GSG ROLO[2,3-B]INDOL-5-YL 2-ETHYLPHENYLCARBAMATE FORMUL GSG C22 H27 N3 O3 RESIDUE GSH 37 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB12 HB13 CONECT CG1 4 CB1 CD1 HG12 HG13 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB22 HB23 CONECT SG2 2 CB2 HSG CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HSG 1 SG2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 END HET GSH 37 HETNAM GSH GLUTATHIONE FORMUL GSH C10 H17 N3 O6 S1 RESIDUE GSJ 67 CONECT C23 4 S2 H231 H232 H233 CONECT S2 4 C23 O5 O6 N4 CONECT O5 1 S2 CONECT O6 1 S2 CONECT N4 3 S2 C22 H4 CONECT C22 4 N4 C11 H221 H222 CONECT C11 4 C22 N3 H111 H112 CONECT N3 3 C11 C19 C18 CONECT C19 4 N3 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT C18 3 N3 O4 C16 CONECT O4 1 C18 CONECT C16 4 C18 C17 N2 H16 CONECT C17 4 C16 H171 H172 H173 CONECT N2 3 C16 C15 C14 CONECT C15 3 N2 O3 C12 CONECT O3 1 C15 CONECT C12 4 C15 C13 N1 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N2 C13 H141 H142 CONECT N1 3 C12 S1 H1 CONECT S1 4 N1 O2 O1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C6 3 S1 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C4 CONECT C10 3 C9 C1 H10 CONECT C4 3 C9 C5 C3 CONECT C5 3 C6 C4 H5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C10 C2 CL1 CONECT CL1 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H4 1 N4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 END HET GSJ 67 HETNAM GSJ 1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)SU HETNAM 2 GSJ LFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(MET HETNAM 3 GSJ HYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)- FORMUL GSJ C23 H31 Cl1 N4 O6 S2 RESIDUE GSK 55 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C9 3 C4 C10 C8 CONECT C10 3 C1 C9 H10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 S1 CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 END HET GSK 55 HETNAM GSK 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-O HETNAM 2 GSK XO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMID HETNAM 3 GSK E FORMUL GSK C21 H24 Cl1 N3 O5 S1 RESIDUE GSL 121 CONECT C17 4 C16 H171 H172 H173 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31A H32A CONECT C2 4 C3 O C1 H2 CONECT O 2 C2 HO CONECT C1 4 C2 C N H1 CONECT C 4 C1 O1 H1A H2A CONECT O1 2 C C29 CONECT C29 4 O1 O3 C30 H29 CONECT O3 2 C29 C28 CONECT C28 4 O3 C34 C33 H28 CONECT C34 3 C28 O7 O6 CONECT O7 2 C34 HO7 CONECT O6 1 C34 CONECT C33 4 C28 O5 C32 H33 CONECT O5 2 C33 HO5 CONECT C32 4 C33 O4 C30 H32 CONECT O4 2 C32 HO4 CONECT C30 4 C29 C32 O31 H30 CONECT O31 2 C30 H31 CONECT N 3 C1 C18 HN CONECT C18 3 N O2 C19 CONECT O2 1 C18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C38 H271 H272 CONECT C38 4 C27 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 H351 H352 H353 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H2 1 C2 CONECT HO 1 O CONECT H1 1 C1 CONECT H1A 1 C CONECT H2A 1 C CONECT H29 1 C29 CONECT H28 1 C28 CONECT HO7 1 O7 CONECT H33 1 C33 CONECT HO5 1 O5 CONECT H32 1 C32 CONECT HO4 1 O4 CONECT H30 1 C30 CONECT H31 1 O31 CONECT HN 1 N CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET GSL 121 HETSYN GSL (2S,3R)-N-MYRISTOYL-1-O-(ALPHA-D-GALACTURONOSYL)-2-N-OC HETSYN 2 GSL TADECANE-3-OL HETNAM GSL (2S,3R)-3-HYDROXY-2-(TETRADECANOYLAMINO)OCTADECYL ALPHA HETNAM 2 GSL -D-GALACTOPYRANOSIDURONIC ACID FORMUL GSL C38 H73 N1 O9 RESIDUE GSM 40 CONECT O32 2 C3 H32 CONECT C3 3 O32 O31 CA3 CONECT O31 1 C3 CONECT CA3 4 C3 N3 HA31 HA32 CONECT N3 3 CA3 C2 HN3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C4 CONECT C4 4 SG2 H41 H42 H43 CONECT N2 3 CA2 CD1 HN2 CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CD1 CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 CB1 N1 C1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT H32 1 O32 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN3 1 N3 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN2 1 N2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 O11 END HET GSM 40 HETSYN GSM S-METHYL-GLUTATHIONE HETNAM GSM L-GAMMA-GLUTAMYL-S-METHYLCYSTEINYLGLYCINE FORMUL GSM C11 H19 N3 O6 S1 RESIDUE GSN 36 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CAG HB1 HB2 CONECT CAG 4 CB CAH HAG1 HAG2 CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HAJ CONECT CAK 4 NAJ CAL CAO HAK CONECT CAL 4 CAK SAM HAL1 HAL2 CONECT SAM 2 CAL NAN CONECT NAN 2 SAM OAV CONECT OAV 1 NAN CONECT CAO 3 CAK OAP NAQ CONECT OAP 1 CAO CONECT NAQ 3 CAO CAR HAQ CONECT CAR 4 NAQ CAS HAR1 HAR2 CONECT CAS 3 CAR OAU OAT CONECT OAU 1 CAS CONECT OAT 1 CAS CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAJ 1 NAJ CONECT HAK 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAQ 1 NAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR END HET GSN 36 HETSYN GSN S-NITROSOGLUTATHIONE, S-NITROSO GAMMA-GLUTAMYLCYSTEINYL HETSYN 2 GSN GLYCINE HETNAM GSN 2-AMINO-5-[1-(CARBOXYLATOMETHYLCARBAMOYL)-2-NITROSOSULF HETNAM 2 GSN ANYL-ETHYL]AMINO-5-OXO-PENTANOATE FORMUL GSN C10 H14 N4 O7 S1 2- RESIDUE GSO 54 CONECT C 3 OT1 OT2 CA CONECT OT1 2 C HT1 CONECT OT2 1 C CONECT N 3 CA HN1 HN2 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 H2 CONECT CA2 4 CB2 N2 C2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT OF2 2 C22 HF2 CONECT CD2 4 SG2 C22 HD21 HD22 CONECT CG2 3 CL1 CL2 HG2 CONECT CL1 3 CG2 CM1 HL1 CONECT CL2 3 CG2 CM2 HL2 CONECT CM1 3 CL1 CZ C22 CONECT CM2 3 CL2 CZ HM2 CONECT CZ 3 CM1 CM2 HZ CONECT C22 4 OF2 CD2 CM1 H22 CONECT HT1 1 OT1 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT H3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 CONECT HF2 1 OF2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HG2 1 CG2 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HM2 1 CM2 CONECT HZ 1 CZ CONECT H22 1 C22 END HET GSO 54 HETNAM GSO L-GAMMA-GLUTAMYL-S-[(2S)-2-HYDROXY-2-PHENYLETHYL]-L-CYS HETNAM 2 GSO TEINYLGLYCINE FORMUL GSO C18 H25 N3 O7 S1 RESIDUE GSP 48 CONECT PG 4 O3B S1G O2G O3G CONECT O3B 2 PG PB CONECT S1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GSP 48 HETNAM GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE FORMUL GSP C10 H16 N5 O13 P3 S1 RESIDUE GSQ 53 CONECT CL 1 C13 CONECT C13 3 CL C14 C10 CONECT C14 3 C13 C11 H14 CONECT C11 3 C14 C6 H11 CONECT C6 3 C11 N1 C5 CONECT N1 3 C6 C1 H1 CONECT C5 3 C6 C10 C2 CONECT C10 3 C13 C5 H10 CONECT C2 3 C5 C1 H2 CONECT C1 3 N1 C2 S4 CONECT S4 4 C1 O8 O9 N7 CONECT O8 1 S4 CONECT O9 1 S4 CONECT N7 3 S4 C12 H7 CONECT C12 4 N7 C15 C16 H12 CONECT C15 3 C12 O19 N18 CONECT O19 1 C15 CONECT C16 4 C12 C20 H161 H162 CONECT C20 4 C16 N18 H201 H202 CONECT N18 3 C15 C20 C21 CONECT C21 4 N18 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 3 C21 O25 N24 CONECT O25 1 C22 CONECT N24 3 C22 C26 C27 CONECT C26 4 N24 C28 H261 H262 CONECT C28 4 C26 O30 H281 H282 CONECT O30 2 C28 C29 CONECT C29 4 O30 C27 H291 H292 CONECT C27 4 N24 C29 H271 H272 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET GSQ 53 HETNAM GSQ 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-5- HETNAM 2 GSQ CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-SULF HETNAM 3 GSQ ONAMIDE FORMUL GSQ C19 H23 Cl1 N4 O5 S1 RESIDUE GSR 54 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CA H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N2 CB CJ HA CONECT CB 4 CA OB HB1 HB2 CONECT OB 2 CB HB CONECT CJ 3 CA CO CO' CONECT CO 3 CJ CM HO CONECT CO' 3 CJ CM' HO' CONECT CM 3 CO CP HM CONECT CM' 3 CO' CP HM' CONECT CP 3 CM CM' HP CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB 1 OB CONECT HO 1 CO CONECT HO' 1 CO' CONECT HM 1 CM CONECT HM' 1 CM' CONECT HP 1 CP END HET GSR 54 HETNAM GSR 2'-DEOXY-N2-(R)STYRENE OXIDE GUANOSINE MONOPHOSPHATE FORMUL GSR C18 H22 N5 O8 P1 RESIDUE GSS 54 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CA H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N2 CB CJ HA CONECT CB 4 CA OB HB1 HB2 CONECT OB 2 CB HB CONECT CJ 3 CA CO CO' CONECT CO 3 CJ CM HO CONECT CO' 3 CJ CM' HO' CONECT CM 3 CO CP HM CONECT CM' 3 CO' CP HM' CONECT CP 3 CM CM' HP CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB 1 OB CONECT HO 1 CO CONECT HO' 1 CO' CONECT HM 1 CM CONECT HM' 1 CM' CONECT HP 1 CP END HET GSS 54 HETNAM GSS 2'-DEOXY-N2-(S)STYRENE OXIDE GUANOSINE MONOPHOSPHATE FORMUL GSS C18 H22 N5 O8 P1 RESIDUE GST 39 CONECT PA 4 O1A O2A O3A O1B CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA H3A CONECT O1B 2 PA PB CONECT PB 4 O1B O2B O3B S1 CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT S1 2 PB C1 CONECT C1 4 S1 C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C10 C4 CONECT C10 4 C3 H101 H102 H103 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C9 C8 CONECT C9 4 C7 H91 H92 H93 CONECT C8 4 C7 H81 H82 H83 CONECT H1A 1 O1A CONECT H3A 1 O3A CONECT H3B 1 O3B CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET GST 39 HETSYN GST S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGEN THIODI HETSYN 2 GST PHOSPHATE HETNAM GST GERANYL S-THIOLODIPHOSPHATE FORMUL GST C10 H20 O6 P2 S1 RESIDUE GSU 53 CONECT C2 3 N3 N1 HC2 CONECT S 4 N10 O1S O2S O5' CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA O N10 CONECT O 1 C CONECT N10 3 S C H10 CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HC2 1 C2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 OE1 CONECT H10 1 N10 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET GSU 53 HETNAM GSU O5'-(L-GLUTAMYL-SULFAMOYL)-ADENOSINE FORMUL GSU C15 H21 N7 O9 S1 RESIDUE GSW 37 CONECT O12 1 C1 CONECT C1 3 O12 O11 CA1 CONECT O11 2 C1 H11 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 H1N1 H1N2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 H2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HS1 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT H11 1 O11 CONECT HA1 1 CA1 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 O31 CONECT HS1 1 SG2 END HET GSW 37 HETSYN GSW GLUTATHIONE HETNAM GSW D-GAMMA-GLUTAMYL-L-CYSTEINYLGLYCINE FORMUL GSW C10 H17 N3 O6 S1 RESIDUE GSX 53 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 S6 CONECT C9 3 C4 C8 S3 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 S1 S3 CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S3 2 C9 C6 CONECT S6 2 C1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 END HET GSX 53 HETNAM GSX 5'-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-O HETNAM 2 GSX XOETHYL]-2-OXOPYRROLIDIN-3-YL}-2,2'-BITHIOPHENE-5-SULFO HETNAM 3 GSX NAMIDE FORMUL GSX C19 H22 Cl1 N3 O5 S3 RESIDUE GSZ 55 CONECT CAZ 4 CAN HAZ1 HAZ2 HAZ3 CONECT CAN 4 CAZ CBA CAL HAN CONECT CBA 4 CAN HBA1 HBA2 HBA3 CONECT CAL 3 CAN OAM NAK CONECT OAM 1 CAL CONECT NAK 3 CAL CAC HAK CONECT CAC 4 NAK CAB CAD HAC CONECT CAB 4 CAC OAG CAA HAB CONECT OAG 2 CAB HAG CONECT CAA 4 CAB OAH CAF HAA CONECT OAH 2 CAA HAH CONECT CAF 4 CAA CAI NAE HAF CONECT CAI 4 CAF OAJ HAI1 HAI2 CONECT OAJ 2 CAI HAJ CONECT NAE 3 CAF CAQ CAD CONECT CAQ 3 NAE CAP HAQ CONECT CAD 3 CAC NAE NAO CONECT NAO 3 CAD CAP HAO CONECT CAP 3 CAQ NAO CAR CONECT CAR 4 CAP CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 3 CAS CAU CAY CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAT CAX HAY CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAN 1 CAN CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAK 1 NAK CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAA 1 CAA CONECT HAH 1 OAH CONECT HAF 1 CAF CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ 1 OAJ CONECT HAQ 1 CAQ CONECT HAO 1 NAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU 1 CAU CONECT HAY 1 CAY CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET GSZ 55 HETNAM GSZ N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-P HETNAM 2 GSZ HENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDIN HETNAM 3 GSZ -8-YL]-2-METHYLPROPANAMIDE FORMUL GSZ C20 H28 N3 O4 1+ RESIDUE GT9 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET GT9 41 HETNAM GT9 S-NONYL-CYSTEINE FORMUL GT9 C12 H25 N1 O2 S1 RESIDUE GTA 81 CONECT N2 3 C2 HN21 HN22 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 C7 C8 CONECT C7 4 N7 H71 H72 H73 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 C1A CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N2 N3 N1 CONECT N1 3 C6 C2 HN1 CONECT O3A 2 C3A HO3A CONECT C1A 4 N9 C2A O4A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 O3A C2A C4A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A O15 H5A1 H5A2 CONECT O4A 2 C1A C4A CONECT O2A 2 C2A HO2A CONECT P1 4 O11 O12 O13 O15 CONECT O11 1 P1 CONECT O12 2 P1 H122 CONECT O13 2 P1 P2 CONECT O15 2 C5A P1 CONECT P2 4 O13 O22 O21 O23 CONECT O22 2 P2 H222 CONECT O21 1 P2 CONECT O23 2 P2 P3 CONECT P3 4 O23 O32 O31 O33 CONECT O32 2 P3 H322 CONECT O31 1 P3 CONECT O33 2 P3 C5B CONECT C5B 4 O33 C4B H5B1 H5B2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C1B 4 O4B C2B N9C H1B CONECT N9C 3 C1B C8C C4C CONECT C8C 3 N9C N7C H8C CONECT N7C 2 C8C C5C CONECT C5C 3 N7C C6C C4C CONECT C6C 3 C5C N6C N1C CONECT N6C 3 C6C HN61 HN62 CONECT N1C 2 C6C C2C CONECT C2C 3 N1C N3C H2C CONECT N3C 2 C2C C4C CONECT C4C 3 N9C C5C N3C CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HO3A 1 O3A CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO2A 1 O2A CONECT H122 1 O12 CONECT H222 1 O22 CONECT H322 1 O32 CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H1B 1 C1B CONECT H8C 1 C8C CONECT HN61 1 N6C CONECT HN62 1 N6C CONECT H2C 1 C2C END HET GTA 81 HETSYN GTA 7-METHYL-GPPPA HETNAM GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE FORMUL GTA C21 H30 N10 O17 P3 1+ RESIDUE GTB 52 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C' 4 SG2 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N41 C5' CONECT N41 3 C4' O41 O42 CONECT O41 1 N41 CONECT O42 1 N41 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO1 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GTB 52 HETNAM GTB S-(P-NITROBENZYL)GLUTATHIONE FORMUL GTB C17 H22 N4 O8 S1 RESIDUE GTD 55 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C1' 4 SG2 C2' C6' H1' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' O21 O22 CONECT O21 1 N2' CONECT O22 1 N2' CONECT C3' 3 C2' C4' H3' CONECT C4' 4 C3' N4' C5' H4' CONECT N4' 3 C4' O41 O42 CONECT O41 1 N4' CONECT O42 1 N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' N6' CONECT N6' 3 C6' O61 O62 CONECT O61 1 N6' CONECT O62 1 N6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO1 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' END HET GTD 55 HETSYN GTD (S)-2-AMINO-5-((R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(2,4, HETSYN 2 GTD 6-TRINITROCYCLOHEXA-2,5-DIENYLTHIO)PROPAN-2-YLAMINO)-5- HETSYN 3 GTD OXOPENTANOIC ACID HETNAM GTD 1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE FORMUL GTD C16 H20 N6 O12 S1 RESIDUE GTE 2 CONECT O4 1 HO4 CONECT HO4 1 O4 END HET GTE 2 HETNAM GTE GLUCOSE 4-O4 GROUP FORMUL GTE H1 O1 RESIDUE GTG 82 CONECT PA 4 O1A O2A O3A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT N9A 3 C8A C4A C1D CONECT C8A 3 N9A N7A H8 CONECT N7A 3 C8A C7X C5A CONECT C7X 4 N7A HC71 HC72 HC73 CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 1 C6A CONECT N1A 3 C6A C2A HN1 CONECT C2A 3 N1A N2A N3A CONECT N2A 3 C2A HN21 HN22 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3' CONECT O3D 2 C3D HO3' CONECT C2D 4 C3D O2D C1D H2' CONECT O2D 2 C2D HO2' CONECT C1D 4 N9A O4D C2D H1' CONECT PG 4 O3B O1G O2G O5E CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O5E 2 PG C5E CONECT C5E 4 O5E C4E H5B1 H5B2 CONECT C4E 4 C5E O4E C3E H4B CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3B CONECT O3E 2 C3E H3BO CONECT C2E 4 C3E O2E C1E H2B CONECT O2E 2 C2E H2BO CONECT C1E 4 O4E C2E N9B H1B CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B O6B N1B CONECT O6B 1 C6B CONECT N1B 3 C6B C2B H1BN CONECT C2B 3 N1B N2B N3B CONECT N2B 3 C2B H2B1 H2B2 CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H8 1 C8A CONECT HC71 1 C7X CONECT HC72 1 C7X CONECT HC73 1 C7X CONECT HN1 1 N1A CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4' 1 C4D CONECT H3' 1 C3D CONECT HO3' 1 O3D CONECT H2' 1 C2D CONECT HO2' 1 O2D CONECT H1' 1 C1D CONECT HOG2 1 O2G CONECT H5B1 1 C5E CONECT H5B2 1 C5E CONECT H4B 1 C4E CONECT H3B 1 C3E CONECT H3BO 1 O3E CONECT H2B 1 C2E CONECT H2BO 1 O2E CONECT H1B 1 C1E CONECT H8B 1 C8B CONECT H1BN 1 N1B CONECT H2B1 1 N2B CONECT H2B2 1 N2B END HET GTG 82 HETSYN GTG MRNA CAP ANALOG N7-METHYL GPPPG HETNAM GTG 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE FORMUL GTG C21 H30 N10 O18 P3 1+ RESIDUE GTH 65 CONECT N 3 C9 C13 HN CONECT N1 3 CA HN11 HN12 CONECT CA 4 N1 C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG O8 HB CONECT CG 4 CB HG1 HG2 HG3 CONECT C1 4 O1 C5 C6 H1 CONECT O1 2 C1 C2 CONECT C2 4 O1 O2 C3 H2 CONECT O2 2 C2 C10 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C1 C4 O5 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O7 C11 C12 H7 CONECT O7 2 C7 C8 CONECT C8 4 O7 O8 C9 H8 CONECT O8 2 CB C8 CONECT C9 4 N C8 C10 H9 CONECT C10 4 O2 C9 C11 H10 CONECT C11 4 C7 C10 O9 H11 CONECT O9 2 C11 HO9 CONECT C12 4 C7 O10 H121 H122 CONECT O10 2 C12 HOA CONECT C13 3 N O11 C14 CONECT O11 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT HN 1 N CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO9 1 O9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HOA 1 O10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET GTH 65 HETSYN GTH GLYCOSYLATED THREONINE HETNAM GTH 3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOXY-2-ACETAMIDO-GLUCO HETNAM 2 GTH PYRANOSIDE] FORMUL GTH C18 H32 N2 O13 RESIDUE GTL 25 CONECT C1 3 N1 C2 N5 CONECT N1 2 C1 O7 CONECT C2 4 C1 O2 C3 H2 CONECT N5 3 C1 C5 H5 CONECT O7 2 N1 H7 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HD CONECT C5 4 N5 C4 C6 HB CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT H2 1 C2 CONECT H5 1 N5 CONECT H7 1 O7 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 CONECT HB 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET GTL 25 HETSYN GTL D-GALACTOHYDROXIMO-1,5-LACTAM HETNAM GTL (2E,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-P HETNAM 2 GTL IPERIDINONE FORMUL GTL C6 H12 N2 O5 RESIDUE GTM 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT O1 2 C1 C7 CONECT O2 2 C2 HB CONECT O3 2 C3 HA CONECT S4 2 C4 HS4 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT HB 1 O2 CONECT HA 1 O3 CONECT HS4 1 S4 CONECT H6 1 O6 END HET GTM 27 HETNAM GTM O1-METHYL-4-DEOXY-4-THIO-BETA-D-GLUCOSE FORMUL GTM C7 H14 O5 S1 RESIDUE GTN 49 CONECT PG 4 N3B O1G O2G O3G CONECT N3B 3 PG PB H3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'1 CONECT O3' 2 C3' H3'2 CONECT C2' 4 C3' O2' C1' H2'1 CONECT O2' 2 C2' H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H3B 1 N3B CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET GTN 49 HETNAM GTN PHOSPHOAMINOPHOSPHONIC ACID GUANYLATE ESTER FORMUL GTN C10 H17 N6 O13 P3 RESIDUE GTO 50 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT C3B 4 PG PB H3B1 H3B2 CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GTO 50 HETNAM GTO PHOSPHOMETHYLPHOSPHONIC ACID-GUANYLATE ESTER FORMUL GTO C11 H18 N5 O13 P3 RESIDUE GTP 48 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GTP 48 HETNAM GTP GUANOSINE-5'-TRIPHOSPHATE FORMUL GTP C10 H16 N5 O14 P3 RESIDUE GTR 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O61 1 C6 CONECT O62 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O62 END HET GTR 23 HETNAM GTR GALACTURONIC ACID FORMUL GTR C6 H10 O7 RESIDUE GTS 40 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 4 CB2 O1S O2S O3S CONECT O1S 1 SG2 CONECT O2S 1 SG2 CONECT O3S 2 SG2 HOS3 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 HO3 CONECT O32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HOS3 1 O3S CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O31 END HET GTS 40 HETNAM GTS GLUTATHIONE SULFONIC ACID FORMUL GTS C10 H17 N3 O9 S1 RESIDUE GTT 38 CONECT N1 4 CA1 HN11 HN12 HN13 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HSG CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HSG 1 SG2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 END HET GTT 38 HETNAM GTT GLUTATHIONE FORMUL GTT C10 H18 N3 O6 S1 1+ RESIDUE GTX 56 CONECT N1 4 CA1 HN11 HN12 HN13 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1S CONECT C1S 4 SG2 C2S HS11 HS12 CONECT C2S 4 C1S C3S HS21 HS22 CONECT C3S 4 C2S C4S HS31 HS32 CONECT C4S 4 C3S C5S HS41 HS42 CONECT C5S 4 C4S C6S HS51 HS52 CONECT C6S 4 C5S HS61 HS62 HS63 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HS11 1 C1S CONECT HS12 1 C1S CONECT HS21 1 C2S CONECT HS22 1 C2S CONECT HS31 1 C3S CONECT HS32 1 C3S CONECT HS41 1 C4S CONECT HS42 1 C4S CONECT HS51 1 C5S CONECT HS52 1 C5S CONECT HS61 1 C6S CONECT HS62 1 C6S CONECT HS63 1 C6S CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 END HET GTX 56 HETNAM GTX S-HEXYLGLUTATHIONE FORMUL GTX C16 H30 N3 O6 S1 1+ RESIDUE GTY 61 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1S CONECT C1S 4 SG2 C2S H1S1 H1S2 CONECT C2S 4 C1S C3S H2S1 H2S2 CONECT C3S 4 C2S C4S H3S1 H3S2 CONECT C4S 4 C3S C5S H4S1 H4S2 CONECT C5S 4 C4S C6S H5S1 H5S2 CONECT C6S 4 C5S C7S H6S1 H6S2 CONECT C7S 4 C6S C8S H7S1 H7S2 CONECT C8S 4 C7S H8S1 H8S2 H8S3 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1S1 1 C1S CONECT H1S2 1 C1S CONECT H2S1 1 C2S CONECT H2S2 1 C2S CONECT H3S1 1 C3S CONECT H3S2 1 C3S CONECT H4S1 1 C4S CONECT H4S2 1 C4S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H6S1 1 C6S CONECT H6S2 1 C6S CONECT H7S1 1 C7S CONECT H7S2 1 C7S CONECT H8S1 1 C8S CONECT H8S2 1 C8S CONECT H8S3 1 C8S CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 O31 END HET GTY 61 HETSYN GTY S-OCTYLGLUTATHIONE HETNAM GTY L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE FORMUL GTY C18 H33 N3 O6 S1 RESIDUE GTZ 24 CONECT C1 3 C2 N1 N5 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N1 2 C1 NB CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT N5 3 C1 C5 NA CONECT O6 2 C6 HO6 CONECT NA 2 N5 NB CONECT NB 2 N1 NA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GTZ 24 HETNAM GTZ (5R, 6S, 7S, 8S)-5-HYDROXYMETHYL-6,7,8-TRIHYDROXY-TETRA HETNAM 2 GTZ ZOLO[1,5-A]PIPERIDINE FORMUL GTZ C6 H10 N4 O4 RESIDUE GU0 33 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 S2 CONECT S2 4 O2 O23 O24 O22 CONECT O23 1 S2 CONECT O24 1 S2 CONECT O22 1 S2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 S3 CONECT S3 4 O3 O26 O27 O25 CONECT O26 1 S3 CONECT O27 1 S3 CONECT O25 1 S3 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 S6 CONECT S6 4 O6 O29 O30 O28 CONECT O29 1 S6 CONECT O30 1 S6 CONECT O28 1 S6 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU0 33 HETNAM GU0 2,3,6-TRI-O-SULFONATO-ALPHA-L-GALACTOPYRANOSE FORMUL GU0 C6 H9 O15 S3 3- RESIDUE GU1 29 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 3 C5 O38 O37 CONECT O38 2 C6 H38 CONECT O37 1 C6 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H5 1 C5 CONECT H38 1 O38 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU1 29 HETNAM GU1 2,3-DI-O-METHYL-BETA-D-GLUCOPYRANURONIC ACID FORMUL GU1 C8 H14 O7 RESIDUE GU2 29 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 3 C5 O49 O48 CONECT O49 1 C6 CONECT O48 2 C6 H48 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H5 1 C5 CONECT H48 1 O48 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU2 29 HETNAM GU2 2,3-DI-O-METHYL-ALPHA-L-IDOPYRANURONIC ACID FORMUL GU2 C8 H14 O7 RESIDUE GU3 36 CONECT O50 1 S6 CONECT S6 4 O50 O51 O52 O6 CONECT O51 1 S6 CONECT O52 1 S6 CONECT O6 2 S6 C6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 C8 CONECT C8 4 O1 H81 H82 H83 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 S2 CONECT S2 4 O2 O54 O55 O53 CONECT O54 1 S2 CONECT O55 1 S2 CONECT O53 1 S2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C7 CONECT C7 4 O3 H71 H72 H73 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU3 36 HETNAM GU3 METHYL 3-O-METHYL-2,6-DI-O-SULFONATO-ALPHA-D-GLUCOPYRAN HETNAM 2 GU3 OSIDE FORMUL GU3 C8 H14 O12 S2 2- RESIDUE GU4 36 CONECT O1 2 C1 HO1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 S6 CONECT S6 4 O6 O22 O23 O21 CONECT O22 1 S6 CONECT O23 1 S6 CONECT O21 1 S6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 S4 CONECT S4 4 O4 O25 O26 O24 CONECT O25 1 S4 CONECT O26 1 S4 CONECT O24 1 S4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 S3 CONECT S3 4 O3 O28 O29 O27 CONECT O28 1 S3 CONECT O29 1 S3 CONECT O27 1 S3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 S2 CONECT S2 4 O2 O11 O12 O10 CONECT O11 1 S2 CONECT O12 1 S2 CONECT O10 1 S2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET GU4 36 HETNAM GU4 2,3,4,6-TETRA-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE FORMUL GU4 C6 H8 O18 S4 4- RESIDUE GU5 33 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 S6 CONECT S6 4 O6 O32 O33 O31 CONECT O32 1 S6 CONECT O33 1 S6 CONECT O31 1 S6 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU5 33 HETNAM GU5 2,3-DI-O-METHYL-6-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE FORMUL GU5 C8 H15 O9 S1 1- RESIDUE GU6 33 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 S2 CONECT S2 4 O2 O14 O15 O13 CONECT O14 1 S2 CONECT O15 1 S2 CONECT O13 1 S2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 S3 CONECT S3 4 O3 O17 O18 O16 CONECT O17 1 S3 CONECT O18 1 S3 CONECT O16 1 S3 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 S6 CONECT S6 4 O6 O20 O21 O19 CONECT O20 1 S6 CONECT O21 1 S6 CONECT O19 1 S6 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU6 33 HETNAM GU6 2,3,6-TRI-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE FORMUL GU6 C6 H9 O15 S3 3- RESIDUE GU7 35 CONECT N9 2 C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 3 C8 C5 C10 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 C16 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C16 4 C13 O17 H161 H162 CONECT O17 2 C16 H17 CONECT HC8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 O17 END HET GU7 35 HETNAM GU7 2-AMINO-7-[2-(2-HYDROXY-1-HYDROXYMETHYL-ETHYLAMINO)-ETH HETNAM 2 GU7 YL]-1,7-DIHYDRO-PURIN-6-ONE FORMUL GU7 C10 H16 N6 O3 RESIDUE GU8 33 CONECT C9 4 O6 H91 H92 H93 CONECT O6 2 C9 C6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU8 33 HETNAM GU8 2,3,6-TRI-O-METHYL-BETA-D-GLUCOPYRANOSE FORMUL GU8 C9 H18 O6 RESIDUE GU9 33 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 C9 CONECT C9 4 O6 H91 H92 H93 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO4 1 O4 END HET GU9 33 HETNAM GU9 2,3,6-TRI-O-METHYL-ALPHA-D-GLUCOPYRANOSE FORMUL GU9 C9 H18 O6 RESIDUE GUA 17 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET GUA 17 HETNAM GUA GLUTARIC ACID FORMUL GUA C5 H8 O4 RESIDUE GUD 60 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET GUD 60 HETNAM GUD GLUCOSE-URIDINE-C1,5'-DIPHOSPHATE FORMUL GUD C15 H24 N2 O17 P2 RESIDUE GUL 23 CONECT C5 4 F1 C4 C6 O CONECT C2 4 O2 C3 C1 H2 CONECT F1 1 C5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O 2 C5 C1 CONECT C1 4 C2 O F2 H1 CONECT F2 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 END HET GUL 23 HETNAM GUL 5-FLUORO-BETA-L-GULOSYL FLUORIDE FORMUL GUL C6 H10 F2 O5 RESIDUE GUM 75 CONECT O1 2 C6 C9 CONECT C2 3 C3 C1 H2 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 H5 CONECT C6 3 O1 C5 C1 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C1 C10 CONECT C1 3 C2 C6 C8 CONECT C9 3 O1 O2 C7 CONECT C10 4 C8 H101 H102 H103 CONECT O3 2 C4 C11 CONECT C11 4 O3 C12 O4 H11 CONECT C12 4 C11 C13 N1 H12 CONECT C13 4 C12 C14 O8 H13 CONECT C14 4 C13 C15 O7 H14 CONECT C15 4 C14 O4 C16 H15 CONECT O4 2 C11 C15 CONECT N1 3 C12 C17 HN1 CONECT C16 4 C15 O5 H161 H162 CONECT O5 2 C16 HO5 CONECT C17 3 N1 O6 C18 CONECT O6 1 C17 CONECT C18 4 C17 H181 H182 H183 CONECT O7 2 C14 C19 CONECT O8 2 C13 HO8 CONECT C19 4 O7 C20 O9 H19 CONECT C20 4 C19 C21 N2 H20 CONECT C21 4 C20 C22 O13 H21 CONECT C22 4 C21 C23 O10 H22 CONECT C23 4 C22 O9 C24 H23 CONECT O9 2 C19 C23 CONECT N2 3 C20 C25 HN2 CONECT O10 2 C22 HOA CONECT C24 4 C23 O11 H241 H242 CONECT O11 2 C24 HOB CONECT C25 3 N2 O12 C26 CONECT O12 1 C25 CONECT C26 4 C25 H261 H262 H263 CONECT O13 2 C21 HOD CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO5 1 O5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO8 1 O8 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN2 1 N2 CONECT HOA 1 O10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HOB 1 O11 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HOD 1 O13 END HET GUM 75 HETSYN GUM 4-METHYLUMBELLIFERYL CHITOBIOSE HETNAM GUM 4-METHYL-UMBELLIFERYL-N-ACETYL-CHITOBIOSE FORMUL GUM C26 H34 N2 O13 RESIDUE GUN 16 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GUN 16 HETNAM GUN GUANINE FORMUL GUN C5 H5 N5 O1 RESIDUE GUP 24 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET GUP 24 HETNAM GUP BETA-L-GULOPYRANOSIDE FORMUL GUP C6 H12 O6 RESIDUE GUR 16 CONECT C1 3 O1 N1 N2 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 N1' H2 CONECT C3 4 C2 N2 N2' H3 CONECT N2 3 C1 C3 HN2 CONECT N1' 3 C2 C1' HN1' CONECT C1' 3 N1' O1' N2' CONECT O1' 1 C1' CONECT N2' 3 C3 C1' HN2' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT HN1' 1 N1' CONECT HN2' 1 N2' END HET GUR 16 HETNAM GUR GLYCOLURIL FORMUL GUR C4 H6 N4 O2 RESIDUE GVA 24 CONECT OB 1 C CONECT C 3 OB OA CA CONECT OA 2 C HOA CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 2 CZ HNH1 CONECT HOA 1 OA CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HNH1 1 NH1 END HET GVA 24 HETSYN GVA 5-GUANIDINOVALERIC ACID HETNAM GVA 5-{[AMINO(IMINO)METHYL]AMINO}PENTANOIC ACID FORMUL GVA C6 H13 N3 O2 RESIDUE GVC 24 CONECT O5 1 C1 CONECT C1 3 O5 C35 OXT CONECT C35 3 C1 N10 N9 CONECT N10 2 C35 N8 CONECT N9 2 C35 C34 CONECT C34 3 N9 C36 N8 CONECT C36 4 C34 H361 H362 H363 CONECT N8 3 N10 C34 C30 CONECT C30 3 N8 C31 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 CL5 CONECT C33 3 C32 C28 H33 CONECT CL5 1 C32 CONECT C29 3 C30 C28 H29 CONECT C28 3 C33 C29 CL1 CONECT CL1 1 C28 CONECT OXT 2 C1 HOT CONECT HOT 1 OXT CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H33 1 C33 END HET GVC 24 HETNAM GVC 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CAR HETNAM 2 GVC BOXYLIC ACID FORMUL GVC C10 H7 Cl2 N3 O2 RESIDUE GVD 48 CONECT CAL 4 CAM CBB HAL1 HAL2 CONECT CAM 4 CAL CBB HAM1 HAM2 CONECT CBB 4 CAL CAM CAX HBB CONECT CAX 3 CBB CAK NAS CONECT CAK 3 CAX CAV HAK CONECT NAS 3 CAX NAN HAS CONECT NAN 2 NAS CAV CONECT CAV 3 CAK NAN NAR CONECT NAR 3 CAV C6 HAR CONECT C6 3 NAR N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 CAJ C4 CONECT CAJ 3 C5 CAD HAJ CONECT CAD 3 CAJ CAC HAD CONECT CAC 3 CAD CAI HAC CONECT CAI 3 CAC C4 HAI CONECT C4 3 C5 CAI N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NAQ CONECT NAQ 2 C2 CAU CONECT CAU 3 NAQ CAG CAH CONECT CAG 3 CAU CAE HAG CONECT CAE 3 CAG CAT HAE CONECT CAB 2 NAA CA0 CONECT NAA 1 CAB CONECT CAF 3 CAH CAT HAF CONECT CAH 3 CAU CAF HAH CONECT CA0 4 CAB CAT HA01 HA02 CONECT CAT 4 CAE CAF CA0 HAT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBB 1 CBB CONECT HAK 1 CAK CONECT HAS 1 NAS CONECT HAR 1 NAR CONECT HAJ 1 CAJ CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAT 1 CAT CONECT HA01 1 CA0 CONECT HA02 1 CA0 CONECT HAF 1 CAF END HET GVD 48 HETNAM GVD [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN HETNAM 2 GVD -2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE FORMUL GVD C22 H19 N7 RESIDUE GVE 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD CH3 CONECT OE2 1 CD CONECT CH3 4 OE1 HH31 HH32 HH33 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET GVE 19 HETNAM GVE METHYL 4-AMINOBUTANOATE FORMUL GVE C5 H11 N1 O2 RESIDUE GVF 36 CONECT OAE 2 PAH HAE CONECT PAH 4 OAE OAG OAI OAM CONECT OAG 2 PAH HAG CONECT OAI 1 PAH CONECT OAM 2 PAH CAL CONECT CAL 3 OAM CAP CAK CONECT CAP 3 CAL OAQ CAO CONECT OAQ 2 CAP PAT CONECT PAT 4 OAQ OAS OAY OAU CONECT OAS 2 PAT HAS CONECT OAY 2 PAT HAY CONECT OAU 1 PAT CONECT CAO 3 CAP OAR CAN CONECT OAR 2 CAO PAW CONECT PAW 4 OAR OAV OAZ OAX CONECT OAV 2 PAW HAV CONECT OAZ 2 PAW HAZ CONECT OAX 1 PAW CONECT CAN 3 CAO CAJ HAN CONECT CAJ 3 CAN CAK HAJ CONECT CAK 3 CAL CAJ OAF CONECT OAF 2 CAK PAC CONECT PAC 4 OAF OAB OAA OAD CONECT OAB 2 PAC HAB CONECT OAA 2 PAC HAA CONECT OAD 1 PAC CONECT HAE 1 OAE CONECT HAG 1 OAG CONECT HAS 1 OAS CONECT HAY 1 OAY CONECT HAN 1 CAN CONECT HAV 1 OAV CONECT HAZ 1 OAZ CONECT HAJ 1 CAJ CONECT HAB 1 OAB CONECT HAA 1 OAA END HET GVF 36 HETNAM GVF BENZENE-1,2,3,4-TETRAYL TETRAKIS[DIHYDROGEN (PHOSPHATE) HETNAM 2 GVF ] FORMUL GVF C6 H10 O16 P4 RESIDUE GVG 22 CONECT C1 3 C2 C3 N3 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT C3 3 C1 C6 C12 CONECT C6 3 C3 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 H11 CONECT C12 3 C3 N13 H12 CONECT N13 3 C12 N3 H13 CONECT N3 2 C1 N13 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 N13 END HET GVG 22 HETNAM GVG 3-METHYL-4-PHENYL-1H-PYRAZOLE FORMUL GVG C10 H10 N2 RESIDUE GVH 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 N7 CONECT C3 3 C2 C4 C20 CONECT C4 3 C3 C5 H4 CONECT C20 3 C3 C8 H20 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N7 3 C2 C8 H7 CONECT C8 3 C20 N7 H8 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H4 1 C4 CONECT H20 1 C20 CONECT H5 1 C5 CONECT H8 1 C8 END HET GVH 15 HETNAM GVH 1H-PYRROLO[2,3-B]PYRIDINE FORMUL GVH C7 H6 N2 RESIDUE GVI 31 CONECT N1 2 C2 C16 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 N7 C16 CONECT C9 4 C10 N10 H9C1 H9C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N10 3 C9 C1 H10 CONECT C16 3 N1 C5 C13 CONECT C1 4 N10 H1C1 H1C2 H1C3 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 N10 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET GVI 31 HETNAM GVI N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE FORMUL GVI C13 H13 N5 RESIDUE GVJ 38 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 C9 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C12 N16 C23 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 C23 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 C15 C19 N22 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H21 1 C21 END HET GVJ 38 HETNAM GVJ (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE FORMUL GVJ C18 H15 N5 RESIDUE GVK 48 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 C15 C16 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C14 H11 CONECT C14 4 N11 C15 H141 H142 CONECT C15 4 C8 C14 H151 H152 CONECT C16 3 C8 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 N23 C31 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 C31 CONECT N27 3 C26 C29 H27 CONECT C29 3 N27 N30 H29 CONECT N30 2 C29 C31 CONECT C31 3 C22 C26 N30 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H27 1 N27 CONECT H29 1 C29 END HET GVK 48 HETNAM GVK 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURIN HETNAM 2 GVK E FORMUL GVK C22 H20 Cl1 N5 RESIDUE GVL 39 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA O25 HBC1 HBC2 CONECT O25 2 CB P24 CONECT P24 4 O25 O23 O26 O27 CONECT O23 2 P24 H23 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 H361 H362 CONECT OXT 2 C HOT CONECT HA 1 CA CONECT HOT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H23 1 O23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H361 1 N36 CONECT H362 1 N36 END HET GVL 39 HETNAM GVL O-[(R)-{[(3R)-4-AMINO-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL HETNAM 2 GVL ]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE FORMUL GVL C9 H19 N2 O8 P1 RESIDUE GVM 27 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C5B 4 C5 H5B1 H5B2 H5B3 CONECT C5C 4 C5 H5C1 H5C2 H5C3 CONECT C5 4 C4 C5A C5B C5C CONECT H1B 1 O1B CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C END HET GVM 27 HETNAM GVM (3R)-3-HYDROXY-5,5-DIMETHYLHEXANOIC ACID FORMUL GVM C8 H16 O3 RESIDUE GVN 37 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 C11 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT CL8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 H10 CONECT C11 3 C3 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C21 CONECT C18 3 C17 N19 H18 CONECT N19 3 C18 N20 H19 CONECT N20 2 N19 C21 CONECT C21 3 C17 N20 H21 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H19 1 N19 END HET GVN 37 HETNAM GVN (2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ET HETNAM 2 GVN HANAMINE FORMUL GVN C17 H16 Cl1 N3 RESIDUE GVO 37 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 C11 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT CL8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 H10 CONECT C11 3 C3 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C21 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 N20 CONECT N20 3 N19 C21 H20 CONECT C21 3 C17 N20 H21 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 N20 END HET GVO 37 HETNAM GVO (2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ET HETNAM 2 GVO HANAMINE FORMUL GVO C17 H16 Cl1 N3 RESIDUE GVP 44 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 C13 C14 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C8 C12 H131 H132 CONECT C14 3 C8 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C17 C21 C24 CONECT C21 3 C20 N22 H21 CONECT N22 3 C21 N23 H22 CONECT N23 2 N22 C24 CONECT C24 3 C20 N23 H24 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H22 1 N22 END HET GVP 44 HETNAM GVP 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERID HETNAM 2 GVP INE FORMUL GVP C20 H20 Cl1 N3 RESIDUE GVQ 30 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C14 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 4 C12 C13 C15 H9 CONECT C11 3 C5 C12 H11 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 C13 H14 CONECT C15 4 C9 N1 H151 H152 CONECT N1 3 C15 H1N1 H1N2 CONECT CL1 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1N1 1 N1 CONECT H1N2 1 N1 END HET GVQ 30 HETNAM GVQ (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE FORMUL GVQ C14 H14 Cl1 N1 RESIDUE GVR 50 CONECT O28 1 C27 CONECT C27 3 O28 N29 C26 CONECT N29 3 C27 O30 H29 CONECT O30 2 N29 H30 CONECT C26 4 C27 C25 N1 H26 CONECT C25 4 C26 C15 H251 H252 CONECT C15 3 C25 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C20 H17 CONECT C20 3 C17 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C19 3 C20 C24 C18 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT C18 3 C15 C19 H18 CONECT N1 3 C26 S2 H1 CONECT S2 4 N1 O13 O14 C3 CONECT O13 1 S2 CONECT O14 1 S2 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C8 3 C5 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C7 3 C8 C6 C12 CONECT C6 3 C3 C7 H6 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H29 1 N29 CONECT H26 1 C26 CONECT H30 1 O30 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H1 1 N1 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H11 1 C11 END HET GVR 50 HETNAM GVR (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsul HETNAM 2 GVR fonyl)amino]propanamide FORMUL GVR C23 H20 N2 O4 S1 RESIDUE GW3 39 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N19 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN71 HN72 CONECT C8 3 C1 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C12 3 C9 C13 N16 CONECT C13 3 C2 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 3 C12 C15 C25 CONECT N19 3 C5 HN91 HN92 CONECT C25 4 N16 C27 C34 H25 CONECT C27 4 C25 C30 H271 H272 CONECT C30 4 C27 H301 H302 H303 CONECT C34 4 C25 C37 H341 H342 CONECT C37 4 C34 H371 H372 H373 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN91 1 N19 CONECT HN92 1 N19 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET GW3 39 HETSYN GW3 GW345 HETNAM GW3 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DI HETNAM 2 GW3 AMINE FORMUL GW3 C15 H19 N5 RESIDUE GW5 49 CONECT C21 3 C22 C20 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C20 H25 CONECT C20 3 C21 C25 C3 CONECT C3 3 C20 C2 C4 CONECT C2 4 C3 C1 H21A H22A CONECT C1 4 C2 H11 H12A H13A CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C4 C19 C12 CONECT C19 3 C11 C18 H19 CONECT C18 3 C19 C14 H18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C18 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O2 O1 CONECT O2 2 C17 HO2 CONECT O1 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO2 1 O2 END HET GW5 49 HETSYN GW5 GW5638, DPC 974 HETNAM GW5 (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC A HETNAM 2 GW5 CID FORMUL GW5 C25 H22 O2 RESIDUE GWB 37 CONECT CA 2 CB O4 CONECT CB 2 CA CC CONECT CC 4 CB CD CE HC CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CC CD HE1 HE2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 O4 C3 CONECT O4 2 CA C4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 F CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT F 1 C8 CONECT C11 4 C5 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT HC 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET GWB 37 HETNAM GWB 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLI HETNAM 2 GWB N-2(1H)-ONE FORMUL GWB C17 H16 F1 N1 O2 RESIDUE GXL 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 HA CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 HB CONECT O2 2 C2 H2 CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HB 1 O1 CONECT H2 1 O2 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H6 1 O6 END HET GXL 24 HETNAM GXL ALPHA-L-GALACTOPYRANOSE FORMUL GXL C6 H12 O6 RESIDUE GYC 37 CONECT N 3 CA1 HN1 HN2 CONECT SG1 2 CB1 HG1 CONECT CB1 4 SG1 CA1 HB11 HB12 CONECT CA1 4 N CB1 C1 HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HG1 1 SG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH END HET GYC 37 HETSYN GYC CHROMOPHORE (CYS-TYR-GLY) HETNAM GYC [(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZ HETNAM 2 GYC YLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL GYC C14 H15 N3 O4 S1 RESIDUE GYP 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT O1 2 C1 C7 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H6 1 O6 END HET GYP 27 HETSYN GYP ALPHA-METHYL-D-GLUCOPYRANOSIDE HETNAM GYP METHYL-ALPHA-D-GLUCOPYRANOSIDE FORMUL GYP C7 H14 O6 RESIDUE GYS 37 CONECT N 3 CA1 HN1 HN2 CONECT OG1 2 CB1 HG1 CONECT CB1 4 OG1 CA1 HB11 HB12 CONECT CA1 4 N CB1 C1 HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 OG1 CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET GYS 37 HETSYN GYS CHROMOPHORE (SER-TYR-GLY) HETNAM GYS [(4Z)-2-(1-AMINO-2-HYDROXYETHYL)-4-(4-HYDROXYBENZYLIDEN HETNAM 2 GYS E)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL GYS C14 H15 N3 O5 RESIDUE GZZ 66 CONECT NH1 2 CZ1 HHN1 CONECT NH2 3 CZ1 HH21 HH22 CONECT CZ1 3 NH1 NH2 NE1 CONECT NE1 3 CZ1 C1 HN1E CONECT C1 4 NE1 C2 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 N9 HC81 HC82 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 NE2 H171 H172 CONECT NE2 3 C17 CZ2 HN2E CONECT CZ2 3 NE2 NH3 NH4 CONECT NH3 3 CZ2 HH31 HH32 CONECT NH4 2 CZ2 HHN4 CONECT HHN1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HN1E 1 NE1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN2E 1 NE2 CONECT HH31 1 NH3 CONECT HH32 1 NH3 CONECT HHN4 1 NH4 END HET GZZ 66 HETSYN GZZ GUAZATINE HETNAM GZZ N-{8-[(8-{[(E)-AMINO(IMINO)METHYL]AMINO}OCTYL)AMINO]OCT HETNAM 2 GZZ YL}GUANIDINE FORMUL GZZ C18 H41 N7 RESIDUE H 1 END HET H 1 HETNAM H ETNAM H HYDROGEN ATOM FORMUL H H1 RESIDUE H12 44 CONECT CA 4 CB CF O4 HA CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CA CE HF1 HF2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 O4 C3 CONECT O4 2 CA C4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT CL 1 C8 CONECT C11 4 C5 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET H12 44 HETNAM H12 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE FORMUL H12 C18 H22 Cl1 N1 O2 RESIDUE H16 44 CONECT CA 4 CB CF S4 HA CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CA CE HF1 HF2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 S4 C3 CONECT S4 2 CA C4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT CL 1 C8 CONECT C11 4 C5 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET H16 44 HETNAM H16 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)- HETNAM 2 H16 ONE FORMUL H16 C18 H22 Cl1 N1 O1 S1 RESIDUE H18 45 CONECT CA 4 CB CF S4 HA CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CA CE HF1 HF2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 S4 C3 CONECT S4 3 CA C4 OS CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT CL 1 C8 CONECT C11 4 C5 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT OS 1 S4 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET H18 45 HETNAM H18 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)- HETNAM 2 H18 ONE FORMUL H18 C18 H22 Cl1 N1 O2 S1 RESIDUE H1D 33 CONECT O 2 C HO CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1A HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5 CONECT C5 4 SD C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 O1 HN1 CONECT O1 2 N1 HO1 CONECT HO 1 O CONECT HA 1 CA CONECT HN1A 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET H1D 33 HETNAM H1D (2S)-2-AMINO-4-[(2R,3S)-2,3-DIHYDROXY-3-N-HYDROXYCARBAM HETNAM 2 H1D OYL-PROPYLMERCAPTO]BUTYRIC ACID FORMUL H1D C8 H16 N2 O6 S1 RESIDUE H1L 35 CONECT O1A 2 C1 H1A CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 C2A O2 H2 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 O8 CONECT O8 2 C8 C9 CONECT C9 3 O8 N9 C14 CONECT N9 2 C9 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 4 C11 F1 F2 F3 CONECT F1 1 C12 CONECT F2 1 C12 CONECT F3 1 C12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C9 C13 CL14 CONECT CL14 1 C14 CONECT H1A 1 O1A CONECT H2 1 C2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 END HET H1L 35 HETSYN H1L HALOXYFOP INHIBITOR HETNAM H1L (2S)-2-(4-{[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]OX HETNAM 2 H1L Y}PHENOXY)PROPANOIC ACID FORMUL H1L C15 H11 Cl1 F3 N1 O4 RESIDUE H1N 69 CONECT CAJ 4 CAL NAI HAJ1 HAJ2 CONECT CAL 4 CAJ CAW HAL1 HAL2 CONECT CAW 4 CAL CAV HAW1 HAW2 CONECT CAV 4 CAW CAK HAV1 HAV2 CONECT CAK 4 CAV NAI HAK1 HAK2 CONECT NAI 3 CAJ CAK CAH CONECT CAH 4 NAI CAG HAH1 HAH2 CONECT CAG 3 CAH CAS CAF CONECT CAS 3 CAG CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CAQ HAE CONECT CAQ 3 CAR CAE NAP CONECT NAP 2 CAQ CAO CONECT CAO 3 NAP CAN CBD CONECT CAN 3 CAO CAM CAD CONECT CAM 3 CAN CAC HAM CONECT CAC 3 CAM CAA HAC CONECT CAA 3 CAC CAB HAA CONECT CAB 3 CAA CAD HAB CONECT CAD 3 CAN CAB HAD CONECT CBD 4 CAO CBC CBJ HC1 CONECT CBC 3 CBD CBB CBH CONECT CBB 3 CBC CBA HBB CONECT CBJ 3 CBD OBK NBI CONECT OBK 1 CBJ CONECT NBI 3 CBJ CBH HBI CONECT CBH 3 CBC NBI CBG CONECT CBG 3 CBH CBF HBG CONECT CBF 3 CBG CBA HBF CONECT CBA 3 CBB CBF NAZ CONECT NAZ 3 CBA SAY HAZ CONECT SAY 4 NAZ OBE OAU CAX CONECT OBE 1 SAY CONECT OAU 1 SAY CONECT CAX 4 SAY CAT HAX1 HAX2 CONECT CAT 4 CAX HAT1 HAT2 HAT3 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HBB 1 CBB CONECT HBI 1 NBI CONECT HBG 1 CBG CONECT HBF 1 CBF CONECT HAZ 1 NAZ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HC1 1 CBD END HET H1N 69 HETSYN H1N HESPERIDIN HETNAM H1N N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL] HETNAM 2 H1N IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMI HETNAM 3 H1N DE FORMUL H1N C29 H32 N4 O3 S1 RESIDUE H1S 50 CONECT C1 4 C2 O3 C4 H1 CONECT C2 4 C1 O5 C6 H2 CONECT O3 2 C1 C7 CONECT C4 4 C1 C8 O9 H4 CONECT O5 2 C2 C10 CONECT C6 4 C2 O11 H61 H62 CONECT C7 4 O3 C12 O13 H7 CONECT C8 4 C4 C10 N14 H8 CONECT O9 2 C4 HO9 CONECT C10 4 O5 C8 O15 H10 CONECT O11 2 C6 S16 CONECT C12 4 C7 C17 O18 H12 CONECT O13 2 C7 C19 CONECT N14 3 C8 S20 H14 CONECT O15 2 C10 H15 CONECT S16 4 O11 O21 O22 O23 CONECT C17 4 C12 C24 O25 H17 CONECT O18 2 C12 S26 CONECT C19 3 O13 C24 C27 CONECT S20 4 N14 O28 O29 O30 CONECT O21 1 S16 CONECT O22 1 S16 CONECT O23 1 S16 CONECT C24 3 C17 C19 H24 CONECT O25 2 C17 H25 CONECT S26 4 O18 O31 O32 O33 CONECT C27 3 C19 O34 O35 CONECT O28 1 S20 CONECT O29 1 S20 CONECT O30 1 S20 CONECT O31 1 S26 CONECT O32 1 S26 CONECT O33 1 S26 CONECT O34 1 C27 CONECT O35 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 O15 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H25 1 O25 END HET H1S 50 HETNAM H1S HEPARIN DISACCHARIDE I-S FORMUL H1S C12 H15 N1 O19 S3 4- RESIDUE H20 44 CONECT CA 4 CB CF O4 HA CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CA CE HF1 HF2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 O4 C3 CONECT O4 2 CA C4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT CL 1 C8 CONECT C11 4 C5 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET H20 44 HETNAM H20 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ON HETNAM 2 H20 E FORMUL H20 C18 H22 Cl1 N1 O2 RESIDUE H24 45 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 C26 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C26 CONECT C14 4 C13 C15 C18 N25 CONECT C15 4 C14 H151 H152 H153 CONECT C18 4 C14 C19 H181 H182 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 3 N21 N24 N25 CONECT N24 3 C23 H241 H242 CONECT N25 2 C14 C23 CONECT C26 3 C9 C13 H26 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H26 1 C26 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 N24 CONECT H242 1 N24 END HET H24 45 HETNAM H24 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5 HETNAM 2 H24 ,6-dihydropyrimidin-4(3H)-one FORMUL H24 C19 H21 N3 O2 RESIDUE H2A 60 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21A H22 CONECT C3 4 C2 C3' C4 H3 CONECT C3' 4 C3 O1 H3'1 H3'2 CONECT C4 4 C3 C4' N5 H4 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 1 C4' CONECT N5 3 C4 C6 C8 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 N21 H17 CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT O20 1 C18 CONECT N21 3 C17 C22 H21 CONECT C22 3 N21 O23 C24 CONECT O23 1 C22 CONECT C24 4 C22 N25 H241 H242 CONECT N25 4 C24 H251 H252 H253 CONECT O1 2 C3' C1 CONECT C1 3 O1 O2 C26 CONECT O2 1 C1 CONECT C26 4 C1 H261 H262 H263 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H21 1 N21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H253 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET H2A 60 HETNAM H2A (6R,7R)-3-[(ACETYLOXY)METHYL]-7-{[(6S)-6-(GLYCYLAMINO)- HETNAM 2 H2A 7-OXIDO-7-OXOHEPTANOYL]AMINO}-8-OXO-5-THIA-1-AZABICYCLO HETNAM 3 H2A [4.2.0]OCTANE-2-CARBOXYLATE FORMUL H2A C19 H27 N4 O9 S1 1- RESIDUE H2B 30 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H22 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 2 C4A C6 CONECT N8 3 C8A C7 H8 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 N8 C6 H71 H72 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 H9O1 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 H113 H112 H111 CONECT O10 2 C10 H1O1 CONECT H22 1 N2 CONECT H21 1 N2 CONECT H8 1 N8 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H9O1 1 O9 CONECT H10 1 C10 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H1O1 1 O10 END HET H2B 30 HETSYN H2B QUINONOID 7,8-TETRAHYDROBIOPTERIN HETNAM H2B 2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDI HETNAM 2 H2B N-4-ONE FORMUL H2B C9 H13 N5 O3 RESIDUE H2P 32 CONECT C1 4 C2 C7 O1 O5 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 C1 H71 H72 H73 CONECT O1 2 C1 P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT P 4 O1 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET H2P 32 HETNAM H2P HEPTULOSE-2-PHOSPHATE FORMUL H2P C7 H15 O9 P1 RESIDUE H2S 3 CONECT S 2 HS1 HS2 CONECT HS1 1 S CONECT HS2 1 S END HET H2S 3 HETSYN H2S HYDROGEN SULFIDE HETNAM H2S HYDROSULFURIC ACID FORMUL H2S H2 S1 RESIDUE H2U 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 O4' C2' N1 H1' CONECT C2' 4 C3' C1' O2' H2' CONECT O2' 2 C2' HO2' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET H2U 36 HETNAM H2U 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE FORMUL H2U C9 H15 N2 O9 P1 RESIDUE H33 21 CONECT N1 3 C2 C6 C15 CONECT C2 3 N1 C3 O20 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 N5 N9 CONECT N5 3 C4 C6 C11 CONECT C6 3 N1 N5 O19 CONECT N7 3 C3 C8 H7 CONECT C8 3 N7 N9 CL CONECT N9 2 C4 C8 CONECT C11 4 N5 H111 H112 H113 CONECT C15 4 N1 H151 H152 H153 CONECT O19 1 C6 CONECT O20 1 C2 CONECT CL 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET H33 21 HETNAM H33 8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE FORMUL H33 C7 H7 Cl1 N4 O2 RESIDUE H35 25 CONECT CAM 3 CAO CAK HAM CONECT CAO 3 CAM CAN HAO CONECT CAN 3 CAO OAL HAN CONECT OAL 2 CAN CAK CONECT CAK 3 CAM OAL CAP CONECT CAP 4 CAK N6 HAP1 HAP2 CONECT N6 3 CAP C6 H6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT H6 1 N6 CONECT H2 1 C2 CONECT H7 1 N7 CONECT H8 1 C8 END HET H35 25 HETNAM H35 N-(FURAN-2-YLMETHYL)-7H-PURIN-6-AMINE FORMUL H35 C10 H9 N5 O1 RESIDUE H3S 47 CONECT C1 4 C2 O3 C4 H1 CONECT C2 4 C1 O5 C6 H2 CONECT O3 2 C1 C7 CONECT C4 4 C1 C8 O9 H4 CONECT O5 2 C2 C10 CONECT C6 4 C2 O11 H61 H62 CONECT C7 4 O3 C12 O13 H7 CONECT C8 4 C4 C10 N14 H8 CONECT O9 2 C4 HO9 CONECT C10 4 O5 C8 O15 H10 CONECT O11 2 C6 H11 CONECT C12 4 C7 C17 O18 H12 CONECT O13 2 C7 C19 CONECT N14 3 C8 S20 H14 CONECT O15 2 C10 H15 CONECT C17 4 C12 C24 O25 H17 CONECT O18 2 C12 S26 CONECT C19 3 O13 C24 C27 CONECT S20 4 N14 O28 O29 O30 CONECT C24 3 C17 C19 H24 CONECT O25 2 C17 H25 CONECT S26 4 O18 O31 O32 O33 CONECT C27 3 C19 O34 O35 CONECT O28 1 S20 CONECT O29 1 S20 CONECT O30 1 S20 CONECT O31 1 S26 CONECT O32 1 S26 CONECT O33 1 S26 CONECT O34 1 C27 CONECT O35 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 O15 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H25 1 O25 END HET H3S 47 HETNAM H3S HEPARIN DISACCHARIDE III-S FORMUL H3S C12 H16 N1 O16 S2 3- RESIDUE H4B 32 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 3 C4A C6 HN5 CONECT N8 3 C8A C7 HN8 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 N8 C6 H71 H72 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 2 C10 HO0 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HN8 1 N8 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO0 1 O10 END HET H4B 32 HETNAM H4B 5,6,7,8-TETRAHYDROBIOPTERIN FORMUL H4B C9 H15 N5 O3 RESIDUE H4M 99 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA21 HA22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 OH4 C4A CONECT OH4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C10 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 C7M N8 H7 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C9M N10 H9 CONECT C9M 4 C9 H9M1 H9M2 H9M3 CONECT C10 4 N5 N10 H101 H102 CONECT N10 3 C9 C10 C14 CONECT C11 3 C12 C16 CX1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT CX1 4 C11 CX2 HX11 HX12 CONECT CX2 4 CX1 CX3 OX2 HX2 CONECT CX3 4 CX2 CX4 OX3 HX3 CONECT CX4 4 CX3 CX5 OX4 HX4 CONECT CX5 4 CX4 OX5 HX51 HX52 CONECT OX2 2 CX2 HOX2 CONECT OX3 2 CX3 HOX3 CONECT OX4 2 CX4 HOX4 CONECT OX5 2 CX5 C1J CONECT O5J 2 C5J PA CONECT C5J 4 O5J C4J H5J1 H5J2 CONECT C4J 4 C5J O4J C3J H4J CONECT O4J 2 C4J C1J CONECT C3J 4 C4J O3J C2J H3J CONECT O3J 2 C3J HOJ3 CONECT C2J 4 C3J O2J C1J H2J CONECT O2J 2 C2J HOJ2 CONECT C1J 4 OX5 O4J C2J H1J CONECT PA 4 O5J O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA CP1 CONECT CP1 4 O3A CP2 CP3 HP1 CONECT CP2 3 CP1 OP1 OP2 CONECT OP1 1 CP2 CONECT OP2 2 CP2 HP2 CONECT CP3 4 CP1 CP4 HP31 HP32 CONECT CP4 4 CP3 CP5 HP41 HP42 CONECT CP5 3 CP4 OP5 OPX CONECT OP5 1 CP5 CONECT OPX 2 CP5 HPX CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H9M3 1 C9M CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HX11 1 CX1 CONECT HX12 1 CX1 CONECT HX2 1 CX2 CONECT HX3 1 CX3 CONECT HX4 1 CX4 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HOX2 1 OX2 CONECT HOX3 1 OX3 CONECT HOX4 1 OX4 CONECT H5J1 1 C5J CONECT H5J2 1 C5J CONECT H4J 1 C4J CONECT H3J 1 C3J CONECT HOJ3 1 O3J CONECT H2J 1 C2J CONECT HOJ2 1 O2J CONECT H1J 1 C1J CONECT H2A 1 O2A CONECT HP1 1 CP1 CONECT HP2 1 OP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HPX 1 OPX END HET H4M 99 HETNAM H4M 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN FORMUL H4M C31 H45 N6 O16 P1 RESIDUE H4P 40 CONECT OA4 2 CA4 HA4 CONECT CA4 4 OA4 CA5 CA3 H1 CONECT CA5 4 CA4 OP4 HA51 HA52 CONECT OP4 2 CA5 PA CONECT PA 4 OP4 OP1 OP2 OP3 CONECT OP1 1 PA CONECT OP2 2 PA HP2 CONECT OP3 2 PA HP3 CONECT CA3 4 CA4 OA3 CA2 HA3 CONECT OA3 2 CA3 H2 CONECT CA2 4 CA3 OA2 CA1 HA2 CONECT OA2 2 CA2 H3 CONECT CA1 4 CA2 OA1 C3 HA1 CONECT OA1 2 CA1 H4 CONECT C3 4 CA1 N H31 H32 CONECT N 3 C3 C4 HN CONECT C4 4 N P H41 H42 CONECT P 4 C4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT HA4 1 OA4 CONECT H1 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT HA3 1 CA3 CONECT H2 1 OA3 CONECT HA2 1 CA2 CONECT H3 1 OA2 CONECT HA1 1 CA1 CONECT H4 1 OA1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN 1 N CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET H4P 40 HETNAM H4P 1-DEOXY-6-O-PHOSPHONO-1-[(PHOSPHONOMETHYL)AMINO]-L-THRE HETNAM 2 H4P O-HEXITOL FORMUL H4P C7 H19 N1 O11 P2 RESIDUE H4Z 100 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31A H32 CONECT C4 4 C3 O3 C30 H4 CONECT O3 2 C4 P1 CONECT P1 4 O3 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 C5 CONECT C5 4 O6 C6 H51 H52 CONECT C6 4 C5 O7 C29 H6 CONECT O7 2 C6 C7 CONECT C7 4 O7 O8 C28 H7 CONECT O8 2 C7 C8 CONECT C8 4 O8 C9 H81 H82 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 H1 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 H2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C27 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N1 C26 CONECT N1 3 C16 C17 HN1 CONECT C17 4 N1 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 N2 C24 H19 CONECT N2 3 C19 C20 C31 CONECT C20 3 N2 C21 C23 CONECT C21 3 C20 N3 N6 CONECT N3 2 C21 C22 CONECT C22 3 N3 N4 N5 CONECT N4 3 C22 HN41 HN42 CONECT N5 3 C22 C23 HN5 CONECT C23 3 C20 N5 O12 CONECT O12 1 C23 CONECT N6 3 C21 C24 HN6 CONECT C24 4 C19 N6 C25 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C26 3 C16 C27 H26 CONECT C27 3 C13 C26 H27 CONECT C28 4 C7 O13 C29 H28 CONECT O13 2 C28 H13 CONECT C29 4 C6 C28 O14 H29 CONECT O14 2 C29 H3 CONECT C30 3 C4 O15 O16 CONECT O15 1 C30 CONECT O16 2 C30 H16 CONECT C31 3 N2 O17 H31 CONECT O17 1 C31 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H1 1 O10 CONECT H11 1 C11 CONECT H2 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H13 1 O13 CONECT H29 1 C29 CONECT H3 1 O14 CONECT H16 1 O16 CONECT H31 1 C31 END HET H4Z 100 HETNAM H4Z 5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-H HETNAM 2 H4Z EXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{ HETNAM 3 H4Z 5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFUR HETNAM 4 H4Z ANOSYL}PENTITOL FORMUL H4Z C31 H45 N6 O17 P1 RESIDUE H52 43 CONECT O1 1 S5 CONECT S5 4 O1 O2 N21 C5 CONECT O2 1 S5 CONECT N21 3 S5 C22 C27 CONECT C22 4 N21 C2M C23 H22 CONECT C2M 4 C22 H2M1 H2M2 H2M3 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 N21 C26 H271 H272 CONECT C5 3 S5 C10 C6 CONECT C10 3 C5 C4 C9 CONECT C4 3 C10 CM C3 CONECT CM 4 C4 HM1 HM2 HM3 CONECT C9 3 C10 C8 C1 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT C1 3 C9 N2 H1 CONECT N2 2 C1 C3 CONECT C3 3 C4 N2 H3 CONECT H22 1 C22 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 END HET H52 43 HETNAM H52 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMO HETNAM 2 H52 PIPERAZINE FORMUL H52 C16 H21 N3 O2 S1 RESIDUE H53 35 CONECT O5 2 C5 C1 CONECT C5 4 O5 C4 C6 H5 CONECT C4 4 C5 C3 O4 H4 CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 O5 C2 C7 H1 CONECT C7 3 C1 C12 C8 CONECT C12 3 C7 O12 C11 CONECT O12 2 C12 HO12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 O9 C8 CONECT O9 2 C9 HO9 CONECT C8 3 C7 C9 H8 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO12 1 O12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO9 1 O9 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET H53 35 HETNAM H53 2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)OXANE-3,4,5-TR HETNAM 2 H53 IOL FORMUL H53 C12 H16 O7 RESIDUE H5M 21 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG OB HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG CD1 HD CONECT OB 2 CB HOB CONECT CD1 4 CD HD11 HD12 HD13 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 CD CONECT HOB 1 OB CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET H5M 21 HETNAM H5M TRANS-3-HYDROXY-5-METHYLPROLINE FORMUL H5M C6 H11 N1 O3 RESIDUE H5P 30 CONECT C2 3 O2 N3 C1' CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 N5 CONECT O4 1 C4 CONECT N5 3 C4 C1' HN5 CONECT C1' 4 C2 N5 C2' O4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET H5P 30 HETNAM H5P HYDANTOCIDIN-5'-PHOSPHATE FORMUL H5P C7 H11 N2 O9 P1 RESIDUE H64 49 CONECT C97 4 C95 H971 H972 H973 CONECT C95 4 C97 C96 N94 H95 CONECT C96 4 C95 H961 H962 H963 CONECT N94 3 C95 C93 H94 CONECT C93 4 N94 C92 H931 H932 CONECT C92 4 C93 C91 H921 H922 CONECT C91 4 C92 N9 H911 H912 CONECT N9 3 C91 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 S CONECT S 2 C8 C1' CONECT C1' 3 S C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' O3' C4' CONECT O3' 2 C5' C'2 CONECT C'2 4 O3' O1' H'21 H'22 CONECT O1' 2 C'2 C4' CONECT C4' 3 C5' O1' C3' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' BR CONECT BR 1 C2' CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H95 1 C95 CONECT H961 1 C96 CONECT H962 1 C96 CONECT H963 1 C96 CONECT H94 1 N94 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H6' 1 C6' CONECT H'21 1 C'2 CONECT H'22 1 C'2 CONECT H3' 1 C3' END HET H64 49 HETNAM H64 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPY HETNAM 2 H64 LAMINO-PROPYL)-ADENINE FORMUL H64 C18 H21 Br1 N6 O2 S1 RESIDUE H71 49 CONECT C96 4 C95 H961 H962 H963 CONECT C95 4 C96 C97 N94 H95 CONECT C97 4 C95 H971 H972 H973 CONECT N94 3 C95 C93 HN94 CONECT C93 4 N94 C92 H931 H932 CONECT C92 4 C93 C91 H921 H922 CONECT C91 4 C92 N9 H911 H912 CONECT N9 3 C91 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 S CONECT S 2 C8 C1' CONECT C1' 3 S C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' O3' C4' CONECT O3' 2 C5' C'2 CONECT C'2 4 O3' O1' H'21 H'22 CONECT O1' 2 C'2 C4' CONECT C4' 3 C5' O1' C3' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' I CONECT I 1 C2' CONECT H961 1 C96 CONECT H962 1 C96 CONECT H963 1 C96 CONECT H95 1 C95 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT HN94 1 N94 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H6' 1 C6' CONECT H'21 1 C'2 CONECT H'22 1 C'2 CONECT H3' 1 C3' END HET H71 49 HETNAM H71 8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAM HETNAM 2 H71 INO)PROPYL]-9H-PURIN-6-AMINE FORMUL H71 C18 H21 I1 N6 O2 S1 RESIDUE H7J 55 CONECT O25 1 C18 CONECT C18 3 O25 C19 N17 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT N17 3 C18 C14 HN17 CONECT C14 4 N17 C16 C15 C12 CONECT C16 4 C14 H161 H162 H163 CONECT C15 4 C14 C27 C26 H15 CONECT C27 4 C15 H271 H272 H273 CONECT C26 4 C15 H261 H262 H263 CONECT C12 3 C14 N11 C13 CONECT N11 2 C12 N10 CONECT N10 2 N11 N CONECT C13 3 C12 N H13 CONECT N 3 N10 C13 C4 CONECT C4 4 N C2 C5 H4 CONECT C2 3 C4 C O CONECT C 4 C2 H1 H2 H3 CONECT O 1 C2 CONECT C5 4 C4 C7 H51 H52 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 H91 H92 H93 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H15 1 C15 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H13 1 C13 CONECT H4 1 C4 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET H7J 55 HETNAM H7J N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3- HETNAM 2 H7J TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE FORMUL H7J C21 H28 N4 O2 RESIDUE H8H 70 CONECT C1 4 N2 H11 H12 H13A CONECT N2 3 C1 C3 C38 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C37 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C36 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C19 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 C18 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C13 C17 H181 H182 CONECT C19 3 C11 C20 C35 CONECT C20 3 C19 N21 N32 CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 C23 C30 CONECT C23 3 C22 O24 C27 CONECT O24 2 C23 C25 CONECT C25 4 O24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 3 C23 O26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C29 CL3 CONECT CL3 1 C30 CONECT N32 2 C20 C33 CONECT C33 3 N32 N34 H33 CONECT N34 2 C33 C35 CONECT C35 3 C19 N34 C36 CONECT C36 3 C9 C35 H36 CONECT C37 4 N5 C38 H371 H372 CONECT C38 4 N2 C37 H381 H382 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN21 1 N21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 END HET H8H 70 HETNAM H8H N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZ HETNAM 2 H8H IN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOL HETNAM 3 H8H IN-4-AMINE FORMUL H8H C27 H32 Cl1 N5 O5 RESIDUE HA1 36 CONECT N9 3 C8 C4 C10 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 F15 F16 P CONECT F15 1 C14 CONECT F16 1 C14 CONECT P 4 C14 O2P O1P O3P CONECT O2P 2 P H2P CONECT O1P 1 P CONECT O3P 2 P H3P CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET HA1 36 HETNAM HA1 9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE FORMUL HA1 C10 H14 F2 N5 O4 P1 RESIDUE HA2 57 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O1 H7C1 H7C2 CONECT O1 2 C7 C8 CONECT C8 3 O1 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 C14 CONECT C14 4 C11 C15 H141 H142 CONECT C15 4 C14 N2 C16 H15 CONECT N2 3 C15 H2N1 H2N2 CONECT C16 4 C15 N3 H161 H162 CONECT N3 3 C16 O2 C17 CONECT O2 2 N3 HA CONECT C17 3 N3 O3 C18 CONECT O3 1 C17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 O5 O4 CONECT O5 1 C22 CONECT O4 2 C22 H4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HA 1 O2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H4 1 O4 END HET HA2 57 HETNAM HA2 6-[{(2S)-2-AMINO-3-[4-(BENZYLOXY)PHENYL]PROPYL}(HYDROXY HETNAM 2 HA2 )AMINO]-6-OXOHEXANOIC ACID) FORMUL HA2 C22 H28 N2 O5 RESIDUE HAA 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' HO3 CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO4 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT HO3 1 O3' CONECT HO4 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 END HET HAA 20 HETNAM HAA 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID FORMUL HAA C8 H8 O4 RESIDUE HAB 28 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET HAB 28 HETNAM HAB 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID FORMUL HAB C13 H10 N2 O3 RESIDUE HAC 29 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N8 H8 CONECT C9 3 C8 O1 O2 CONECT N8 3 C8 HN81 HN82 CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO2 1 O2 END HET HAC 29 HETNAM HAC BETA-CYCLOHEXYL-ALANINE FORMUL HAC C9 H17 N1 O2 RESIDUE HAD 14 CONECT C1 4 C2 N H11 H12 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT N 3 C1 OH C CONECT OH 2 N HO CONECT C 3 N O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT HO 1 OH CONECT HXT 1 OXT END HET HAD 14 HETNAM HAD (CARBOXYHYDROXYAMINO)ETHANOIC ACID FORMUL HAD C3 H5 N1 O5 RESIDUE HAE 10 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 N CONECT O2 1 C2 CONECT N 3 C2 O HN CONECT O 2 N HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN 1 N CONECT HO 1 O END HET HAE 10 HETNAM HAE ACETOHYDROXAMIC ACID FORMUL HAE C2 H5 N1 O2 RESIDUE HAG 64 CONECT C1 3 CA1 O11 O12 CONECT C2 3 CA2 O2 N3 CONECT C3 3 CA3 O31 O32 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 C1 N1 CB1 HCA1 CONECT O11 2 C1 HO11 CONECT O12 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG12 HG11 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN21 CONECT CA2 4 C2 N2 CB2 HCA2 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C41 CONECT N3 3 C2 CA3 HN31 CONECT CA3 4 C3 N3 HA31 HA32 CONECT O31 2 C3 HO31 CONECT O32 1 C3 CONECT C41 4 SG2 C42 C44 HC41 CONECT C42 4 C41 C43 H421 H422 CONECT O42 2 C43 HO42 CONECT C43 4 C42 O42 O43 HC43 CONECT O43 2 C43 C44 CONECT C44 4 C41 O43 C45 HC44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 H491 H492 H493 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HCA1 1 CA1 CONECT HO11 1 O11 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG12 1 CG1 CONECT HG11 1 CG1 CONECT HN21 1 N2 CONECT HCA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN31 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO31 1 O31 CONECT HC41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HO42 1 O42 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 END HET HAG 64 HETSYN HAG GSHNA HETNAM HAG 4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO-FURAN-2-OL FORMUL HAG C19 H33 N3 O8 S1 RESIDUE HAI 21 CONECT C1 4 C2 C6 N H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N 4 C1 HN1 HN2 HN3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET HAI 21 HETNAM HAI CYCLOHEXYLAMMONIUM ION FORMUL HAI C6 H14 N1 1+ RESIDUE HAL 62 CONECT CP1 3 CP2 CP6 C1 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT C1 4 CP1 C2 HC11 HC12 CONECT C2 4 C1 N1 HC21 HC22 CONECT N1 3 C2 C3 HN1 CONECT C3 3 N1 O1 C4 CONECT O1 1 C3 CONECT C4 4 C3 O2 HC41 HC42 CONECT O2 2 C4 P CONECT P 4 O2 O3 O4 C5 CONECT O3 1 P CONECT O4 2 P HO4 CONECT C5 4 P C6 N2 HC5 CONECT C6 4 C5 CR1 HC61 HC62 CONECT CR1 3 C6 CR2 CR6 CONECT CR2 3 CR1 CR3 HR2 CONECT CR3 3 CR2 CR4 HR3 CONECT CR4 3 CR3 CR5 HR4 CONECT CR5 3 CR4 CR6 HR5 CONECT CR6 3 CR1 CR5 HR6 CONECT N2 3 C5 C7 HN2 CONECT C7 3 N2 O5 C8 CONECT O5 1 C7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O6 O7 CONECT O6 2 C11 HO6 CONECT O7 1 C11 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HN1 1 N1 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR4 1 CR4 CONECT HR5 1 CR5 CONECT HR6 1 CR6 CONECT HN2 1 N2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO6 1 O6 END HET HAL 62 HETNAM HAL N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYD HETNAM 2 HAL ROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE FORMUL HAL C23 H29 N2 O7 P1 RESIDUE HAM 54 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 P C CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C 3 O3P O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 4 CA HN1 HN2 HN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET HAM 54 HETNAM HAM HISTIDYL-ADENOSINE MONOPHOSPHATE FORMUL HAM C16 H21 N8 O8 P1 RESIDUE HAN 38 CONECT N1 3 C2 C8 C13 CONECT C2 3 N1 N3 N12 CONECT N3 2 C2 C9 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C9 3 N3 C4 C8 CONECT C8 3 N1 C7 C9 CONECT C10 4 C5 H101 H102 H103 CONECT C11 4 C6 H111 H112 H113 CONECT N12 3 C2 H121 H122 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H19 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 O19 END HET HAN 38 HETNAM HAN 2-AMINO-5,6-DIMETHYL-BENZIMIDAZOLE-1-PENTANOIC ACID FORMUL HAN C14 H19 N3 O2 RESIDUE HAP 52 CONECT C1 3 C2 N1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C3 N2 O3 CONECT C9 4 C10 C12 N2 H9 CONECT C10 3 C9 N3 O4 CONECT C11 4 N3 H111 H112 H113 CONECT C12 4 C9 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N1 3 C1 O1 HN1 CONECT N2 3 C8 C9 HN2 CONECT N3 3 C10 C11 HN3 CONECT O1 2 N1 HO1 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C10 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO1 1 O1 END HET HAP 52 HETNAM HAP (N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYLALANY HETNAM 2 HAP L)METHYL AMINE FORMUL HAP C18 H27 N3 O4 RESIDUE HAQ 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CE1 HG2 HG3 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C CA2 CD1 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB23 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 N2 CG2 CE1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CG CD1 CZ CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C2 3 CA2 O2 OXT CONECT O2 1 C2 CONECT OXT 2 C2 HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HA2 1 CA2 CONECT HB23 1 CB2 CONECT HB22 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET HAQ 32 HETNAM HAQ 5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]IN HETNAM 2 HAQ DOLE-2-CARBOXYLIC ACID FORMUL HAQ C13 H14 N2 O3 RESIDUE HAR 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH1 HH1 CONECT NH2 2 CZ HH2 CONECT OH1 2 NH1 HO1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HO1 1 OH1 CONECT HXT 1 OXT END HET HAR 27 HETNAM HAR N-OMEGA-HYDROXY-L-ARGININE FORMUL HAR C6 H14 N4 O3 RESIDUE HAS 129 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C1D HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4A C4C HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHD NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT OMD 1 CMD CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B C11 CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHB ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 3 OMD C2D HMD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT C11 4 C3B O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C26 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C27 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 C28 H241 H242 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C15 H261 H262 H263 CONECT C27 4 C19 H271 H272 H273 CONECT C28 4 C24 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C32 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET HAS 129 HETNAM HAS HEME-AS FORMUL HAS C54 H64 Fe1 N4 O6 RESIDUE HAV 21 CONECT NA 3 CA HNA1 HNA2 CONECT CA 4 NA CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O N CONECT O 1 C CONECT O1 2 N HO1 CONECT N 3 C O1 HN CONECT HNA1 1 NA CONECT HNA2 1 NA CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HO1 1 O1 CONECT HN 1 N END HET HAV 21 HETNAM HAV HYDROXYAMINOVALINE FORMUL HAV C5 H12 N2 O2 RESIDUE HAX 91 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P C2 H11 H12 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 OH HN2 CONECT OH 2 N2 HO CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT HO 1 OH END HET HAX 91 HETNAM HAX N-HYDROXYAMIDOCARBOXYMETHYLDETHIA COENZYME *A FORMUL HAX C23 H39 N8 O18 P3 RESIDUE HAZ 66 CONECT O6 1 C25 CONECT C25 3 O6 O5 C24 CONECT O5 2 C25 HO5 CONECT C22 4 C23 C21 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C25 C23 H241 H242 CONECT C21 3 C22 O4 N3 CONECT O4 1 C21 CONECT N3 3 C21 C18 HN3 CONECT C15 3 C16 C20 N2 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 N3 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N2 3 C15 C14 HN2 CONECT C14 3 N2 O3 C13 CONECT O3 1 C14 CONECT C1 4 C10 C2 H11 H12 CONECT C10 4 C1 C12 C5 C9 CONECT C11 4 C8 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT O2 1 N1 CONECT C13 4 C14 N1 H131 H132 CONECT N1 4 C3 O2 C13 C5 CONECT C5 4 C10 N1 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C11 C7 C9 O1 CONECT C9 4 C10 C8 O1 H9 CONECT O1 2 C8 C9 CONECT HO5 1 O5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN2 1 N2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 END HET HAZ 66 HETNAM HAZ 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYC HETNAM 2 HAZ LOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOY HETNAM 3 HAZ L}-BUTYRIC ACID FORMUL HAZ C24 H33 N3 O6 RESIDUE HB1 43 CONECT O3 1 C4 CONECT C4 2 O3 RU1 CONECT C5 3 RU1 C6 C9 CONECT C6 4 RU1 C5 C7 H6C1 CONECT C7 4 RU1 C6 C8 H7C1 CONECT C8 4 RU1 C7 C9 H8C1 CONECT C9 4 RU1 C5 C8 H9C1 CONECT N3 3 RU1 C2 C3 CONECT C2 3 N3 C1 H2 CONECT N1 4 RU1 C11 C10 H1 CONECT C11 3 N1 C16 C12 CONECT C16 3 C11 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C17 3 C16 C10 C18 CONECT C10 3 N1 C17 C3 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 O1 N2 CONECT O1 1 C19 CONECT C21 3 C18 C20 C22 CONECT C20 3 C21 N2 O2 CONECT N2 3 C19 C20 HB CONECT O2 1 C20 CONECT C22 3 C21 C3 C23 CONECT C3 3 N3 C10 C22 CONECT C23 3 C22 C1 H23 CONECT C1 3 C2 C23 HA CONECT H6C1 1 C6 CONECT H7C1 1 C7 CONECT H8C1 1 C8 CONECT H9C1 1 C9 CONECT H2 1 C2 CONECT H1 1 N1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HB 1 N2 CONECT H23 1 C23 CONECT HA 1 C1 END HET HB1 43 HETNAM HB1 RUTHENIUM-PYRIDOCARBAZOLE-1 FORMUL HB1 C23 H13 N3 O3 Ru1 RESIDUE HBA 15 CONECT C1' 3 O1' C1 H1' CONECT O1' 1 C1' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 END HET HBA 15 HETNAM HBA P-HYDROXYBENZALDEHYDE FORMUL HBA C7 H6 O2 RESIDUE HBB 83 CONECT C1 4 C2 N22 C23 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 3 C2 C8 C4 CONECT C7 3 C8 C6 H7 CONECT C8 3 C3 C7 H8 CONECT C10 4 C11 O9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O14 N15 CONECT C16 4 C20 N15 C17 H16 CONECT C19 4 C17 H191 H192 H193 CONECT C20 3 C16 O21 N22 CONECT N26 3 C27 C25 S32 CONECT C27 4 N26 C28 H271 H272 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C35 3 S32 C36 C40 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O9 CONECT O9 2 C10 C6 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C17 4 C16 C19 C18 H17 CONECT C18 4 C17 H181 H182 H183 CONECT O21 1 C20 CONECT N22 3 C1 C20 H22 CONECT C23 4 C1 O24 C25 H23 CONECT O24 2 C23 H24 CONECT C25 4 N26 C23 H251 H252 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C30 C31 C28 H29 CONECT S32 4 N26 C35 O33 O34 CONECT O33 1 S32 CONECT O34 1 S32 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET HBB 83 HETSYN HBB N-[2-HYDROXY-2-(8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZA- HETSYN 2 HBB BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-E HETSYN 3 HBB THYL]-N-(3-METHYL-BUTYL)-BENZENESULFONAMIDE, INHIBITOR HETSYN 4 HBB 3 HETNAM HBB N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOPROPYL-6,9-DIOXO-2-O HETNAM 2 HBB XA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN HETNAM 3 HBB -11-YL]ETHYL}-N-ISOPENTYLBENZENESULFONAMIDE FORMUL HBB C30 H43 N3 O6 S1 RESIDUE HBC 43 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 4 C8 C11 C13 H71 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C7 C10 H111 H112 CONECT C12 4 C10 C13 C16 H12 CONECT C13 4 C7 C12 N1 C14 CONECT N1 3 C13 HN11 HN12 CONECT C14 3 C1 C13 O1 CONECT O1 1 C14 CONECT C15 3 C16 C20 H15 CONECT C16 3 C12 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET HBC 43 HETSYN HBC BICYCLO[2.2.1]HEPTANE HETNAM HBC (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHA HETNAM 2 HBC NONE FORMUL HBC C20 H21 N1 O1 RESIDUE HBD 17 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C1 O1' N1' CONECT O1' 1 C1' CONECT N1' 3 C1' HN'1 HN'2 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT HO4 1 O4 END HET HBD 17 HETNAM HBD 4-HYDROXYBENZAMIDE FORMUL HBD C7 H7 N1 O2 RESIDUE HBH 81 CONECT C1 4 C2 N22 C23 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 3 C2 C8 C4 CONECT C7 3 C8 C6 H7 CONECT C8 3 C3 C7 H8 CONECT C10 4 C11 O9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O14 N15 CONECT C16 4 C20 N15 C17 H16 CONECT C20 3 C16 O21 N22 CONECT N26 3 C27 C25 S32 CONECT C27 4 N26 C28 H271 H272 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C35 3 S32 C36 C40 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O9 CONECT O9 2 C10 C6 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 O19 N19 CONECT O19 1 C18 CONECT N19 3 C18 H191 H192 CONECT O21 1 C20 CONECT N22 3 C1 C20 H22 CONECT C23 4 C1 O24 C25 H23 CONECT O24 2 C23 H24 CONECT C25 4 N26 C23 H251 H252 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C30 C31 C28 H29 CONECT S32 4 N26 C35 O33 O34 CONECT O33 1 S32 CONECT O34 1 S32 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET HBH 81 HETSYN HBH 2-(11-{2-[BENZENESULFONYL-(3-METHYL-BUTYL)-AMINO]-1-HYD HETSYN 2 HBH ROXY-ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]H HETSYN 3 HBH EPTADECA-1(16),13(17),14-TRIEN-8-YL)-ACETAMIDE, INHIBIT HETSYN 4 HBH OR 2 HETNAM HBH 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFO HETNAM 2 HBH NYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2 HETNAM 3 HBH .2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE FORMUL HBH C29 H40 N4 O7 S1 RESIDUE HBI 30 CONECT N1 2 C2 C8A CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N1 N2 N3 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N8 3 C8A C7 H8 CONECT C7 4 N8 C6 H71 H72 CONECT C6 3 C7 N5 C9 CONECT N5 2 C4A C6 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 H111 H112 H113 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 N3 CONECT H8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET HBI 30 HETNAM HBI 7,8-DIHYDROBIOPTERIN FORMUL HBI C9 H13 N5 O3 RESIDUE HBL 30 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 2 C4A C6 CONECT N8 3 C8A C7 HN8 CONECT C6 3 N5 C7 C8 CONECT C7 4 N8 C6 HC71 HC72 CONECT C8 4 C6 O9 C9 HC8 CONECT O9 2 C8 HO9 CONECT C9 4 C8 C10 O10 HC9 CONECT C10 4 C9 H101 H102 H103 CONECT O10 2 C9 H10O CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN8 1 N8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HO9 1 O9 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H10O 1 O10 END HET HBL 30 HETNAM HBL 7,8-DIHYDRO-L-BIOPTERIN FORMUL HBL C9 H13 N5 O3 RESIDUE HBM 54 CONECT C2 3 C1 C3 H2 CONECT C4 3 C3 C5 O34 CONECT C6 3 C1 C5 N7 CONECT C10 3 C11 C8 C15 CONECT C11 3 C10 C12 H11 CONECT C1 3 C2 C6 C18 CONECT C3 3 C2 C4 H3 CONECT C5 3 C4 C6 N9 CONECT N7 3 C6 C8 HN7 CONECT C8 3 C10 N7 N9 CONECT N9 2 C5 C8 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 CL17 CONECT CL16 1 C13 CONECT CL17 1 C15 CONECT C18 3 C1 N19 O33 CONECT N19 3 C18 C20 HN19 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C25 S29 HN28 CONECT S29 4 N28 C30 O31 O32 CONECT C30 4 S29 H301 H302 H303 CONECT O31 1 S29 CONECT O32 1 S29 CONECT O33 1 C18 CONECT O34 2 C4 HO34 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN28 1 N28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO34 1 O34 END HET HBM 54 HETSYN HBM 2-(2,4-DICHLOROPHENYL)-4-HYDROXY-N-(2-{4-[(METHYLSULFON HETSYN 2 HBM YL)AMINO]PHENYL}ETHYL)-1H-BENZIMIDAZOLE-7-CARBOXAMIDE HETNAM HBM 2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOLE-4-C HETNAM 2 HBM ARBOXYLIC ACID [2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL HETNAM 3 HBM ]-AMIDE FORMUL HBM C23 H20 Cl2 N4 O4 S1 RESIDUE HBN 37 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 C1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 N1 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4A C6 H5 CONECT N1 3 C7 C HN1 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 N1 CA O CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT H1 1 C1 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 END HET HBN 37 HETSYN HBN L-HISTIDINE BETA NAPHTHYLAMIDE HETNAM HBN N-(2-NAPHTHYL)HISTIDINAMIDE FORMUL HBN C16 H16 N4 O1 RESIDUE HBO 24 CONECT O1A 2 C2B H1A CONECT C3B 3 N3B C2B O3B CONECT N3B 3 C3B C4B OHB CONECT C4B 3 N3B C1B C5B CONECT C1B 3 C4B O1B C8B CONECT O1B 2 C1B C2B CONECT C2B 4 O1A C3B O1B H2B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C8B 3 C1B C7B H8B CONECT O3B 1 C3B CONECT OHB 2 N3B HHB CONECT C7B 3 C6B C8B O7B CONECT O7B 2 C7B C9B CONECT C9B 4 O7B H9B3 H9B2 H9B1 CONECT H1A 1 O1A CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H8B 1 C8B CONECT HHB 1 OHB CONECT H9B3 1 C9B CONECT H9B2 1 C9B CONECT H9B1 1 C9B END HET HBO 24 HETNAM HBO 2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-BENZOXAZIN-3(4H)-ONE FORMUL HBO C9 H9 N1 O5 RESIDUE HBP 51 CONECT C1 4 N2 C2 H1A H1B CONECT C5 4 C2 C8 H6 H7 CONECT O10 2 N9 H10A CONECT N9 2 O10 C8A CONECT C8A 3 N9 C7 H8 CONECT C7 3 C8A C6 N2 CONECT C6 3 C7 C5A H6A CONECT C4 3 C3 C5A H4A CONECT C3 3 C4 N2 H3A CONECT N2 3 C1 C7 C3 CONECT C2 4 C1 C5 H4 H3 CONECT C5A 3 C6 C4 H5 CONECT C8 4 C5 C11 H10 H9 CONECT C11 4 C8 C14 H12 H13 CONECT C14 4 C11 C17 H15 H16 CONECT C17 4 C14 N20 H18 H19 CONECT N20 3 C17 C21 C25 CONECT C21 3 N20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 N20 C24 C26 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 O28 CONECT O28 2 N27 H28 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H10A 1 O10 CONECT H8 1 C8A CONECT H6A 1 C6 CONECT H4A 1 C4 CONECT H3A 1 C3 CONECT H4 1 C2 CONECT H3 1 C2 CONECT H5 1 C5A CONECT H10 1 C8 CONECT H9 1 C8 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 O28 END HET HBP 51 HETNAM HBP 1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME FORMUL HBP C19 H26 N4 O2 2+ RESIDUE HBQ 37 CONECT C1 3 C2 N2 O1 CONECT C2 4 C1 C9 N1 H2 CONECT C3 3 C4 C8 N1 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 F1 CONECT C8 3 C3 C7 H8 CONECT C9 4 C2 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 N1 O2 O3 CONECT C12 4 C13 C14 O2 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT F1 1 C7 CONECT N1 3 C2 C3 C11 CONECT N2 3 C1 C4 HN2 CONECT O1 1 C1 CONECT O2 2 C11 C12 CONECT O3 1 C11 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN2 1 N2 END HET HBQ 37 HETNAM HBQ ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOX HETNAM 2 HBQ ALINE-1(2H)-CARBOXYLATE FORMUL HBQ C14 H17 F1 N2 O3 RESIDUE HBR 14 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 C4 O7 C2 H3 CONECT O7 2 C3 HO7 CONECT C2 3 C3 C1 O2 CONECT C1 4 C2 H11 H12 H13 CONECT O2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET HBR 14 HETNAM HBR R,3-HYDROXYBUTAN-2-ONE FORMUL HBR C4 H8 O2 RESIDUE HBS 14 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 C4 O7 C2 H3 CONECT O7 2 C3 HO7 CONECT C2 3 C3 C1 O2 CONECT C1 4 C2 H11 H12 H13 CONECT O2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET HBS 14 HETNAM HBS S,3-HYDROXYBUTAN-2-ONE FORMUL HBS C4 H8 O2 RESIDUE HBU 20 CONECT O1 2 C2 HO11 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 HC41 HC42 CONECT C5 3 C4 O8 C9 CONECT O8 1 C5 CONECT C9 4 C5 P10 HC91 HC92 CONECT P10 4 C9 O13 O14 C15 CONECT O13 1 P10 CONECT O14 2 P10 H141 CONECT C15 4 P10 H151 H152 H153 CONECT HO11 1 O1 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H141 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET HBU 20 HETNAM HBU 4-[HYDROXY-[METHYL-PHOSPHINOYL]]-3-OXO-BUTANOIC ACID FORMUL HBU C5 H9 O5 P1 RESIDUE HBY 42 CONECT C1 4 C2 C13 N1 H1 CONECT C2 3 C1 N2 S1 CONECT C3 3 C4 C8 N2 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 N1 O1 O2 CONECT C10 4 C12 C11 O2 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT C13 4 C1 S2 H131 H132 CONECT C14 4 S2 H141 H142 H143 CONECT C15 4 O3 H151 H152 H153 CONECT N1 3 C1 C4 C9 CONECT N2 3 C2 C3 HN2 CONECT O1 1 C9 CONECT O2 2 C9 C10 CONECT O3 2 C6 C15 CONECT S1 1 C2 CONECT S2 2 C13 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN2 1 N2 END HET HBY 42 HETSYN HBY HBY 097 HETNAM HBY (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3 HETNAM 2 HBY ,4-DIHYDROQUINOXALIN-2(1H)-THIONE FORMUL HBY C15 H20 N2 O3 S2 RESIDUE HC0 24 CONECT S1 2 FE1 FE2 CONECT S2 2 FE1 FE2 CONECT O1 3 FE1 HO11 HO12 CONECT O8 1 C8 CONECT O3 1 C3 CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 1 C6 CONECT O7 1 C7 CONECT C3 3 FE1 O3 H33 CONECT C4 3 FE1 O4 H44 CONECT C5 3 FE1 FE2 O5 CONECT C6 3 FE2 O6 H66 CONECT C7 3 FE2 O7 H77 CONECT C8 3 FE2 O8 H88 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT H33 1 C3 CONECT H44 1 C4 CONECT H66 1 C6 CONECT H77 1 C7 CONECT H88 1 C8 END HET HC0 24 HETNAM HC0 2 IRON/2 SULFUR/6 CARBONYL/1 WATER INORGANIC CLUSTER FORMUL HC0 C6 H7 Fe2 O7 S2 RESIDUE HC1 24 CONECT S1 2 FE1 FE2 CONECT S2 2 FE1 FE2 CONECT O1 3 FE1 HO11 HO12 CONECT O2 3 FE2 HO21 HO22 CONECT O3 1 C3 CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 1 C6 CONECT O7 1 C7 CONECT C3 3 FE1 O3 H33 CONECT C4 3 FE1 O4 H44 CONECT C5 3 FE1 FE2 O5 CONECT C6 3 FE2 O6 H66 CONECT C7 3 FE2 O7 H77 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT H33 1 C3 CONECT H44 1 C4 CONECT H66 1 C6 CONECT H77 1 C7 END HET HC1 24 HETNAM HC1 2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER FORMUL HC1 C5 H8 Fe2 O7 S2 RESIDUE HC2 75 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 O2 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C3 HO1 CONECT O2 2 C20 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET HC2 75 HETSYN HC2 (3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL HETNAM HC2 20-HYDROXYCHOLESTEROL FORMUL HC2 C27 H46 O2 RESIDUE HC3 75 CONECT C18 4 C13 H181 H182 H183 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 C19 C1 C5 CONECT C19 4 C10 H191 H192 H193 CONECT C1 4 C10 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O1 C4 H3 CONECT O1 2 C3 HO1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C14 H8 CONECT C14 4 C13 C8 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 O2 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O2 2 C25 HO2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO2 1 O2 END HET HC3 75 HETSYN HC3 (3BETA)-CHOLEST-5-ENE-3,25-DIOL HETNAM HC3 25-HYDROXYCHOLESTEROL FORMUL HC3 C27 H46 O2 RESIDUE HC4 20 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C1' H3 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O4' 2 C4' HO4' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO4' 1 O4' END HET HC4 20 HETSYN HC4 PARA-COUMARIC ACID HETNAM HC4 4'-HYDROXYCINNAMIC ACID FORMUL HC4 C9 H8 O3 RESIDUE HC5 44 CONECT CAC 4 CAD HAC1 HAC2 HAC3 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 3 CAG OAI OAK CONECT OAI 1 CAH CONECT OAK 2 CAH CAP CONECT CAP 4 OAK CAQ CAO HAP CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 3 CAQ OAL OAS CONECT OAL 2 CAR HOAL CONECT OAS 1 CAR CONECT CAO 4 CAP NAN HAO1 HAO2 CONECT NAN 4 CAO CAT CAJ CAM CONECT CAT 4 NAN HAT1 HAT2 HAT3 CONECT CAJ 4 NAN HAJ1 HAJ2 HAJ3 CONECT CAM 4 NAN HAM1 HAM2 HAM3 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAP 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HOAL 1 OAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM END HET HC5 44 HETSYN HC5 HEXANOYLCARNITINE HETNAM HC5 (R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-A HETNAM 2 HC5 MINIUM FORMUL HC5 C13 H26 N1 O4 1+ RESIDUE HCA 24 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C7 O7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O3 O4 CONECT C7 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C6 CONECT O4 2 C6 HO4 CONECT O5 1 C7 CONECT O6 2 C7 HO6 CONECT O7 2 C3 HO7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET HCA 24 HETNAM HCA 3-HYDROXY-3-CARBOXY-ADIPIC ACID FORMUL HCA C7 H10 O7 RESIDUE HCC 31 CONECT C1 3 C2 C6 O19 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 H9 CONECT O10 2 C5 H10 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 1 C7 CONECT O18 2 C14 H18 CONECT O19 2 C1 H19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 O18 CONECT H19 1 O19 END HET HCC 31 HETNAM HCC 2',4,4'-TRIHYDROXYCHALCONE FORMUL HCC C15 H12 O4 RESIDUE HCG 40 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 HS CONECT O18 1 C13 CONECT O19 2 C1 H19 CONECT O20 1 C1 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 H30 HC1 CONECT C31 3 C30 O42 O43 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HS 1 S17 CONECT H19 1 O19 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H43 1 O43 CONECT HC1 1 C30 END HET HCG 40 HETNAM HCG DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE FORMUL HCG C11 H19 N3 O6 S1 RESIDUE HCI 21 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET HCI 21 HETSYN HCI 3PP; 3-PHENYLPROPIONIC ACID HETNAM HCI HYDROCINNAMIC ACID FORMUL HCI C9 H10 O2 RESIDUE HCO 78 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C1D C4D CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 4 C2B C4B CAB H3B3 CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB OAB CONECT CBB 3 CAB HBB1 HBB2 CONECT OAB 2 CAB HO1 CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 4 C2C C4C CAC H3C3 CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT H3B3 1 C3B CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H3C3 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT HO1 1 OAB END HET HCO 78 HETNAM HCO 2-ACETYL-PROTOPORPHYRIN IX FORMUL HCO C34 H34 Fe1 N4 O5 RESIDUE HCP 45 CONECT C3 3 C2 C4 O1 CONECT C2 3 C3 N1 C2A CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 HC6 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N2 HC4 CONECT N2 2 C4A C CONECT C 4 N2 CA1 CA2 P2 CONECT CA1 4 C CB1 HA11 HA12 CONECT CB1 4 CA1 CB2 HB11 HB12 CONECT CB2 4 CB1 CA2 HB21 HB22 CONECT CA2 4 C CB2 HA21 HA22 CONECT P2 4 C O6 O7 O8 CONECT O6 2 P2 HO6 CONECT O7 1 P2 CONECT O8 2 P2 HO8 CONECT O1 2 C3 HO1 CONECT C2A 4 C2 HC21 HC22 HC23 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 O2 HC51 HC52 CONECT O2 2 C5A P1 CONECT P1 4 O2 O5 O3 O4 CONECT O5 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT HC6 1 C6 CONECT HC4 1 C4A CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT HO1 1 O1 CONECT HC21 1 C2A CONECT HC22 1 C2A CONECT HC23 1 C2A CONECT HC51 1 C5A CONECT HC52 1 C5A CONECT HO3 1 O3 CONECT HO4 1 O4 END HET HCP 45 HETNAM HCP 1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PY HETNAM 2 HCP RIDIN-4-YL}METHYLENE)AMINO]CYCLOPENTYLPHOSPHONIC ACID FORMUL HCP C13 H20 N2 O8 P2 RESIDUE HCR 75 CONECT C18 4 C13 H181 H182 H183 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 C19 C1 C5 CONECT C19 4 C10 H191 H192 H193 CONECT C1 4 C10 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O1 C4 H3 CONECT O1 2 C3 HO1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 O2 C8 H7 CONECT O2 2 C7 HO2 CONECT C8 4 C9 C7 C14 H8 CONECT C14 4 C13 C8 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET HCR 75 HETSYN HCR (3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL HETNAM HCR 7-HYDROXYCHOLESTEROL FORMUL HCR C27 H46 O2 RESIDUE HCS 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG HD CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 SD CONECT HXT 1 OXT END HET HCS 17 HETNAM HCS 2-AMINO-4-MERCAPTO-BUTYRIC ACID FORMUL HCS C4 H9 N1 O2 S1 RESIDUE HCX 25 CONECT P 4 O1P O2P O5' HP1 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C4 4 C7 C4' C1' H4 CONECT C7 4 C4 C1' H71 H72 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C4 C5' C3' H4' CONECT C1' 4 C4 C7 C2' H1' CONECT C3' 4 C2' C4' O3' H1 CONECT O3' 2 C3' H3' CONECT H2P 1 O2P CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT HP1 1 P END HET HCX 25 HETNAM HCX (SOUTH) BICYCLO[3.1.0]HEXANE FORMUL HCX C7 H13 O4 P1 RESIDUE HDA 13 CONECT NA 3 C OB CB CONECT C 3 NA O HC CONECT O 1 C CONECT OB 2 NA HOB CONECT CB 4 NA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT HC 1 C CONECT HOB 1 OB CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOD 1 OD2 END HET HDA 13 HETNAM HDA HADACIDIN FORMUL HDA C3 H5 N1 O4 RESIDUE HDB 34 CONECT C01 3 C02 C06 C07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 B CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C01 N09 H071 H072 CONECT B 3 C04 O13 O14 CONECT N09 3 C07 C10 H09 CONECT C10 3 N09 N11 N12 CONECT N11 3 C10 H111 H112 CONECT N12 2 C10 H12 CONECT O13 2 B C15 CONECT O14 2 B C16 CONECT C15 4 O13 C16 C17 H15 CONECT C16 4 O14 C15 H161 H162 CONECT C17 4 C15 O18 H171 H172 CONECT O18 2 C17 H18 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H09 1 N09 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 O18 END HET HDB 34 HETNAM HDB (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BEN HETNAM 2 HDB ZYL)GUANIDINE FORMUL HDB C11 H16 B1 N3 O3 RESIDUE HDC 114 CONECT OAP 2 CAP H10 CONECT CAP 4 OAP C9P CBP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1' CONECT C1' 3 S1P O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O2' C4' H3' CONECT O2' 2 C3' H2' CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' C10 H9'1 H9'2 CONECT C10 4 C9' H101 H102 H103 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CCP 4 CBP O6A H121 H122 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H11 H12 CONECT C4B 4 C5B O4B C3B H4' CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1' CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2 CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HN61 HN62 CONECT C2B 4 C1B O2B C3B H3 CONECT O2B 2 C2B H4 CONECT C3B 4 C4B C2B O3B H5 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O9A O8A O7A CONECT O9A 1 P3B CONECT O8A 2 P3B HO8 CONECT O7A 2 P3B HO7 CONECT H10 1 OAP CONECT H1 1 CAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H2' 1 O2' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H121 1 CCP CONECT H122 1 CCP CONECT HO5 1 O5A CONECT HO2 1 O2A CONECT H11 1 C5B CONECT H12 1 C5B CONECT H4' 1 C4B CONECT H1' 1 C1B CONECT H8 1 C8A CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H3 1 C2B CONECT H4 1 O2B CONECT H5 1 C3B CONECT HO8 1 O8A CONECT HO7 1 O7A END HET HDC 114 HETSYN HDC 3R-HYDROXYDECANOYL-COA HETNAM HDC 3R-HYDROXYDECANOYL-COENZYME A FORMUL HDC C31 H54 N7 O18 P3 S1 RESIDUE HDD 76 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 4 C1D C3D CMD OND CONECT C3D 4 C2D C4D CAD O1D CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 C3D CGD CONECT O2D 1 CGD CONECT OND 2 C2D HND CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HND 1 OND END HET HDD 76 HETSYN HDD HEME HETNAM HDD CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE FORMUL HDD C34 H32 Fe1 N4 O5 RESIDUE HDF 43 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C10 CONECT C5 3 C4A C5A H5 CONECT C5A 3 C5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET HDF 43 HETNAM HDF 8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZ HETNAM 2 HDF AISOALLOXAZINE FORMUL HDF C16 H17 N3 O7 RESIDUE HDI 30 CONECT C12 4 O4 H121 H122 H123 CONECT C11 3 O3 O4 C10 CONECT O3 1 C11 CONECT O4 2 C12 C11 CONECT C10 4 C11 C9 H101 H102 CONECT N1 2 O2 C7 CONECT O2 2 N1 C9 CONECT C9 4 C10 O2 C8 HC9 CONECT C8 4 C9 C7 HC81 HC82 CONECT C7 3 N1 C8 C6 CONECT O1 2 C3 HO1 CONECT C5 3 C6 C4 HC5 CONECT C6 3 C7 C5 C1 CONECT C1 3 C6 C2 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 O1 C2 C4 CONECT C4 3 C5 C3 HC4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC9 1 C9 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HO1 1 O1 CONECT HC5 1 C5 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 END HET HDI 30 HETNAM HDI 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID HETNAM 2 HDI METHYL ESTER FORMUL HDI C12 H13 N1 O4 RESIDUE HDM 81 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT C1A 3 NA C2A CHA CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HP71 HP72 CONECT CBA 4 CAA CGA HP73 HP74 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA CSA CONECT CSA 4 O2A HSA1 HSA2 HSA3 CONECT C3A 3 C2A CMA C4A CONECT CMA 4 C3A HM81 HM82 HM83 CONECT C4A 3 NA C3A CHB CONECT CHB 3 C4A C1B HDM CONECT C1B 3 CHB NB C2B CONECT NB 3 FE C1B C4B CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HM11 HM12 HM13 CONECT C3B 3 C2B CAB C4B CONECT CAB 3 C3B CBB HV2A CONECT CBB 3 CAB HV2C HV2T CONECT C4B 3 NB C3B CHC CONECT CHC 3 C4B C1C HAM CONECT C1C 3 CHC NC C2C CONECT NC 3 FE C1C C4C CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HM31 HM32 HM33 CONECT C3C 3 C2C CAC C4C CONECT CAC 3 C3C CBC HV4A CONECT CBC 3 CAC HV4C HV4T CONECT C4C 3 NC C3C CHD CONECT CHD 3 C4C C1D HBM CONECT C1D 3 CHD ND C2D CONECT ND 3 FE C1D C4D CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HM51 HM52 HM53 CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D CHA CONECT CHA 3 C1A C4D HGM CONECT CAD 4 C3D CBD HP61 HP62 CONECT CBD 4 CAD CGD HP63 HP64 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CSD CONECT CSD 4 O2D HSD1 HSD2 HSD3 CONECT HP71 1 CAA CONECT HP72 1 CAA CONECT HP73 1 CBA CONECT HP74 1 CBA CONECT HSA1 1 CSA CONECT HSA2 1 CSA CONECT HSA3 1 CSA CONECT HM81 1 CMA CONECT HM82 1 CMA CONECT HM83 1 CMA CONECT HDM 1 CHB CONECT HM11 1 CMB CONECT HM12 1 CMB CONECT HM13 1 CMB CONECT HV2A 1 CAB CONECT HV2C 1 CBB CONECT HV2T 1 CBB CONECT HAM 1 CHC CONECT HM31 1 CMC CONECT HM32 1 CMC CONECT HM33 1 CMC CONECT HV4A 1 CAC CONECT HV4C 1 CBC CONECT HV4T 1 CBC CONECT HBM 1 CHD CONECT HM51 1 CMD CONECT HM52 1 CMD CONECT HM53 1 CMD CONECT HGM 1 CHA CONECT HP61 1 CAD CONECT HP62 1 CAD CONECT HP63 1 CBD CONECT HP64 1 CBD CONECT HSD1 1 CSD CONECT HSD2 1 CSD CONECT HSD3 1 CSD END HET HDM 81 HETNAM HDM DIMETHYL PROPIONATE ESTER HEME FORMUL HDM C36 H36 Fe1 N4 O4 RESIDUE HDN 7 CONECT N1 2 N2 HN1 CONECT N2 2 N1 C1 CONECT C1 4 N2 H11 H12 H13 CONECT HN1 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET HDN 7 HETNAM HDN METHYLHYDRAZINE FORMUL HDN C1 H4 N2 RESIDUE HDP 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5B CONECT C5B 4 O5' C4' H5'1 H5'' CONECT C4' 4 C5B C3' C5' H4' CONECT C1' 4 N1 C2' C6' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H51 H52 H53 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5'1 1 C5B CONECT H5'' 1 C5B CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HOP3 1 OP3 END HET HDP 39 HETNAM HDP [(1S,6S)-6-HYDROXY-4-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYR HETNAM 2 HDP IMIDIN-1(2H)-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PH HETNAM 3 HDP OSPHATE FORMUL HDP C12 H17 N2 O7 P1 RESIDUE HDS 54 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT S1 4 C1 O1S O2S O3S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O3S 2 S1 HOS3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HOS3 1 O3S END HET HDS 54 HETNAM HDS 1-HEXADECANOSULFONIC ACID FORMUL HDS C16 H34 O3 S1 RESIDUE HDT 40 CONECT C22 3 C17 C21 H22 CONECT N1 3 C2 C6 C9 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 C5 N7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 N15 CONECT C9 3 N1 C10 C8 CONECT C8 3 C9 N7 H8 CONECT C12 3 C11 N13 H12 CONECT C17 3 C22 C18 N16 CONECT C14 3 N15 N16 N13 CONECT N15 2 C10 C14 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 S23 C21 CONECT O26 1 S23 CONECT S23 4 C20 O26 O25 N24 CONECT O25 1 S23 CONECT N24 3 S23 H241 H242 CONECT C21 3 C22 C20 H21 CONECT N16 3 C17 C14 H16 CONECT N13 2 C12 C14 CONECT N7 2 C6 C8 CONECT H22 1 C22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H21 1 C21 CONECT H16 1 N16 END HET HDT 40 HETNAM HDT 4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]BE HETNAM 2 HDT NZENESULFONAMIDE FORMUL HDT C17 H14 N6 O2 S1 RESIDUE HDU 33 CONECT O20 1 C18 CONECT C18 3 O20 C19 N17 CONECT C19 4 C18 H191 H192 H193 CONECT N17 3 C18 C15 H17 CONECT C15 3 N17 N16 N14 CONECT N16 2 C15 C11 CONECT N14 2 C15 C13 CONECT C13 3 N14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 N16 C12 C7 CONECT C7 3 C11 N6 C9 CONECT N6 3 C7 C5 C1 CONECT C5 3 N6 N8 C4 CONECT N8 2 C5 C9 CONECT C9 3 C7 N8 C10 CONECT C10 4 C9 H101 H102 H103 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 N6 C2 H1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 N17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET HDU 33 HETNAM HDU N-[4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-2-PYRIMIDINYL HETNAM 2 HDU ]ACETAMIDE FORMUL HDU C14 H13 N5 O1 RESIDUE HDY 57 CONECT C10 4 C9 H101 H102 H103 CONECT C9 3 C10 N8 C7 CONECT N8 2 C9 C5 CONECT C5 3 N8 C4 N6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT N6 3 C5 C1 C7 CONECT C1 3 C2 N6 H1 CONECT C7 3 C9 N6 C11 CONECT C11 3 C7 C12 N16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT N16 2 C11 C15 CONECT C15 3 N14 N16 N17 CONECT N17 3 C15 C18 H17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 O24 CONECT O24 2 C21 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 O31 C27 H26 CONECT O31 2 C26 H31 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C30 C29 CONECT C30 4 N28 H301 H302 H303 CONECT C29 4 N28 H291 H292 H293 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H31 1 O31 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET HDY 57 HETNAM HDY 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRID HETNAM 2 HDY IN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL FORMUL HDY C23 H26 N6 O2 RESIDUE HDZ 2 CONECT N6A 1 N6B CONECT N6B 1 N6A END HET HDZ 2 HETNAM HDZ NITROGEN MOLECULE FORMUL HDZ N2 RESIDUE HE1 29 CONECT P1 4 O1 O2 O3 C1 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT C1 3 P1 C2 H1 CONECT C2 3 C1 C4 H2 CONECT C3 4 C4 S1 H31 H32 CONECT C4 4 C2 C3 H41 H42 CONECT S1 2 C3 C8 CONECT OH 2 C7 HO7 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 OH C6 C8 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO7 1 OH CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 END HET HE1 29 HETNAM HE1 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID FORMUL HE1 C10 H13 O4 P1 S1 RESIDUE HE2 21 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAF HAG1 HAG2 CONECT CAF 4 CAG CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET HE2 21 HETNAM HE2 HEXAN-1-OL FORMUL HE2 C6 H14 O1 RESIDUE HE3 51 CONECT C9 4 C8 H91 H92 H93 CONECT C8 4 C9 O9 C2 H8 CONECT O9 2 C8 HO9 CONECT C2 4 C8 N4' N3 S1 CONECT N4' 3 C2 C4' H4' CONECT C4' 3 N4' N3' C5' CONECT N3' 2 C4' C2' CONECT C2' 3 N3' CM2 N1' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N1' 2 C2' C6' CONECT C6' 3 N1' C5' H6' CONECT C5' 3 C4' C6' C7' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C2 C7' C4 CONECT C4 3 N3 CM4 C5 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C5 3 C4 C6 S1 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O2A O3A O1A CONECT O2A 2 PA H2A CONECT O3A 1 PA CONECT O1A 2 PA PB CONECT PB 4 O1A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 2 PB H2B CONECT O3B 1 PB CONECT S1 2 C2 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H4' 1 N4' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2A 1 O2A CONECT H1B 1 O1B CONECT H2B 1 O2B END HET HE3 51 HETSYN HE3 2-{(9AS)-9A-[(1S)-1-HYDROXYETHYL]-2,7-DIMETHYL-9A,10-DI HETSYN 2 HE3 HYDRO-5H-PYRIMIDO[4,5-D][1,3]THIAZOLO[3,2-A]PYRIMIDIN-8 HETSYN 3 HE3 -YL}ETHYL TRIHYDROGEN DIPHOSPHATE HETNAM HE3 2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE FORMUL HE3 C14 H22 N4 O8 P2 S1 RESIDUE HE4 24 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAH HAG1 HAG2 CONECT CAH 4 CAG CAF HAH1 HAH2 CONECT CAF 4 CAH CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET HE4 24 HETNAM HE4 HEPTAN-1-OL FORMUL HE4 C7 H16 O1 RESIDUE HE5 75 CONECT O1A 1 CGA CONECT CGA 3 O1A O2A CBA CONECT O2A 2 CGA C40 CONECT C40 4 O2A H401 H402 H403 CONECT CBA 4 CGA CAA HBA1 HBA2 CONECT CAA 4 CBA C2A HAA1 HAA2 CONECT C2A 3 CAA C1A C3A CONECT C1A 3 C2A CHA NA CONECT CHA 3 C1A C4D HHA CONECT C3A 3 C2A CMA C4A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C4A 3 C3A NA CHB CONECT NA 3 C1A C4A ZN CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB C2B NB CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B CAB C4B H3B CONECT CAB 4 C3B HAB1 HAB2 HAB3 CONECT NB 3 C1B ZN C4B CONECT ZN 4 NA NB ND NC CONECT ND 3 ZN C4D C1D CONECT C4D 3 CHA ND C3D CONECT C4B 3 C3B NB CHC CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C HAC1 HAC2 HAC3 CONECT NC 3 ZN C1C C4C CONECT C4C 3 C3C NC CHD CONECT CHD 3 C4C C1D HHD CONECT C1D 3 ND CHD C2D CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD C41 CONECT C41 4 O2D H411 H412 H413 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HHA 1 CHA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HHB 1 CHB CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B 1 C3B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET HE5 75 HETSYN HE5 ZND-DME HETNAM HE5 ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER FORMUL HE5 C32 H34 N4 O4 Zn1 RESIDUE HE6 61 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4B HHA CONECT C4D 3 ND CHC C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4C HHB CONECT C4A 3 NA CHD C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C4D C1C HHC CONECT C4B 3 NB CHA C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C4A C1D HHD CONECT C4C 3 NC CHB C3C CONECT C2A 3 C1A CMA C3A CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT C3A 3 C4A C2A CAA CONECT CAA 3 C3A O1A O2A CONECT O1A 1 CAA CONECT O2A 2 CAA H2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CNB CONECT CNB 4 C3B HNB1 HNB2 HNB3 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CNC CONECT CNC 4 C3C HNC1 HNC2 HNC3 CONECT C2D 3 C1D C3D CAD CONECT CMD 4 C3D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CMD CONECT CAD 3 C2D O1D O2D CONECT O1D 1 CAD CONECT O2D 2 CAD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HNB1 1 CNB CONECT HNB2 1 CNB CONECT HNB3 1 CNB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HNC1 1 CNC CONECT HNC2 1 CNC CONECT HNC3 1 CNC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT H2D 1 O2D END HET HE6 61 HETNAM HE6 6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN FORMUL HE6 C28 H24 Fe1 N4 O4 RESIDUE HE7 55 CONECT OAB 1 CAR CONECT CAR 3 OAB OAC CAI CONECT OAC 2 CAR HOAC CONECT CAI 4 CAR CAK HAI1 HAI2 CONECT CAK 4 CAI CAV HAK1 HAK2 CONECT CAV 3 CAK OAE OAQ CONECT OAE 1 CAV CONECT OAQ 2 CAV CAW CONECT CAW 4 OAQ CBA CAM HAW CONECT CBA 4 CAW CAA CAZ CAP CONECT CAA 4 CBA HAA1 HAA2 HAA3 CONECT CAM 4 CAW CAO HAM1 HAM2 CONECT CAO 4 CAM CAZ HAO1 HAO2 CONECT CAZ 4 CBA CAO CAY HAZ CONECT CAY 4 CAZ CAX CAL HAY CONECT CAX 4 CAY CAN CAU HAX CONECT CAN 4 CAX CAP HAN1 HAN2 CONECT CAP 4 CBA CAN HAP1 HAP2 CONECT CAL 4 CAY CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAT HAJ1 HAJ2 CONECT CAT 3 CAJ CAU CAH CONECT CAU 3 CAX CAT CAG CONECT CAH 3 CAT CAS HAH CONECT CAS 3 CAH OAD CAF CONECT OAD 2 CAS HOAD CONECT CAF 3 CAS CAG HAF CONECT CAG 3 CAU CAF HAG CONECT HOAC 1 OAC CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAW 1 CAW CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH 1 CAH CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG END HET HE7 55 HETSYN HE7 1,3,5(10)-Estratrien-3-[(17beta)-diol]-17-hemisuccinate HETSYN 2 HE7 ; (17beta-Estradiol)-17-hemisuccinate HETNAM HE7 4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17- HETNAM 2 HE7 yl]oxy}-4-oxobutanoic acid FORMUL HE7 C22 H28 O5 RESIDUE HEA 116 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 3 C3A OMA HMA CONECT OMA 1 CMA CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B C11 CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT C11 4 C3B O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C26 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C27 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C15 H261 H262 H263 CONECT C27 4 C19 H271 H272 H273 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET HEA 116 HETNAM HEA HEME-A FORMUL HEA C49 H56 Fe1 N4 O6 RESIDUE HEB 77 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HEB 77 HETSYN HEB HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CO HETSYN 2 HEB NTAINING FE) HETNAM HEB HEME B/C FORMUL HEB C34 H34 Fe1 N4 O4 RESIDUE HEC 77 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HEC 77 HETNAM HEC HEME C FORMUL HEC C34 H34 Fe1 N4 O4 RESIDUE HED 18 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 S3 H21 H22 CONECT S3 2 C2 S4 CONECT S4 2 S3 C5 CONECT C5 4 S4 C6 H51 H52 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET HED 18 HETNAM HED 2-HYDROXYETHYL DISULFIDE FORMUL HED C4 H10 O2 S2 RESIDUE HEE 31 CONECT C1 4 C2 P H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P C1' CONECT O3P 2 P HOP3 CONECT C1' 4 O2P C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HOP3 1 O3P CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET HEE 31 HETNAM HEE N-HEXYLPHOSPHONATE ETHYL ESTER FORMUL HEE C8 H19 O3 P1 RESIDUE HEF 37 CONECT N1 3 C2 C6 CM CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 N1 C5 S' CONECT CM5 4 C5 HM51 HM52 HM53 CONECT CM 4 N1 OM HM1 HM2 CONECT OM 2 CM CE1 CONECT CE1 4 OM CE2 HE11 HE12 CONECT CE2 4 CE1 OE HE21 HE22 CONECT OE 2 CE2 HOE CONECT S' 2 C6 C1' CONECT C1' 3 S' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN3 1 N3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HOE 1 OE CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET HEF 37 HETNAM HEF 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE FORMUL HEF C14 H16 N2 O4 S1 RESIDUE HEG 75 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HEG 75 HETNAM HEG PROTOPORPHYRIN IX CONTAINING MG FORMUL HEG C34 H32 Mg1 N4 O4 2+ RESIDUE HEH 106 CONECT CCB 3 O1 C4A CCA CONECT O1 2 CCB C2 CONECT C2 3 O1 C3 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 CCB C4 C5 CONECT C5 3 C4A C13 C6 CONECT C13 4 C5 HMA1 HMA2 HMA3 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 C7 CCA CONECT C7 3 C6A O7C C7A CONECT O7C 1 C7 CONECT C7A 3 C7 C8 CBA CONECT C8 3 C7A C9 C6E CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C6F CONECT C11 3 C10 O11 CBA CONECT O11 2 C11 H11D CONECT CBA 3 C7A C11 C12 CONECT CCA 3 CCB C6A C12 CONECT C12 3 CBA CCA OCC CONECT OCC 1 C12 CONECT C6E 4 C8 O1E C5E HE6' CONECT O1E 2 C6E C2E CONECT C2E 4 O1E C1X C3E HE2' CONECT C1X 4 C2E HM11 HM12 HM13 CONECT C3E 4 C2E O3E C4E HE3' CONECT O3E 2 C3E H3E CONECT C4E 4 C3E N4E C5E HE4' CONECT N4E 4 C4E C2X C3X HNE CONECT C2X 4 N4E HG21 HG22 HG23 CONECT C3X 4 N4E HG31 HG32 HG33 CONECT C5E 4 C6E C4E H5E HE5' CONECT C6F 4 C10 O1F C5F HF6' CONECT O1F 2 C6F C2F CONECT C2F 4 O1F C1A C3F HF2' CONECT C1A 4 C2F HM71 HM72 HM73 CONECT C3F 4 C2F O3F C4F HF3' CONECT O3F 2 C3F H3F CONECT C4F 4 C3F N4F C1C C5F CONECT N4F 4 C4F C5X C1B HNF CONECT C5X 4 N4F HK51 HK52 HK53 CONECT C1B 4 N4F HK61 HK62 HK63 CONECT C1C 4 C4F HM41 HM42 HM43 CONECT C5F 4 C6F C4F H5F HF5' CONECT C14 4 C2 O14 C15 C16 CONECT O14 2 C14 C16 CONECT C15 4 C14 HMB1 HMB2 HMB3 CONECT C16 4 C14 O14 C17 H16 CONECT C17 4 C16 O17 C18 H17 CONECT O17 2 C17 C18 CONECT C18 4 C17 O17 C19 H18 CONECT C19 4 C18 HMC1 HMC2 HMC3 CONECT H3 1 C3 CONECT HMA1 1 C13 CONECT HMA2 1 C13 CONECT HMA3 1 C13 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11D 1 O11 CONECT HE6' 1 C6E CONECT HE2' 1 C2E CONECT HM11 1 C1X CONECT HM12 1 C1X CONECT HM13 1 C1X CONECT HE3' 1 C3E CONECT H3E 1 O3E CONECT HE4' 1 C4E CONECT HNE 1 N4E CONECT HG21 1 C2X CONECT HG22 1 C2X CONECT HG23 1 C2X CONECT HG31 1 C3X CONECT HG32 1 C3X CONECT HG33 1 C3X CONECT H5E 1 C5E CONECT HE5' 1 C5E CONECT HF6' 1 C6F CONECT HF2' 1 C2F CONECT HM71 1 C1A CONECT HM72 1 C1A CONECT HM73 1 C1A CONECT HF3' 1 C3F CONECT H3F 1 O3F CONECT HNF 1 N4F CONECT HK51 1 C5X CONECT HK52 1 C5X CONECT HK53 1 C5X CONECT HK61 1 C1B CONECT HK62 1 C1B CONECT HK63 1 C1B CONECT HM41 1 C1C CONECT HM42 1 C1C CONECT HM43 1 C1C CONECT H5F 1 C5F CONECT HF5' 1 C5F CONECT HMB1 1 C15 CONECT HMB2 1 C15 CONECT HMB3 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HMC1 1 C19 CONECT HMC2 1 C19 CONECT HMC3 1 C19 END HET HEH 106 HETNAM HEH HEDAMYCIN FORMUL HEH C41 H52 N2 O11 2+ RESIDUE HEL 54 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 C24 C25 CONECT C3 4 C2 N4 C26 H3 CONECT N4 3 C3 C5 C7 CONECT C5 4 S1 N4 C6 H5 CONECT C6 4 C5 C7 N8 H6 CONECT C7 3 N4 C6 O29 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 N19 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 1 C16 CONECT N19 3 C15 C20 H19 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 N23 H221 H222 CONECT N23 4 C22 H231 H232 H233 CONECT C24 4 C2 H241 H242 H243 CONECT C25 4 C2 H251 H252 H253 CONECT C26 3 C3 O27 O28 CONECT O27 1 C26 CONECT O28 1 C26 CONECT O29 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H233 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET HEL 54 HETNAM HEL (2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTAN HETNAM 2 HEL OYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0 HETNAM 3 HEL ]HEPTANE-2-CARBOXYLATE FORMUL HEL C17 H25 N4 O7 S1 1- RESIDUE HEM 75 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HEM 75 HETSYN HEM HEME HETNAM HEM PROTOPORPHYRIN IX CONTAINING FE FORMUL HEM C34 H32 Fe1 N4 O4 RESIDUE HEN 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 HC6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 2 P HP1O CONECT OP2 1 P CONECT OP3 2 P HP3O CONECT N4A 2 C4A CAI CONECT CAI 3 N4A CBC CBI CONECT CBC 3 CAI O2B O3B CONECT O2B 2 CBC H2BO CONECT O3B 1 CBC CONECT CBI 3 CAI CGI HBIC CONECT CGI 3 CBI CEI HGIC CONECT CEI 4 CGI PG HCE1 HCEC CONECT PG 4 CEI OG1 OG2 OG3 CONECT OG1 2 PG HG1O CONECT OG2 2 PG HG2O CONECT OG3 1 PG CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HC6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP1O 1 OP1 CONECT HP3O 1 OP3 CONECT H2BO 1 O2B CONECT HBIC 1 CBI CONECT HGIC 1 CGI CONECT HCE1 1 CEI CONECT HCEC 1 CEI CONECT HG1O 1 OG1 CONECT HG2O 1 OG2 END HET HEN 45 HETNAM HEN 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 HEN LMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID FORMUL HEN C13 H18 N2 O10 P2 RESIDUE HEO 117 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HA1 HA2 HA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B C11 CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT C11 4 C3B O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C26 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C27 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C15 H261 H262 H263 CONECT C27 4 C19 H271 H272 H273 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HA1 1 CMA CONECT HA2 1 CMA CONECT HA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET HEO 117 HETNAM HEO HEME O FORMUL HEO C49 H58 Fe1 N4 O5 2+ RESIDUE HEP 45 CONECT C1 4 C2 N1 P H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C6 3 C7 C11 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 O3P CONECT C12 3 C14 O4 N1 CONECT C13 4 C14 C15 H131 H132 CONECT C14 4 C12 C13 H141 H142 CONECT C15 3 C13 O5 O6 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C11 P CONECT O4 1 C12 CONECT O5 1 C15 CONECT O6 2 C15 HO6 CONECT N1 3 C1 C12 HN1 CONECT P 4 C1 O1P O2P O3P CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HOP2 1 O2P CONECT HO6 1 O6 CONECT HN1 1 N1 END HET HEP 45 HETNAM HEP PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE FORMUL HEP C15 H22 N1 O6 P1 RESIDUE HEQ 96 CONECT C32 4 C1 H321 H322 H323 CONECT C1 4 C32 C31 C2 C6 CONECT C31 4 C1 H311 H312 H313 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C33 C6 CONECT C33 4 C5 H331 H332 H333 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C7 C9 HC81 CONECT C9 3 C8 C34 C10 CONECT C34 4 C9 H341 H342 H343 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C35 C14 CONECT C35 4 C13 H351 H352 H353 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C36 C19 CONECT C36 4 C18 H361 H362 H363 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C37 C23 CONECT C37 4 C22 H371 H372 H373 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C38 C27 CONECT C38 4 C26 H381 H382 H383 CONECT C27 3 C26 O27 C28 CONECT O27 1 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 C40 C39 CONECT C40 4 C30 H401 H402 H403 CONECT C39 4 C30 H391 H392 H393 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HO31 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET HEQ 96 HETSYN HEQ 3-HYDROXYECHINENONE HETNAM HEQ 3-[18-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEX-1-ENYL)-3,7,1 HETNAM 2 HEQ 2,16-TETRAMETHYL-OCTADECA-1,3,5,7,9,11,13,15, 17-NONAEN HETNAM 3 HEQ YL]-2,4,4-TRIMETHYL-CYCLOHEX-2-ENONE FORMUL HEQ C40 H54 O2 RESIDUE HES 77 CONECT ZN 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 ZN C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 ZN C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 ZN C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 ZN C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HES 77 HETNAM HES ZINC SUBSTITUTED HEME C FORMUL HES C34 H34 N4 O4 Zn1 RESIDUE HET 64 CONECT N9A 3 C8A C4A C1A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A CR1 H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A CS1 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C1A 4 N9A CT0 H1A1 H1A2 CONECT CT0 4 C1A CT1 HT01 HT02 CONECT CT1 3 CT0 CT2 CT6 CONECT CT2 3 CT1 CT3 HT2 CONECT CT3 3 CT2 CT4 HT3 CONECT CT4 3 CT3 CT5 HT4 CONECT CT5 3 CT4 CT6 OH CONECT CT6 3 CT1 CT5 HT6 CONECT OH 2 CT5 HOH CONECT CR1 3 N6A CR2 CR6 CONECT CR2 3 CR1 CR3 HR2 CONECT CR3 3 CR2 CR4 HR3 CONECT CR4 3 CR3 CR5 PA CONECT CR5 3 CR4 CR6 HR5 CONECT CR6 3 CR1 CR5 HR6 CONECT PA 4 CR4 OA1 CA2 CA3 CONECT OA1 1 PA CONECT CA2 4 PA HA21 HA22 HA23 CONECT CA3 4 PA HA31 HA32 HA33 CONECT CS1 4 C2A CS2 CS5 HS1 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 4 CS3 CS5 HS41 HS42 CONECT CS5 4 CS1 CS4 HS51 HS52 CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT HT01 1 CT0 CONECT HT02 1 CT0 CONECT HT2 1 CT2 CONECT HT3 1 CT3 CONECT HT4 1 CT4 CONECT HT6 1 CT6 CONECT HOH 1 OH CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR5 1 CR5 CONECT HR6 1 CR6 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 CONECT HS1 1 CS1 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS41 1 CS4 CONECT HS42 1 CS4 CONECT HS51 1 CS5 CONECT HS52 1 CS5 END HET HET 64 HETNAM HET 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AM HETNAM 2 HET INO}-9H-PURIN-9-YL)ETHYL]PHENOL FORMUL HET C26 H30 N5 O2 P1 RESIDUE HEU 40 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C7 C4 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 C7 O9 H81 H82 CONECT O9 2 C8 H9 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 O9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET HEU 40 HETNAM HEU 3-(2-HYDROXYETHYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL HEU C11 H17 N2 O9 P1 RESIDUE HEV 77 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 3 C2B CM2 HMB CONECT CM1 3 CMC HM11 HM12 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 3 CM1 C2C HMC CONECT CM2 3 CMB HM21 HM22 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB 1 CMB CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC 1 CMC CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HEV 77 HETSYN HEV 1,3-DEDIMETHYL-1,3-DIVINYL HEME HETNAM HEV 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC HETNAM 2 HEV ACID FERROUS COMPLEX FORMUL HEV C36 H32 Fe1 N4 O4 RESIDUE HEX 20 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET HEX 20 HETNAM HEX HEXANE FORMUL HEX C6 H14 RESIDUE HEY 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT N4A 3 C4A CAI H4A CONECT CAI 3 N4A CBC CBI CONECT CBC 3 CAI O2B O3B CONECT O2B 2 CBC H2B CONECT O3B 1 CBC CONECT CBI 3 CAI CGI HBI CONECT CGI 4 CBI CEI HGI1 HGI2 CONECT CEI 4 CGI PG HEI1 HEI2 CONECT PG 4 CEI OG1 OG2 OG3 CONECT OG1 1 PG CONECT OG2 2 PG HG2 CONECT OG3 2 PG HG3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT H4A 1 N4A CONECT H2B 1 O2B CONECT HBI 1 CBI CONECT HGI1 1 CGI CONECT HGI2 1 CGI CONECT HEI1 1 CEI CONECT HEI2 1 CEI CONECT HG2 1 OG2 CONECT HG3 1 OG3 END HET HEY 47 HETNAM HEY (2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PY HETNAM 2 HEY RIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID FORMUL HEY C13 H20 N2 O10 P2 RESIDUE HEZ 22 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET HEZ 22 HETNAM HEZ HEXANE-1,6-DIOL FORMUL HEZ C6 H14 O2 RESIDUE HF1 29 CONECT P1 4 O3 O1 O2 C1 CONECT O3 1 P1 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT C2 3 C4 C1 H2 CONECT C3 4 S1 C4 H31 H32 CONECT C9 3 C8 C10 H9 CONECT C8 3 C9 C7 S1 CONECT C7 3 C8 OH C6 CONECT OH 2 C7 HO7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 H5 CONECT C10 3 C9 C5 F CONECT F 1 C10 CONECT S1 2 C3 C8 CONECT C4 4 C2 C3 H41 H42 CONECT C1 3 P1 C2 H1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H9 1 C9 CONECT HO7 1 OH CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1 1 C1 END HET HF1 29 HETNAM HF1 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID FORMUL HF1 C10 H12 F1 O4 P1 S1 RESIDUE HF3 26 CONECT OB3 2 HFB HB31 CONECT OB1 2 HFB HB11 CONECT OB2 2 HFB HB21 CONECT O00 3 HFA HFB HFC CONECT OAB 2 HFA HFB CONECT OAC 2 HFA HFC CONECT OA2 2 HFA HA21 CONECT OA1 2 HFA HA11 CONECT OBC 2 HFB HFC CONECT OC1 2 HFC HC11 CONECT OC2 2 HFC HC21 CONECT P 4 O1 O2 O3 O4 CONECT O1 2 HFA P CONECT O2 2 HFB P CONECT O3 2 HFC P CONECT O4 1 P CONECT HB31 1 OB3 CONECT HB11 1 OB1 CONECT HB21 1 OB2 CONECT HA21 1 OA2 CONECT HA11 1 OA1 CONECT HC11 1 OC1 CONECT HC21 1 OC2 END HET HF3 26 HETNAM HF3 SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3 FORMUL HF3 H7 Hf3 O15 P1 RESIDUE HF5 38 CONECT OBD 2 HFB HFD CONECT O00 3 HFA HFB HFC CONECT OAB 2 HFA HFB CONECT OAC 2 HFA HFC CONECT OAD 2 HFA HFD CONECT OAE 2 HFA HFE CONECT OA1 2 HFA HA11 CONECT OBC 2 HFB HFC CONECT OB1 2 HFB HB11 CONECT OB2 2 HFB HB21 CONECT OB3 2 HFB HB31 CONECT OCD 2 HFC HFD CONECT OC1 2 HFC HC11 CONECT OC2 2 HFC HC21 CONECT ODE 2 HFD HFE CONECT OD1 2 HFD HD11 CONECT OD2 2 HFD HD21 CONECT OE1 2 HFE HE11 CONECT OE2 2 HFE HE21 CONECT OE3 2 HFE HE31 CONECT OE4 2 HFE HE41 CONECT HA11 1 OA1 CONECT HB11 1 OB1 CONECT HB21 1 OB2 CONECT HB31 1 OB3 CONECT HC11 1 OC1 CONECT HC21 1 OC2 CONECT HD11 1 OD1 CONECT HD21 1 OD2 CONECT HE11 1 OE1 CONECT HE21 1 OE2 CONECT HE31 1 OE3 CONECT HE41 1 OE4 END HET HF5 38 HETNAM HF5 HF OXO CLUSTER HF5 FORMUL HF5 H12 Hf5 O21 RESIDUE HFA 22 CONECT OA 2 CA HOA CONECT CA 4 OA C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT HOA 1 OA CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET HFA 22 HETNAM HFA ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID FORMUL HFA C9 H10 O3 RESIDUE HFL 27 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O8 CONECT O7 2 C1 H7 CONECT O8 2 C6 H8 CONECT O9 2 C2 C15 CONECT C10 3 C4 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 O13 O14 H12 CONECT O13 2 C12 H13 CONECT O14 2 C12 H14 CONECT C15 4 O9 H151 H152 H153 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 O7 CONECT H8 1 O8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET HFL 27 HETNAM HFL 5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL FORMUL HFL C10 H12 O5 RESIDUE HFM 75 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C1D C4D CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B OAB HAB CONECT OAB 2 CAB HOB CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 4 C2C C4C CAC H3C3 CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HOB 1 OAB CONECT H3C3 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HFM 75 HETNAM HFM 2-FORMYL-PROTOPORPHRYN IX FORMUL HFM C33 H32 Fe1 N4 O5 RESIDUE HFP 53 CONECT P 4 O1P O2P O3P C1 CONECT O1P 1 P CONECT O2P 2 P HO2 CONECT O3P 2 P HO3 CONECT C1 4 P O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT HO2 1 O2P CONECT HO3 1 O3P CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET HFP 53 HETNAM HFP ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID FORMUL HFP C15 H33 O4 P1 RESIDUE HFS 38 CONECT O1 2 C1 HO1 CONECT C1 3 O1 N1 C9 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 S1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C4 C8 CONECT S1 4 C5 O2 O3 N2 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N2 3 S1 C10 C14 CONECT C10 4 N2 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N3 H121 H122 CONECT N3 3 C12 C13 HN3 CONECT C13 4 N3 C14 H131 H132 CONECT C14 4 N2 C13 H141 H142 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN3 1 N3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET HFS 38 HETSYN HFS HYDROXYFASUDIL HETNAM HFS 1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE FORMUL HFS C14 H17 N3 O3 S1 RESIDUE HFT 31 CONECT F1 1 C7 CONECT C7 4 F1 F2 F3 C3 CONECT F2 1 C7 CONECT F3 1 C7 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 O2 O1 CONECT O2 1 N1 CONECT O1 1 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 N9 CONECT N9 3 C1 C10 HN9 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 C13 O11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT O11 2 C11 H11 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H11 1 O11 END HET HFT 31 HETSYN HFT 2-HYDROXY-2-METHYL-N-(4-NITRO-3-(TRIFLUOROMETHYL)PHENYL HETSYN 2 HFT )PROPANAMIDE; HYDROXYNIPHTHOLIDE HETNAM HFT HYDROXYFLUTAMIDE FORMUL HFT C11 H11 F3 N2 O4 RESIDUE HFV 49 CONECT O20 1 C1 CONECT C1 3 O20 O19 C2 CONECT O19 2 C1 H19 CONECT C2 4 C1 N14 C3 H2 CONECT N14 3 C2 H141 H142 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 O15 N11 CONECT O15 1 C10 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C16 C13 H12 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT C13 3 C12 O18 N29 CONECT O18 1 C13 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 F24 F25 F26 CONECT F24 1 C37 CONECT F25 1 C37 CONECT F26 1 C37 CONECT C33 4 C32 F21 F23 F22 CONECT F21 1 C33 CONECT F23 1 C33 CONECT F22 1 C33 CONECT H19 1 O19 CONECT H2 1 C2 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H43 1 O43 CONECT H32 1 C32 END HET HFV 49 HETNAM HFV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-L-3,3,3,3',3', HETNAM 2 HFV 3'-HEXAFLUOROVALINE FORMUL HFV C14 H19 F6 N3 O6 S1 RESIDUE HG 1 END HET HG 1 HETNAM HG MERCURY (II) ION FORMUL HG Hg1 2+ RESIDUE HG2 3 CONECT HG 2 BR1 BR2 CONECT BR1 1 HG CONECT BR2 1 HG END HET HG2 3 HETNAM HG2 DIBROMOMERCURY FORMUL HG2 Br2 Hg1 RESIDUE HG9 60 CONECT C9 4 C12 C1 H91 H92 CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 C21 H181 H182 CONECT C21 4 C18 C24 H211 H212 CONECT C24 4 C21 C27 H241 H242 CONECT C27 4 C24 C30 H271 H272 CONECT C30 3 C27 N33 O34 CONECT N33 3 C30 C35 C36 CONECT O34 1 C30 CONECT C35 4 N33 C60 H351 H352 CONECT C36 4 N33 C37 H361 H362 CONECT C37 4 C36 C40 O47 H37 CONECT C40 4 C37 C41 O49 H40 CONECT C41 4 C40 C42 O51 H41 CONECT C42 4 C41 C43 O53 H42 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 H44 CONECT O47 2 C37 H47 CONECT O49 2 C40 H49 CONECT O51 2 C41 H51 CONECT O53 2 C42 H53 CONECT C60 4 C35 O63 H601 H602 CONECT O63 2 C60 H63 CONECT C1 4 C9 H11 H12 H13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 O44 CONECT H47 1 O47 CONECT H49 1 O49 CONECT H51 1 O51 CONECT H53 1 O53 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H63 1 O63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET HG9 60 HETSYN HG9 HG9A-9, NONANOYL-N-HYDROXYETHYLGLUCAMIDE HETNAM HG9 1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL FORMUL HG9 C17 H35 N1 O7 RESIDUE HGA 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD OZ2 HNE CONECT OZ2 2 NE2 HOZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HNE 1 NE2 CONECT HOZ 1 OZ2 CONECT HXT 1 OXT END HET HGA 21 HETNAM HGA GLUTAMINE HYDROXAMATE FORMUL HGA C5 H10 N2 O4 RESIDUE HGB 17 CONECT C1 3 O1 O2 C2 CONECT C3 3 C5 C2 HC3 CONECT C5 3 C3 C7 HC5 CONECT C7 3 C5 HG C6 CONECT HG 2 C7 O3 CONECT C6 3 C7 C4 HC6 CONECT C4 3 C6 C2 HC4 CONECT O1 2 C1 HO11 CONECT O2 1 C1 CONECT O3 2 HG HO31 CONECT C2 3 C1 C3 C4 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC4 1 C4 CONECT HO11 1 O1 CONECT HO31 1 O3 END HET HGB 17 HETNAM HGB 4-(HYDROXYMERCURY)BENZOIC ACID FORMUL HGB C7 H6 Hg1 O3 RESIDUE HGC 5 CONECT HG 1 C1 CONECT C1 4 HG H1 H2 H3 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 END HET HGC 5 HETNAM HGC METHYL MERCURY ION FORMUL HGC C1 H3 Hg1 1+ RESIDUE HGI 3 CONECT HG 2 I1 I2 CONECT I1 1 HG CONECT I2 1 HG END HET HGI 3 HETSYN HGI MERCURY DIIODIDE HETNAM HGI MERCURY (II) IODIDE FORMUL HGI Hg1 I2 RESIDUE HGP 125 CONECT O11 1 C11 CONECT C11 3 O11 C12 O3 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT O3 2 C11 C3 CONECT C3 4 O3 C2 H31 H32 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1 O4 O5 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C42 H401 H402 CONECT C42 4 C40 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C9 H441 H442 CONECT O1 2 P HO1 CONECT O4 1 P CONECT O5 2 P C4 CONECT C4 4 O5 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 4 C5 C6 C7 C8 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 C44 H91 H92 H93 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET HGP 125 HETNAM HGP (1-HEXADECANOYL-2-TETRADECANOYL-GLYCEROL-3-YL) PHOSPHON HETNAM 2 HGP YL CHOLINE FORMUL HGP C38 H77 N1 O8 P1 1+ RESIDUE HGT 39 CONECT O2 2 C10 HO2 CONECT C10 4 O2 C23 C2 H10 CONECT C23 4 C10 O4 C25 H23 CONECT O4 2 C23 HO4 CONECT C25 4 C23 N2 C24 H25 CONECT N2 3 C25 HN21 HN22 CONECT C2 4 C10 C26 O1 H2 CONECT C26 4 C2 O5 H261 H262 CONECT O5 2 C26 HO5 CONECT O1 2 C2 C24 CONECT C24 4 C25 O1 N1 H24 CONECT N1 3 C24 C22 HN1 CONECT C22 4 N1 C21 H221 H222 CONECT C21 4 C22 O3 H211 H212 CONECT O3 2 C21 SNN CONECT SNN 4 O3 O36 O35 O34 CONECT O36 2 SNN H36 CONECT O35 2 SNN H35 CONECT O34 2 SNN H34 CONECT HO2 1 O2 CONECT H10 1 C10 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H25 1 C25 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2 1 C2 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO5 1 O5 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H36 1 O36 CONECT H35 1 O35 CONECT H34 1 O34 END HET HGT 39 HETNAM HGT (2-((2R,3S,4R,5S,6S)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYME HETNAM 2 HGT THYL)TETRAHYDRO-2H-PYRAN-2-YLAMINO)ETHOXY)STANNANETRIOL FORMUL HGT C8 H20 N2 O8 Sn1 RESIDUE HGU 10 CONECT O 2 N HO CONECT N 3 O C HN CONECT C 3 N NH1 NH2 CONECT NH1 2 C HN1 CONECT NH2 3 C HN21 HN22 CONECT HO 1 O CONECT HN 1 N CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET HGU 10 HETNAM HGU N-HYDROXYGUANIDINE FORMUL HGU C1 H5 N3 O1 RESIDUE HGX 125 CONECT O11 1 C11 CONECT C11 3 O11 C12 O3 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT O3 2 C11 C3 CONECT C3 4 O3 C2 H31 H32 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P1 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C42 H401 H402 CONECT C42 4 C40 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT O1 2 P1 HO1 CONECT P1 4 O3P O1 O4 O5 CONECT O4 1 P1 CONECT O5 2 P1 C4 CONECT C4 4 O5 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 4 C5 C6 C7 C8 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 H81 H82 H83 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET HGX 125 HETNAM HGX 1-HEPTADECANOYL-2-TRIDECANOYL-3-GLYCEROL-PHOSPHONYL CHO HETNAM 2 HGX LINE FORMUL HGX C38 H77 N1 O8 P1 1+ RESIDUE HH1 87 CONECT O01 2 C02 C44 CONECT C02 3 O01 O03 NP4 CONECT O03 1 C02 CONECT NP4 3 C02 C05 HP4 CONECT C05 4 NP4 C06 C36 H05 CONECT C06 4 C05 O07 C08 H06 CONECT O07 2 C06 H07 CONECT C08 4 C06 C09 H081 H082 CONECT C09 4 C08 C10 C17 N29 CONECT C10 4 C09 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C09 O18 C35 CONECT O18 1 C17 CONECT C19 4 C20 C28 C35 H19 CONECT C20 4 C19 C22 H201 H202 CONECT C49 4 C22 C1 H491 H492 CONECT C22 4 C20 C49 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C23 C27 CONECT N29 3 C09 C30 H29 CONECT C30 3 N29 C35 H30 CONECT C35 3 C17 C19 C30 CONECT C36 4 C05 C37 H361 H362 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT C44 4 O01 C45 C48 H44 CONECT C45 4 C44 O46 H451 H452 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H471 H472 CONECT C48 4 C44 C47 H481 H482 CONECT C1 3 C49 N1 O2 CONECT N1 3 C1 HN11 HN12 CONECT O2 1 C1 CONECT HP4 1 NP4 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 O07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET HH1 87 HETSYN HH1 (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2 HETSYN 2 HH1 -AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL- HETSYN 3 HH1 3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUT HETSYN 4 HH1 AN-2-YLCARBAMATE HETNAM HH1 (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2- HETNAM 2 HH1 AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3 HETNAM 3 HH1 -OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROP HETNAM 4 HH1 YLCARBAMATE FORMUL HH1 C37 H41 N3 O6 RESIDUE HH2 31 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 N4 H31 CONECT N4 2 C3 C10 CONECT N5 2 C6 C10 CONECT C6 3 N5 N6 N7 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 N5 C9 CONECT C11 4 C2 O4 H111 H112 CONECT O4 2 C11 P1 CONECT P1 4 O4 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 P2 CONECT P2 4 O3P O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H31 1 C3 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HOP2 1 O2P CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET HH2 31 HETSYN HH2 [PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE HETNAM HH2 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE FORMUL HH2 C7 H9 N5 O8 P2 RESIDUE HHA 20 CONECT O1 2 C HO1 CONECT C 3 O1 O2 C1 CONECT O2 1 C CONECT C1 3 C C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 4 C4 O3' C2 H3 CONECT O3' 2 C3 H3' CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 HN21 HN22 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H3' 1 O3' CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET HHA 20 HETNAM HHA (2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID FORMUL HHA C7 H9 N1 O3 RESIDUE HHG 36 CONECT O2P 2 P H2P CONECT P 4 O2P O4P O1P O3P CONECT O4P 1 P CONECT O1P 2 P H1P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C4 CONECT C4 3 O3 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT H2P 1 O2P CONECT H1P 1 O1P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET HHG 36 HETSYN HHG 1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE HETNAM HHG (2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE FORMUL HHG C9 H19 O7 P1 RESIDUE HHK 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CZ HE2 HE3 CONECT CZ 4 CE CT HZ2 HZ3 CONECT CT 4 CZ NH HT2 HT1 CONECT NH 3 CT HH1 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HT2 1 CT CONECT HT1 1 CT CONECT HH1 1 NH CONECT HH2 1 NH CONECT HXT 1 OXT END HET HHK 30 HETNAM HHK (2S)-2,8-DIAMINOOCTANOIC ACID FORMUL HHK C8 H18 N2 O2 RESIDUE HHO 33 CONECT N 3 C C1 HN CONECT C 4 N O H1 H2 CONECT O 2 C HO CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT HN 1 N CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 END HET HHO 33 HETNAM HHO 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE FORMUL HHO C9 H21 N1 O2 RESIDUE HHP 23 CONECT C7 4 N8 C6 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N1 C10 CONECT N1 2 C9 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT C10 3 C9 C4 N5 CONECT C4 3 C10 N3 O4 CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 CONECT N5 2 C10 C6 CONECT C6 3 C7 N5 C6A CONECT C6A 4 C6 O6A H6A1 H6A2 CONECT O6A 2 C6A HO6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6 1 O6A END HET HHP 23 HETNAM HHP 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN FORMUL HHP C7 H9 N5 O2 RESIDUE HHR 21 CONECT C7 3 N8 C6 H71 CONECT N8 2 C7 C9 CONECT C9 3 N8 N1 C10 CONECT N1 2 C9 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT C10 3 C9 C4 N5 CONECT C4 3 C10 N3 O4 CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 CONECT N5 2 C10 C6 CONECT C6 3 C7 N5 C6A CONECT C6A 4 C6 O6A H6A1 H6A2 CONECT O6A 2 C6A HO6 CONECT H71 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6 1 O6A END HET HHR 21 HETNAM HHR 6-HYDROXYMETHYLPTERIN FORMUL HHR C7 H7 N5 O2 RESIDUE HI5 44 CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 2 P C1 CONECT O4P 2 P H4P CONECT O5P 2 P H5P CONECT C1 4 O3P C2 H1C1 H1C2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H3C1 H3C2 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O2 2 C2 C31 CONECT C31 3 O2 C32 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT O31 1 C31 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H4P 1 O4P CONECT H5P 1 O5P CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET HI5 44 HETNAM HI5 2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL HETNAM 2 HI5 }ETHYL BUTYRATE FORMUL HI5 C11 H23 O9 P1 RESIDUE HI6 37 CONECT O3 1 C14 CONECT C14 3 O3 N4 C11 CONECT N4 3 C14 HN41 HN42 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N3 H9 CONECT N3 3 C9 C13 C8 CONECT C13 3 N3 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C8 4 N3 O2 H81 H82 CONECT O2 2 C8 C7 CONECT C7 4 O2 N2 H71 H72 CONECT N2 3 C7 C2 C6 CONECT C2 3 N2 C1 C3 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 HO1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 H6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET HI6 37 HETSYN HI6 1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)- HETSYN 2 HI6 PYRIDINIUM DIMETHYLETHER HETNAM HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRI HETNAM 2 HI6 DINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM FORMUL HI6 C14 H16 N4 O3 2+ RESIDUE HIA 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT C 3 CA O NXT CONECT O 1 C CONECT NXT 3 C HXT1 HXT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HXT1 1 NXT CONECT HXT2 1 NXT END HET HIA 21 HETSYN HIA L-HISTIDINAMIDE HETNAM HIA L-HISTIDINE AMIDE FORMUL HIA C6 H10 N4 O1 RESIDUE HIB 27 CONECT C1 3 C2 C6 I1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C8 CONECT C7 3 C5 O7 O8 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 O3 H91 H92 H93 CONECT CX 4 O4 HX1 HX2 HX3 CONECT O2 2 C2 HO2 CONECT O3 2 C3 C9 CONECT O4 2 C4 CX CONECT O7 1 C7 CONECT O8 2 C7 HO8 CONECT I1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HX1 1 CX CONECT HX2 1 CX CONECT HX3 1 CX CONECT HO2 1 O2 CONECT HO8 1 O8 END HET HIB 27 HETNAM HIB 4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-METHYLBENZOIC ACID FORMUL HIB C10 H11 I1 O5 RESIDUE HIC 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 CZ CONECT CZ 4 NE2 HZ1 HZ2 HZ3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HXT 1 OXT END HET HIC 23 HETNAM HIC 4-METHYL-HISTIDINE FORMUL HIC C7 H11 N3 O2 RESIDUE HIF 80 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT C2C 4 C1C CAC CIF C3C CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT CIF 4 C2C HIF1 HIF2 HIF3 CONECT C3C 3 C4C C2C OMC CONECT OMC 1 C3C CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HIF1 1 CIF CONECT HIF2 1 CIF CONECT HIF3 1 CIF CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HIF 80 HETSYN HIF FE-MESOPONE; (8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO- HETSYN 2 HIF PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III) HETNAM HIF FE(III)-(4-MESOPORPHYRINONE) FORMUL HIF C34 H36 Fe1 N4 O5 RESIDUE HII 21 CONECT C 3 O CA H CONECT O 1 C CONECT CA 4 C CN CB HA CONECT CN 4 CA HN1 HN2 HN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG SE2 HD2 CONECT SE2 2 CD2 CE1 CONECT CE1 3 SE2 ND1 NZ CONECT ND1 2 CG CE1 CONECT NZ 3 CE1 HNZ1 HNZ2 CONECT H 1 C CONECT HA 1 CA CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ END HET HII 21 HETNAM HII 2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL FORMUL HII C7 H10 N2 O1 S1 RESIDUE HIN 43 CONECT C1 4 C2 CL H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 N5 C12 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 O6 CONECT C7 4 C6 N8 C11 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C7 H111 H112 H113 CONECT C12 4 C4 C1' H121 H122 CONECT C1' 3 C12 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O3 1 C3 CONECT O6 1 C6 CONECT O9 1 C9 CONECT CL 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET HIN 43 HETNAM HIN (2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLK HETNAM 2 HIN ETONE FORMUL HIN C16 H21 Cl1 N2 O3 RESIDUE HIO 19 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 O3 C4 CONECT O3 2 N3 HO3 CONECT C4 4 N3 C41 C42 H4 CONECT C41 4 C4 H411 H412 H413 CONECT C42 4 C4 H421 H422 H423 CONECT H12 1 O12 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET HIO 19 HETNAM HIO N-HYDROXY-N-ISOPROPYLOXAMIC ACID FORMUL HIO C5 H9 N1 O4 RESIDUE HIP 26 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT NE2 3 CD2 CE1 HE2 CONECT CE1 3 NE2 ND1 HE1 CONECT ND1 3 CG CE1 P CONECT P 4 ND1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE2 1 NE2 CONECT HE1 1 CE1 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HXT 1 OXT END HET HIP 26 HETNAM HIP ND1-PHOSPHONOHISTIDINE FORMUL HIP C6 H11 N3 O5 P1 1+ RESIDUE HIQ 32 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 C2 CONECT O1 2 C1 H1 CONECT O2 2 C2 H2 CONECT O3 2 C3 H3 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 4 NE2 O2 C1 C3 CONECT C3 4 O3 C2 H3C1 H3C2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET HIQ 32 HETNAM HIQ 1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE FORMUL HIQ C9 H15 N3 O5 RESIDUE HIS 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HXT 1 OXT END HET HIS 21 HETNAM HIS HISTIDINE FORMUL HIS C6 H10 N3 O2 1+ RESIDUE HIT 26 CONECT CA1 4 C3 C13 O25 HA1 CONECT C3 4 CA1 C5 C9 H3 CONECT C5 4 C3 H51 H52 H53 CONECT C9 4 C3 H91 H92 H93 CONECT C13 3 CA1 O14 CA2 CONECT O14 1 C13 CONECT CA2 4 C13 C17 C21 HA2 CONECT C17 4 CA2 H171 H172 H173 CONECT C21 3 CA2 O22 O1 CONECT O22 2 C21 H22 CONECT O1 1 C21 CONECT O25 2 CA1 HO2 CONECT HA1 1 CA1 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HA2 1 CA2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H22 1 O22 CONECT HO2 1 O25 END HET HIT 26 HETNAM HIT 2-(ALPHA-HYDROXYISOVALERYL) PROPIONIC ACID FORMUL HIT C8 H14 O4 RESIDUE HLE 28 CONECT N 3 OH C2 HN CONECT OH 2 N HO CONECT CA 4 CB C C1 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O H CONECT O 1 C CONECT C1 4 CA O3 C2 H1 CONECT O3 2 C1 HO3 CONECT C2 3 N C1 O2 CONECT O2 1 C2 CONECT HN 1 N CONECT HO 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 C CONECT H1 1 C1 CONECT HO3 1 O3 END HET HLE 28 HETNAM HLE 3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE FORMUL HLE C8 H15 N1 O4 RESIDUE HLO 41 CONECT O3 1 C14 CONECT C14 3 O3 N4 C11 CONECT N4 3 C14 H4N1 H4N2 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N3 H9 CONECT N3 3 C9 C13 C8 CONECT C13 3 N3 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C8 4 N3 O2 H8C1 H8C2 CONECT O2 2 C8 C7 CONECT C7 4 O2 N2 H7C1 H7C2 CONECT N2 3 C7 C2 C6 CONECT C2 3 N2 C1 C3 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 HA CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C22 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 H6 CONECT C22 3 C4 N5 H22 CONECT N5 2 C22 O4 CONECT O4 2 N5 H4 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HA 1 O1 CONECT H5 1 C5 CONECT H22 1 C22 CONECT H4 1 O4 END HET HLO 41 HETNAM HLO 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}M HETNAM 2 HLO ETHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM FORMUL HLO C15 H17 N5 O4 2+ RESIDUE HLT 8 CONECT F1 1 C2 CONECT C2 4 F1 F2 F3 C1 CONECT F2 1 C2 CONECT F3 1 C2 CONECT C1 4 C2 BR CL HC1 CONECT BR 1 C1 CONECT CL 1 C1 CONECT HC1 1 C1 END HET HLT 8 HETNAM HLT 2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE FORMUL HLT C2 H1 Br1 Cl1 F3 RESIDUE HLU 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG OH HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OH 2 CB HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HH 1 OH CONECT HXT 1 OXT END HET HLU 23 HETNAM HLU BETA-HYDROXYLEUCINE FORMUL HLU C6 H13 N1 O3 RESIDUE HM2 40 CONECT N1 2 C1 C5 CONECT N2 2 C6 C7 CONECT N3 2 C6 C8 CONECT N4 3 C7 C10 HN4 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 N2 N3 C5 CONECT C7 3 N2 N4 C9 CONECT C8 3 N3 C9 C18 CONECT C9 3 C7 C8 CL1 CONECT C10 4 N4 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 C8 H181 H182 H183 CONECT CL1 1 C9 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET HM2 40 HETNAM HM2 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIM HETNAM 2 HM2 IDIN-4-AMINE FORMUL HM2 C18 H17 Cl1 N4 RESIDUE HM4 38 CONECT S 2 C1 C3 CONECT N1 2 C2 C3 CONECT N2 3 C3 C4 HN2 CONECT N3 2 C5 C6 CONECT N4 3 C9 C10 HN4 CONECT C1 3 S C2 H1 CONECT C2 3 N1 C1 H2 CONECT C3 3 S N1 N2 CONECT C4 3 N2 C5 O1 CONECT C5 3 N3 C4 C9 CONECT C6 3 N3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N4 C5 C8 CONECT C10 3 N4 O2 O3 CONECT C11 4 C12 C13 C14 O3 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT O1 1 C4 CONECT O2 1 C10 CONECT O3 2 C10 C11 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET HM4 38 HETNAM HM4 TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN- HETNAM 2 HM4 3-YL}CARBAMATE FORMUL HM4 C14 H16 N4 O3 S1 RESIDUE HM5 37 CONECT S 2 C1 C3 CONECT N1 2 C2 C3 CONECT N2 3 C3 C4 HN2 CONECT N3 2 C5 C6 CONECT N4 3 C9 C10 HN4 CONECT C1 3 S C2 H1 CONECT C2 3 N1 C1 H2 CONECT C3 3 S N1 N2 CONECT C4 3 N2 C5 O1 CONECT C5 3 N3 C4 C9 CONECT C6 3 N3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N4 C5 C8 CONECT C10 3 N4 C11 O2 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT O1 1 C4 CONECT O2 1 C10 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET HM5 37 HETNAM HM5 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRI HETNAM 2 HM5 DINE-2-CARBOXAMIDE FORMUL HM5 C14 H16 N4 O2 S1 RESIDUE HMA 15 CONECT N 3 CA HN1 HN2A CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C OH HN2 CONECT OH 2 N2 HO CONECT HN1 1 N CONECT HN2A 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN2 1 N2 CONECT HO 1 OH END HET HMA 15 HETNAM HMA HYDROXYAMINOALANINE FORMUL HMA C3 H8 N2 O2 RESIDUE HMB 18 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB OD1 OD2 HG CONECT CE 4 OD2 HE1 HE2 HE3 CONECT C 3 CA O H1 CONECT OD1 2 CG HD1 CONECT OD2 2 CG CE CONECT O 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H1 1 C CONECT HD1 1 OD1 END HET HMB 18 HETNAM HMB 4-HYDROXY-4-METHOXYBUTANAL FORMUL HMB C5 H10 O3 RESIDUE HMC 24 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 O7 H71 H72 CONECT O7 2 C7 HO7 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO7 1 O7 END HET HMC 24 HETNAM HMC 5-HYDROXYMETHYL-CHONDURITOL FORMUL HMC C7 H12 O5 RESIDUE HMD 29 CONECT BR1 1 C1 CONECT O1 1 C5 CONECT O2 1 C10 CONECT N1 2 C1 C4 CONECT N2 3 C5 C6 HN2 CONECT N3 2 C10 C11 CONECT N4 2 C9 C11 CONECT N5 3 C11 HN51 HN52 CONECT C1 3 BR1 N1 C2 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 C8 H3 CONECT C4 3 N1 C3 C5 CONECT C5 3 O1 N2 C4 CONECT C6 4 N2 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C3 C7 C9 H8 CONECT C9 3 N4 C8 C10 CONECT C10 3 O2 N3 C9 CONECT C11 3 N3 N4 N5 CONECT HN2 1 N2 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 END HET HMD 29 HETSYN HMD HYMENIALDISINE HETNAM HMD 4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRA HETNAM 2 HMD HYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE FORMUL HMD C11 H10 Br1 N5 O2 RESIDUE HME 79 CONECT FE 4 NC NB NA ND CONECT NC 3 FE C4C C1C CONECT NB 3 FE C4B C1B CONECT NA 3 FE C4A C1A CONECT ND 3 FE C4D C1D CONECT C4C 3 NC C3C CHC CONECT C3C 3 C4C C2C CAC CONECT C2C 3 C3C C1C CMC CONECT C1C 3 NC C2C C4B CONECT C4B 3 NB C1C C3B CONECT C3B 3 C4B C2B CMB CONECT C2B 3 C3B C1B CAB CONECT C1B 3 NB C2B CHB CONECT CHB 3 C1B CHA HHB CONECT CHA 3 CHB C4A HHA CONECT C4A 3 NA CHA C3A CONECT C3A 3 C4A C2A CMA CONECT C2A 3 C3A C1A CAA CONECT C1A 3 NA C2A C4D CONECT C4D 3 ND C1A C3D CONECT C3D 3 C4D C2D CAD CONECT C2D 3 C3D C1D CMD CONECT C1D 3 ND C2D CHD CONECT CHD 3 C1D CHC HHD CONECT CHC 3 C4C CHD HHC CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CMB 4 C3B HMB1 HMB2 HMB3 CONECT CAB 4 C2B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT HHB 1 CHB CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HHC 1 CHC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD END HET HME 79 HETNAM HME PORPHYCENE CONTAINING FE FORMUL HME C34 H36 Fe1 N4 O4 2+ RESIDUE HMF 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB C1 HG2 HG3 CONECT C1 3 CG C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HC2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 END HET HMF 26 HETSYN HMF PHENYL BETA-HOMOALANINE HETNAM HMF 2-AMINO-4-PHENYL-BUTYRIC ACID FORMUL HMF C10 H13 N1 O2 RESIDUE HMG 97 CONECT P2A 4 O5A O4A O3A O6A CONECT O5A 1 P2A CONECT O4A 1 P2A CONECT O3A 2 P2A P1A CONECT O6A 2 P2A CCP CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 1 P1A CONECT O2A 1 P1A CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H5'1 H5'2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B P3B CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H2B CONECT C1B 4 O4B C2B N9A H1B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 1 P3B CONECT O9A 1 P3B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A1 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A1 CONECT N6A 3 C6A H61A H62A CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H101 CONECT OAP 2 CAP H10 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P H8 CONECT C7P 4 N8P C6P H7P1 H7P2 CONECT C6P 4 C7P C5P H6P1 H6P2 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P H4 CONECT C3P 4 N4P C2P H3P1 H3P2 CONECT C2P 4 C3P S1P H2P1 H2P2 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HX CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 1 C5 CONECT C6 4 C3 H61 H62 H63 CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2' 1 C2B CONECT H2B 1 O2B CONECT H1B 1 C1B CONECT H2A1 1 C2A CONECT H8A1 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H101 1 CAP CONECT H10 1 OAP CONECT H8 1 N8P CONECT H7P1 1 C7P CONECT H7P2 1 C7P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT H4 1 N4P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H21 1 C2 CONECT H22 1 C2 CONECT HX 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET HMG 97 HETSYN HMG (S)-HMG-COA HETNAM HMG 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A FORMUL HMG C27 H39 N7 O20 P3 S1 5- RESIDUE HMH 19 CONECT CM2 4 C2A HCM1 HCM2 HCM3 CONECT N1A 2 C2A C6A CONECT C2A 3 CM2 N1A N3A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A HN41 HN42 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A HC6 CONECT C7A 4 C5A O1 HC71 HC72 CONECT O1 2 C7A HO1 CONECT HCM1 1 CM2 CONECT HCM2 1 CM2 CONECT HCM3 1 CM2 CONECT HN41 1 N4A CONECT HN42 1 N4A CONECT HC6 1 C6A CONECT HC71 1 C7A CONECT HC72 1 C7A CONECT HO1 1 O1 END HET HMH 19 HETNAM HMH 4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE FORMUL HMH C6 H9 N3 O1 RESIDUE HMI 25 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET HMI 25 HETNAM HMI 2-HYDROXYCARBAMOYL-4-METHYL-PENTANOIC ACID FORMUL HMI C7 H13 N1 O4 RESIDUE HMK 34 CONECT C1 4 O1 C5 H11 H12A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C6 CONECT C3 3 C2 C4 C9 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C1 C4 O5 C11 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C8 O6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C3 C8 H9 CONECT O2 2 C4 C10 CONECT O5 2 C5 HO5 CONECT O6 2 C7 HO6 CONECT C10 3 O2 C11 C12 CONECT C11 3 C5 C10 C15 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 O4 CONECT C15 3 C11 C14 H15 CONECT O3 2 C13 C16 CONECT C16 4 O3 O4 H161 H162 CONECT O4 2 C14 C16 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET HMK 34 HETNAM HMK (6AR,12AR)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROM HETNAM 2 HMK ENE-3,6A(12AH)-DIOL FORMUL HMK C16 H12 O6 RESIDUE HMM 25 CONECT C31 4 N07 H311 H312 H313 CONECT N07 3 C31 C08 C12 CONECT C08 3 N07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 N11 C14 CONECT N11 3 N10 C12 C17 CONECT C12 3 N07 N11 O13 CONECT O13 1 C12 CONECT C14 4 N10 C15 H141 H142 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 4 N11 C16 C18 H171 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 HO19 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO19 1 O19 END HET HMM 25 HETNAM HMM 5-HYDROXYMETHYL-2-METHYL-5,8-DIHYDRO-[1,2,4]TRIAZOLO[1, HETNAM 2 HMM 2-A]PYRIDAZINE-1,3-DIONE FORMUL HMM C8 H11 N3 O3 RESIDUE HMN 42 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N2 C6 HC5 CONECT N2 3 C5 C10 HN2 CONECT C10 3 N2 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 HC6 CONECT O6 2 C6 HO6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 HC91 HC92 CONECT O9 2 C9 HO9 CONECT HO1B 1 O1B CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HC6 1 C6 CONECT HO6 1 O6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO9 1 O9 END HET HMN 42 HETNAM HMN 2,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDO NONANOIC AC HETNAM 2 HMN ID FORMUL HMN C11 H21 N1 O9 RESIDUE HMO 32 CONECT C1 3 C2 C6 O19 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O18 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 O10 H9 CONECT O10 2 C5 C9 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C14 H17 CONECT O18 1 C7 CONECT O19 2 C1 C20 CONECT C20 4 O19 H201 H202 H203 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET HMO 32 HETSYN HMO ISOFORMONONETIN HETNAM HMO 4'-HYDROXY-7-METHOXYISOFLAVONE FORMUL HMO C16 H12 O4 RESIDUE HMP 25 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 C3 C1' H2 CONECT C3 3 C2 O3 O4 CONECT O3 1 C3 CONECT O4 2 C3 HO4 CONECT C1' 4 C2 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' C4' H2' CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT C4' 4 C2' H4'1 H4'2 H4'3 CONECT N 3 C1 O5 HN CONECT O5 2 N HO5 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT HN 1 N CONECT HO5 1 O5 END HET HMP 25 HETNAM HMP 1-HYDROXYAMINE-2-ISOBUTYLMALONIC ACID FORMUL HMP C7 H13 N1 O4 RESIDUE HMR 29 CONECT N 3 CA H H2 CONECT CA 4 N CB CH2 HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 O CH2 OXT CONECT O 1 C CONECT CH2 4 CA C HC1 HC2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HC1 1 CH2 CONECT HC2 1 CH2 CONECT HXT 1 OXT END HET HMR 29 HETNAM HMR BETA-HOMOARGININE FORMUL HMR C7 H16 N4 O2 RESIDUE HMU 16 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H2 CONECT C4 3 N3 O4 C5 CONECT O3 2 CM5 H3 CONECT O4 1 C4 CONECT C5 3 C4 CM5 C6 CONECT CM5 4 O3 C5 HM51 HM52 CONECT C6 3 N1 C5 H6 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 O3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT H6 1 C6 END HET HMU 16 HETSYN HMU 5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE HETNAM HMU 5-HYDROXYMETHYL URACIL FORMUL HMU C5 H6 N2 O3 RESIDUE HNA 28 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C13 3 C3 C14 O13 CONECT C14 3 C13 C15 C25 CONECT C15 3 C14 C16 C22 CONECT C16 3 C2 C15 O16 CONECT C22 3 C15 C23 O22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C14 C24 HC25 CONECT O16 1 C16 CONECT O13 1 C13 CONECT O1 2 C1 HO1 CONECT O22 2 C22 HO22 CONECT N4 3 C4 O4B O4A CONECT O4B 1 N4 CONECT O4A 1 N4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HC25 1 C25 CONECT HO1 1 O1 CONECT HO22 1 O22 END HET HNA 28 HETNAM HNA 1,8-DI-HYDROXY-4-NITRO-ANTHRAQUINONE FORMUL HNA C14 H7 N1 O6 RESIDUE HNE 27 CONECT C1 3 C2 O11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O10 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT O10 2 C4 H10 CONECT O11 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H10 1 O10 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H1 1 C1 END HET HNE 27 HETNAM HNE (2E,4R)-4-HYDROXYNON-2-ENAL FORMUL HNE C9 H16 O2 RESIDUE HNI 75 CONECT NI 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 NI C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 NI C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 NI C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 NI C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HNI 75 HETNAM HNI PROTOPORPHYRIN IX CONTAINING NI(II) FORMUL HNI C34 H32 N4 Ni1 O4 RESIDUE HNP 30 CONECT C1 4 C2 O2 H11 H12 CONECT C2 4 C1 C5 O5 H2 CONECT C3 4 C4 C7 N1 O5 CONECT C4 4 C3 C5 O7 H4 CONECT C5 4 C2 C4 O6 H5 CONECT C6 3 N1 N2 O9 CONECT C7 3 C3 N2 O8 CONECT N1 3 C3 C6 HN1 CONECT N2 3 C6 C7 HN2 CONECT O1 1 P1 CONECT O2 2 C1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT O5 2 C2 C3 CONECT O6 2 C5 HO6 CONECT O7 2 C4 HO7 CONECT O8 1 C7 CONECT O9 1 C6 CONECT P1 4 O1 O2 O3 O4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET HNP 30 HETNAM HNP HYDANTOCIDIN-5'-MONOPHOSPHATE FORMUL HNP C7 H11 N2 O9 P1 RESIDUE HNT 27 CONECT C1 4 C2 C8A H11 H12 CONECT C2 4 C1 C22 N41 H2 CONECT O2 1 N1 CONECT C4 4 C4A N41 H41A H42 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 N1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT O22 2 C22 H22 CONECT C22 4 C2 O22 H221 H222 CONECT C8A 3 C1 C8 C4A CONECT N1 3 O2 C6 O3 CONECT O3 1 N1 CONECT C4A 3 C4 C5 C8A CONECT N41 3 C2 C4 H41 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H22 1 O22 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H41 1 N41 END HET HNT 27 HETSYN HNT 3(R)-HYDROXYMETHYL 7-NITRO 1,2,3,4-TETRAHYDROISOQUINOLI HETSYN 2 HNT NE HETNAM HNT [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHAN HETNAM 2 HNT OL FORMUL HNT C10 H12 N2 O3 RESIDUE HO 1 END HET HO 1 HETNAM HO HOLMIUM ATOM FORMUL HO Ho1 RESIDUE HO3 1 END HET HO3 1 HETNAM HO3 HOLMIUM (III) ATOM FORMUL HO3 Ho1 3+ RESIDUE HOA 5 CONECT N 3 O HN1 HN2 CONECT O 2 N HO CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O END HET HOA 5 HETNAM HOA HYDROXYAMINE FORMUL HOA H3 N1 O1 RESIDUE HOB 109 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' O4' O1 H1' CONECT O4' 2 C4' C1' CONECT O1 2 C1' C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 O8 O7 CONECT O8 2 C6 C9 CONECT C9 4 O8 C14 C10 H9 CONECT C14 4 C9 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 C19 C15 CONECT C11 3 C12 C10 C16 CONECT C10 4 C9 C11 H101 H102 CONECT C16 3 C11 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C23 H18 CONECT C19 4 C12 C18 C20 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C27 C24 CONECT C23 4 C18 C22 C25 H23 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C22 C26 C28 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 H351 H352 H353 CONECT C24 4 C22 H241 H242 H243 CONECT C15 4 C12 H151 H152 H153 CONECT O7 1 C6 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 N5 CONECT H9 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET HOB 109 HETNAM HOB CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-BETA-D-GLYC HETNAM 2 HOB ERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE FORMUL HOB C36 H62 N1 O9 P1 RESIDUE HOC 27 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 C6 H71 H72 CONECT OH 2 C2 HOH CONECT C1 3 C2 O1A O1B CONECT C2 4 OH C1 C3 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C7 C5 H61 H62 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HOH 1 OH CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1A 1 O1A END HET HOC 27 HETNAM HOC (2S)-2-HYDROXYOCTANOIC ACID FORMUL HOC C8 H16 O3 RESIDUE HOE 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O1 CONECT C7 3 C3 N1 N2 CONECT C8 3 C9 C13 N1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 N2 CONECT C14 3 C10 N3 N4 CONECT C15 3 C16 C20 N3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N5 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 N4 CONECT C21 4 C22 N5 H211 H212 CONECT C22 4 C21 N6 H221 H222 CONECT C23 4 C24 N6 H231 H232 CONECT C24 4 C23 N5 H241 H242 CONECT C25 4 N6 H251 H252 H253 CONECT N1 3 C7 C8 HN1 CONECT N2 2 C7 C13 CONECT N3 3 C14 C15 HN3 CONECT N4 2 C14 C20 CONECT N5 3 C17 C21 C24 CONECT N6 4 C22 C23 C25 HN6 CONECT O1 2 C6 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT HO1 1 O1 END HET HOE 57 HETSYN HOE HOECHST 33258 HETNAM HOE 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI HETNAM 2 HOE -BENZIMIDAZOLE FORMUL HOE C25 H25 N6 O1 1+ RESIDUE HOH 3 CONECT O 2 H1 H2 CONECT H1 1 O CONECT H2 1 O END HET HOH 3 HETNAM HOH WATER FORMUL HOH H2 O1 RESIDUE HOL 109 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' O4' O1 H1' CONECT O4' 2 C4' C1' CONECT O1 2 C1' C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 O8 O7 CONECT O8 2 C6 C9 CONECT C9 4 O8 C14 C10 H9 CONECT C14 4 C9 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 C19 C15 CONECT C11 3 C12 C10 C16 CONECT C10 4 C9 C11 H101 H102 CONECT C16 3 C11 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C23 H18 CONECT C19 4 C12 C18 C20 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C27 C24 CONECT C23 4 C18 C22 C25 H23 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C22 C26 C28 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 H351 H352 H353 CONECT C24 4 C22 H241 H242 H243 CONECT C15 4 C12 H151 H152 H153 CONECT O7 1 C6 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 N5 CONECT H9 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET HOL 109 HETNAM HOL CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA-D-GLY HETNAM 2 HOL CERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE FORMUL HOL C36 H62 N1 O9 P1 RESIDUE HOM 28 CONECT CA 3 CA2 CA9 CB CONECT CA2 3 CA OA2 OA3 CONECT CA3 3 CA4 CA8 OA3 CONECT CA4 3 CA3 CA5 HA41 CONECT CA5 3 CA4 CA6 OA4 CONECT CA6 3 CA5 CA7 HA61 CONECT CA7 3 CA6 CA8 HA71 CONECT CA8 3 CA3 CA7 CA9 CONECT CA9 3 CA CA8 CB8 CONECT CB 4 CA CB7 HB1 HB2 CONECT CB7 4 CB OA1 HB71 HB72 CONECT CB8 4 CA9 HB81 HB82 HB83 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA3 CONECT OA4 2 CA5 HO41 CONECT OA1 2 CB7 HO11 CONECT HA41 1 CA4 CONECT HA61 1 CA6 CONECT HA71 1 CA7 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT HB83 1 CB8 CONECT HO41 1 OA4 CONECT HO11 1 OA1 END HET HOM 28 HETNAM HOM 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN FORMUL HOM C12 H12 O4 RESIDUE HOP 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C7 4 C4 C12 C8 H7 CONECT C12 4 C7 C11 H121 H122 CONECT C11 4 C12 C10 O19 H11 CONECT C10 4 C11 C9 C13 H10 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C7 C9 H81 H82 CONECT C13 3 C10 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O19 2 C11 HO9 CONECT C20 3 C16 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN2 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO9 1 O19 CONECT HN2 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO8 1 O28 END HET HOP 55 HETSYN HOP OXY-COPE-HAPTEN HETNAM HOP (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANO HETNAM 2 HOP L FORMUL HOP C23 H27 N1 O4 RESIDUE HOQ 37 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 4 C1 C21 C3 H2 CONECT C21 4 C2 O22 C9 C10 CONECT O22 2 C21 HOM CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C8 N7 H6 CONECT C8 3 C6 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 HO CONECT N7 3 C3 C6 HN7 CONECT C9 4 C21 H91 H92 H93 CONECT C10 4 C21 H101 H102 H103 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT HOM 1 O22 CONECT H3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H6 1 C6 CONECT HO 1 O82 CONECT HN7 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET HOQ 37 HETNAM HOQ (1R)-2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETH HETNAM 2 HOQ YL-THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL HOQ C11 H19 N1 O5 S1 RESIDUE HOZ 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 4 CA N1 H1 H2 CONECT N1 3 C HN11 HN12 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H1 1 C CONECT H2 1 C CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET HOZ 21 HETNAM HOZ (4S)-4,5-DIAMINOPENTANOIC ACID FORMUL HOZ C5 H12 N2 O2 RESIDUE HP1 88 CONECT C 3 C2 C32 N8 CONECT C1 3 C6 C10 H1 CONECT C2 3 C N H2 CONECT C3 4 N H31 H32 H33 CONECT C4 3 C5 C32 N CONECT C5 3 C4 O1 N1 CONECT C6 3 C1 C8 N1 CONECT C8 3 C6 N3 H8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 C11 N3 CONECT C11 3 C10 O2 N4 CONECT C12 3 C13 C14 N4 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 C23 N5 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N7 H201 H202 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C23 3 C16 O3 N11 CONECT C24 3 C25 O4 N8 CONECT C25 3 C24 N9 N10 CONECT C26 3 C27 N10 H26 CONECT C27 3 C26 N9 H27 CONECT C28 4 N9 H281 H282 H283 CONECT C29 4 C30 N11 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O5 N6 CONECT C32 3 C C4 O6 CONECT O1 1 C5 CONECT O2 1 C11 CONECT O3 1 C23 CONECT O4 1 C24 CONECT O5 1 C31 CONECT O6 1 C32 CONECT N 3 C2 C3 C4 CONECT N1 3 C5 C6 HN1 CONECT N3 3 C8 C9 C10 CONECT N4 3 C11 C12 HN4 CONECT N5 3 C14 C15 C16 CONECT N6 3 C18 C31 HN6 CONECT N7 3 C20 C21 C22 CONECT N8 3 C C24 HN8 CONECT N9 3 C25 C27 C28 CONECT N10 2 C25 C26 CONECT N11 3 C23 C29 H11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN8 1 N8 CONECT H11 1 N11 END HET HP1 88 HETSYN HP1 IMIDAZOLE-HYDROXYPYRROLE-PYRROLE-PYRROLE-BETA ALANINE-D HETSYN 2 HP1 IMETHYLAMINO PROPYLAMIDE HETNAM HP1 IMIDAZOLE-PYRROLE-HYDROXYPYRROLE POLYAMIDE FORMUL HP1 C31 H40 N11 O6 1+ RESIDUE HP2 89 CONECT N1 3 C6 C5 HN1 CONECT C1 3 C6 C10 O6 CONECT C8 3 N3 C6 H8 CONECT N3 3 C8 C9 C10 CONECT C6 3 N1 C1 C8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 N3 C11 CONECT C11 3 C10 O2 N4 CONECT O2 1 C11 CONECT N4 3 C11 C12 HN4 CONECT C12 3 N4 C13 C14 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT N5 3 C14 C15 C16 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 N5 C23 CONECT C23 3 C16 O3 N11 CONECT O3 1 C23 CONECT N7 3 C21 C22 C20 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C20 4 N7 C19 H201 H202 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C20 C18 H191 H192 CONECT N6 3 C18 C31 HN6 CONECT C3 4 N H31 H32A H33 CONECT N 3 C3 C2 C4 CONECT C2 3 N C H2 CONECT N8 3 C C24 HN8 CONECT C 3 C2 N8 C32 CONECT C32 3 C C4 H32 CONECT C4 3 N C32 C5 CONECT C5 3 N1 C4 O1 CONECT O1 1 C5 CONECT C28 4 N9 H281 H282 H283 CONECT N9 3 C28 C27 C25 CONECT C27 3 N9 C26 H27 CONECT C26 3 C27 N10 H26 CONECT N10 2 C26 C25 CONECT C25 3 N9 N10 C24 CONECT C24 3 N8 C25 O4 CONECT O4 1 C24 CONECT O5 1 C31 CONECT C31 3 N6 O5 C30 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 N11 H291 H292 CONECT N11 3 C23 C29 H11 CONECT O6 2 C1 HO6 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H32 1 C32 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H11 1 N11 CONECT HO6 1 O6 END HET HP2 89 HETSYN HP2 IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE-D HETSYN 2 HP2 IMETHYLAMINO PROPYLAMIDE HETNAM HP2 HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE FORMUL HP2 C31 H41 N11 O6 RESIDUE HP3 13 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET HP3 13 HETNAM HP3 2,3-PROPANDIOL FORMUL HP3 C3 H8 O2 RESIDUE HP6 23 CONECT C20 4 C21 H201 H202 H203 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET HP6 23 HETNAM HP6 HEPTANE FORMUL HP6 C7 H16 RESIDUE HPA 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H8 1 C8 END HET HPA 14 HETNAM HPA HYPOXANTHINE FORMUL HPA C5 H4 N4 O1 RESIDUE HPB 27 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C1' H41 H42 CONECT C1' 3 C4 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O2 2 C2 HO2 CONECT N3 3 C3 HN31 HN32 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET HPB 27 HETNAM HPB 2-HYDROXY-3-AMINO-4-PHENYL BUTANE FORMUL HPB C10 H15 N1 O1 RESIDUE HPC 25 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O CH CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CH 4 C HCH1 HCH2 HCH3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HCH1 1 CH CONECT HCH2 1 CH CONECT HCH3 1 CH END HET HPC 25 HETNAM HPC 3-AMINO-4-PHENYL-BUTAN-2-ONE FORMUL HPC C10 H13 N1 O1 RESIDUE HPD 26 CONECT P 4 O5' O1P O2P O3P CONECT O5' 2 P C5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O4' 2 C4' HO'4 CONECT O3' 2 C3' HO'3 CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT O1' 2 C1' HO'1 CONECT C3' 4 O3' C4' C2' H3' CONECT C4' 4 C5' O4' C3' H4' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO'4 1 O4' CONECT HO'3 1 O3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HO'1 1 O1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET HPD 26 HETSYN HPD OPEN FORM OF 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE HETNAM HPD 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE FORMUL HPD C5 H13 O7 P1 RESIDUE HPE 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH 1 CH CONECT HXT 1 OXT END HET HPE 26 HETNAM HPE HOMOPHENYLALANINE FORMUL HPE C10 H13 N1 O2 RESIDUE HPF 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N8 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 HO7 CONECT N8 3 C5 C9 HN8 CONECT C9 4 N8 C10 O17 H9 CONECT C10 4 C9 C11 O18 H10 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 P13 CONECT P13 4 O12 O14 O15 O16 CONECT O14 2 P13 H14 CONECT O15 2 P13 H15 CONECT O16 1 P13 CONECT O17 2 C9 H17 CONECT O18 2 C10 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 O14 CONECT H15 1 O15 CONECT H17 1 O17 CONECT H18 1 O18 END HET HPF 32 HETNAM HPF 1-[(2-HYDROXYLPHENYL)AMINO]3-GLYCEROLPHOSPHATE FORMUL HPF C9 H14 N1 O7 P1 RESIDUE HPG 13 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HO1 1 O1 END HET HPG 13 HETNAM HPG HYDROXYPROPYLOXY GROUP FORMUL HPG C3 H8 O2 RESIDUE HPH 25 CONECT C 4 O OXT CA HC CONECT O 2 C HO CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HC 1 C CONECT HO 1 O CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET HPH 25 HETNAM HPH PHENYLALANINDIOL FORMUL HPH C9 H13 N1 O2 RESIDUE HPI 59 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C04 C08 H071 H072 CONECT C08 4 C07 N09 C22 H08 CONECT N09 3 C08 C10 H09 CONECT C10 4 N09 C11 C19 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C10 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H21 CONECT C22 3 C08 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C26 C29 H25 CONECT C26 3 C25 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 H281 H282 CONECT C29 4 C25 C30 H291 H292 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H08 1 C08 CONECT H09 1 N09 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 O21 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 O31 END HET HPI 59 HETNAM HPI N-(1-CARBOXY-3-PHENYLPROPYL)PHENYLALANYL-ALPHA-ASPARAGI HETNAM 2 HPI NE FORMUL HPI C23 H27 N3 O6 RESIDUE HPK 25 CONECT CB3 3 CB4 CB2 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB6 CB2 CA6 CONECT CB2 3 CB3 CB1 HB2 CONECT CA6 3 CB1 OA4 CA5 CONECT OA4 1 CA6 CONECT CA5 4 CA6 CA4 HA51 HA52 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 1 CA2 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 1 CA1 CONECT OA1 1 CA1 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 END HET HPK 25 HETNAM HPK (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE FORMUL HPK C12 H9 O4 1- RESIDUE HPL 27 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C12 H51 H52 CONECT C6 4 C1 H61 H62 H63 CONECT C12 4 C5 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O16 H14 CONECT O16 1 C14 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H14 1 C14 END HET HPL 27 HETSYN HPL N-HEPTYLFORMAMIDE HETNAM HPL HEPTYLFORMAMIDE FORMUL HPL C8 H17 N1 O1 RESIDUE HPM 70 CONECT C1 4 C2 N6 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 N6 H5C1 H5C2 CONECT N6 3 C1 C5 C7 CONECT C7 4 N6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 O39 H8 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C11 C13 O37 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 N17 CONECT C16 3 C11 C15 H16 CONECT N17 2 C15 C18 CONECT C18 3 N17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 C14 N19 N21 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 N26 N28 CONECT N26 2 C25 C27 CONECT C27 3 C22 N26 H27 CONECT N28 3 C25 C29 H28 CONECT C29 3 N28 C30 O36 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT O36 1 C29 CONECT O37 2 C12 C38 CONECT C38 4 O37 H381 H382 H383 CONECT O39 2 C8 H39 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H28 1 N28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H39 1 O39 END HET HPM 70 HETNAM HPM N-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}-6 HETNAM 2 HPM -METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE FORMUL HPM C28 H31 N7 O4 RESIDUE HPN 24 CONECT N1 3 C1 HN11 HN12 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET HPN 24 HETNAM HPN HEPTANAMIDE FORMUL HPN C7 H15 N1 O1 RESIDUE HPO 27 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 O1 CONECT C7 4 C6 P1 H71 H72 CONECT O1 1 C6 CONECT P1 4 C7 O2 O3 O4 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET HPO 27 HETNAM HPO 2-OXOHEPTYLPHOSPHONIC ACID FORMUL HPO C7 H15 O4 P1 RESIDUE HPP 22 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O1 O2 CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO2 1 O2 END HET HPP 22 HETNAM HPP HYDROXYPHENYL PROPIONIC ACID FORMUL HPP C9 H10 O3 RESIDUE HPQ 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH1 CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH1 1 CH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET HPQ 28 HETNAM HPQ HOMOPHENYLALANINYLMETHANE FORMUL HPQ C11 H15 N1 O1 RESIDUE HPR 33 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 HO6 CONECT N7 3 C5 C8 HN7 CONECT C8 4 N7 N9 H81 H82 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H2 1 C2 CONECT HO6 1 O6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET HPR 33 HETNAM HPR 6-HYDROXY-7,8-DIHYDRO PURINE NUCLEOSIDE FORMUL HPR C10 H14 N4 O5 RESIDUE HPS 18 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O12 CONECT C6 3 C1 C5 H6 CONECT O12 2 C5 P13 CONECT P13 4 O12 O14 O15 O16 CONECT O14 2 P13 H14 CONECT O15 2 P13 H15 CONECT O16 1 P13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H14 1 O14 CONECT H15 1 O15 END HET HPS 18 HETSYN HPS PHENYLPHOSPHATE HETNAM HPS PHENYL DIHYDROGEN PHOSPHATE FORMUL HPS C6 H7 O4 P1 RESIDUE HPT 25 CONECT O2 1 C2 CONECT C3 3 C4 C5 C2 CONECT C4 4 C3 H43 H42 H41 CONECT C5 3 C3 N1 C11 CONECT C1 3 N1 N2 O1 CONECT N1 3 C5 C1 H1 CONECT C2 3 O2 C3 N2 CONECT N2 3 C1 C2 H2 CONECT O1 1 C1 CONECT O3 2 C13 H3 CONECT C11 4 C5 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 O3 C12 H132 H131 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 O3 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 END HET HPT 25 HETNAM HPT 6-HYDROXYPROPYLTHYMINE FORMUL HPT C8 H12 N2 O3 RESIDUE HPX 26 CONECT CB3 3 CB4 CB2 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB6 CB2 CA6 CONECT CB2 3 CB3 CB1 HB2 CONECT CA6 3 CB1 OA4 CA5 CONECT OA4 1 CA6 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 H1 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 2 CA2 HA3 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 2 CA1 HA2 CONECT OA1 1 CA1 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT H1 1 CA3 CONECT HA3 1 OA3 CONECT HA2 1 OA2 END HET HPX 26 HETNAM HPX (2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID FORMUL HPX C12 H10 O4 RESIDUE HPY 14 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET HPY 14 HETNAM HPY 4-HYDROXY-3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE FORMUL HPY C4 H6 N2 O2 RESIDUE HPZ 26 CONECT CB3 3 CB4 CB2 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB6 CB2 CA6 CONECT CB2 3 CB3 CB1 HB2 CONECT CA6 3 CB1 OA4 CA5 CONECT OA4 1 CA6 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 2 CA2 HOA3 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 1 CA1 CONECT OA1 2 CA1 HOA1 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HOA3 1 OA3 CONECT HOA1 1 OA1 END HET HPZ 26 HETNAM HPZ (2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID FORMUL HPZ C12 H10 O4 RESIDUE HQ 40 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 C4 CONECT C10 3 C5 C9 N1 CONECT C9 3 C8 C10 H9 CONECT C4 3 C5 C3 O4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C11 CONECT N1 3 C10 C2 O1 CONECT O4 2 C4 HO4 CONECT C11 4 C2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT O1 1 N1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET HQ 40 HETNAM HQ 2-HEPTYL-1,4-DIHYDROXY-QUINOLINIUM FORMUL HQ C16 H21 N1 O2 RESIDUE HQC 59 CONECT O33 1 C20 CONECT C20 3 O33 C17 H20 CONECT C17 4 C20 C9 N1 H17 CONECT C9 4 C17 C11 H91 H92 CONECT C11 3 C9 O32 O29 CONECT O32 1 C11 CONECT O29 2 C11 H29 CONECT N1 3 C17 C19 HN1 CONECT C19 3 N1 O30 C10 CONECT O30 1 C19 CONECT C10 4 C19 C14 C12 H10 CONECT C14 3 C10 S35 C5 CONECT S35 2 C14 C7 CONECT C7 3 S35 C15 H7 CONECT C15 3 C7 C5 H15 CONECT C5 3 C14 C15 H5 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C6 H131 H132 CONECT C6 4 C13 C16 H61 H62 CONECT C16 4 C6 N3 H161 H162 CONECT N3 3 C16 C8 HN3 CONECT C8 3 N3 O31 C18 CONECT O31 1 C8 CONECT C18 3 C8 N2 C24 CONECT N2 2 C18 C21 CONECT C24 3 C18 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C4 C21 CONECT C4 3 C22 C27 H4 CONECT C21 3 N2 C22 C25 CONECT C25 3 C21 O28 C26 CONECT O28 2 C25 H28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C4 C26 H27 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H29 1 O29 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN3 1 N3 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H4 1 C4 CONECT H28 1 O28 CONECT H26 1 C26 CONECT H27 1 C27 END HET HQC 59 HETNAM HQC 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHE HETNAM 2 HQC N-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID FORMUL HQC C24 H25 N3 O6 S1 RESIDUE HQL 55 CONECT C1 3 C2 C22 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C21 CONECT C5 4 C4 O1 C15 H5 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 C14 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N1 H81 H82 CONECT N1 3 C8 C9 C13 CONECT C9 4 N1 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 N2 N5 CONECT N2 3 C12 N3 HN1 CONECT N3 2 N2 N4 CONECT N4 2 N3 N5 CONECT N5 2 C12 N4 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C6 C13 H141 H142 CONECT C15 3 C5 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C4 C22 H21 CONECT C22 3 C1 C21 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN1 1 N2 END HET HQL 55 HETSYN HQL HQL-79 HETNAM HQL 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERI HETNAM 2 HQL DINE FORMUL HQL C22 H27 N5 O1 RESIDUE HQO 40 CONECT C1 3 O1 C2 C10 CONECT O1 2 C1 HO11 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N1 C11 CONECT N1 3 C3 O4 C5 CONECT O4 1 N1 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C3 C13 H111 H112 CONECT C12 4 C13 C14 H121 H122 CONECT C13 4 C11 C12 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT HO11 1 O1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET HQO 40 HETSYN HQO 2-HEPTYL-1-OXY-QUINOLIN-4-OL HETNAM HQO 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE FORMUL HQO C16 H21 N1 O2 RESIDUE HQP 45 CONECT CAL 4 CAM CBB HAL1 HAL2 CONECT CAM 4 CAL CBB HAM1 HAM2 CONECT CBB 4 CAL CAM CAX HBB CONECT CAX 3 CBB CAK NAS CONECT CAK 3 CAX CAV HAK CONECT NAS 3 CAX NAN HAS CONECT NAN 2 NAS CAV CONECT CAV 3 CAK NAN NAR CONECT NAR 3 CAV C6 HAR CONECT C6 3 NAR N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 CAJ C4 CONECT CAJ 3 C5 CAD HAJ CONECT CAD 3 CAJ CAC HAD CONECT CAC 3 CAD CAI HAC CONECT CAI 3 CAC C4 HAI CONECT C4 3 C5 CAI N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NAQ CONECT NAQ 2 C2 CAU CONECT CAU 3 NAQ CAG CAH CONECT CAG 3 CAU CAE HAG CONECT CAE 3 CAG CAT HAE CONECT CAT 4 CAE CAB CAF HAT CONECT CAB 2 CAT NAA CONECT NAA 1 CAB CONECT CAF 3 CAT CAH HAF CONECT CAH 3 CAU CAF HAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBB 1 CBB CONECT HAK 1 CAK CONECT HAS 1 NAS CONECT HAR 1 NAR CONECT HAJ 1 CAJ CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAT 1 CAT END HET HQP 45 HETNAM HQP 4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN- HETNAM 2 HQP 2-YL}IMINO)CYCLOHEXA-2,5-DIENE-1-CARBONITRILE FORMUL HQP C21 H17 N7 RESIDUE HQQ 37 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 C7 C8 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O11 2 C11 C14 CONECT C14 3 O11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET HQQ 37 HETNAM HQQ 5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE FORMUL HQQ C17 H14 N2 O4 RESIDUE HQU 21 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C 3 C2 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT O3 2 C3 HO3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET HQU 21 HETNAM HQU 3-HYDROXYQUINALDIC ACID FORMUL HQU C10 H7 N1 O3 RESIDUE HR1 74 CONECT N1 3 C6 C2 C12 CONECT C4 3 C26 C23 H4 CONECT C5 3 C1 C27 C12 CONECT C6 4 N1 C13 C14 H6 CONECT C7 4 C8 C12 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C10 4 C9 C11 H101 H102 CONECT C13 4 C6 H131 H132 H133 CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C29 H17 CONECT C20 3 C17 C26 N2 CONECT C21 3 C24 C27 H21 CONECT C22 3 C28 C25 H22 CONECT C24 3 C21 C30 H24 CONECT C26 3 C4 C20 H26 CONECT C28 3 C22 C19 H28 CONECT O1 1 C3 CONECT C3 3 O1 C2 N2 CONECT C2 3 N1 C3 C1 CONECT C14 4 C6 H141 H142 H143 CONECT C1 3 C5 C2 C31 CONECT C31 3 C1 C25 C16 CONECT C25 3 C22 C31 H25 CONECT C16 3 C31 C19 N2 CONECT C19 3 C28 C16 H19 CONECT N2 3 C20 C3 C16 CONECT C23 3 C4 C29 H23 CONECT C29 3 C17 C23 H29 CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT C18 3 C15 C27 H18 CONECT F1 1 C30 CONECT C12 3 N1 C5 C7 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H351 H352 CONECT C36 3 C35 O7 O6 CONECT O7 2 C36 HO7 CONECT O6 1 C36 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HO7 1 O7 END HET HR1 74 HETNAM HR1 (3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENY HETNAM 2 HR1 L-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYD HETNAM 3 HR1 ROXYHEPTANOIC ACID FORMUL HR1 C33 H33 F1 N2 O5 RESIDUE HR2 73 CONECT N1 3 C10 C3 C1 CONECT C4 3 C5 C6 C1 CONECT C5 3 C4 C9 C3 CONECT C6 4 C4 C2 H61 H62 CONECT C7 3 C15 F1 C18 CONECT C8 3 C15 C9 H8 CONECT C10 4 N1 C12 C11 H10 CONECT C13 3 N15 O14 C1 CONECT C15 3 C7 C8 H15 CONECT C17 3 C28 N15 C32 CONECT C20 4 C21 C19 H201 H202 CONECT C21 4 C20 C22 O33 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C24 4 C23 C25 H241 H242 CONECT C28 3 C17 C29 H28 CONECT F1 1 C7 CONECT C9 3 C5 C8 C14 CONECT C14 3 C9 C18 H14 CONECT C18 3 C7 C14 H18 CONECT C3 3 N1 C5 C19 CONECT C19 4 C20 C3 H191 H192 CONECT O33 2 C21 HO33 CONECT C23 4 C22 C24 O34 H23 CONECT O34 2 C23 HO34 CONECT C25 3 C24 O27 O26 CONECT O27 1 C25 CONECT O26 2 C25 HO26 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT C2 4 C6 C16 H21A H22 CONECT C16 4 C2 N15 H161 H162 CONECT N15 3 C13 C17 C16 CONECT O14 1 C13 CONECT C1 3 N1 C4 C13 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C17 C31 H32 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H28 1 C28 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO34 1 O34 CONECT HO26 1 O26 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 END HET HR2 73 HETNAM HR2 (3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENY HETNAM 2 HR2 L-1,4,5,6,7,8-HEXAHYDROPYRROLO[2,3-C]AZEPIN-2-YL]-3,5-D HETNAM 3 HR2 IHYDROXYHEPTANOIC ACID FORMUL HR2 C30 H35 F1 N2 O5 RESIDUE HRB 52 CONECT CP5 4 CP4 HP51 HP52 HP53 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 4 CP4 CP2 HP31 HP32 CONECT CP2 4 CP3 CP1 HP21 HP22 CONECT CP1 4 CP2 C5 HP11 HP12 CONECT C5 4 CP1 O1 C4 H5 CONECT O1 2 C5 C2 CONECT C2 4 O1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C5 C3 NE2 H4 CONECT NE2 3 C4 CD2 CE1 CONECT CD2 3 NE2 CG HD2 CONECT CE1 3 NE2 ND1 HE1 CONECT ND1 2 CE1 CG CONECT CG 3 CD2 ND1 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT N 3 CA CA1 HN CONECT CA1 3 N CA2 OA1 CONECT CA2 4 CA1 HA21 HA22 HA23 CONECT OA1 1 CA1 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP53 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN 1 N CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 END HET HRB 52 HETNAM HRB N-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2-PENTYLTETRAHYDROFURA HETNAM 2 HRB N-3-YL]-L-HISTIDINE FORMUL HRB C17 H27 N3 O5 RESIDUE HRG 29 CONECT N 3 CA HN1A HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG' HB1 HB2 CONECT CG 4 CG' CD HG1 HG2 CONECT CG' 4 CB CG HG'1 HG'2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT HXT 1 OXT END HET HRG 29 HETNAM HRG L-HOMOARGININE FORMUL HRG C7 H16 N4 O2 RESIDUE HRI 20 CONECT CZ 4 CH1 CH2 CL HCZ CONECT CH1 4 CZ CF1 HCH1 HCH2 CONECT CF1 4 CH1 CI1 CI2 HCF1 CONECT CI1 4 CF1 HI11 HI12 HI13 CONECT CI2 4 CF1 HI21 HI22 HI23 CONECT CH2 3 CZ OF2 OF3 CONECT OF2 1 CH2 CONECT OF3 2 CH2 HOF3 CONECT CL 1 CZ CONECT HCZ 1 CZ CONECT HCH1 1 CH1 CONECT HCH2 1 CH1 CONECT HCF1 1 CF1 CONECT HI11 1 CI1 CONECT HI12 1 CI1 CONECT HI13 1 CI1 CONECT HI21 1 CI2 CONECT HI22 1 CI2 CONECT HI23 1 CI2 CONECT HOF3 1 OF3 END HET HRI 20 HETNAM HRI ALPHA-CHLOROISOCAPROIC ACID FORMUL HRI C6 H11 Cl1 O2 RESIDUE HRP 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 OX CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OX 2 CZ3 HOX CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HE3 1 CE3 CONECT HOX 1 OX CONECT HXT 1 OXT END HET HRP 28 HETNAM HRP 5-HYDROXY-L-TRYPTOPHAN FORMUL HRP C11 H12 N2 O3 RESIDUE HSA 26 CONECT CB 4 CG CA HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT C 4 OP4 CA H41 H42 CONECT OP4 2 C P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HO2 CONECT OP3 2 P HO3 CONECT N 3 CA HN1 HN2 CONECT CA 4 CB C N HA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H41 1 C CONECT H42 1 C CONECT HO2 1 OP2 CONECT HO3 1 OP3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA END HET HSA 26 HETNAM HSA PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROP HETNAM 2 HSA YL]ESTER FORMUL HSA C6 H12 N3 O4 P1 RESIDUE HSE 17 CONECT NA 3 C1 HN1 HN2 CONECT C1 4 NA C2 C3 H1 CONECT C2 3 C1 O1 O2 CONECT C3 4 C1 C4 H31 H32 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 HO3 CONECT HN1 1 NA CONECT HN2 1 NA CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3 1 O3 END HET HSE 17 HETNAM HSE L-HOMOSERINE FORMUL HSE C4 H9 N1 O3 RESIDUE HSF 53 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT S1 4 C1 O1S O2S F CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT F 1 S1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET HSF 53 HETNAM HSF 1-HEXADECYLSULFONYL FLUORIDE FORMUL HSF C16 H33 F1 O2 S1 RESIDUE HSI 53 CONECT C60 4 C56 H601 H602 H603 CONECT C56 4 C60 C52 H561 H562 CONECT C52 4 C56 C48 H521 H522 CONECT C48 4 C52 C44 H481 H482 CONECT C44 4 C48 C40 H441 H442 CONECT C40 4 C44 C9 H401 H402 CONECT C9 4 C40 C5 C11 H9 CONECT C5 4 C9 C3 H51 H52 CONECT C3 3 C5 O1 O4 CONECT O1 2 C3 HO1 CONECT O4 1 C3 CONECT C11 3 C9 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 C21 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 C18 H16 CONECT C18 3 C16 C25 C19 CONECT C25 2 C18 C26 CONECT C26 2 C25 C27 CONECT C27 3 C26 C28 C35 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 CL1 C33 CONECT CL1 1 C32 CONECT C33 3 C32 C35 H33 CONECT C35 3 C27 C33 H35 CONECT C19 3 C18 C21 H19 CONECT C21 3 C13 C19 H21 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H9 1 C9 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H19 1 C19 CONECT H21 1 C21 END HET HSI 53 HETSYN HSI (4-(4-(2-(4-CHLOROPHENYL)ETHYNYL)PHENYL))-3-HEXYL-4-OXO HETSYN 2 HSI BUTANOIC ACID HETNAM HSI (3R)-3-{4-[(4-CHLOROPHENYL)ETHYNYL]BENZOYL}NONANOIC ACI HETNAM 2 HSI D FORMUL HSI C24 H25 Cl1 O3 RESIDUE HSL 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OD CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB OD HG2 HG3 CONECT OD 2 C CG CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG END HET HSL 14 HETNAM HSL HOMOSERINE LACTONE FORMUL HSL C4 H7 N1 O2 RESIDUE HSM 17 CONECT N 3 CA H1 H2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT H1 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET HSM 17 HETNAM HSM HISTAMINE FORMUL HSM C5 H9 N3 RESIDUE HSO 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT C 3 CA O H CONECT O 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H 1 C END HET HSO 20 HETNAM HSO HISTIDINOL FORMUL HSO C6 H10 N3 O1 1+ RESIDUE HSP 32 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 S1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 S1 CONECT C3 3 C2 C4 O4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C3 HO4 CONECT S1 3 O3 C2 C7 CONECT C7 4 S1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 P1 H101 H102 CONECT P1 4 O1 O2 C10 O5 CONECT O5 1 P1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET HSP 32 HETNAM HSP 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID FORMUL HSP C10 H15 O5 P1 S1 RESIDUE HST 45 CONECT N1 3 N2 CB1 HN1 CONECT N2 2 N1 N3 CONECT N3 2 N2 CB2 CONECT CB1 3 N1 CB2 S CONECT CB2 3 N3 CB1 CB3 CONECT CB3 3 CB2 O1 O2 CONECT O1 1 CB3 CONECT O2 2 CB3 HO2 CONECT S 2 CB1 C6 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 S C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET HST 45 HETNAM HST 4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE FORMUL HST C14 H25 N3 O2 S1 RESIDUE HSW 10 CONECT O3 2 N2 HO3 CONECT N2 3 O3 S1 HN2 CONECT S1 4 N2 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT HO3 1 O3 CONECT HN2 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET HSW 10 HETNAM HSW N-hydroxysulfamide FORMUL HSW H4 N2 O3 S1 RESIDUE HT 56 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 N2 C10 CONECT N2 2 C7 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 N3 N4 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 N4 C17 CONECT N4 2 C14 C16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N5 CONECT C20 3 C15 C19 H20 CONECT N5 3 C19 C21 C24 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 N6 H221 H222 CONECT N6 3 C22 C23 C25 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 N5 C23 H241 H242 CONECT C25 4 N6 H253 H252 H251 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN3 1 N3 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H253 1 C25 CONECT H252 1 C25 CONECT H251 1 C25 END HET HT 56 HETSYN HT HOECHST 33258 HETNAM HT 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI HETNAM 2 HT -BENZIMIDAZOLE FORMUL HT C25 H24 N6 O1 RESIDUE HT1 62 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 N2 C10 CONECT N2 2 C7 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 N3 N4 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 N4 C17 CONECT N4 2 C14 C16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N5 CONECT C20 3 C15 C19 H20 CONECT N5 3 C19 C21 C24 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 N6 H221 H222 CONECT N6 3 C22 C23 C25 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 N5 C23 H241 H242 CONECT C25 4 N6 H251 H252 H253 CONECT C26 4 O1 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN3 1 N3 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET HT1 62 HETSYN HT1 HOECHST 33342 HETNAM HT1 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI- HETNAM 2 HT1 BENZIMIDAZOLE FORMUL HT1 C27 H28 N6 O1 RESIDUE HT2 48 CONECT N1 3 C1 HN11 HN12 CONECT N2 2 C1 HN2 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N3 3 C4 C8 HN3 CONECT C8 3 N3 N4 C9 CONECT N4 2 C5 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N5 CONECT C12 3 C11 C13 N6 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N5 3 C11 C15 HN5 CONECT C15 3 N5 N6 C16 CONECT N6 2 C12 C15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 N7 N8 CONECT N7 3 C22 HN71 HN72 CONECT N8 2 C22 HN8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN5 1 N5 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN8 1 N8 END HET HT2 48 HETSYN HT2 BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258 HETNAM HT2 5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]BENZI HETNAM 2 HT2 MIDAZOLE FORMUL HT2 C22 H18 N8 RESIDUE HTA 56 CONECT C1 3 C2 N1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 3 C3 N2 O3 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C10 C11 N2 H9 CONECT C10 3 C9 N3 O4 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 C14 CONECT C13 3 C12 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 O5 CONECT C18 4 N3 H181 H182 H183 CONECT C19 4 O5 H191 H192 H193 CONECT N1 3 C1 O1 HN1 CONECT N2 3 C4 C9 HN2 CONECT N3 3 C10 C18 HN3 CONECT O1 2 N1 HO1 CONECT O2 1 C1 CONECT O3 1 C4 CONECT O4 1 C10 CONECT O5 2 C17 C19 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO1 1 O1 END HET HTA 56 HETNAM HTA N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANO HETNAM 2 HTA YL]-O-TYROSINE-N-METHYLAMIDE FORMUL HTA C19 H29 N3 O5 RESIDUE HTC 31 CONECT N1 3 S13 C2 HN1 CONECT S13 4 N1 O17 O16 C15 CONECT O17 1 S13 CONECT O16 1 S13 CONECT C15 3 S13 C19 C18 CONECT C19 3 C15 C22 H19 CONECT C22 3 C19 S20 H22 CONECT S20 2 C22 C18 CONECT C18 3 C15 S20 C21 CONECT C21 3 C18 O24 O23 CONECT O24 2 C21 H24 CONECT O23 1 C21 CONECT C2 3 N1 C4 C3 CONECT C4 3 C2 C6 O1 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C5 C CONECT C5 3 C7 C3 H5 CONECT C3 3 C2 C5 H3 CONECT O1 2 C4 HO1 CONECT C 3 C7 O O25 CONECT O 2 C HO CONECT O25 1 C CONECT HN1 1 N1 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 O24 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HO 1 O END HET HTC 31 HETNAM HTC 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CA HETNAM 2 HTC RBOXYLIC ACID FORMUL HTC C12 H9 N1 O7 S2 RESIDUE HTF 37 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 C6 H72 H73 CONECT C6 4 C7 C5 H62 H63 CONECT C5 4 C6 C4 H52 H53 CONECT C4 4 C5 C3 H42 H43 CONECT C3 4 C4 C2 H32 H33 CONECT C2 4 C3 C1 H22 H23 CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O OD CONECT O 1 C CONECT OD 2 C CG CONECT CG 4 OD CB HG2 HG3 CONECT CB 4 CA CG HB2 HB3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HN 1 N CONECT HA 1 CA CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB END HET HTF 37 HETSYN HTF N-OCTANOYL-L-HOMOSERINE LACTONE HETNAM HTF N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE FORMUL HTF C12 H21 N1 O3 RESIDUE HTG 45 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 S1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET HTG 45 HETNAM HTG HEPTYL 1-THIOHEXOPYRANOSIDE FORMUL HTG C13 H26 O5 S1 RESIDUE HTI 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA S HB2 HB3 CONECT S 2 CB CAH CONECT CAH 4 S OAI CAJ HAH CONECT OAI 2 CAH HAI CONECT CAJ 4 CAH CAK HAJ1 HAJ2 CONECT CAK 4 CAJ NAL CAM HAK CONECT NAL 3 CAK HAL1 HAL2 CONECT CAM 3 CAK OAN OAO CONECT OAN 2 CAM HAN CONECT OAO 1 CAM CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HAH 1 CAH CONECT HAI 1 OAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK 1 CAK CONECT HAL1 1 NAL CONECT HAL2 1 NAL CONECT HAN 1 OAN CONECT HXT 1 OXT END HET HTI 29 HETNAM HTI (4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SULFANYL}-L-HOMOSERIN HETNAM 2 HTI E FORMUL HTI C7 H14 N2 O5 S1 RESIDUE HTL 50 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C35 CONECT C6' 3 N1' C5' H6' CONECT C35 4 C5' N3 H351 H352 CONECT N3 3 C35 C2 C4 CONECT C2 3 N3 S1 C1' CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 N3 C5 C4A CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 2 P1 HO1 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 H22O CONECT O23 2 P2 H23O CONECT C1' 3 C2 O2' C3' CONECT O2' 1 C1' CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H351 1 C35 CONECT H352 1 C35 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H22O 1 O22 CONECT H23O 1 O23 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO1 1 O13 END HET HTL 50 HETSYN HTL 2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-M HETSYN 2 HTL ETHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX-1- HETSYN 3 HTL YL)THIAZOLIUM INNER SALT P,P'-DIOXIDE HETNAM HTL 2-ACETYL-THIAMINE DIPHOSPHATE FORMUL HTL C14 H21 N4 O8 P2 S1 1+ RESIDUE HTM 36 CONECT O1A 2 C1 H1A CONECT C1 3 O1A C2 O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 O7 H6 CONECT C7 4 C8 O7 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1B 1 C1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C6 C7 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H1A 1 O1A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HO4 1 O4 CONECT HO9 1 O9 END HET HTM 36 HETSYN HTM 3-HYDROXYPROPYL ETHER MIMETIC HETNAM HTM 6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY- HETNAM 2 HTM 4H-PYRAN-2-CARBOXYLIC ACID FORMUL HTM C11 H17 N1 O7 RESIDUE HTO 26 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET HTO 26 HETNAM HTO HEPTANE-1,2,3-TRIOL FORMUL HTO C7 H16 O3 RESIDUE HTP 26 CONECT C1 3 C2 C7 N1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C1 N18 H7 CONECT N17 3 N18 N1 HN7 CONECT N18 2 C7 N17 CONECT N1 3 C1 C5 N17 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN7 1 N17 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET HTP 26 HETNAM HTP 4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H- HETNAM 2 HTP [1,2,3]TRIAZOLO[1,5-A]PYRIDIN-8-YLIUM FORMUL HTP C7 H12 N3 O4 1+ RESIDUE HTQ 41 CONECT C1 4 C2 C7 N8 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O10 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N8 H51 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT N8 3 C1 C5 C9 CONECT C9 4 N8 H91 H92 H93 CONECT O10 2 C3 C11 CONECT C11 3 O10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 O20 H131 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H151 CONECT C16 3 C14 C18 H161 CONECT C17 3 C15 C19 H171 CONECT C18 3 C16 C19 H181 CONECT C19 3 C17 C18 H191 CONECT O20 2 C13 H201 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 O20 END HET HTQ 41 HETSYN HTQ HYDROXY-PHENYL-ACETIC ACID 8-METHYL-8-AZA-BICYCLO[3.2.1 HETSYN 2 HTQ ]OCT-3-YL ESTER HETNAM HTQ HOMOTROPINE FORMUL HTQ C16 H21 N1 O3 RESIDUE HTR 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OH CG HB CONECT OH 2 CB HH CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HH 1 OH CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT END HET HTR 28 HETNAM HTR BETA-HYDROXYTRYPTOPHANE FORMUL HTR C11 H12 N2 O3 RESIDUE HU1 85 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C12 4 C10 C14 H121 H122 CONECT C13 4 C11 C15 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C20 CONECT C19 4 N18 C22 H191 H192 CONECT C20 4 N18 C21 C26 H20 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C19 C21 C23 H22 CONECT C23 4 C21 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 3 C20 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 HN28 CONECT C29 4 N28 C30 C36 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 C33 H31 CONECT C32 4 C31 C34 H321 H322 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C32 C33 H341 H342 CONECT O35 1 C36 CONECT C36 3 C29 O35 C39 CONECT O37 1 C39 CONECT N38 3 C39 H381 H382 CONECT C39 3 C36 O37 N38 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H381 1 N38 CONECT H382 1 N38 END HET HU1 85 HETNAM HU1 TERT-BUTYL {(1S)-2-[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CYC HETNAM 2 HU1 LOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DIME HETNAM 3 HU1 THYL-3-AZABICYCLO[3.1.0]HEX-3-YL]-1-CYCLOHEXYL-2-OXOETH HETNAM 4 HU1 YL}CARBAMATE FORMUL HU1 C29 H46 N4 O6 RESIDUE HU2 97 CONECT C1 3 C2 O13 N14 CONECT C2 4 C1 C3 C10 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 H41A CONECT C5 3 C4 C6 H51 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C2 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT O13 1 C1 CONECT N14 3 C1 C15 HN14 CONECT C15 4 N14 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C20 3 C15 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 C28 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT O27 1 C28 CONECT C28 3 C23 O27 C34 CONECT O29 1 C34 CONECT N30 3 C31 C34 HN30 CONECT C31 4 N30 C32 H311 H312 CONECT C32 3 C31 O33 N35 CONECT O33 1 C32 CONECT C34 3 C28 O29 N30 CONECT N35 3 C32 C36 HN35 CONECT C36 4 N35 C37 C43 H36 CONECT C37 3 C36 C38 C39 CONECT C38 3 C37 C40 H38 CONECT C39 3 C37 C41 H39 CONECT C40 3 C38 C42 H40 CONECT C41 3 C39 C42 H41 CONECT C42 3 C40 C41 H42 CONECT C43 3 C36 O44 O45 CONECT O44 2 C43 HO44 CONECT O45 1 C43 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN30 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HO44 1 O44 END HET HU2 97 HETNAM HU2 (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4 HETNAM 2 HU2 -ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHE HETNAM 3 HU2 NYL)ACETIC ACID FORMUL HU2 C34 H52 N4 O7 RESIDUE HU4 86 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C12 4 C10 C14 H121 H122 CONECT C13 4 C11 C15 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C20 CONECT C19 4 N18 C22 H191 H192 CONECT C20 4 N18 C21 C27 H20 CONECT C21 4 C20 C22 C24 H21 CONECT C22 4 C19 C21 O23 H22 CONECT O23 2 C22 C24 CONECT C24 4 C21 O23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C27 3 C20 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 HN29 CONECT C30 4 N29 C31 C37 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 C34 H32 CONECT C33 4 C32 C35 H331 H332 CONECT C34 4 C32 C35 H341 H342 CONECT C35 4 C33 C34 H351 H352 CONECT O36 1 C37 CONECT C37 3 C30 O36 C40 CONECT O38 1 C40 CONECT N39 3 C40 H391 H392 CONECT C40 3 C37 O38 N39 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H391 1 N39 CONECT H392 1 N39 END HET HU4 86 HETNAM HU4 TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYC HETNAM 2 HU4 LOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIME HETNAM 3 HU4 THYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2 HETNAM 4 HU4 -OXOETHYL}CARBAMATE FORMUL HU4 C29 H46 N4 O7 RESIDUE HU5 82 CONECT C1 3 O2 N3 N8 CONECT O2 1 C1 CONECT N3 3 C1 C4 HN3 CONECT C4 4 N3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C14 H9 CONECT C10 4 C9 C11 C12 C13 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 4 C10 H131 H132 H133 CONECT C14 3 C9 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C18 CONECT C17 4 N16 C20 H171 H172 CONECT C18 4 N16 C19 C24 H18 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C17 C19 C21 H20 CONECT C21 4 C19 C20 C22 C23 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT C24 3 C18 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C34 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C32 H301 H302 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C30 C31 H321 H322 CONECT O33 1 C34 CONECT C34 3 C27 O33 C37 CONECT O35 1 C37 CONECT N36 3 C37 H361 H362 CONECT C37 3 C34 O35 N36 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H361 1 N36 CONECT H362 1 N36 END HET HU5 82 HETNAM HU5 (1R,2S,5S)-N-[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIO HETNAM 2 HU5 XOPROPYL]-3-[(2S)-2-{[(TERT-BUTYLAMINO)CARBONYL]AMINO}- HETNAM 3 HU5 3,3-DIMETHYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]H HETNAM 4 HU5 EXANE-2-CARBOXAMIDE FORMUL HU5 C27 H45 N5 O5 RESIDUE HUB 39 CONECT C1 3 O1 N1 C2 CONECT O1 1 C1 CONECT N1 3 C1 C5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 N1 C4 C6 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 C11 H7 CONECT C8 3 C7 C14 H8 CONECT C9 4 C10 C90 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C7 C10 C12 H11 CONECT C12 4 C4 C11 N2 C13 CONECT N2 3 C12 C90 HA CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C8 C13 C15 CONECT C15 4 C14 H151 H152 H153 CONECT C90 4 C9 N2 H901 H902 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HA 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H901 1 C90 CONECT H902 1 C90 END HET HUB 39 HETNAM HUB HUPERZINE B FORMUL HUB C16 H20 N2 O1 RESIDUE HUD 78 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C14 H9 CONECT C10 4 C9 C11 C12 C13 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 4 C10 H131 H132 H133 CONECT C14 3 C9 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C18 CONECT C17 4 N16 C20 H171 H172 CONECT C18 4 N16 C19 C24 H18 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C17 C19 C21 H20 CONECT C21 4 C19 C20 C22 C23 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT C24 3 C18 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C33 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C29 C30 H311 H312 CONECT O32 1 C33 CONECT C33 3 C27 O32 C36 CONECT O34 1 C36 CONECT N35 3 C36 H351 H352 CONECT C36 3 C33 O34 N35 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H351 1 N35 CONECT H352 1 N35 END HET HUD 78 HETNAM HUD TERT-BUTYL [(1S)-1-{[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CY HETNAM 2 HUD CLOPROPYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DI HETNAM 3 HUD METHYL-3-AZABICYCLO[3.1.0]HEX-3-YL]CARBONYL}-2,2-DIMETH HETNAM 4 HUD YLPROPYL]CARBAMATE FORMUL HUD C26 H42 N4 O6 RESIDUE HUP 38 CONECT C1 3 O1 N1 C2 CONECT O1 1 C1 CONECT N1 3 C1 C5 HN1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 N1 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C11 H7 CONECT C8 4 C7 C14 H81 H82 CONECT C9 4 C10 H91 H92 H93 CONECT C10 3 C9 C11 H10 CONECT C11 3 C7 C10 C12 CONECT C12 4 C4 C11 N2 C13 CONECT N2 3 C12 HN21 HN22 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 H151 H152 H153 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET HUP 38 HETNAM HUP HUPERAINE A FORMUL HUP C15 H20 N2 O1 RESIDUE HUX 40 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C17 CONECT N1 2 C3 C4 CONECT C3 3 N1 C2 C15 CONECT C4 3 N1 C5 C13 CONECT N2 3 C14 HN21 HN22 CONECT C14 3 N2 C15 C13 CONECT C2 3 C1 C3 HC2 CONECT C17 3 C1 C16 H17 CONECT C15 3 C3 C14 C16 CONECT C5 4 C4 C6 HC51 HC52 CONECT C13 3 C4 C14 C11 CONECT C6 4 C5 C7 C12 HC6 CONECT C7 3 C6 C8 HC7 CONECT C12 4 C6 C11 H121 H122 CONECT C8 3 C7 C9 C18 CONECT C9 4 C8 C11 HC91 HC92 CONECT C18 4 C8 C10 H181 H182 CONECT C11 4 C13 C12 C9 H11 CONECT C10 4 C18 H101 H102 H103 CONECT C16 3 C17 C15 H16 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HC2 1 C2 CONECT H17 1 C17 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H16 1 C16 END HET HUX 40 HETNAM HUX 3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCY HETNAM 2 HUX CLOOCTA[B]QUINOLIN-12-AMINE FORMUL HUX C18 H19 Cl1 N2 RESIDUE HV5 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HXT 1 OXT END HET HV5 22 HETNAM HV5 TERT-BUTYLALANINE FORMUL HV5 C6 H13 N1 O2 RESIDUE HV7 22 CONECT N 3 CB HN1 HN2 CONECT CB 4 N CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 OH CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OE CONECT OE 2 CZ CM CONECT CM 4 OE HM1 HM2 HM3 CONECT OH 2 CD1 HOH CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HOH 1 OH END HET HV7 22 HETNAM HV7 1-METHYLAMINE-2-HYDROXY-4-METHOXY-BENZENE FORMUL HV7 C8 H11 N1 O2 RESIDUE HV8 49 CONECT N 3 CA1 HN1 HN2A CONECT CA1 4 N CB1 CM HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CM 4 CA1 OH CA2 HM CONECT OH 2 CM HOH CONECT N2 3 CA2 CB2 HN2 CONECT CA2 4 CM N2 C HA2 CONECT CB2 4 N2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD4 CD3 CONECT CD4 3 CG2 CE3 HD4 CONECT CE3 3 CD4 CZ2 HE3 CONECT CD3 3 CG2 CE4 HD3 CONECT CE4 3 CD3 CZ2 HE4 CONECT CZ2 3 CE3 CE4 OE2 CONECT OE2 2 CZ2 CM2 CONECT CM2 4 OE2 HM21 HM22 HM23 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2A 1 N CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HM 1 CM CONECT HOH 1 OH CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HD3 1 CD3 CONECT HE4 1 CE4 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HXT 1 OXT END HET HV8 49 HETNAM HV8 BENZYL-2-AMINO-PARAMETHOXY-BENZYLSTATINE FORMUL HV8 C19 H24 N2 O4 RESIDUE HWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 H81 H82 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H92O CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H81 1 N8 CONECT H82 1 N8 CONECT H92O 1 O92 END HET HWD 23 HETSYN HWD WILLARDIINE HETNAM HWD 2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PRO HETNAM 2 HWD PIONIC ACID FORMUL HWD C7 H9 N3 O4 RESIDUE HWG 57 CONECT C1 3 C2 C6 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C38 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C30 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O13 CONECT C10 3 C9 C11 O16 CONECT C11 3 C10 C12 C34 CONECT C12 3 C7 C11 C39 CONECT O13 2 C9 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C10 C15 CONECT C26 4 C1 H261 H262 H263 CONECT C30 4 C5 H301 H302 H303 CONECT C34 4 C11 H341 H342 H343 CONECT C38 3 C3 N40 O42 CONECT C39 3 C12 N41 O43 CONECT N40 3 C38 N41 C45 CONECT N41 3 C39 N40 H41 CONECT O42 1 C38 CONECT O43 1 C39 CONECT C45 4 N40 C46 C50 C54 CONECT C46 4 C45 H461 H462 H463 CONECT C50 4 C45 H501 H502 H503 CONECT C54 4 C45 H541 H542 H543 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H41 1 N41 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET HWG 57 HETSYN HWG 3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2,3 HETSYN 2 HWG -DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE, BYI68 HETSYN 3 HWG 30 HETNAM HWG N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1 HETNAM 2 HWG ,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE FORMUL HWG C23 H28 N2 O4 RESIDUE HXA 56 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET HXA 56 HETNAM HXA DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID FORMUL HXA C22 H32 O2 RESIDUE HXC 101 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CM1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 2 P3 H31 CONECT O32 2 P3 H32 CONECT O33 1 P3 CONECT CM1 3 S CM2 OM2 CONECT CM2 4 CM1 CM3 HM21 HM22 CONECT CM3 4 CM2 CM4 HM31 HM32 CONECT OM2 1 CM1 CONECT CM4 4 CM3 CM5 HM41 HM42 CONECT CM5 4 CM4 CM6 HM51 HM52 CONECT CM6 4 CM5 HM61 HM62 HM63 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H31 1 O31 CONECT H32 1 O32 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 END HET HXC 101 HETNAM HXC HEXANOYL-COENZYME A FORMUL HXC C27 H46 N7 O17 P3 S1 RESIDUE HXD 39 CONECT C11 4 C10 C12 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C12 4 C11 H121 H122 H123 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O8 C2 H3 CONECT O8 2 C3 HO8 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O1 O CONECT O1 2 C1 HO1 CONECT O 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET HXD 39 HETSYN HXD 3-OH-DODECANOATE HETNAM HXD (3R)-3-HYDROXYDODECANOIC ACID FORMUL HXD C12 H24 O3 RESIDUE HXL 46 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N3 C6 CONECT N3 2 C4 C5 CONECT C5 3 N3 N4 C9 CONECT N4 3 C5 C6 HN4 CONECT C6 3 C4 N4 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O1 2 C12 C15 CONECT C15 3 O1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C18 N5 N6 CONECT N5 2 C21 HN5 CONECT N6 3 C21 HN61 HN62 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN5 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET HXL 46 HETSYN HXL 2-(4-{4-[AMINO(IMINO)METHYL]PHENOXY}PHENYL)-1H-BENZIMID HETSYN 2 HXL AZOLE-5-CARBOXIMIDAMIDE HETNAM HXL 2-(4-(4-CARBAMIMIDOYLPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZO HETNAM 2 HXL LE-6-CARBOXIMIDAMIDE FORMUL HXL C21 H18 N6 O1 RESIDUE HXP 35 CONECT C1 3 C2 C9A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 O10 C9A CONECT O10 2 C4A C5A CONECT C5A 3 O10 C5 C8A CONECT C5 3 C5A C6 H5 CONECT C6 3 C5 O6 C7 CONECT O6 2 C6 HO6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C5A C8 C9 CONECT C9 4 C8A C9A C1' H9 CONECT C9A 3 C1 C4A C9 CONECT C1' 4 C9 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 3 C2' O1' O2' CONECT O1' 1 C3' CONECT O2' 2 C3' HO2' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HO2' 1 O2' END HET HXP 35 HETNAM HXP 3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID FORMUL HXP C16 H14 O5 RESIDUE HY1 17 CONECT C1' 3 C2' C6' CA CONECT C2' 3 C1' C3' H2 CONECT C3' 3 C2' C4' H3 CONECT C4' 3 C3' C5' H4 CONECT C5' 3 C4' C6' H5 CONECT C6' 3 C1' C5' H6 CONECT CA 4 C1' C HA1 HA2 CONECT C 3 CA O H CONECT O 1 C CONECT H2 1 C2' CONECT H3 1 C3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H6 1 C6' CONECT HA1 1 CA CONECT HA2 1 CA CONECT H 1 C END HET HY1 17 HETNAM HY1 PHENYLACETALDEHYDE FORMUL HY1 C8 H8 O1 RESIDUE HY3 17 CONECT C 3 O CA HC CONECT O 1 C CONECT N 3 CA CD H CONECT CA 4 C N CB HA CONECT CB 4 CA CG O1 HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD3 HD2 CONECT O1 2 CB HO1 CONECT HC 1 C CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD3 1 CD CONECT HD2 1 CD CONECT HO1 1 O1 END HET HY3 17 HETSYN HY3 (2S,3S)-3-HYDROXYPYRROLIDINE-2-CARBALDEHYDE HETNAM HY3 3-HYDROXYPROLINE FORMUL HY3 C5 H9 N1 O2 RESIDUE HYA 19 CONECT C1 3 C2 N O1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 H41 H42 CONECT N 2 C1 O CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O 2 N HO CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO 1 O END HET HYA 19 HETNAM HYA 2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACID FORMUL HYA C4 H9 N1 O5 RESIDUE HYB 82 CONECT S1 4 O2 O3 C36 C38 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C35 CONECT C8 3 C7 C9 C13 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O14 2 C15 HO4 CONECT C15 4 O14 C17 H151 H152 CONECT N16 3 C17 C27 HN6 CONECT C17 4 C15 N16 C18 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N25 3 C26 C32 HN5 CONECT C26 4 N25 C27 C29 H26 CONECT C27 3 N16 C26 O28 CONECT O28 1 C27 CONECT C29 4 C26 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 3 N25 O33 C34 CONECT O33 1 C32 CONECT C34 4 C32 C35 C36 H34 CONECT C35 4 C7 C34 H351 H352 CONECT C36 4 S1 C34 H361 H362 CONECT C37 4 C38 H371 H372 H373 CONECT C38 4 S1 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO4 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN6 1 N16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN5 1 N25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET HYB 82 HETNAM HYB [2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-Y HETNAM 2 HYB L-PROPIONYL-VALINYL]-PHENYLALANINOL FORMUL HYB C32 H42 N2 O5 S1 RESIDUE HYC 100 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C21 H161 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C16 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C36 H281 H282 CONECT C31 4 C32 O34 N49 H31 CONECT C32 4 C31 O32 C33 H32 CONECT O32 2 C32 HO21 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 HO31 CONECT C34 4 C33 O34 C35 H34 CONECT O34 2 C31 C34 CONECT C35 4 C34 O35 H351 H352 CONECT O35 2 C35 C36 CONECT C36 3 C28 O35 O36 CONECT O36 1 C36 CONECT N41 2 C42 C46 CONECT C42 3 N41 N43 H42 CONECT N43 2 C42 C44 CONECT C44 3 N43 C45 N49 CONECT C45 3 C44 C46 N47 CONECT C46 3 N41 C45 N46 CONECT N46 3 C46 HN41 HN42 CONECT N47 2 C45 C48 CONECT C48 3 N47 N49 H48 CONECT N49 3 C31 C44 C48 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HO21 1 O32 CONECT H33 1 C33 CONECT HO31 1 O33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H42 1 C42 CONECT HN41 1 N46 CONECT HN42 1 N46 CONECT H48 1 C48 END HET HYC 100 HETSYN HYC EM-1745 HETNAM HYC O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-NO HETNAM 2 HYC NANOYL]ADENOSINE FORMUL HYC C37 H51 N5 O7 RESIDUE HYD 2 CONECT O 1 H CONECT H 1 O END HET HYD 2 HETNAM HYD HYDROXY GROUP FORMUL HYD H1 O1 1- RESIDUE HYF 91 CONECT C1 3 C37 C38 C39 CONECT C2 4 C10 H021 H022 H023 CONECT C3 4 C10 H031 H032 H033 CONECT C4 4 C5 H041 H042 H043 CONECT C5 4 C4 C6 C7 H051 CONECT C6 4 C5 H061 H062 H063 CONECT C7 3 C5 O8 C27 CONECT O8 1 C7 CONECT C9 3 C10 C11 H091 CONECT C10 3 C2 C3 C9 CONECT C11 4 C9 C33 H111 H112 CONECT C12 4 C34 H121 H122 H123 CONECT C13 4 C15 H131 H132 H133 CONECT C14 4 C15 H141 H142 H143 CONECT C15 3 C13 C14 C16 CONECT C16 3 C15 C17 H161 CONECT C17 4 C16 C31 H171 H172 CONECT C18 3 O19 C27 C31 CONECT O19 1 C18 CONECT O20 1 C30 CONECT O21 2 C28 H211 CONECT C22 4 C24 H221 H222 H223 CONECT C23 4 C24 H231 H232 H233 CONECT C24 3 C22 C23 C25 CONECT C25 3 C24 C26 H251 CONECT C26 4 C25 C29 H261 H262 CONECT C27 4 C7 C18 C28 C34 CONECT C28 3 O21 C27 C29 CONECT C29 3 C26 C28 C30 CONECT C30 3 O20 C29 C31 CONECT C31 4 C17 C18 C30 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C11 C32 C34 H331 CONECT C34 4 C12 C27 C33 C35 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C1 C36 H371 CONECT C38 4 C1 H381 H382 H383 CONECT C39 4 C1 H391 H392 H393 CONECT H021 1 C2 CONECT H022 1 C2 CONECT H023 1 C2 CONECT H031 1 C3 CONECT H032 1 C3 CONECT H033 1 C3 CONECT H041 1 C4 CONECT H042 1 C4 CONECT H043 1 C4 CONECT H051 1 C5 CONECT H061 1 C6 CONECT H062 1 C6 CONECT H063 1 C6 CONECT H091 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET HYF 91 HETSYN HYF HYPERFORIN HETNAM HYF 4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BU HETNAM 2 HYF T-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3- HETNAM 3 HYF ENE-2,9-DIONE FORMUL HYF C35 H52 O4 RESIDUE HYG 73 CONECT C1 4 C2 C6 O8 H1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 N9 H4 CONECT C5 4 C4 C6 O11 H5 CONECT C6 4 C1 C5 O18 H6 CONECT N7 3 C2 H71 H72 CONECT O8 2 C1 H8 CONECT N9 3 C4 C10 H9 CONECT C10 4 N9 H101 H102 H103 CONECT O11 2 C5 H11 CONECT C12 4 C13 C17 O29 H12 CONECT C13 4 C12 O14 O18 H13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C19 H15 CONECT C16 4 C15 C17 O21 H16 CONECT C17 4 C12 C16 O22 H17 CONECT O18 2 C6 C13 CONECT C19 4 C15 O20 H191 H192 CONECT O20 2 C19 H20 CONECT O21 2 C16 H21 CONECT O22 2 C17 C23 CONECT C23 4 O22 C24 O28 O29 CONECT C24 4 C23 C25 O30 H24 CONECT C25 4 C24 C26 O31 H25 CONECT C26 4 C25 C27 O32 H26 CONECT C27 4 C26 O28 C33 H27 CONECT O28 2 C23 C27 CONECT O29 2 C12 C23 CONECT O30 2 C24 H30 CONECT O31 2 C25 H31 CONECT O32 2 C26 H32 CONECT C33 4 C27 C34 N36 H33 CONECT C34 4 C33 O35 H341 H342 CONECT O35 2 C34 H35 CONECT N36 3 C33 H361 H362 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H8 1 O8 CONECT H9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 O30 CONECT H31 1 O31 CONECT H32 1 O32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 O35 CONECT H361 1 N36 CONECT H362 1 N36 END HET HYG 73 HETSYN HYG HYGROMIX, ANTIHELMYCIN, HYDROMYCIN B, DESTOMYSIN, ANTIB HETSYN 2 HYG IOTIC A-396-II HETNAM HYG HYGROMYCIN B FORMUL HYG C20 H37 N3 O13 RESIDUE HYI 33 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1A HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5 CONECT C5 4 SD C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 O1 HN1 CONECT O1 2 N1 HO1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN1A 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET HYI 33 HETNAM HYI (2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N-HYDROXYCARBAM HETNAM 2 HYI OYL-PROPYLMERCAPTO]BUTYRIC ACID FORMUL HYI C8 H16 N2 O6 S1 RESIDUE HYM 29 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAH 4 CAI NAG HAH1 HAH2 CONECT NAG 3 CAH CAF HAG CONECT CAF 3 NAG OAK CAD CONECT OAK 1 CAF CONECT CAD 3 CAF NAC CAE CONECT NAC 3 CAD CAA HAC CONECT CAA 3 NAC CLA CAB CONECT CLA 1 CAA CONECT CAB 3 CAA CLB CAE CONECT CLB 1 CAB CONECT CAE 3 CAD CAB CAJ CONECT CAJ 3 CAI CAE CAL CONECT CAL 3 CAJ NAP CAM CONECT NAP 3 CAL CAO HAP CONECT CAM 3 CAL OAR NAN CONECT OAR 1 CAM CONECT NAN 2 CAM CAO CONECT CAO 3 NAP NAN NAQ CONECT NAQ 3 CAO HAQ1 HAQ2 CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG 1 NAG CONECT HAC 1 NAC CONECT HAP 1 NAP CONECT HAQ1 1 NAQ CONECT HAQ2 1 NAQ END HET HYM 29 HETNAM HYM (4Z)-4-(2-AMINO-5-OXO-3,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE HETNAM 2 HYM )-2,3-DICHLORO-4,5,6,7-TETRAHYDROPYRROLO[2,3-C]AZEPIN-8 HETNAM 3 HYM (1H)-ONE FORMUL HYM C11 H9 Cl2 N5 O2 RESIDUE HYP 18 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD OD1 HG CONECT CD 4 N CG HD22 HD23 CONECT OD1 2 CG HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD22 1 CD CONECT HD23 1 CD CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET HYP 18 HETSYN HYP HYDROXYPROLINE HETNAM HYP 4-HYDROXYPROLINE FORMUL HYP C5 H9 N1 O3 RESIDUE HYQ 44 CONECT C1 4 C4 C2 C3 H1 CONECT C4 3 C1 O10 N9 CONECT O10 1 C4 CONECT N9 3 C4 C14 C6 CONECT C14 3 N9 C16 C15 CONECT C16 3 C14 C19 H16 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 N23 C17 CONECT N23 3 C20 O26 O25 CONECT O26 1 N23 CONECT O25 1 N23 CONECT C17 3 C20 C21 C15 CONECT C21 3 C17 C24 H21 CONECT C24 3 C21 C22 H24 CONECT C22 3 C24 C18 H22 CONECT C18 3 C22 C15 H18 CONECT C15 3 C14 C17 C18 CONECT C6 3 N9 O13 C2 CONECT O13 1 C6 CONECT C2 4 C1 C6 C5 H2 CONECT C5 4 C2 C12 C11 H5 CONECT C12 4 C5 C8 H121 H122 CONECT C8 4 C12 C3 H81 H82 CONECT C3 4 C1 C8 C7 H3 CONECT C7 4 C3 C11 H71 H72 CONECT C11 4 C5 C7 H111 H112 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 END HET HYQ 44 HETSYN HYQ (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2 HETSYN 2 HYQ -(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2 HETSYN 3 HYQ H)-DIONE HETNAM HYQ REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-N HETNAM 2 HYQ APHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE FORMUL HYQ C20 H18 N2 O4 RESIDUE I 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 C2 END HET I 36 HETNAM I INOSINIC ACID FORMUL I C10 H13 N4 O8 P1 RESIDUE I01 63 CONECT F96 1 C76 CONECT C76 3 F96 C75 C71 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C98 CONECT C98 4 O95 H981 H982 H983 CONECT C74 3 C75 C73 H74 CONECT C73 3 C74 C72 H73 CONECT C72 3 C73 O92 C71 CONECT O92 2 C72 H92 CONECT C71 3 C76 C72 C61 CONECT C61 3 C71 O62 C54 CONECT O62 1 C61 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 O43 O41 CONECT O43 1 C42 CONECT O41 2 C42 C37 CONECT C37 4 O41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET I01 63 HETNAM I01 (4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC A HETNAM 2 I01 CID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL EST HETNAM 3 I01 ER FORMUL I01 C27 H26 F1 N3 O6 RESIDUE I02 69 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 N1 C17 H7 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 O1 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C29 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N2 CONECT C14 3 C9 C13 H14 CONECT N2 3 C13 S1 C16 CONECT S1 4 N2 C15 O2 O3 CONECT C15 4 S1 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C17 4 C7 H171 H172 H173 CONECT F1 1 C5 CONECT C20 4 N3 C21 C22 C30 CONECT N3 3 C20 HN31 HN32 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C26 H221 H222 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C22 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N35 2 N4 C30 CONECT N4 2 N35 C29 CONECT C29 3 C11 N4 O4 CONECT O4 2 C29 C30 CONECT C30 3 C20 N35 O4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 END HET I02 69 HETNAM I02 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIA HETNAM 2 I02 ZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(ME HETNAM 3 I02 THYLSULFONYL)AMINO]BENZAMIDE FORMUL I02 C28 H30 F1 N5 O4 S1 RESIDUE I03 71 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 N1 C17 H7 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 O1 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N2 CONECT C14 3 C9 C13 H14 CONECT N2 3 C13 S1 C16 CONECT S1 4 N2 C15 O2 O3 CONECT C15 4 S1 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C17 4 C7 H171 H172 H173 CONECT F1 1 C5 CONECT C18 3 C11 O4 O5 CONECT O4 2 C18 C19 CONECT O5 1 C18 CONECT C19 4 O4 C20 H191 H192 CONECT C20 4 C19 N3 C21 C22 CONECT N3 3 C20 HN31 HN32 CONECT C21 4 C20 O6 H211 H212 CONECT C22 4 C20 C26 H221 H222 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C22 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O6 2 C21 HO6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT HO6 1 O6 END HET I03 71 HETSYN I03 N-[1-BENZYL-2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]-N'-{[(1R) HETSYN 2 I03 -1-(4-FLUOROPHENYL)ETHYL]-5-[N-METHYL-N-(METHYLSULFONYL HETSYN 3 I03 )AMINO]}ISOPHTHALIMIDE HETNAM I03 (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FL HETNAM 2 I03 UOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFON HETNAM 3 I03 YL)AMINO]BENZOATE FORMUL I03 C28 H32 F1 N3 O6 S1 RESIDUE I04 64 CONECT F96 1 C76 CONECT C76 3 F96 C75 C71 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C98 CONECT C98 4 O95 H981 H982 H983 CONECT C74 3 C75 C73 H74 CONECT C73 3 C74 C72 H73 CONECT C72 3 C73 O92 C71 CONECT O92 2 C72 H92 CONECT C71 3 C76 C72 C61 CONECT C61 3 C71 O62 C54 CONECT O62 1 C61 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 O43 N41 CONECT O43 1 C42 CONECT N41 3 C42 C37 H41 CONECT C37 4 N41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H41 1 N41 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET I04 64 HETNAM I04 N-{(3R,4R)-4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)- HETNAM 2 I04 BENZOYLAMINO]-AZEPAN-3-YL}ISONICOTINAMIDE FORMUL I04 C27 H27 F1 N4 O5 RESIDUE I05 64 CONECT F96 1 C76 CONECT C76 3 F96 C75 C71 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C97 CONECT C97 4 O95 H971 H972 H973 CONECT C74 3 C75 C73 H74 CONECT C73 3 C74 C72 H73 CONECT C72 3 C73 O92 C71 CONECT O92 2 C72 H92 CONECT C71 3 C76 C72 C61 CONECT C61 3 C71 O62 C54 CONECT O62 1 C61 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 4 C51 O41 H421 H422 CONECT O41 2 C42 C37 CONECT C37 4 O41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET I05 64 HETNAM I05 (3R,4R)-N-{4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)- HETNAM 2 I05 BENZYLOXY]-AZEPAN-3-YL}-ISONICOTINAMIDE FORMUL I05 C27 H28 F1 N3 O5 RESIDUE I06 34 CONECT C7 3 C8 C12 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H111 CONECT C12 3 C7 C11 H121 CONECT C13 3 C9 O13 N14 CONECT O13 1 C13 CONECT N14 3 C13 N15 CA CONECT N15 3 N14 C16 H15 CONECT C16 3 C10 N15 O16 CONECT O16 1 C16 CONECT CA 4 N14 CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ1 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H15 1 N15 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT HZ1 1 CZ END HET I06 34 HETNAM I06 2-PHENETHYL-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE FORMUL I06 C16 H14 N2 O2 RESIDUE I08 64 CONECT F96 1 C76 CONECT C76 3 F96 C75 C71 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C98 CONECT C98 4 O95 H981 H982 H983 CONECT C74 3 C75 C73 H74 CONECT C73 3 C74 C72 H73 CONECT C72 3 C73 O92 C71 CONECT O92 2 C72 H92 CONECT C71 3 C76 C72 C61 CONECT C61 3 C71 O62 C54 CONECT O62 1 C61 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 C41 H42 CONECT C41 3 C42 C37 H41 CONECT C37 4 C41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET I08 64 HETNAM I08 (3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6-HYDROXY-3-METHOXY- HETNAM 2 I08 BENZOYL)-PHENYL]-VINYL}-AZEPAN-3-YL)-ISONICOTINAMIDE FORMUL I08 C28 H28 F1 N3 O4 RESIDUE I0G 39 CONECT C4 4 C6 C2 C23 H4 CONECT C6 3 C4 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 O9 CONECT C10 3 C8 C11 H10 CONECT C17 3 C16 C18 H17 CONECT C21 3 C22 C19 H21 CONECT C22 3 C21 C16 H22 CONECT C24 4 C1 C23 H241 H242 CONECT C1 4 C24 C2 H11A H12 CONECT C2 4 C4 C1 C14 H2 CONECT O9 2 C8 HO9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 O13 CONECT O13 2 C12 C14 CONECT C14 4 C2 O13 C16 H14 CONECT C16 3 C17 C22 C14 CONECT C18 3 C17 C19 H18 CONECT C19 3 C21 C18 O20 CONECT O20 2 C19 HO20 CONECT C23 4 C4 C24 H231 H232 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT HO20 1 O20 CONECT H231 1 C23 CONECT H232 1 C23 END HET I0G 39 HETNAM I0G (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDR HETNAM 2 I0G OCYCLOPENTA[C]CHROMEN-8-OL FORMUL I0G C18 H18 O3 RESIDUE I10 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 C4 CONECT C7 3 C3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C9 C14 C16 H13 CONECT C14 3 C13 N29 O15 CONECT C16 4 C13 C17 H161 H162 CONECT C20 4 C17 H201 H202 H203 CONECT C24 4 C17 H241 H242 H243 CONECT N29 3 C14 C30 HN2 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C35 O34 H31 CONECT C35 4 C31 N36 H351 H352 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O15 1 C14 CONECT C17 4 C16 C20 C24 H17 CONECT O34 2 C31 HO3 CONECT N36 3 C35 S39 HN3 CONECT S39 4 N36 O40 O41 C42 CONECT O40 1 S39 CONECT O41 1 S39 CONECT C42 3 S39 N43 C47 CONECT N43 2 C42 C44 CONECT C44 3 N43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN2 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT HO3 1 O34 CONECT HN3 1 N36 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 END HET I10 65 HETNAM I10 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSU HETNAM 2 I10 LFONYL)AMINO-2-PROPANONE FORMUL I10 C26 H31 N3 O4 S1 RESIDUE I11 68 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 S19 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT S19 4 C3 O43 O44 N20 CONECT O43 1 S19 CONECT O44 1 S19 CONECT N20 3 S19 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 3 C21 O42 N23 CONECT O42 1 C22 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 C34 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 H27 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 3 C30 C32 H31 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 3 C24 O41 N35 CONECT O41 1 C34 CONECT N35 3 C34 C36 C40 CONECT C36 4 N35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 N35 C39 H401 H402 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 N23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 END HET I11 68 HETNAM I11 [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHY HETNAM 2 I11 L]ALANYL]PIPERIDINE FORMUL I11 C22 H36 N5 O4 S1 1+ RESIDUE I12 90 CONECT N1 2 C1 O1 CONECT C1 3 N1 C2 C5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 4 C3 H41 H42 H43 CONECT O1 2 N1 C3 CONECT C5 3 C1 O2 N2 CONECT O2 1 C5 CONECT N2 3 C5 C6 HN2 CONECT C6 4 N2 C7 C8 H6 CONECT C7 3 C6 O3 N3 CONECT O3 1 C7 CONECT C8 4 C6 H81 H82 H83 CONECT N3 3 C7 C9 HN3 CONECT C9 4 N3 C10 C13 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C9 O4 N4 CONECT O4 1 C13 CONECT N4 3 C13 C14 HN4 CONECT C14 4 N4 C15 C19 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 3 C14 O5 N5 CONECT O5 1 C19 CONECT N5 3 C19 C20 HN5 CONECT C20 4 N5 C21 C26 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O6 O7 CONECT O6 1 C23 CONECT O7 2 C23 C24 CONECT C24 4 O7 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C20 C27 H261 H262 CONECT C27 4 C26 C28 C30 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N6 H291 H292 CONECT N6 3 C29 C30 HN6 CONECT C30 3 C27 N6 O8 CONECT O8 1 C30 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN4 1 N4 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN6 1 N6 END HET I12 90 HETSYN I12 (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-MET HETSYN 2 I12 HYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYR HETSYN 3 I12 YLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL) HETSYN 4 I12 -PENT-2-ENOIC ACID ETHYL ESTER HETNAM I12 N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~ HETNAM 2 I12 1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]M HETNAM 3 I12 ETHYL}BUT-2-ENYL)-L-LEUCINAMIDE FORMUL I12 C30 H46 N6 O8 RESIDUE I17 61 CONECT C26 4 N9 C30 C27 H261 CONECT N9 3 C26 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N10 CONECT C6 3 N1 C5 N18 CONECT N1 2 C2 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H81 CONECT N18 3 C6 C19 H181 CONECT C19 4 N18 C20 H191 H192 CONECT C25 3 C24 C20 H251 CONECT C24 3 C25 C23 H241 CONECT C23 3 C24 C22 H231 CONECT C22 3 C23 C21 H221 CONECT C21 3 C22 C20 H211 CONECT C20 3 C19 C25 C21 CONECT N10 3 C2 C11 H101 CONECT C11 4 N10 C16 C12 H111 CONECT C14 4 C15 C13 N17 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C14 C12 H131 H132 CONECT N17 3 C14 H171 H172 CONECT C30 4 C26 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C29 C27 H281 H282 CONECT H261 1 C26 CONECT H81 1 C8 CONECT H181 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H251 1 C25 CONECT H241 1 C24 CONECT H231 1 C23 CONECT H221 1 C22 CONECT H211 1 C21 CONECT H101 1 N10 CONECT H111 1 C11 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 END HET I17 61 HETNAM I17 2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-C HETNAM 2 I17 YCLOPENTYLPURINE FORMUL I17 C23 H31 N7 RESIDUE I1H 64 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C23 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C7 CONECT O8 2 C2 C9 CONECT C9 4 O8 C10 H9C1 H9C2 CONECT C10 4 C9 C13 H101 H102 CONECT C13 3 C10 C16 C20 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 CL22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C13 C19 CL21 CONECT CL21 1 C20 CONECT CL22 1 C18 CONECT C23 3 C4 N24 O52 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C29 C33 H26 CONECT C29 4 C26 C30 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C43 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C26 C32 H331 H332 CONECT C43 3 N31 C44 C48 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 N46 H45 CONECT N46 2 C45 C47 CONECT C47 3 N46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT O52 1 C23 CONECT C7 4 O7 H7C1 H7C2 H7C3 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET I1H 64 HETNAM I1H 3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-PYRIDI HETNAM 2 I1H N-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE FORMUL I1H C27 H29 Cl2 N3 O3 RESIDUE I1N 22 CONECT C1 3 C2 C6 O1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET I1N 22 HETNAM I1N (2S,3R,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXANONE FORMUL I1N C6 H10 O6 RESIDUE I1P 56 CONECT C22 3 C17 C21 H22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C7 3 C10 C9 N4 CONECT C6 3 C1 N5 H6 CONECT C3 3 C2 N4 N8 CONECT N5 2 C6 N4 CONECT C11 3 C10 C13 H11 CONECT C10 3 C7 C11 N15 CONECT C9 3 C7 N8 H9 CONECT C17 3 C22 C18 N16 CONECT C14 3 N15 N13 N16 CONECT C13 3 C11 N13 H13 CONECT N15 2 C10 C14 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S23 CONECT N4 3 C7 C3 N5 CONECT N8 2 C3 C9 CONECT N13 2 C14 C13 CONECT N16 3 C17 C14 H16 CONECT C21 3 C22 C20 H21 CONECT S23 4 C20 N24 O31 O32 CONECT N24 3 S23 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT O31 1 S23 CONECT O32 1 S23 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H16 1 N16 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET I1P 56 HETSYN I1P N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]PYRIDAZ HETSYN 2 I1P IN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE HETNAM I1P 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]- FORMUL I1P C21 H24 N8 O2 S1 RESIDUE I20 74 CONECT C1 4 C2 H11 H12A H13A CONECT C2 4 C1 N3 P4 H2 CONECT O5 1 P4 CONECT C7 4 C8 P4 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C8 N34 O33 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C27 4 C32 C28 H271 H272 CONECT N29 3 C28 H291 H292 CONECT C30 3 C32 O31 N3 CONECT C32 4 C27 C30 H321 H322 CONECT C35 4 N34 C37 C36 H35 CONECT NZ 1 CE CONECT CE 2 NZ CD CONECT CD 4 CE CG N HD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N HA1 HA2 CONECT N 3 CD CA C CONECT C 3 N O C28 CONECT O 1 C CONECT C28 4 C27 N29 C H28 CONECT O31 1 C30 CONECT N3 3 C2 C30 HN3 CONECT P4 4 C2 O5 C7 O6 CONECT O6 2 P4 HO6 CONECT N34 3 C10 C35 HN34 CONECT C37 3 C35 O39 O38 CONECT O39 2 C37 HO39 CONECT O38 1 C37 CONECT C36 4 C35 H361 H362 H363 CONECT O33 1 C10 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT HD 1 CD CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT H28 1 C28 CONECT HN3 1 N3 CONECT HO6 1 O6 CONECT HN34 1 N34 CONECT HO39 1 O39 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET I20 74 HETNAM I20 (2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-amino-5-[(2S)-2-c HETNAM 2 I20 yanopyrrolidin-1-yl]-5-oxopentanoyl}amino)ethyl](hydrox HETNAM 3 I20 y)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid FORMUL I20 C25 H36 N5 O7 P1 RESIDUE I22 33 CONECT O8 2 P1 HO8 CONECT P1 4 O8 O9 O10 O7 CONECT O9 1 P1 CONECT O10 2 P1 HO10 CONECT O7 2 P1 C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C1 H3 CONECT O3 2 C3 HO3 CONECT C1 3 C3 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 HO2 CONECT HO8 1 O8 CONECT HO10 1 O10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET I22 33 HETSYN I22 7-O-PHOSPHONO-D-ALTRO-HEPT-2-ULOSE; SEDOHEPTULOSE 7-PHO HETSYN 2 I22 SPHATE HETNAM I22 D-ALTRO-HEPT-2-ULOSE 7-PHOSPHATE FORMUL I22 C7 H15 O10 P1 RESIDUE I2P 39 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 P2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P2 4 O2 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 HO22 CONECT O23 2 P2 HO23 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO52 1 O52 CONECT HO53 1 O53 END HET I2P 39 HETSYN I2P D-MYO-INOSITOL-2,4,5-TRISPHOSPHATE HETNAM I2P D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE FORMUL I2P C6 H15 O15 P3 RESIDUE I38 22 CONECT S 2 C1 HS CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C51 C6 H5 CONECT C51 4 C5 H511 H512 H513 CONECT C6 3 C5 O62 O61 CONECT O62 1 C6 CONECT O61 2 C6 HO61 CONECT HS 1 S CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HO61 1 O61 END HET I38 22 HETNAM I38 N-(3-MERCAPTOPROPANOYL)-D-ALANINE FORMUL I38 C6 H11 N1 O3 S1 RESIDUE I3A 18 CONECT O 1 C3' CONECT C3' 3 O C3 H3' CONECT C3 3 C3' C2 C9 CONECT C2 3 C3 N H2 CONECT N 3 C2 C8 HN CONECT C8 3 N C9 C7 CONECT C9 3 C3 C8 C4 CONECT C4 3 C9 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 H7 CONECT H3' 1 C3' CONECT H2 1 C2 CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET I3A 18 HETNAM I3A 1H-INDOLE-3-CARBALDEHYDE FORMUL I3A C9 H7 N1 O1 RESIDUE I3N 42 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 N9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C6 C10 C17 CONECT C10 3 N9 C11 C16 CONECT C11 3 C5 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O14 O15 CONECT O14 2 C13 HXT CONECT O15 1 C13 CONECT C16 4 C10 H161 H162 H163 CONECT C17 4 N9 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HXT 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET I3N 42 HETNAM I3N 1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID FORMUL I3N C19 H19 N1 O3 RESIDUE I3P 39 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 HO12 CONECT O13 2 P1 HO13 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO52 1 O52 CONECT HO53 1 O53 END HET I3P 39 HETNAM I3P D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE FORMUL I3P C6 H15 O15 P3 RESIDUE I3S 39 CONECT O11 2 P3 H11 CONECT P3 4 O11 O12 O10 O3 CONECT O12 2 P3 H12 CONECT O10 1 P3 CONECT O3 2 P3 C3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 C6 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 OP2 OP3 OP1 CONECT OP2 1 P1 CONECT OP3 2 P1 HP3 CONECT OP1 2 P1 HP1 CONECT C6 4 C1 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 OP5 OP6 OP4 CONECT OP5 2 P4 HP5 CONECT OP6 2 P4 HP6 CONECT OP4 1 P4 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HP3 1 OP3 CONECT HP1 1 OP1 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HP5 1 OP5 CONECT HP6 1 OP6 END HET I3S 39 HETNAM I3S (1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL FORMUL I3S C6 H15 O15 P3 RESIDUE I40 42 CONECT C1 4 C2 C10 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C11 H42 H41 CONECT C5 3 C11 C12 N2 CONECT C6 3 C7 C12 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C13 H9 CONECT N1 2 C10 C13 CONECT C10 3 C1 N1 C11 CONECT C11 3 C4 C5 C10 CONECT C12 3 C5 C6 C13 CONECT C13 3 C9 N1 C12 CONECT N2 3 C5 C14 H2N1 CONECT I1 1 C17 CONECT C14 4 N2 C15 H142 H141 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 I1 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H2N1 1 N2 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET I40 42 HETNAM I40 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE FORMUL I40 C20 H19 I1 N2 RESIDUE I42 6 CONECT V 4 OV1 OV2 OV3 OV4 CONECT OV1 1 V CONECT OV2 1 V CONECT OV3 1 V CONECT OV4 2 V HV4 CONECT HV4 1 OV4 END HET I42 6 HETSYN I42 VANADATE HETNAM I42 HYDROXY(DIOXIDO)OXOVANADIUM FORMUL I42 H1 O4 V1 2- RESIDUE I48 49 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 NA1 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT NA1 3 C4 CA2 HA1 CONECT CA2 4 NA1 CA3 HA21 HA22 CONECT CA3 4 CA2 OA4 HA31 HA32 CONECT OA4 2 CA3 C21 CONECT C21 3 OA4 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 NB1 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 4 C25 H271 H272 H273 CONECT NB1 3 C23 SB2 HB1 CONECT SB2 4 NB1 OBA OBB C31 CONECT OBA 1 SB2 CONECT OBB 1 SB2 CONECT C31 3 SB2 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA1 1 NA1 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HB1 1 NB1 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET I48 49 HETNAM I48 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BE HETNAM 2 I48 NZENESULFONAMIDE FORMUL I48 C20 H22 N3 O3 S1 1+ RESIDUE I4B 24 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' C4' H2' CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT C4' 4 C2' H4'1 H4'2 H4'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET I4B 24 HETNAM I4B ISOBUTYLBENZENE FORMUL I4B C10 H14 RESIDUE I4P 44 CONECT O41 2 P1 H41 CONECT P1 4 O41 O21 O31 O11 CONECT O21 1 P1 CONECT O31 2 P1 H31 CONECT O11 2 P1 C1 CONECT C1 4 O11 C2 C6 H1 CONECT C2 4 C1 O16 C3 H2 CONECT O16 2 C2 H16 CONECT C3 4 C2 O15 C4 H3 CONECT O15 2 C3 P5 CONECT P5 4 O15 O45 O25 O35 CONECT O45 1 P5 CONECT O25 2 P5 H25 CONECT O35 2 P5 H35 CONECT C4 4 C3 O14 C5 H4 CONECT O14 2 C4 P4 CONECT P4 4 O14 O44 O24 O34 CONECT O44 2 P4 H44 CONECT O24 1 P4 CONECT O34 2 P4 H34 CONECT C5 4 C4 O13 C6 H5 CONECT O13 2 C5 H13 CONECT C6 4 C1 C5 O12 H6 CONECT O12 2 C6 P2 CONECT P2 4 O12 O42 O22 O32 CONECT O42 2 P2 H42 CONECT O22 2 P2 H22 CONECT O32 1 P2 CONECT H41 1 O41 CONECT H31 1 O31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H16 1 O16 CONECT H3 1 C3 CONECT H25 1 O25 CONECT H35 1 O35 CONECT H4 1 C4 CONECT H44 1 O44 CONECT H34 1 O34 CONECT H5 1 C5 CONECT H13 1 O13 CONECT H6 1 C6 CONECT H42 1 O42 CONECT H22 1 O22 END HET I4P 44 HETNAM I4P (1S,3R,4R,6S)-1,3,4,6-TETRAPKISPHOSPHATE FORMUL I4P C6 H16 O18 P4 RESIDUE I52 82 CONECT C38 4 C39 C37 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C37 4 C38 C36 H371 H372 CONECT C35 4 C36 C32 H351 H352 CONECT C36 4 C37 C35 H361 H362 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT N8 3 C7 C9 C13 CONECT C7 4 N8 C6 H71 H72 CONECT C9 4 N8 C10 H91 H92 CONECT C13 4 N8 C12 H131 H132 CONECT O11 2 C12 C10 CONECT C12 4 C13 O11 H121 H122 CONECT C10 4 C9 O11 H101 H102 CONECT C31 3 C30 C32 H31 CONECT C23 4 C25 C24 C4 H23 CONECT O26 1 C3 CONECT C4 4 C23 N5 C3 H4 CONECT C6 4 C7 N5 H61 H62 CONECT S14 4 N5 O21 C15 O22 CONECT N5 3 C4 C6 S14 CONECT C3 3 O26 C4 N2 CONECT O1 2 N2 H1 CONECT N2 3 C3 O1 H2 CONECT O21 1 S14 CONECT O41 1 C28 CONECT C28 3 O41 N27 C29 CONECT N27 3 C28 C18 H27 CONECT C29 3 C28 C34 C30 CONECT C33 3 C34 C32 H33 CONECT C34 3 C29 C33 H34 CONECT C30 3 C31 C29 H30 CONECT C32 3 C35 C31 C33 CONECT C16 3 C15 C17 H16 CONECT C18 3 N27 C17 C19 CONECT C15 3 S14 C16 C20 CONECT O22 1 S14 CONECT C20 3 C15 C19 H20 CONECT C17 3 C16 C18 H17 CONECT C19 3 C18 C20 H19 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1 1 O1 CONECT H2 1 N2 CONECT H27 1 N27 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H30 1 C30 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 END HET I52 82 HETSYN I52 SC-74020 HETNAM I52 N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN HETNAM 2 I52 -4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE FORMUL I52 C29 H42 N4 O6 S1 RESIDUE I58 30 CONECT N 3 CA H H2 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB F CD HG CONECT F 1 CG CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CX HZ CONECT CX 3 NZ NX CT CONECT NX 2 CX HNX CONECT CT 4 CX HT1 HT2 HT3 CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HNX 1 NX CONECT HT1 1 CT CONECT HT2 1 CT CONECT HT3 1 CT END HET I58 30 HETNAM I58 4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE FORMUL I58 C8 H16 F1 N3 O2 RESIDUE I59 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 4 C10 O12 P13 H11 CONECT O12 2 C11 H12 CONECT P13 4 C11 O15 O16 O17 CONECT O15 1 P13 CONECT O16 2 P13 H16 CONECT O17 2 P13 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 O12 CONECT H16 1 O16 CONECT H17 1 O17 END HET I59 27 HETSYN I59 DPI59 HETNAM I59 HYDROXY(1-NAPHTHYL)METHYLPHOSPHONIC ACID FORMUL I59 C11 H11 O4 P1 RESIDUE I5C 34 CONECT I 1 C5 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 I C6 C4 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET I5C 34 HETNAM I5C 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL I5C C9 H13 I1 N3 O7 P1 RESIDUE I5P 49 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 P1 CONECT P1 4 O11 O21 O31 O41 CONECT O21 1 P1 CONECT O31 2 P1 H31 CONECT O41 2 P1 H41 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 1 P2 CONECT O32 2 P2 H32 CONECT O42 2 P2 H42 CONECT O13 2 C3 P3 CONECT P3 4 O13 O23 O33 O43 CONECT O23 1 P3 CONECT O33 2 P3 H33 CONECT O43 2 P3 H43 CONECT O14 2 C4 P4 CONECT P4 4 O14 O24 O34 O44 CONECT O24 1 P4 CONECT O34 2 P4 H34 CONECT O44 2 P4 H44 CONECT O15 2 C5 P5 CONECT P5 4 O15 O25 O35 O45 CONECT O25 1 P5 CONECT O35 2 P5 H35 CONECT O45 2 P5 H45 CONECT O16 2 C6 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H31 1 O31 CONECT H41 1 O41 CONECT H32 1 O32 CONECT H42 1 O42 CONECT H33 1 O33 CONECT H43 1 O43 CONECT H34 1 O34 CONECT H44 1 O44 CONECT H35 1 O35 CONECT H45 1 O45 CONECT H16 1 O16 END HET I5P 49 HETNAM I5P INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE FORMUL I5P C6 H17 O21 P5 RESIDUE I5S 50 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C30 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C29 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8C1 H8C2 CONECT C9 4 C8 N10 H9C1 H9C2 CONECT N10 3 C9 C13 H10 CONECT C13 4 N10 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 S16 H15 CONECT S16 4 N15 O17 O18 C19 CONECT O17 1 S16 CONECT O18 1 S16 CONECT C19 3 S16 C20 C28 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C23 C27 CONECT C29 3 C5 C30 H29 CONECT C30 3 C2 C29 H30 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 END HET I5S 50 HETNAM I5S ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)E HETNAM 2 I5S THYLAMINO)ETHYL)AMIDE FORMUL I5S C20 H22 Cl1 N3 O3 S1 RESIDUE I7A 22 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT S2 4 O3 O4 N2 C3 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N2 3 S2 HN21 HN22 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 S2 C2 C4 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 CL2 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C4 CONECT CL2 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2 1 C2 CONECT H6 1 C6 END HET I7A 22 HETNAM I7A 4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE FORMUL I7A C6 H6 Cl2 N2 O4 S2 RESIDUE I7B 24 CONECT C2 3 C1 C3 H2 CONECT C1 3 C2 C6 S1 CONECT C6 3 C1 C5 N3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 CL1 CONECT C3 3 C2 C4 S2 CONECT S1 4 C1 N1 O2 O1 CONECT N1 3 S1 HN11 HN12 CONECT O2 1 S1 CONECT O1 1 S1 CONECT S2 4 C3 N2 O3 O4 CONECT N2 3 S2 HN21 HN22 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 C6 HN31 HN32 CONECT CL1 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET I7B 24 HETNAM I7B 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE FORMUL I7B C6 H8 Cl1 N3 O4 S2 RESIDUE I7C 27 CONECT C2 3 C1 C3 H2 CONECT C1 3 C2 C6 S1 CONECT C6 3 C1 C5 N3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C2 C4 S2 CONECT S1 4 C1 N1 O1 O2 CONECT N1 3 S1 HN11 HN12 CONECT O1 1 S1 CONECT O2 1 S1 CONECT S2 4 C3 N2 O3 O4 CONECT N2 3 S2 HN21 HN22 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 C6 HN31 HN32 CONECT C7 4 C4 F1 F2 F3 CONECT F1 1 C7 CONECT F2 1 C7 CONECT F3 1 C7 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET I7C 27 HETNAM I7C 4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1,3-DISULFONAMIDE FORMUL I7C C7 H8 F3 N3 O4 S2 RESIDUE I84 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 C15 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C2 H111 H112 H113 CONECT C15 4 C3 C16 H151 H152 CONECT C16 3 C15 N19 O21 CONECT N19 3 C16 C20 H19 CONECT C20 3 N19 C22 C26 CONECT O21 1 C16 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 C33 CONECT C24 3 C23 C25 S37 CONECT C25 3 C24 C26 C29 CONECT C26 3 C20 C25 H26 CONECT C29 4 C25 H291 H292 H293 CONECT C33 4 C23 H331 H332 H333 CONECT S37 4 C24 N38 O45 O46 CONECT N38 3 S37 C39 H38 CONECT C39 4 N38 C40 H391 H392 CONECT C40 3 C39 O43 O44 CONECT O43 2 C40 H43 CONECT O44 1 C40 CONECT O45 1 S37 CONECT O46 1 S37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 N19 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H38 1 N38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H43 1 O43 END HET I84 49 HETSYN I84 INHIBITOR IDD 384 HETNAM I84 [2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL HETNAM 2 I84 ]-GLYCINE FORMUL I84 C19 H22 N2 O5 S1 RESIDUE I96 40 CONECT C1 3 C2 N3 C4 CONECT C2 3 C1 C5 C6 CONECT N3 3 C1 C7 HN3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 4 C2 C10 C11 H6 CONECT C7 3 N3 N12 N13 CONECT C8 3 C4 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C10 4 C6 H101 H102 H103 CONECT C11 4 C6 H111 H112 H113 CONECT N12 2 C7 C14 CONECT N13 3 C7 N15 HN13 CONECT C14 3 N12 N15 S16 CONECT N15 2 N13 C14 CONECT S16 2 C14 C17 CONECT C17 4 S16 C18 H171 H172 CONECT C18 3 C17 C19 S20 CONECT C19 3 C18 C21 H19 CONECT S20 2 C18 C22 CONECT C21 3 C19 C22 H21 CONECT C22 3 S20 C21 H22 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN13 1 N13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET I96 40 HETNAM I96 N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2, HETNAM 2 I96 4-TRIAZOL-5-AMINE FORMUL I96 C16 H18 N4 S2 RESIDUE IA 56 CONECT C 3 C2 C4 H CONECT C1 3 C3 C5 C6 CONECT C2 3 C C3 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 C C5 I CONECT C5 3 C1 C4 H5 CONECT C6 3 C1 N1 N2 CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT N1 3 C6 C7 HN1 CONECT N2 2 C6 C8 CONECT C13 3 C11 N3 N4 CONECT C14 3 C15 C19 N3 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N6 CONECT C19 3 C14 C18 H19 CONECT N3 3 C13 C14 HN3 CONECT N4 2 C13 C15 CONECT N6 3 C18 C20 C23 CONECT N7 4 C21 C22 C24 HN7 CONECT C20 4 N6 C21 H201 H202 CONECT C21 4 N7 C20 H211 H212 CONECT C22 4 N7 C23 H221 H222 CONECT C23 4 N6 C22 H231 H232 CONECT C24 4 N7 H241 H242 H243 CONECT I 1 C4 CONECT H 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET IA 56 HETNAM IA 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BE HETNAM 2 IA NZIMIDAZOLE FORMUL IA C25 H24 I1 N6 1+ RESIDUE IAA 38 CONECT O4 2 C18 HO4 CONECT C18 3 O4 O3 C17 CONECT O3 1 C18 CONECT C17 4 C18 O2 H171 H172 CONECT O2 2 C17 N3 CONECT N3 2 O2 C10 CONECT C10 3 N3 C9 C12 CONECT C9 3 C10 C8 N2 CONECT C8 3 C9 C7 C6 CONECT C7 3 C8 O1 N1 CONECT O1 1 C7 CONECT N1 2 C7 C1 CONECT C1 3 N1 C2 C6 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C1 C5 CONECT N2 2 C9 C11 CONECT C11 3 N2 C16 C12 CONECT C16 4 C11 C15 H161 H162 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C10 C11 C13 CONECT HO4 1 O4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET IAA 38 HETSYN IAA 2-{O-[2'-(2-OXO-(2H3H)INDOLE-3-YLIDENE)-(2'H3'H)INDOLE- HETSYN 2 IAA 3'-YLIDENE]-AMINOOXY}-ACETATE HETNAM IAA ({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE HETNAM 2 IAA ]AMINO}OXY)ACETIC ACID FORMUL IAA C18 H13 N3 O4 RESIDUE IAB 87 CONECT C1X 4 C2X O1X O5X H1X CONECT C2X 4 C1X C3X O2X H2X CONECT C3X 4 C2X C4X O3X H3X CONECT C4X 4 C3X C5X O4X H4X CONECT C5X 4 C4X C6X O5X H5X CONECT C6X 4 C5X O6X H6X1 H6X2 CONECT O1X 2 C1X C6W CONECT O2X 2 C2X H5 CONECT O3X 2 C3X H4 CONECT O4X 2 C4X C1Y CONECT O5X 2 C1X C5X CONECT O6X 2 C6X H6X CONECT C1Y 4 O4X C2Y O5Y H1Y CONECT C2Y 4 C1Y C3Y O2Y H2Y CONECT C3Y 4 C2Y C4Y O3Y H3Y CONECT C4Y 4 C3Y C5Y N4Y H1 CONECT C5Y 4 C4Y C6Y O5Y H5Y CONECT C6Y 4 C5Y H6Y1 H6Y2 H6Y3 CONECT O2Y 2 C2Y H3 CONECT O3Y 2 C3Y H2 CONECT N4Y 3 C4Y C1Z H4Y CONECT O5Y 2 C1Y C5Y CONECT C1Z 4 N4Y C2Z C6Z H1Z CONECT C2Z 4 C1Z O2Z C3Z H2Z CONECT O2Z 2 C2Z H10 CONECT C3Z 4 C2Z O3Z C4Z H3Z CONECT O3Z 2 C3Z H11 CONECT C4Z 4 C3Z O4Z C5Z H4Z CONECT O4Z 2 C4Z H12 CONECT C5Z 3 C4Z C6Z C7Z CONECT C6Z 3 C1Z C5Z H6Z CONECT C7Z 4 C5Z O7Z H7Z1 H7Z2 CONECT O7Z 2 C7Z H7Z CONECT C1W 4 C2W O5W O1W H1W CONECT C2W 4 C1W C3W O2W H2W CONECT C3W 4 C2W C4W O3W H3W CONECT C4W 4 C3W C5W O4W H4W CONECT C5W 4 C4W C6W O5W H5W CONECT C6W 4 O1X C5W H6W1 H6W2 CONECT O2W 2 C2W H7 CONECT O3W 2 C3W H8 CONECT O4W 2 C4W H9 CONECT O5W 2 C1W C5W CONECT O1W 2 C1W H6 CONECT H1X 1 C1X CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X1 1 C6X CONECT H6X2 1 C6X CONECT H5 1 O2X CONECT H4 1 O3X CONECT H6X 1 O6X CONECT H1Y 1 C1Y CONECT H2Y 1 C2Y CONECT H3Y 1 C3Y CONECT H1 1 C4Y CONECT H5Y 1 C5Y CONECT H6Y1 1 C6Y CONECT H6Y2 1 C6Y CONECT H6Y3 1 C6Y CONECT H3 1 O2Y CONECT H2 1 O3Y CONECT H4Y 1 N4Y CONECT H1Z 1 C1Z CONECT H2Z 1 C2Z CONECT H10 1 O2Z CONECT H3Z 1 C3Z CONECT H11 1 O3Z CONECT H4Z 1 C4Z CONECT H12 1 O4Z CONECT H6Z 1 C6Z CONECT H7Z1 1 C7Z CONECT H7Z2 1 C7Z CONECT H7Z 1 O7Z CONECT H1W 1 C1W CONECT H2W 1 C2W CONECT H3W 1 C3W CONECT H4W 1 C4W CONECT H5W 1 C5W CONECT H6W1 1 C6W CONECT H6W2 1 C6W CONECT H7 1 O2W CONECT H8 1 O3W CONECT H9 1 O4W CONECT H6 1 O1W END HET IAB 87 HETSYN IAB 4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLO HETSYN 2 IAB HEX-2-EN-1-YL]AMINO}-ALPHA-D-LYXO-HEXOPYRANOSYL-(1->4)- HETSYN 3 IAB ALPHA-D-THREO-HEXOPYRANOSYL-(1->6)-ALPHA-L-THREO-HEXOPY HETSYN 4 IAB RANOSE HETNAM IAB ISO-ACARBOSE FORMUL IAB C25 H43 N1 O18 RESIDUE IAC 22 CONECT C 3 C1 C5 N CONECT C1 3 C C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C7 3 C1 C8 C17 CONECT C8 3 C7 N H8 CONECT C17 4 C7 C18 H171 H172 CONECT C18 3 C17 O2 O3 CONECT N 3 C C8 HN CONECT O2 2 C18 HO2 CONECT O3 1 C18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN 1 N CONECT HO2 1 O2 END HET IAC 22 HETSYN IAC INDOLE ACETIC ACID HETNAM IAC 1H-INDOL-3-YLACETIC ACID FORMUL IAC C10 H9 N1 O2 RESIDUE IAD 35 CONECT OD2 2 CG HD2 CONECT CG 3 OD2 OD1 CB CONECT OD1 1 CG CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O O1 CONECT O 1 C CONECT O1 2 C HO1 CONECT N 3 CA C11 H CONECT C11 3 N O11 C10 CONECT O11 1 C11 CONECT C10 4 C11 C3 H1 H2A CONECT C3 3 C10 C2 C9 CONECT C2 3 C3 N1 H2 CONECT N1 3 C2 C8 HN1 CONECT C9 3 C3 C4 C8 CONECT C4 3 C9 C5 H4 CONECT C8 3 N1 C9 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT HD2 1 OD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO1 1 O1 CONECT H 1 N CONECT H1 1 C10 CONECT H2A 1 C10 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 END HET IAD 35 HETNAM IAD N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID FORMUL IAD C14 H14 N2 O5 RESIDUE IAG 29 CONECT O3 2 C12 HO3 CONECT C12 3 O3 O2 C11 CONECT O2 1 C12 CONECT C11 4 C12 N2 H111 H112 CONECT N2 3 C11 C10 HN2 CONECT C10 3 N2 O1 C9 CONECT O1 1 C10 CONECT C9 4 C10 C2 HC91 HC92 CONECT C2 3 C9 C1 C7 CONECT C1 3 C2 N1 HC1 CONECT N1 3 C1 C8 HN1 CONECT C7 3 C2 C8 C3 CONECT C8 3 N1 C7 C6 CONECT C6 3 C8 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C5 C3 HC4 CONECT C3 3 C7 C4 HC3 CONECT HO3 1 O3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN2 1 N2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC1 1 C1 CONECT HN1 1 N1 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HC3 1 C3 END HET IAG 29 HETNAM IAG N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID FORMUL IAG C12 H12 N2 O3 RESIDUE IAM 37 CONECT N 3 CA HN2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HB1 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 CT CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT CT 4 CZ NH HT1 HT2 CONECT NH 3 CT CI HH CONECT CI 4 NH CK1 CK2 HI CONECT CK1 4 CI HK11 HK12 HK13 CONECT CK2 4 CI HK21 HK22 HK23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HB1 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HT1 1 CT CONECT HT2 1 CT CONECT HH 1 NH CONECT HI 1 CI CONECT HK11 1 CK1 CONECT HK12 1 CK1 CONECT HK13 1 CK1 CONECT HK21 1 CK2 CONECT HK22 1 CK2 CONECT HK23 1 CK2 CONECT HXT 1 OXT END HET IAM 37 HETNAM IAM 4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE FORMUL IAM C13 H20 N2 O2 RESIDUE IAP 23 CONECT B 3 O1 O2 C1 CONECT O1 2 B HO11 CONECT O2 2 B HO21 CONECT C1 3 B C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H61 CONECT N1 3 C5 C7 HN11 CONECT C7 3 N1 O3 C8 CONECT O3 1 C7 CONECT C8 4 C7 I H81 H82 CONECT I 1 C8 CONECT HO11 1 O1 CONECT HO21 1 O2 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT HN11 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 END HET IAP 23 HETNAM IAP 4-IODO-ACETAMIDO PHENYLBORONIC ACID FORMUL IAP C8 H9 B1 I1 N1 O3 RESIDUE IAS 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET IAS 16 HETSYN IAS ISOASPARTYL GROUP HETNAM IAS BETA-ASPARTYL RESIDUE (GAMMA-LINKED) FORMUL IAS C4 H7 N1 O4 RESIDUE IAV 38 CONECT O1 1 C10 CONECT C10 3 O1 N2 C9 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 C13 H11 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT O3 2 C12 HO3 CONECT C13 4 C11 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C9 4 C10 C2 HC91 HC92 CONECT C2 3 C9 C1 C7 CONECT C1 3 C2 N1 HC1 CONECT N1 3 C1 C8 HN1 CONECT C8 3 N1 C6 C7 CONECT C6 3 C8 C5 HC6 CONECT C7 3 C2 C8 C3 CONECT C3 3 C7 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C6 C4 HC5 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC1 1 C1 CONECT HN1 1 N1 CONECT HC6 1 C6 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 END HET IAV 38 HETNAM IAV N-[1H-INDOL-3-YL-ACETYL]VALINE ACID FORMUL IAV C15 H18 N2 O3 RESIDUE IB 60 CONECT CYT 3 C2 C4 O CONECT C1 3 C3 C5 C6 CONECT C2 3 CYT C3 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 CYT C5 I CONECT C5 3 C1 C4 H5 CONECT O 2 CYT CN2 CONECT C6 3 C1 N1 N2 CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT N1 3 C6 C7 HN1 CONECT N2 2 C6 C8 CONECT C13 3 C11 N3 N4 CONECT C14 3 C15 C19 N3 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N6 CONECT C19 3 C14 C18 H19 CONECT N3 3 C13 C14 HN3 CONECT N4 2 C13 C15 CONECT N6 3 C18 C20 C23 CONECT N7 4 C21 C22 C24 HN7 CONECT C20 4 N6 C21 H201 H202 CONECT C21 4 N7 C20 H211 H212 CONECT C22 4 N7 C23 H221 H222 CONECT C23 4 N6 C22 H231 H232 CONECT C24 4 N7 H241 H242 H243 CONECT I 1 C4 CONECT CN2 4 O HN21 HN22 HN23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 END HET IB 60 HETNAM IB 2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)- HETNAM 2 IB 2,5'-BI-BENZIMIDAZOLE FORMUL IB C26 H26 I1 N6 O1 1+ RESIDUE IB2 78 CONECT PA 4 O1A O2A C3A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT C3A 4 PA PB H3A1 H3A2 CONECT PB 4 C3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G S2G O5' CONECT O1G 1 PG CONECT S2G 2 PG HSG2 CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3' CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2' CONECT C1D 4 O4D C2D N9A H1D CONECT O5' 2 PG C5' CONECT C5' 4 O5' C4' H51X H52X CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3X CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2X CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N9A 3 C1D C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HNA1 HNA2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT HOA2 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT HOB2 1 O2B CONECT HSG2 1 S2G CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3' 1 O3D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H1D 1 C1D CONECT H51X 1 C5' CONECT H52X 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3X 1 O3' CONECT H2' 1 C2' CONECT HO2X 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H8A 1 C8A CONECT HNA1 1 N6A CONECT HNA2 1 N6A CONECT H2A 1 C2A END HET IB2 78 HETSYN IB2 ADO-P-CH2-P-PS-ADO HETNAM IB2 P1-P2-METHYLENE-P3-THIO-DIADENOSINE TRIPHOSPHATE FORMUL IB2 C21 H29 N10 O14 P3 S1 RESIDUE IBA 52 CONECT C6 3 C5 C7 H6 CONECT C5 3 C6 C4 N5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 C1 CONECT C7 3 C6 C2 H7 CONECT C1 3 C2 O21 O20 CONECT O21 2 C1 H21 CONECT O20 1 C1 CONECT N4 3 C4 C8 HN4 CONECT C8 4 N4 C11 C9 H8 CONECT C11 4 C8 C12 H111 H112 CONECT C9 4 C8 C10 H91 H92 CONECT C12 4 C11 H121 H122 H123 CONECT C10 4 C9 H101 H102 H103 CONECT N5 3 C5 C13 C16 CONECT C13 4 N5 C14 C18 C17 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 N5 C15 O13 CONECT O13 1 C16 CONECT C18 4 C13 O18 H181 H182 CONECT O18 2 C18 H18 CONECT C17 4 C13 N17 H171 H172 CONECT N17 3 C17 H11 H12 CONECT H21 1 O21 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H18 1 O18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H11 1 N17 CONECT H12 1 N17 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H3 1 C3 END HET IBA 52 HETSYN IBA 1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-H HETSYN 2 IBA YDROXYMETHYL-PYRROLIDIN-2-ONE HETNAM IBA 4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLID HETNAM 2 IBA IN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC ACID FORMUL IBA C18 H27 N3 O4 RESIDUE IBB 50 CONECT C1 4 C4 N1 N2 H1 CONECT C2 4 C3 N1 H21A H22 CONECT C3 4 C2 N2 H31 H32 CONECT C4 3 C1 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N4 CONECT C8 3 C7 C9 N3 CONECT C9 3 C4 C8 H9 CONECT C10 3 C22 N3 N4 CONECT C11 3 C12 C23 N6 CONECT C12 3 C11 C13 N5 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C22 H14 CONECT C15 3 C16 N5 N6 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O1 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C10 C14 C23 CONECT C23 3 C11 C22 H23 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C1 C3 HN2 CONECT N3 3 C8 C10 HN3 CONECT N4 2 C7 C10 CONECT N5 2 C12 C15 CONECT N6 3 C11 C15 HN6 CONECT O1 2 C19 HO1 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT HO1 1 O1 END HET IBB 50 HETNAM IBB 5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPHENYL)-5-BENZIMIDAZO HETNAM 2 IBB LYL]BENZIMIDAZOLE FORMUL IBB C23 H20 N6 O1 RESIDUE IBC 31 CONECT O4 2 C11 HO4 CONECT C11 3 O4 O3 C10 CONECT O3 1 C11 CONECT C10 4 C11 N2 C9 H10 CONECT N2 3 C10 HN21 HN22 CONECT C9 4 C10 C4 H91 H92 CONECT C4 3 C9 C1 C5 CONECT C1 3 C4 C3 C2 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C3 H81 H82 CONECT C3 3 C1 C8 O1 CONECT O1 2 C3 N1 CONECT N1 2 O1 C2 CONECT C2 3 C1 N1 O2 CONECT O2 2 C2 HO2 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO2 1 O2 END HET IBC 31 HETSYN IBC 2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISO HETSYN 2 IBC XAZOLYL)PROPIONIC ACID HETNAM IBC 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL) HETNAM 2 IBC -L-ALANINE FORMUL IBC C11 H14 N2 O4 RESIDUE IBG 50 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1C CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HCB1 HCB2 CONECT CG1 4 CB1 CD1 HCG1 HCG2 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2C CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CS CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HC31 HC32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT CS 4 SG2 C1S HCS1 HCS2 CONECT C1S 3 CS C2S C6S CONECT C2S 3 C1S C3S I2S CONECT C3S 3 C2S C4S H3S CONECT I2S 1 C2S CONECT C4S 3 C3S C5S H4S CONECT C5S 3 C4S C6S H5S CONECT C6S 3 C1S C5S H6S CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1C 1 CA1 CONECT H12 1 O12 CONECT HCB1 1 CB1 CONECT HCB2 1 CB1 CONECT HCG1 1 CG1 CONECT HCG2 1 CG1 CONECT HN2 1 N2 CONECT HA2C 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HC31 1 CA3 CONECT HC32 1 CA3 CONECT H31 1 O31 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT H3S 1 C3S CONECT H4S 1 C4S CONECT H5S 1 C5S CONECT H6S 1 C6S END HET IBG 50 HETNAM IBG GAMMA-GLUTAMYL[S-(2-IODOBENZYL)CYSTEINYL]GLYCINE FORMUL IBG C17 H22 I1 N3 O6 S1 RESIDUE IBM 30 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 3 C4 C2 C11 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 C6 C10 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT O2 1 C2 CONECT C10 4 N1 H101 H102 H103 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET IBM 30 HETNAM IBM 3-ISOBUTYL-1-METHYLXANTHINE FORMUL IBM C10 H14 N4 O2 RESIDUE IBO 15 CONECT CA 4 C CB1 CB2 HA CONECT C 3 CA NA O2 CONECT NA 3 C HAN1 HAN2 CONECT O2 1 C CONECT CB1 4 CA HB11 HB12 HB13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT HAN1 1 NA CONECT HAN2 1 NA CONECT HA 1 CA CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 END HET IBO 15 HETNAM IBO 2-METHYLPROPANAMIDE FORMUL IBO C4 H9 N1 O1 RESIDUE IBP 33 CONECT C1 3 C6 O1 O2 CONECT C2 4 C3 C11 H21 H22 CONECT C3 4 C2 C4 C5 H31 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT C6 4 C1 C7 C8 H61 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C2 C10 C12 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT HO1 1 O1 END HET IBP 33 HETSYN IBP 2-(4-ISOBUTYLPHENYL)PROPIONIC ACID HETNAM IBP IBUPROFEN FORMUL IBP C13 H18 O2 RESIDUE IBR 28 CONECT C' 3 O' C2' H' CONECT O' 1 C' CONECT C1' 3 C2' C6' C2 CONECT C2' 3 C' C1' C3' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 3 C4' HN1 HN2 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1' C1 H21 H22 CONECT O11 2 C1 C2E CONECT O12 1 C1 CONECT C1E 4 C2E BR HE11 HE12 CONECT C2E 4 O11 C1E HE21 HE22 CONECT BR 1 C1E CONECT H' 1 C' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT HN2 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT HE11 1 C1E CONECT HE12 1 C1E CONECT HE21 1 C2E CONECT HE22 1 C2E END HET IBR 28 HETNAM IBR (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE FORMUL IBR C11 H12 Br1 N1 O3 RESIDUE IBS 48 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 C21 CONECT C21 4 O12 C24 H211 H212 CONECT C24 3 C21 O29 C25 CONECT O29 1 C24 CONECT C25 4 C24 O26 H25 H251 CONECT O26 2 C25 H26 CONECT O13 2 P1 HO13 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H25 1 C25 CONECT H251 1 C25 CONECT H26 1 O26 CONECT HO13 1 O13 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO52 1 O52 CONECT HO53 1 O53 END HET IBS 48 HETNAM IBS L-ALPHA-GLYCEROPHOSPHO-D-MYO-INOSITOL-4,5-BIS-PHOSPHATE FORMUL IBS C9 H19 O17 P3 RESIDUE IBZ 16 CONECT S 2 C HS1 CONECT C 4 S C1 H1 H2 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 I CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT I 1 C2 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS1 1 S END HET IBZ 16 HETNAM IBZ 2-IODOBENZYLTHIO GROUP FORMUL IBZ C7 H7 I1 S1 RESIDUE IC 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT O3' 2 C3' HO3' CONECT C1' 4 C2' O4' N1 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 O5' C4' H5' H5'' CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO2' CONECT N2 3 C2 H21 H22 CONECT C4 3 N3 O4 C5 CONECT N3 2 C4 C2 CONECT C2 3 N2 N3 N1 CONECT O4 1 C4 CONECT N1 3 C1' C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO2' 1 O2' CONECT H21 1 N2 CONECT H22 1 N2 CONECT H6 1 C6 CONECT H5 1 C5 END HET IC 35 HETNAM IC ISOCYTIDINE-5'-MONOPHOSPHATE FORMUL IC C9 H14 N3 O8 P1 RESIDUE IC1 40 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C9 C10 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 C3 C1' H101 CONECT C1' 3 C10 C2' C6' CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5'1 CONECT C6' 3 C1' C5' O6' CONECT O2' 2 C2' C11 CONECT O4' 2 C4' C12 CONECT O6' 2 C6' C13 CONECT C11 4 O2' H111 H112 H113 CONECT C12 4 O4' H121 H122 H123 CONECT C13 4 O6' H131 H132 H133 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H101 1 C10 CONECT H3'1 1 C3' CONECT H5'1 1 C5' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET IC1 40 HETSYN IC1 IC261 HETNAM IC1 3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE FORMUL IC1 C18 H17 N1 O4 RESIDUE ICA 21 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O7 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT C6 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT O7 2 C2 CA CONECT CA 1 O7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ICA 21 HETNAM ICA ISOCITRATE CALCIUM COMPLEX FORMUL ICA C6 H7 Ca1 O7 RESIDUE ICF 12 CONECT FAC 1 CAJ CONECT CAJ 4 FAC FAD FAE CAI CONECT FAD 1 CAJ CONECT FAE 1 CAJ CONECT CAI 4 CAJ CLAF OAG HAI CONECT CLAF 1 CAI CONECT OAG 2 CAI CAH CONECT CAH 4 OAG FAB FAA HAH CONECT FAB 1 CAH CONECT FAA 1 CAH CONECT HAI 1 CAI CONECT HAH 1 CAH END HET ICF 12 HETSYN ICF ISOFLURANE HETNAM ICF 1-CHLORO-2,2,2-TRIFLUOROETHYL DIFLUOROMETHYL ETHER FORMUL ICF C3 H2 Cl1 F5 O1 RESIDUE ICI 21 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O7 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT C6 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT O7 2 C2 HO7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET ICI 21 HETNAM ICI ISOCITRIC ACID FORMUL ICI C6 H8 O7 RESIDUE ICL 47 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 CL C4 CONECT CL 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N1 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 O2 C9 CONECT O2 1 C8 CONECT C9 4 C8 C10 N2 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT N2 3 C9 C13 HN2 CONECT C13 3 N2 O3 O4 CONECT O3 1 C13 CONECT O4 2 C13 C14 CONECT C14 4 O4 C15 C16 C17 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 H171 H172 H173 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET ICL 47 HETNAM ICL [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL] HETNAM 2 ICL -CARBAMIC ACID TERT-BUTYL ESTER FORMUL ICL C17 H23 Cl1 N2 O4 RESIDUE ICN 19 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 C5 O6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT O6 2 C4 H6 CONECT C7 2 C4 N8 CONECT N8 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 O6 END HET ICN 19 HETNAM ICN (S)-2-HYDROXY-2,3-DIMETHYLBUTANENITRILE FORMUL ICN C6 H11 N1 O1 RESIDUE ICO 19 CONECT CAA 3 CAD CAB CAC CONECT CAD 3 CAA CAI HAD CONECT CAI 3 CAD CAJ HAI CONECT CAJ 3 CAI CAF HAJ CONECT CAF 3 CAJ CAB HAF CONECT CAB 3 CAA CAF NAE CONECT NAE 3 CAB CAG HAE CONECT CAG 3 NAE CAC HAG CONECT CAC 3 CAA CAG CAH CONECT CAH 3 CAC OAL OAK CONECT OAL 2 CAH HAL CONECT OAK 1 CAH CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAE 1 NAE CONECT HAG 1 CAG CONECT HAL 1 OAL END HET ICO 19 HETNAM ICO 1H-INDOLE-3-CARBOXYLIC ACID FORMUL ICO C9 H7 N1 O2 RESIDUE ICP 16 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 2 C4A HN4 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A1 CONECT C7A 3 C5A H7A1 H7A2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN4 1 N4A CONECT H6A1 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A END HET ICP 16 HETSYN ICP 4-IMINO-5-METHIDYL-2-METHYLPYRIMIDINE HETNAM ICP 2-METHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE FORMUL ICP C6 H7 N3 RESIDUE ICR 36 CONECT O6' 2 P H6' CONECT P 4 O6' O7' O8' O5' CONECT O7' 1 P CONECT O8' 2 P H8' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H3 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 4 N3 C7 C5 H4 CONECT C7 3 C4 O9 O8 CONECT O9 2 C7 HO9 CONECT O8 1 C7 CONECT C5 3 N1 C4 N6 CONECT N6 2 C5 HN6 CONECT H6' 1 O6' CONECT H8' 1 O8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO9 1 O9 CONECT HN6 1 N6 END HET ICR 36 HETNAM ICR (4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,5 HETNAM 2 ICR -DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID FORMUL ICR C9 H14 N3 O9 P1 RESIDUE ICT 21 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O7 C3 H2 CONECT O7 2 C2 HO7 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ICT 21 HETNAM ICT ISOCITRIC ACID FORMUL ICT C6 H8 O7 RESIDUE ICU 32 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 HN11 HN12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 O2 C11 H8 CONECT O2 2 C8 C9 CONECT C9 3 O2 O3 C10 CONECT O3 1 C9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C8 O4 O5 CONECT O4 1 C11 CONECT O5 2 C11 C12 CONECT C12 4 O5 H121 H122 H123 CONECT HXT 1 OXT CONECT H3 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET ICU 32 HETNAM ICU METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE FORMUL ICU C12 H13 N1 O6 RESIDUE ID2 28 CONECT C2 3 O2 N1 N3 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 I CONECT C6 3 C5 N1 H6 CONECT O2 1 C2 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C2 C6 C1' CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 CONECT I 1 C5 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H6 1 C6 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET ID2 28 HETNAM ID2 5-IODODEOXYURIDINE FORMUL ID2 C9 H11 I1 N2 O5 RESIDUE ID5 38 CONECT C2 3 C4 C5 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C2 C7 O15 CONECT C5 3 C2 C6 F9 CONECT C6 3 C3 C5 H6 CONECT C7 3 C3 C4 C11 CONECT F8 1 C25 CONECT F9 1 C5 CONECT C11 3 C7 O16 N36 CONECT C13 3 C18 N21 S22 CONECT F14 1 C27 CONECT O15 2 C4 C20 CONECT O16 1 C11 CONECT C18 4 C13 N36 H181 H182 CONECT C20 4 O15 C32 H201 H202 CONECT N21 2 C13 C26 CONECT S22 2 C13 C24 CONECT F23 1 C29 CONECT C24 3 S22 C26 C27 CONECT C25 3 F8 C28 C29 CONECT C26 3 N21 C24 C29 CONECT C27 3 F14 C24 C28 CONECT C28 3 C25 C27 H28 CONECT C29 3 F23 C25 C26 CONECT C32 3 C20 O33 O34 CONECT O33 2 C32 H33 CONECT O34 1 C32 CONECT N36 3 C11 C18 H36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H28 1 C28 CONECT H33 1 O33 CONECT H36 1 N36 END HET ID5 38 HETSYN ID5 IDD552 HETNAM ID5 [5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)M HETNAM 2 ID5 ETHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID FORMUL ID5 C17 H10 F4 N2 O4 S1 RESIDUE IDA 38 CONECT N2 3 C10 HN21 HN22 CONECT C10 3 N2 O1 C9 CONECT O1 1 C10 CONECT C9 4 C10 C1 HC91 HC92 CONECT C1 3 C9 N1 C2 CONECT N1 3 C1 C4 HN1 CONECT C4 3 N1 C3 C8 CONECT C3 3 C4 C2 C5 CONECT C2 3 C1 C3 HC2 CONECT C5 3 C3 C6 HC5 CONECT C6 3 C5 C12 C7 CONECT C12 4 C6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C4 C7 C11 CONECT C11 4 C8 C15 H111 H112 CONECT C15 3 C11 O3 O2 CONECT O3 1 C15 CONECT O2 2 C15 HO2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HN1 1 N1 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HC7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO2 1 O2 END HET IDA 38 HETNAM IDA (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC HETNAM 2 IDA ACID FORMUL IDA C15 H18 N2 O3 RESIDUE IDB 48 CONECT I1 1 C2 CONECT I2 1 C4 CONECT I3 1 C6 CONECT O1 1 C7 CONECT O2 2 C9 H2 CONECT O3 1 C9 CONECT N1 3 C3 C7 H1 CONECT C1 3 C2 C6 C9 CONECT C2 3 I1 C1 C3 CONECT C3 3 N1 C2 C4 CONECT C4 3 I2 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 I3 C1 C5 CONECT C7 3 O1 N1 C8 CONECT C8 4 C7 C10 H8C1 H8C2 CONECT C9 3 O2 O3 C1 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C19 H111 H112 CONECT I4 1 C13 CONECT I5 1 C15 CONECT I6 1 C17 CONECT O4 1 C18 CONECT O5 2 C20 HA CONECT O6 1 C20 CONECT N2 3 C14 C18 HB CONECT C12 3 C13 C17 C20 CONECT C13 3 I4 C12 C14 CONECT C14 3 N2 C13 C15 CONECT C15 3 I5 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 I6 C12 C16 CONECT C18 3 O4 N2 C19 CONECT C19 4 C11 C18 H191 H192 CONECT C20 3 O5 O6 C12 CONECT H2 1 O2 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HA 1 O5 CONECT HB 1 N2 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 END HET IDB 48 HETSYN IDB 3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6-TRIIO HETSYN 2 IDB DOBENZOIC ACID) HETNAM IDB 3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANO HETNAM 2 IDB YLAMINO]-2,4,6-TRIIODO-BENZOIC ACID FORMUL IDB C20 H14 I6 N2 O6 RESIDUE IDC 47 CONECT C1A 4 C2A O5A O4B HC1A CONECT C2A 4 C1A C3A O2A HC2A CONECT C3A 4 C2A C4A O3A HC3A CONECT C4A 4 C3A C5A O4A HC4A CONECT C5A 4 C4A C6A O5A HC5A CONECT C6A 4 C5A O6A HCA1 HCA2 CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 3 C2B N1B N2B CONECT C2B 4 C1B C3B O2B HC2B CONECT C3B 4 C2B C4B O3B HC3B CONECT C4B 4 C3B C5B O4B HC4B CONECT C5B 4 C4B C6B N1B HC5B CONECT C6B 4 C5B O6B HCB1 HCB2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C1A C4B CONECT N1B 3 C1B C5B C8B CONECT O6B 2 C6B HO6B CONECT N2B 2 C1B C7B CONECT C7B 3 N2B C8B HC7B CONECT C8B 3 N1B C7B HC8B CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT HCA1 1 C6A CONECT HCA2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT HC2B 1 C2B CONECT HC3B 1 C3B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT HCB1 1 C6B CONECT HCB2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT HC7B 1 C7B CONECT HC8B 1 C8B END HET IDC 47 HETSYN IDC IMIDAZOLE-DERIVED CELLOBIOSE HETNAM IDC 5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDI HETNAM 2 IDC N-6YL-7,8-DIOL-GLUCOPYRANOSIDE FORMUL IDC C14 H22 N2 O9 RESIDUE IDD 36 CONECT C1 3 C2 C6 C7B CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C1B 3 C2B N1B N2B CONECT C2B 4 C1B C3B O2B H2B1 CONECT C3B 4 C2B C4B O3B H3B1 CONECT C4B 4 C3B C5B O4B H4B1 CONECT C5B 4 C4B C6B N1B H5B1 CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO21 CONECT O3B 2 C3B HO31 CONECT O4B 2 C4B HO41 CONECT N1B 3 C1B C5B C8B CONECT O6B 2 C6B HO61 CONECT N2B 2 C1B C7B CONECT C7B 3 C1 N2B C8B CONECT C8B 3 N1B C7B H8B1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H2B1 1 C2B CONECT H3B1 1 C3B CONECT H4B1 1 C4B CONECT H5B1 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO21 1 O2B CONECT HO31 1 O3B CONECT HO41 1 O4B CONECT HO61 1 O6B CONECT H8B1 1 C8B END HET IDD 36 HETSYN IDD GLUCO-PHENYLIMIDAZOLE HETNAM IDD (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-PHENYL-5,6,7,8-TETRAH HETNAM 2 IDD YDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL IDD C14 H16 N2 O4 RESIDUE IDE 41 CONECT O6B 2 C6B H6B CONECT C6B 4 O6B C5B H6B1 H6B2 CONECT C5B 4 C6B C4B N1B H5B CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B H3 CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B H2 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B H1 CONECT N1B 3 C5B C8B C1B CONECT C8B 3 N1B C7B H8B CONECT C7B 3 C8B N2B C7 CONECT N2B 2 C7B C1B CONECT C1B 3 C2B N1B N2B CONECT C7 4 C7B N1 H71 H72 CONECT N1 3 C7 C1 HN1 CONECT C1 3 N1 C6 C2 CONECT C6 3 C1 C5 H8 CONECT C5 3 C6 C4 H7 CONECT C4 3 C5 C3 H6 CONECT C3 3 C4 C2 H5 CONECT C2 3 C1 C3 H4 CONECT H6B 1 O6B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3 1 O4B CONECT H3B 1 C3B CONECT H2 1 O3B CONECT H2B 1 C2B CONECT H1 1 O2B CONECT H8B 1 C8B CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H8 1 C6 CONECT H7 1 C5 CONECT H6 1 C4 CONECT H5 1 C3 CONECT H4 1 C2 END HET IDE 41 HETSYN IDE ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE HETNAM IDE (5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(H HETNAM 2 IDE YDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL IDE C15 H19 N3 O4 RESIDUE IDG 26 CONECT C5 4 O5 C4 C6 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 N6 H61 H62 CONECT N6 3 C6 HN61 HN62 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET IDG 26 HETNAM IDG O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSE FORMUL IDG C6 H14 N2 O4 RESIDUE IDH 14 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 I5 H5 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT I5 1 C5 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET IDH 14 HETNAM IDH (5S)-5-IODODIHYDRO-2,4(1H,3H)-PYRIMIDINEDIONE FORMUL IDH C4 H5 I1 N2 O2 RESIDUE IDI 21 CONECT I 1 C6 CONECT C4 3 C5 C9 HC41 CONECT C5 3 C4 C6 HC51 CONECT C6 3 I C5 C7 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C7 C9 C1 CONECT C9 3 C4 C8 C3 CONECT C1 4 C8 N1 HC11 HC12 CONECT C2 4 C3 N1 HC21 HC22 CONECT C3 4 C9 C2 HC31 HC32 CONECT N1 3 C1 C2 HN11 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC71 1 C7 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HN11 1 N1 END HET IDI 21 HETNAM IDI 7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE FORMUL IDI C9 H10 I1 N1 RESIDUE IDM 18 CONECT N1 3 C2 C7A HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4A H31 H32 CONECT C4A 3 C3 C4 C7A CONECT C4 3 C4A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 N1 C4A C7 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET IDM 18 HETNAM IDM INDOLINE FORMUL IDM C8 H9 N1 RESIDUE IDN 50 CONECT C01 3 C02 N06 N19 CONECT C02 3 C01 C03 C25 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 N06 H05 CONECT N06 2 C01 C05 CONECT C07 3 C04 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 O10 N11 CONECT O10 1 C09 CONECT N11 3 C09 C12 C13 CONECT C12 4 N11 H121 H122 H123 CONECT C13 4 N11 C14 H131 H132 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 H15 CONECT N16 3 C15 C17 C20 CONECT C17 3 N16 C18 C23 CONECT C18 3 C14 C17 C24 CONECT N19 3 C01 C27 H19 CONECT C20 4 N16 H201 H202 H203 CONECT C21 3 C22 C24 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C24 3 C18 C21 H24 CONECT C25 4 C02 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 N19 C26 O28 CONECT O28 1 C27 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET IDN 50 HETSYN IDN INDOLE NAPHTHYRIDINONE HETNAM IDN (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO- HETNAM 2 IDN 5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE FORMUL IDN C22 H22 N4 O2 RESIDUE IDO 1 END HET IDO 1 HETNAM IDO IODO GROUP FORMUL IDO I1 RESIDUE IDP 41 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET IDP 41 HETNAM IDP INOSINE-5'-DIPHOSPHATE FORMUL IDP C10 H14 N4 O11 P2 RESIDUE IDR 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOB 1 O6B END HET IDR 23 HETNAM IDR L-IDURONIC ACID FORMUL IDR C6 H10 O7 RESIDUE IDS 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 S CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O61 1 C6 CONECT O62 2 C6 HO6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O62 CONECT HOS3 1 O3S END HET IDS 27 HETNAM IDS O2-SULFO-GLUCURONIC ACID FORMUL IDS C6 H10 O10 S1 RESIDUE IDT 21 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOB 1 O6B END HET IDT 21 HETNAM IDT 4,5-DEHYDRO-L-IDURONIC ACID FORMUL IDT C6 H8 O7 RESIDUE IDU 25 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O2 2 C2 S CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O61 1 C6 CONECT O62 2 C6 HO6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT HO6 1 O62 CONECT HOS3 1 O3S END HET IDU 25 HETNAM IDU 1,4-DIDEOXY-O2-SULFO-GLUCURONIC ACID FORMUL IDU C6 H10 O8 S1 RESIDUE IDZ 28 CONECT C1 3 C2 C17 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C17 CONECT C6 3 C5 C7 NAI CONECT C7 3 C6 N8 NAL CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 NAL CONECT N16 3 C17 NAI H16 CONECT C17 3 C1 C5 N16 CONECT NAL 2 C7 C14 CONECT NAI 2 C6 N16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 N16 END HET IDZ 28 HETNAM IDZ 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE FORMUL IDZ C14 H10 N4 RESIDUE IEM 38 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O7 O6 H6 CONECT O7 2 C6 C7 CONECT C7 4 O7 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 3 C12 N5 O11 CONECT C12 4 C11 H121 H122 H123 CONECT N5 3 C5 C11 HN5 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O11 1 C11 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN5 1 N5 CONECT H1A 1 O1A CONECT HO4 1 O4 END HET IEM 38 HETSYN IEM ISOBUTYL ETHER MIMETIC HETNAM IEM 5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN- HETNAM 2 IEM 2-CARBOXYLIC ACID FORMUL IEM C12 H19 N1 O6 RESIDUE IET 35 CONECT C1 3 C7 C2 C6 CONECT C7 4 C1 C8 H71 H72 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT CL6 1 C6 CONECT C8 3 C7 N1 N3 CONECT N1 3 C8 C9 HN1 CONECT C9 3 N1 N5 S2 CONECT N5 3 C9 C11 HN5 CONECT S2 1 C9 CONECT N3 2 C8 HN3 CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 2 C14 N6 CONECT N6 1 C17 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN5 1 N5 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET IET 35 HETNAM IET 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-E HETNAM 2 IET THYL]-THIOUREA FORMUL IET C16 H12 Cl2 N4 S1 RESIDUE IEY 41 CONECT CA1 3 CB1 C1 HA1 CONECT CB1 3 CA1 CG1 HB1 CONECT CG1 3 CB1 CD3 N21 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 2 C2 H2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO1 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CD3 3 CG1 NE1 HD3 CONECT NE1 3 CD3 C22 HA CONECT N21 2 CG1 C22 CONECT C22 3 NE1 N21 H22 CONECT OXT 2 C HXT CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT H2 1 O2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO1 1 OH CONECT HD3 1 CD3 CONECT HA 1 NE1 CONECT H22 1 C22 CONECT HXT 1 OXT END HET IEY 41 HETNAM IEY 2-((1E)-2-(5-IMIDAZOLYL)ETHENYL)-4-(P-HYDROXYBENZYLIDEN HETNAM 2 IEY E)-5-IMIDAZOLINONE FORMUL IEY C17 H16 N4 O4 RESIDUE IFG 30 CONECT N1 3 C2 C9 HN1 CONECT C2 4 N1 C3 N2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 C9 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 HC81 HC82 HC83 CONECT C9 4 N1 C5 HC91 HC92 CONECT N2 3 C2 C7 HN2 CONECT O7 1 C7 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT HN1 1 N1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET IFG 30 HETNAM IFG (2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL HETNAM 2 IFG -PIPERIDINE FORMUL IFG C8 H16 N2 O4 RESIDUE IFL 22 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 3 C3 N O2 CONECT N 3 C2 C7 H CONECT C7 4 N C5 H7C1 H7C2 CONECT C5 4 C4 C7 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O2 1 C2 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H 1 N CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET IFL 22 HETSYN IFL ISOFAGOMINE LACTAM HETNAM IFL (3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-O HETNAM 2 IFL NE FORMUL IFL C6 H11 N1 O4 RESIDUE IFM 23 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 N H2C1 H2C2 CONECT N 3 C2 C1 H CONECT C1 4 N C5 H1C1 H1C2 CONECT C5 4 C4 C1 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H 1 N CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET IFM 23 HETSYN IFM (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL HETNAM IFM 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE FORMUL IFM C6 H13 N1 O3 RESIDUE IFP 16 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A F1 F2 F3 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 2 C4A HN4 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A1 CONECT C7A 3 C5A H7A1 H7A2 CONECT F1 1 CM2 CONECT F2 1 CM2 CONECT F3 1 CM2 CONECT HN4 1 N4A CONECT H6A1 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A END HET IFP 16 HETSYN IFP 4-IMINO-5-METHIDYL-2-TRIFLUOROMETHYLPYRIMIDINE HETNAM IFP 2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMI HETNAM 2 IFP NE FORMUL IFP C6 H4 F3 N3 RESIDUE IG 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT O3' 2 C3' HO3' CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 O5' C4' H5' H5'' CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO2' CONECT N6 3 C6 H61 H62 CONECT O2 1 C2 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 O2 N3 N1 CONECT N1 3 C6 C2 H1 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO2' 1 O2' CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H1 1 N1 END HET IG 38 HETNAM IG ISOGUANOSINE-5'-MONOPHOSPHATE FORMUL IG C10 H14 N5 O8 P1 RESIDUE IGL 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB CD2 HG22 HG23 CONECT CD1 3 CG1 CE1 CD2 CONECT CE1 3 CD1 CH1 HE1 CONECT CH1 3 CE1 CH2 HH1 CONECT CH2 3 CH1 CE2 HH2 CONECT CE2 3 CH2 CD2 HE2 CONECT CD2 3 CG2 CD1 CE2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HE1 1 CE1 CONECT HH1 1 CH1 CONECT HH2 1 CH2 CONECT HE2 1 CE2 END HET IGL 27 HETNAM IGL ALPHA-AMINO-2-INDANACETIC ACID FORMUL IGL C11 H13 N1 O2 RESIDUE IGN 69 CONECT C1 3 O2 N3 C12 CONECT O2 1 C1 CONECT N3 3 C1 C4 H31 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 H71 CONECT C8 3 N7 N9 N10 CONECT N9 2 C8 H91 CONECT N10 3 C8 H101 H102 CONECT N11 3 C12 C16 C32 CONECT C12 4 C1 N11 C13 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N11 C15 H161 H162 CONECT O31 1 C32 CONECT C32 3 N11 O31 C33 CONECT C33 4 C32 C34 N21 H331 CONECT C34 4 C33 C52 H341 H342 CONECT C51 4 C52 C56 H511 H512 CONECT C52 4 C34 C51 C53 H521 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 C56 H551 H552 CONECT C56 4 C51 C55 H561 H562 CONECT N21 3 C33 C22 H211 CONECT C22 4 N21 C23 H221 H222 CONECT C23 3 C22 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H251 CONECT H31 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 N7 CONECT H91 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H211 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 O25 END HET IGN 69 HETSYN IGN INOGATRAN (ASTRA-ZENECA) HETNAM IGN {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL HETNAM 2 IGN )AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXO HETNAM 3 IGN ETHYL]AMINO}ACETIC ACID FORMUL IGN C21 H38 N6 O4 RESIDUE IGP 33 CONECT C1 4 OP4 C2 H11 H12 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT OP4 2 C1 P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 CG H3 CONECT O3 2 C3 HO3 CONECT CG 3 C3 CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HN1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HE3 1 CE3 CONECT HD1 1 CD1 CONECT HN1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET IGP 33 HETNAM IGP INDOLE-3-GLYCEROL PHOSPHATE FORMUL IGP C11 H14 N1 O6 P1 RESIDUE IGU 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 N7 C6 C4 CONECT N1 2 C6 C2 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN3 1 N3 END HET IGU 37 HETNAM IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE FORMUL IGU C10 H14 N5 O7 P1 RESIDUE IH1 65 CONECT C27 3 C28 C26 BR CONECT C28 3 C27 C29 HC28 CONECT C29 3 C28 C24 HC29 CONECT C24 3 C29 C25 S CONECT C25 3 C24 C26 HC25 CONECT C26 3 C27 C25 HC26 CONECT BR 1 C27 CONECT S 4 C24 O1 O2 C23 CONECT O1 1 S CONECT O2 1 S CONECT C23 4 S C22 H231 H232 CONECT C22 4 C23 N20 H221 H222 CONECT C13 4 C14 N18 C12 HC13 CONECT C14 3 C13 C15 HC14 CONECT C15 3 C14 C16 HC15 CONECT C16 4 C15 N17 H161 H162 CONECT C19 3 N17 O19 N20 CONECT C21 3 N18 O21 N20 CONECT N17 3 C16 C19 N18 CONECT N18 3 C13 C21 N17 CONECT O21 1 C21 CONECT O19 1 C19 CONECT N20 3 C22 C19 C21 CONECT C12 3 C13 O12 N9 CONECT O12 1 C12 CONECT C1 4 C2 N9 HC11 HC12 CONECT C2 4 C1 C3 C7 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT N9 3 C12 C1 HN9 CONECT C7 4 C2 C6 HC71 HC72 CONECT C8 3 C5 N11 N10 CONECT N11 3 C8 H111 H112 CONECT N10 2 C8 HN10 CONECT HC28 1 C28 CONECT HC29 1 C29 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN9 1 N9 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H111 1 N11 CONECT H112 1 N11 CONECT HN10 1 N10 END HET IH1 65 HETNAM IH1 2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8 HETNAM 2 IH1 -TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBO HETNAM 3 IH1 XYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE FORMUL IH1 C23 H29 Br1 N6 O5 S1 RESIDUE IH2 75 CONECT N9 3 C1 C12 HN9 CONECT C1 4 N9 C2 H11 H12 CONECT N10 3 C8 H101 H102 CONECT N11 2 C8 HN11 CONECT C8 3 N10 N11 C5 CONECT C2 4 C1 C7 C3 H2 CONECT C7 4 C2 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C8 C6 C4 H5 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C2 C4 H31 H32A CONECT C17 4 N18 C15 H171 H172 CONECT N18 3 C17 C20 N19 CONECT C20 3 N18 O20 N21 CONECT O20 1 C20 CONECT N21 3 C20 C22 C23 CONECT C22 3 N21 O22 N19 CONECT O22 1 C22 CONECT N19 3 N18 C22 C13 CONECT C13 4 N19 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C17 C14 C16 CONECT C12 3 N9 C13 O12 CONECT C16 4 C15 H161 H162 H163 CONECT O12 1 C12 CONECT C23 4 N21 C24 H231 H232 CONECT C24 4 C23 C25 C31 H24 CONECT C28 3 C29 C27 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C25 3 C24 C30 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C28 C26 H27 CONECT C34 3 C35 C33 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C31 H36 CONECT C31 3 C24 C36 C32 CONECT C32 3 C31 C33 H32 CONECT C33 3 C34 C32 H33 CONECT HN9 1 N9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT HN11 1 N11 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H32 1 C32 CONECT H33 1 C33 END HET IH2 75 HETNAM IH2 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRA HETNAM 2 IH2 HYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC HETNAM 3 IH2 ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE FORMUL IH2 C30 H36 N6 O3 RESIDUE IH3 76 CONECT C1 3 NC C2 C5 CONECT NC 3 C1 C3 HNC CONECT C3 3 NC NA NB CONECT NA 2 C3 C2 CONECT C2 3 C1 NA HC2 CONECT NB 3 C3 HNB1 HNB2 CONECT N10 3 C8 C11 HN10 CONECT C7 4 C8 C6 HC71 HC72 CONECT C8 4 N10 C7 C9 HC8 CONECT C9 4 C8 C4 HC91 HC92 CONECT C4 4 C9 C5 HC41 HC42 CONECT C5 4 C1 C4 C6 HC5 CONECT C6 4 C7 C5 HC61 HC62 CONECT N20 3 C19 C21 C22 CONECT C19 3 N20 O19 N17 CONECT O19 1 C19 CONECT N17 3 C19 N18 C16 CONECT N18 3 N17 C21 C12 CONECT C21 3 N20 N18 O21 CONECT O21 1 C21 CONECT C16 4 N17 C14 H161 H162 CONECT C14 3 C16 C13 C15 CONECT C13 3 C14 C12 HC13 CONECT C12 4 N18 C13 C11 HC12 CONECT C15 4 C14 H151 H152 H153 CONECT C11 3 N10 C12 O11 CONECT O11 1 C11 CONECT C23 4 C22 C24 C30 HC23 CONECT C22 4 N20 C23 H221 H222 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C25 C27 HC26 CONECT C27 3 C26 C28 HC27 CONECT C28 3 C27 C29 HC28 CONECT C29 3 C24 C28 HC29 CONECT C30 3 C23 C31 C35 CONECT C31 3 C30 C32 HC31 CONECT C32 3 C31 C33 HC32 CONECT C33 3 C32 C34 HC33 CONECT C34 3 C33 C35 HC34 CONECT C35 3 C30 C34 HC35 CONECT HNC 1 NC CONECT HC2 1 C2 CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HN10 1 N10 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC13 1 C13 CONECT HC12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HC23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT HC27 1 C27 CONECT HC28 1 C28 CONECT HC29 1 C29 CONECT HC31 1 C31 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT HC35 1 C35 END HET IH3 76 HETNAM IH3 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRA HETNAM 2 IH3 HYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC HETNAM 3 IH3 ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE FORMUL IH3 C31 H35 N7 O3 RESIDUE IH4 88 CONECT O27 1 C26 CONECT C26 3 O27 O28 C25 CONECT O28 2 C26 C29 CONECT C29 4 O28 H291 H292 H293 CONECT C25 4 C26 C24 H251 H252 CONECT C24 3 C25 C30 C23 CONECT C30 3 C24 C31 H30 CONECT C31 3 C30 C21 H31 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C31 C22 C20 CONECT C20 3 C21 C32 C19 CONECT C32 3 C20 C33 H32 CONECT C33 3 C32 C17 H33 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C33 C18 C16 CONECT C16 4 C17 N3 H161 H162 CONECT N3 3 C16 C2 C4 CONECT C2 3 N3 C34 O1 CONECT C34 3 C2 C35 C44 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C43 C38 CONECT C43 3 C37 C44 H43 CONECT C44 3 C34 C43 H44 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT O1 1 C2 CONECT C4 4 N3 C5 C15 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 N7 H6C1 H6C2 CONECT N7 3 C6 C14 C8 CONECT C14 4 N7 C15 H141 H142 CONECT C15 4 C4 C14 H151 H152 CONECT C8 4 N7 C9 H8C1 H8C2 CONECT C9 3 C8 N10 N13 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 2 C9 C12 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 END HET IH4 88 HETNAM IH4 N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL) FORMUL IH4 C37 H44 N4 O3 RESIDUE IH5 45 CONECT O3 2 C15 HO3 CONECT C15 3 O3 O4 C13 CONECT O4 1 C15 CONECT C13 4 C15 C01 H131 H132 CONECT C01 3 C13 C11 C03 CONECT C11 3 C01 C09 H11 CONECT C09 3 C11 C07 CL6 CONECT C07 3 C09 O2 C05 CONECT O2 2 C07 C2 CONECT C2 3 O2 C12 C4 CONECT C12 3 C2 C10 H12 CONECT C10 3 C12 C8 H10 CONECT C8 3 C10 O1 C6 CONECT O1 2 C8 HO1 CONECT C6 3 C8 C4 C14 CONECT C4 3 C2 C6 H4 CONECT C14 4 C6 C16 C18 H14 CONECT C16 4 C14 H161 H162 H163 CONECT C18 4 C14 H181 H182 H183 CONECT C05 3 C07 C03 CL5 CONECT C03 3 C01 C05 H03 CONECT CL5 4 C05 HL51 HL52 HL53 CONECT CL6 4 C09 HL61 HL62 HL63 CONECT HO3 1 O3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H03 1 C03 CONECT HL51 1 CL5 CONECT HL52 1 CL5 CONECT HL53 1 CL5 CONECT HL61 1 CL6 CONECT HL62 1 CL6 CONECT HL63 1 CL6 END HET IH5 45 HETSYN IH5 3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY)PHENYLACE HETSYN 2 IH5 TIC ACID HETNAM IH5 [4-(4-HYDROXY-3-ISOPROPYLPHENOXY)-3,5-DIMETHYLPHENYL]AC HETNAM 2 IH5 ETIC ACID FORMUL IH5 C19 H22 O4 RESIDUE IH6 48 CONECT C1 4 C2 H11 H12 H13 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 4 C3 O1 H41 H42 CONECT O1 2 C4 C5 CONECT C5 3 O1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 S1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT S1 4 C8 O2 O3 N1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 S1 C11 C14 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 S2 H121 H122 CONECT S2 2 C12 C13 CONECT C13 4 S2 C14 C16 C17 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 C14 O4 N2 CONECT O4 1 C15 CONECT N2 3 C15 O5 HN2 CONECT O5 2 N2 HO5 CONECT C16 4 C13 H161 H162 H163 CONECT C17 4 C13 H171 H172 H173 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HO5 1 O5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET IH6 48 HETNAM IH6 (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2, HETNAM 2 IH6 2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE FORMUL IH6 C17 H22 N2 O5 S2 RESIDUE IHB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 I3 C4 CONECT I3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET IHB 16 HETNAM IHB 3-IODO-4-HYDROXYBENZOIC ACID FORMUL IHB C7 H5 I1 O3 RESIDUE IHD 50 CONECT C17 4 C16 H171 H172 H173 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 I1 H21 H22 CONECT I1 1 C2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 END HET IHD 50 HETNAM IHD 1-IODOHEXADECANE FORMUL IHD C16 H33 I1 RESIDUE IHE 55 CONECT C01 4 C04 N06 H011 H012 CONECT C02 4 N03 C05 H021 H022 CONECT N03 3 C02 C04 C15 CONECT C04 4 C01 N03 H041 H042 CONECT C05 4 C02 N06 H051 H052 CONECT N06 3 C01 C05 C16 CONECT C15 4 N03 H151 H152 H153 CONECT C16 4 N06 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C19 C21 CONECT C19 3 N18 N20 H19 CONECT N20 2 C19 C26 CONECT C21 3 N18 N22 C26 CONECT N22 2 C21 C23 CONECT C23 3 N22 N24 C27 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 N28 CONECT C26 3 N20 C21 C25 CONECT N28 3 C25 C29 H28 CONECT C29 4 N28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT N35 1 C27 CONECT C27 2 C23 N35 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET IHE 55 HETSYN IHE NVP-ABE854 HETNAM IHE 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL HETNAM 2 IHE ]-9H-PURINE-2-CARBONITRILE FORMUL IHE C19 H28 N8 RESIDUE IHG 19 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 NE H21 CONECT C3 4 C2 H31 H32 H33 CONECT NE 3 C2 CZ HE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH HH11 CONECT NH2 2 CZ HH21 CONECT OH 2 NH1 HH1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HE1 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH1 1 OH END HET IHG 19 HETNAM IHG N-ISOPROPYL-N'-HYDROXYGUANIDINE FORMUL IHG C4 H11 N3 O1 RESIDUE IHI 56 CONECT C01 3 N02 N05 H01 CONECT N02 2 C01 C03 CONECT C03 3 N02 C04 C07 CONECT C04 3 C03 N05 N08 CONECT N05 3 C01 C04 C12 CONECT C07 3 C03 N09 N11 CONECT N08 2 C04 C10 CONECT N09 2 C07 C10 CONECT C10 3 N08 N09 C26 CONECT N11 3 C07 C32 H11 CONECT C12 4 N05 C13 C16 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT N27 1 C26 CONECT C32 3 N11 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 O38 CONECT O38 2 C37 C39 CONECT C39 4 O38 C40 H391 H392 CONECT C26 2 C10 N27 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 N51 H411 H412 CONECT N51 3 C41 C52 C55 CONECT C52 3 N51 N53 H52 CONECT N53 2 C52 C54 CONECT C54 3 N53 C55 H54 CONECT C55 3 N51 C54 H55 CONECT H01 1 C01 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H52 1 C52 CONECT H54 1 C54 CONECT H55 1 C55 END HET IHI 56 HETSYN IHI NVP-ABI491 HETNAM IHI 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMIN HETNAM 2 IHI O]-9H-PURINE-2-CARBONITRILE FORMUL IHI C23 H24 N8 O1 RESIDUE IHJ 66 CONECT N01 3 C02 C07 C16 CONECT C02 3 N01 N03 H02 CONECT N03 2 C02 C08 CONECT C05 3 N06 N10 C12 CONECT N06 2 C05 C07 CONECT C07 3 N01 N06 C08 CONECT C08 3 N03 C07 C09 CONECT C09 3 C08 N10 N11 CONECT N10 2 C05 C09 CONECT N11 3 C09 C30 H11 CONECT N13 1 C12 CONECT C16 4 N01 C17 C20 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C16 C19 H201 H202 CONECT C30 3 N11 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 O40 CONECT O40 2 C35 C41 CONECT C41 4 O40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N51 H431 H432 CONECT N51 3 C43 C52 C56 CONECT C52 4 N51 C53 H521 H522 CONECT C53 4 C52 N54 H531 H532 CONECT N54 3 C53 C55 C61 CONECT C55 4 N54 C56 H551 H552 CONECT C56 4 N51 C55 H561 H562 CONECT C61 4 N54 H611 H612 H613 CONECT C12 2 C05 N13 CONECT H02 1 C02 CONECT H11 1 N11 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 END HET IHJ 66 HETSYN IHJ NVP-ABJ688 HETNAM IHJ 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY HETNAM 2 IHJ ]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE FORMUL IHJ C25 H32 N8 O1 RESIDUE IHN 111 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N5 C25 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 N8 C29 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C13 N14 H12 CONECT C13 4 C12 C30 H131 H132 CONECT N14 3 C12 C15 HN4 CONECT C15 3 N14 O15 C16 CONECT O15 1 C15 CONECT C16 4 C15 N17 C33 H16 CONECT N17 3 C16 C18 HN7 CONECT C18 3 N17 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 N20 C36 H19 CONECT N20 3 C19 C21 HN2 CONECT C21 3 N20 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C39 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C4 C26 H251 H252 CONECT C26 4 C25 C27 C28 H26 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 C26 H281 H282 H283 CONECT C29 4 C7 H291 H292 H293 CONECT C30 4 C13 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT C33 4 C16 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 H351 H352 H353 CONECT C36 4 C19 C37 C38 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT C39 4 C23 H391 H392 H393 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN4 1 N14 CONECT H16 1 C16 CONECT HN7 1 N17 CONECT H19 1 C19 CONECT HN2 1 N20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET IHN 111 HETSYN IHN PEPSTATIN ; PEPSTATIN A HETNAM IHN 3-HYDROXY-4-ISOBUTYL-4-[AMINOCARBONYLETHYL(AMINO CARBON HETNAM 2 IHN YL-2-HYDROXY-5-METHYLHEXYL)TRI(AMINOCARBONYL ISOBUTYL)] HETNAM 3 IHN BUTANOIC ACID FORMUL IHN C34 H63 N5 O9 RESIDUE IHP 54 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 P1 CONECT P1 4 O11 O21 O31 O41 CONECT O21 1 P1 CONECT O31 2 P1 H31 CONECT O41 2 P1 H41 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 1 P2 CONECT O32 2 P2 H32 CONECT O42 2 P2 H42 CONECT O13 2 C3 P3 CONECT P3 4 O13 O23 O33 O43 CONECT O23 1 P3 CONECT O33 2 P3 H33 CONECT O43 2 P3 H43 CONECT O14 2 C4 P4 CONECT P4 4 O14 O24 O34 O44 CONECT O24 1 P4 CONECT O34 2 P4 H34 CONECT O44 2 P4 H44 CONECT O15 2 C5 P5 CONECT P5 4 O15 O25 O35 O45 CONECT O25 1 P5 CONECT O35 2 P5 H35 CONECT O45 2 P5 H45 CONECT O16 2 C6 P6 CONECT P6 4 O16 O26 O36 O46 CONECT O26 1 P6 CONECT O36 2 P6 H36 CONECT O46 2 P6 H46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H31 1 O31 CONECT H41 1 O41 CONECT H32 1 O32 CONECT H42 1 O42 CONECT H33 1 O33 CONECT H43 1 O43 CONECT H34 1 O34 CONECT H44 1 O44 CONECT H35 1 O35 CONECT H45 1 O45 CONECT H36 1 O36 CONECT H46 1 O46 END HET IHP 54 HETSYN IHP MYO-INOSITOL HEXAKISPHOSPHATE HETNAM IHP INOSITOL HEXAKISPHOSPHATE FORMUL IHP C6 H18 O24 P6 RESIDUE IHS 48 CONECT C1 4 O1 C2 C6 HC1 CONECT O1 2 C1 S1 CONECT S1 4 O1 O4 O3 O2 CONECT O4 2 S1 HO4 CONECT O3 1 S1 CONECT O2 1 S1 CONECT C2 4 C1 O12 C3 HC2 CONECT O12 2 C2 S2 CONECT S2 4 O12 O32 O22 O42 CONECT O32 1 S2 CONECT O22 1 S2 CONECT O42 2 S2 HO42 CONECT C3 4 C2 O13 C4 HC3 CONECT O13 2 C3 S3 CONECT S3 4 O13 O33 O23 O43 CONECT O33 1 S3 CONECT O23 1 S3 CONECT O43 2 S3 HO43 CONECT C4 4 C3 O14 C5 HC4 CONECT O14 2 C4 S4 CONECT S4 4 O14 O34 O24 O44 CONECT O34 1 S4 CONECT O24 1 S4 CONECT O44 2 S4 HO44 CONECT C5 4 C4 O15 C6 HC5 CONECT O15 2 C5 S5 CONECT S5 4 O15 O35 O25 O45 CONECT O35 1 S5 CONECT O25 1 S5 CONECT O45 2 S5 HO45 CONECT C6 4 C1 C5 O16 HC6 CONECT O16 2 C6 S6 CONECT S6 4 O16 O36 O26 O46 CONECT O36 1 S6 CONECT O26 1 S6 CONECT O46 2 S6 HO46 CONECT HC1 1 C1 CONECT HO4 1 O4 CONECT HC2 1 C2 CONECT HO42 1 O42 CONECT HC3 1 C3 CONECT HO43 1 O43 CONECT HC4 1 C4 CONECT HO44 1 O44 CONECT HC5 1 C5 CONECT HO45 1 O45 CONECT HC6 1 C6 CONECT HO46 1 O46 END HET IHS 48 HETNAM IHS D-MYO-INOSITOL-HEXASULPHATE FORMUL IHS C6 H12 O24 S6 RESIDUE IHU 35 CONECT C51 4 O54 H511 H512 H513 CONECT O54 2 C51 C19 CONECT C19 3 O54 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O55 C23 CONECT O55 2 C22 H55 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 N17 CONECT N17 3 C18 C15 H17 CONECT C15 3 N17 O16 N14 CONECT O16 1 C15 CONECT N14 3 C15 C12 H14 CONECT C12 3 N14 O13 C3 CONECT O13 1 C12 CONECT C3 3 C12 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 F10 C1 CONECT F10 1 C6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 CL11 CONECT CL11 1 C2 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H55 1 O55 CONECT H23 1 C23 CONECT H17 1 N17 CONECT H14 1 N14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET IHU 35 HETSYN IHU 1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PH HETSYN 2 IHU ENYL)-UREA HETNAM IHU N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHE HETNAM 2 IHU NYL)UREA FORMUL IHU C15 H12 Cl1 F1 N2 O4 RESIDUE IIA 60 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C37 CONECT C8 3 N7 C9 C10 CONECT C9 3 C4 C8 H9 CONECT C10 3 C8 N11 O56 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 C27 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C27 4 N15 C28 C32 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C32 4 C27 H321 H322 H323 CONECT C37 4 N7 C38 H371 H372 CONECT C38 3 C37 N41 C44 CONECT N41 2 C38 O42 CONECT O42 2 N41 C43 CONECT C43 3 O42 C44 C45 CONECT C44 3 C38 C43 H44 CONECT C45 3 C43 S46 C49 CONECT S46 2 C45 C47 CONECT C47 3 S46 C48 CL50 CONECT C48 3 C47 C49 H48 CONECT C49 3 C45 C48 H49 CONECT CL50 1 C47 CONECT O56 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H44 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 END HET IIA 60 HETNAM IIA 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-IS HETNAM 2 IIA OPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE FORMUL IIA C25 H27 Cl1 N4 O2 S1 RESIDUE IIB 64 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C37 CONECT C8 3 N7 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C10 3 C8 N11 O56 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 C27 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C27 4 N15 C28 C32 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C32 4 C27 H321 H322 H323 CONECT C37 4 N7 C38 H371 H372 CONECT C38 3 C37 N41 C44 CONECT N41 2 C38 O42 CONECT O42 2 N41 C43 CONECT C43 3 O42 C44 C45 CONECT C44 3 C38 C43 H44 CONECT C45 3 C43 S46 C49 CONECT S46 2 C45 C47 CONECT C47 3 S46 C48 CL50 CONECT C48 3 C47 C49 H48 CONECT C49 3 C45 C48 H49 CONECT CL50 1 C47 CONECT O56 1 C10 CONECT C7 2 C9 N1 CONECT N1 1 C7 CONECT C11 4 C2 H111 H112 H113 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H44 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET IIB 64 HETSYN IIB 1-[5-(5-CHLORO-THIOPHEN-2-YL)-ISOXAZOL-3-YLMETHYL]-3-CY HETSYN 2 IIB ANO-7-METHYL-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-P HETSYN 3 IIB IPERIDIN-4-YL)-AMIDE HETNAM IIB 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO HETNAM 2 IIB -N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CAR HETNAM 3 IIB BOXAMIDE FORMUL IIB C27 H28 Cl1 N5 O2 S1 RESIDUE IIC 35 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 H11 H12 CONECT CB1 4 CA1 OG1 HB11 HB12 CONECT OG1 2 CB1 HG1 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB2 CONECT CG2 3 CB2 ND1 CD2 CONECT ND1 3 CG2 CE1 HD1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CE1 CD2 CONECT CD2 3 CG2 NE2 HD2 CONECT OXT 2 C3 HXT CONECT H1 1 C1 CONECT HXT 1 OXT CONECT HA1 1 CA1 CONECT H11 1 N1 CONECT H12 1 N1 CONECT HB21 1 CB2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 ND1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 END HET IIC 35 HETNAM IIC 4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE FORMUL IIC C11 H15 N5 O4 RESIDUE IID 61 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C17 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 H9 CONECT C11 3 C8 N12 O45 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 C10 H13 CONECT C14 4 C13 C26 H141 H142 CONECT C17 4 N7 C18 H171 H172 CONECT C18 3 C17 C21 C25 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 O1 CONECT C25 3 C18 C24 H25 CONECT C26 4 C14 N1 H261 H262 CONECT O1 2 C24 C7 CONECT O45 1 C11 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT C10 4 C13 C12 H101 H102 CONECT C12 4 C10 N1 H121 H122 CONECT N1 3 C26 C12 C16 CONECT C16 4 N1 C19 C20 H16 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C16 H201 H202 H203 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET IID 61 HETSYN IID 1-(3-METHOXY-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID (1-ISO HETSYN 2 IID PROPYL-PIPERIDIN- 4-YL)-AMIDE HETNAM IID N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-IN HETNAM 2 IID DOLE-2-CARBOXAMIDE FORMUL IID C25 H31 N3 O2 RESIDUE IIE 61 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C37 CONECT C8 3 N7 C9 C10 CONECT C9 3 C4 C8 H9 CONECT C10 3 C8 N11 O56 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 C27 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C27 4 N15 C28 C32 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C32 4 C27 H321 H322 H323 CONECT C37 4 N7 C38 H371 H372 CONECT C38 3 C37 N12 O14 CONECT C43 3 C40 C45 H43 CONECT C40 3 C43 C47 H40 CONECT C45 3 C43 C49 N12 CONECT C47 3 C40 C48 CL50 CONECT C48 3 C47 C49 H48 CONECT C49 3 C45 C48 H49 CONECT N12 3 C38 C45 HA CONECT O14 1 C38 CONECT CL50 1 C47 CONECT O56 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H43 1 C43 CONECT H40 1 C40 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HA 1 N12 END HET IIE 61 HETNAM IIE 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYL HETNAM 2 IIE PIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE FORMUL IIE C25 H29 Cl1 N4 O2 RESIDUE IIL 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD1 HG12 HG13 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET IIL 22 HETSYN IIL ALLO-ISOLEUCINE HETNAM IIL ISO-ISOLEUCINE FORMUL IIL C6 H13 N1 O2 RESIDUE IIN 32 CONECT C1 3 O1 N2 C7A CONECT O1 1 C1 CONECT N2 3 C1 C3 CM2 CONECT C3 4 N2 C3A N3 C1' CONECT C3A 3 C3 C4 C7A CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 C1 C3A C7 CONECT CM2 4 N2 HM21 HM22 HM23 CONECT N3 3 C3 HN31 HN32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET IIN 32 HETNAM IIN 2-METHYL-3-AMINO-3-PHENYLISOINDOL-1-ONE FORMUL IIN C15 H14 N2 O1 RESIDUE IIP 88 CONECT C 3 C2 N2 N8 CONECT C1 3 C6 C10 H1 CONECT C2 3 C N H2 CONECT C3 4 N H31 H32 H33 CONECT C4 3 C5 N N2 CONECT C5 3 C4 O1 N1 CONECT C6 3 C1 C8 N1 CONECT C8 3 C6 N3 H8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 C11 N3 CONECT C11 3 C10 O2 N4 CONECT C12 3 C13 C14 N4 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 C23 N5 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N7 H201 H202 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C23 3 C16 O3 N11 CONECT C24 3 C25 O4 N8 CONECT C25 3 C24 N9 N10 CONECT C26 3 C27 N10 H26 CONECT C27 3 C26 N9 H27 CONECT C28 4 N9 H281 H282 H283 CONECT C29 4 C30 N11 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O5 N6 CONECT O1 1 C5 CONECT O2 1 C11 CONECT O3 1 C23 CONECT O4 1 C24 CONECT O5 1 C31 CONECT N 3 C2 C3 C4 CONECT N1 3 C5 C6 HN1 CONECT N2 2 C C4 CONECT N3 3 C8 C9 C10 CONECT N4 3 C11 C12 HN4 CONECT N5 3 C14 C15 C16 CONECT N6 3 C18 C31 HN6 CONECT N7 4 C20 C21 C22 HN7 CONECT N8 3 C C24 HN8 CONECT N9 3 C25 C27 C28 CONECT N10 2 C25 C26 CONECT N11 3 C23 C29 H11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT H11 1 N11 END HET IIP 88 HETNAM IIP IMIDAZOLE-PYRROLE POLYAMIDE FORMUL IIP C30 H41 N12 O5 1+ RESIDUE IK2 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT N4A 3 C4A OX HNA CONECT OX 2 N4A C1' CONECT C1' 4 OX C2' H1'1 H1'2 CONECT C2' 3 C1' O1' O2' CONECT O1' 1 C2' CONECT O2' 2 C2' HO2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HNA 1 N4A CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HO2 1 O2' CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET IK2 36 HETNAM IK2 4'-DEOXY-4'-ACETYLYAMINO-PYRIDOXAL-5'-PHOSPHATE FORMUL IK2 C10 H15 N2 O8 P1 RESIDUE IK8 58 CONECT F 1 C10 CONECT F1 1 C10 CONECT F2 1 C10 CONECT OT1 2 N C CONECT O1 1 C13 CONECT N 2 OT1 C2 CONECT N1 3 C2 HN11 HN12 CONECT N2 3 N3 C5 C9 CONECT N3 2 N2 C7 CONECT N4 3 C13 C14 HN4 CONECT C 3 OT1 C1 C3 CONECT C1 3 C C2 C6 CONECT C2 3 N N1 C1 CONECT C3 3 C C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 N3 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 C8 C13 CONECT C10 4 F F1 F2 C7 CONECT C13 3 O1 N4 C9 CONECT C14 3 N4 C15 C19 CONECT C15 3 C14 C16 F3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N5 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N5 3 C17 C21 C25 CONECT C21 3 N5 C22 H21 CONECT C22 3 C21 N6 H22 CONECT N6 2 C22 C25 CONECT C25 3 N5 N6 C11 CONECT F3 1 C15 CONECT C11 4 C25 N7 H111 H112 CONECT N7 3 C11 C20 C23 CONECT C20 4 N7 H201 H202 H203 CONECT C23 4 N7 H231 H232 H233 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN4 1 N4 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET IK8 58 HETSYN IK8 1-(3'-AMINOBENZISOXAZOL-5'-YL)-3-TRIFLUOROMETHYL-N-[2-F HETSYN 2 IK8 LUORO-4- [(2'-DIMETHYLAMINOMETHYL)IMIDAZOL-1-YL]PHENYL] HETSYN 3 IK8 -1H-PYRAZOLE-5-CARBOXYAMIDE HETNAM IK8 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2-[(DIMETHYLAMI HETNAM 2 IK8 NO)METHYL]-1H-IMIDAZOL-1-YL}-2-FLUOROPHENYL)-3-(TRIFLUO HETNAM 3 IK8 ROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE FORMUL IK8 C24 H20 F4 N8 O2 RESIDUE IKT 37 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O3 O4 CONECT O3 1 C9 CONECT O4 2 C9 HO4 CONECT C1' 4 C3 C2' N1' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT N1' 3 C1' HN11 HN12 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO4 1 O4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT HN11 1 N1' CONECT HN12 1 N1' END HET IKT 37 HETNAM IKT 3-(1-AMINOETHYL)NONANEDIOIC ACID FORMUL IKT C11 H21 N1 O4 RESIDUE ILA 57 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD HG11 HG12 CONECT CD 4 CG1 HD1 HD2 HD3 CONECT C 3 CA O N3A CONECT O 1 C CONECT SA 4 O1A O2A N3A N5' CONECT O1A 1 SA CONECT O2A 1 SA CONECT N3A 3 C SA HNA CONECT N5' 3 SA C5' HN5 CONECT C5' 4 N5' C4' H51 H52 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C4' C2' O3' H3 CONECT O3' 2 C3' HO3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HNA 1 N3A CONECT HN5 1 N5' CONECT H51 1 C5' CONECT H52 1 C5' CONECT H4 1 C4' CONECT H1 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3 1 C3' CONECT HO3 1 O3' END HET ILA 57 HETNAM ILA N-[ISOLEUCINYL]-N'-[ADENOSYL]-DIAMINOSUFONE FORMUL ILA C16 H26 N8 O6 S1 RESIDUE ILB 44 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O26 CONECT C7 3 C1 C5 H7 CONECT C8 3 C9 C6 H8 CONECT C9 3 C8 C11 F10 CONECT C11 3 C9 C13 N12 CONECT C13 3 C11 C15 F14 CONECT C15 3 C13 C6 H15 CONECT C16 3 N12 C17 O18 CONECT C19 3 C20 C17 C23 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C17 H221 H222 CONECT C27 4 O26 F28 F29 F30 CONECT C4 3 C3 C5 H4 CONECT C5 3 C7 C4 C6 CONECT C6 3 C8 C15 C5 CONECT F10 1 C9 CONECT N12 3 C11 C16 HN12 CONECT F14 1 C13 CONECT C17 3 C16 C19 C22 CONECT O18 1 C16 CONECT C23 3 C19 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT O26 2 C3 C27 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H4 1 C4 CONECT HN12 1 N12 CONECT HO24 1 O24 END HET ILB 44 HETNAM ILB 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AM HETNAM 2 ILB INO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID FORMUL ILB C20 H14 F5 N1 O4 RESIDUE ILC 40 CONECT C1 3 C2 C12 H1 CONECT C2 3 C1 C8 O3 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C13 C20 CONECT C11 3 C9 C12 H11 CONECT C12 3 C1 C11 H12 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 N17 C18 CONECT C20 3 C10 C18 H20 CONECT C21 3 C22 N17 O23 CONECT C22 3 C21 C24 C27 CONECT C24 3 C22 C25 H24 CONECT C27 3 C22 S26 C28 CONECT O3 2 C2 C4 CONECT C4 4 O3 H41 H42 H43 CONECT N17 3 C16 C21 HN17 CONECT C18 3 C16 C20 F19 CONECT F19 1 C18 CONECT O23 1 C21 CONECT C25 3 C24 S26 H25 CONECT S26 2 C27 C25 CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 HO30 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN17 1 N17 CONECT H25 1 C25 CONECT HO30 1 O30 END HET ILC 40 HETNAM ILC 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}TH HETNAM 2 ILC IOPHENE-2-CARBOXYLIC ACID FORMUL ILC C19 H14 F1 N1 O4 S1 RESIDUE ILE 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET ILE 22 HETNAM ILE ISOLEUCINE FORMUL ILE C6 H13 N1 O2 RESIDUE ILF 40 CONECT C1 3 C2 C12 H1 CONECT C2 3 C1 C8 O3 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C13 C20 CONECT C11 3 C9 C12 H11 CONECT C12 3 C1 C11 H12 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C16 F15 CONECT C16 3 C14 N17 C18 CONECT C20 3 C10 C18 H20 CONECT C21 3 C22 N17 O23 CONECT C22 3 C21 C24 C27 CONECT C24 3 C22 C25 H24 CONECT C27 3 C22 S26 C28 CONECT O3 2 C2 C4 CONECT C4 4 O3 F5 F6 F7 CONECT F5 1 C4 CONECT F6 1 C4 CONECT F7 1 C4 CONECT F15 1 C14 CONECT N17 3 C16 C21 HN17 CONECT C18 3 C16 C20 F19 CONECT F19 1 C18 CONECT O23 1 C21 CONECT C25 3 C24 S26 H25 CONECT S26 2 C27 C25 CONECT C28 3 C27 O29 O30 CONECT O29 2 C28 HO29 CONECT O30 1 C28 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H24 1 C24 CONECT HN17 1 N17 CONECT H25 1 C25 CONECT HO29 1 O29 END HET ILF 40 HETNAM ILF 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AM HETNAM 2 ILF INO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID FORMUL ILF C19 H10 F5 N1 O4 S1 RESIDUE ILG 19 CONECT N 4 CA H H2 H3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 HD CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H3 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 CD CONECT HXT 1 OXT END HET ILG 19 HETNAM ILG GLUTAMYL GROUP FORMUL ILG C5 H10 N1 O3 1+ RESIDUE ILH 42 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C2 C5 H61 H62 CONECT C7 3 C3 O3 N1 CONECT O3 1 C7 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 F1 C10 CONECT F1 1 C9 CONECT C10 3 C9 F2 C11 CONECT F2 1 C10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 F3 C13 CONECT F3 1 C12 CONECT C13 3 C8 C12 F4 CONECT F4 1 C13 CONECT C14 3 C11 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O4 C18 CONECT O4 2 C16 C17 CONECT C17 4 O4 F5 F6 F7 CONECT F5 1 C17 CONECT F6 1 C17 CONECT F7 1 C17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET ILH 42 HETNAM ILH 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL- HETNAM 2 ILH 4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC A HETNAM 3 ILH CID FORMUL ILH C20 H10 F7 N1 O4 RESIDUE ILI 70 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 S7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C13 4 C12 C14 N19 H13 CONECT C15 3 C14 C16 H15 CONECT C20 3 C22 N19 O21 CONECT C22 4 C20 C23 N27 H22 CONECT C24 4 C26 C23 C25 H24 CONECT C26 4 C24 H261 H262 H263 CONECT C28 3 N27 O29 C30 CONECT C1 3 C6 C2 H1 CONECT C2 3 N3 C1 H2 CONECT S7 4 C4 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 C16 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C13 C11 O17 H12 CONECT C14 3 C13 C15 H14 CONECT C16 4 C15 N10 C18 H16 CONECT O17 2 C12 HO17 CONECT C18 4 C16 H181 H182 H183 CONECT N19 3 C13 C20 HN19 CONECT O21 1 C20 CONECT C23 4 C22 C24 H231 H232 CONECT C25 4 C24 H251 H252 H253 CONECT N27 3 C22 C28 HN27 CONECT O29 1 C28 CONECT C30 3 C28 C31 O34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C35 CONECT C33 3 C32 O34 C38 CONECT O34 2 C30 C33 CONECT C35 3 C32 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN27 1 N27 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET ILI 70 HETNAM ILI N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2 HETNAM 2 ILI -YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CA HETNAM 3 ILI RBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE FORMUL ILI C27 H32 N4 O6 S1 RESIDUE ILO 27 CONECT N 3 CA HN1 HN2A CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE CH1 NH2 CONECT CH1 4 CZ HC11 HC12 HC13 CONECT NH2 2 CZ HN2 CONECT C 3 CA OA1 OA2 CONECT OA1 1 C CONECT OA2 2 C HO2 CONECT HN1 1 N CONECT HN2A 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE 1 NE CONECT HC11 1 CH1 CONECT HC12 1 CH1 CONECT HC13 1 CH1 CONECT HN2 1 NH2 CONECT HO2 1 OA2 END HET ILO 27 HETNAM ILO N5-IMINOETHYL-L-ORNITHINE FORMUL ILO C7 H15 N3 O2 RESIDUE ILP 47 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT N1 2 C6 C2 CONECT C6 3 C5 N1 HG CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N H4A1 H4A2 CONECT N 3 C4A CA HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD1 HG11 HG12 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HG 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET ILP 47 HETNAM ILP N-[O-PHOSPHONO-PYRIDOXYL]-ISOLEUCINE FORMUL ILP C14 H23 N2 O7 P1 RESIDUE ILT 58 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 N3 CONECT N3 3 C1 C2 HN3 CONECT C2 4 N3 C3 H21 H22 CONECT C3 3 C2 O1 N4 CONECT O1 1 C3 CONECT N4 3 C3 C4 HN4 CONECT C4 3 N4 C7 N11 CONECT N5 3 C6 C7 C8 CONECT C6 3 N5 N11 C9 CONECT C7 3 C4 N5 H7 CONECT C8 4 N5 H81 H82 H83 CONECT N11 2 C4 C6 CONECT C9 3 C6 O2 N6 CONECT O2 1 C9 CONECT N6 3 C9 C10 HN6 CONECT C10 3 N6 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N7 C15 CONECT C13 3 C10 N7 H13 CONECT N7 3 C12 C13 C14 CONECT C14 4 N7 H141 H142 H143 CONECT C15 3 C12 O3 N8 CONECT O3 1 C15 CONECT N8 3 C15 C16 HN8 CONECT C16 4 N8 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 N9 N10 CONECT N9 3 C18 HN91 HN92 CONECT N10 3 C18 HN01 HN02 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN8 1 N8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN01 1 N10 CONECT HN02 1 N10 END HET ILT 58 HETNAM ILT MONOIMIDAZOLE LEXITROPSIN FORMUL ILT C17 H27 N11 O3 2+ RESIDUE ILX 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB OG1 CD1 HG11 CONECT OG1 2 CG1 HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 OD1 HD12 HD13 CONECT OD1 2 CD1 HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET ILX 24 HETNAM ILX 4,5-DIHYDROXYISOLEUCINE FORMUL ILX C6 H13 N1 O4 RESIDUE IM1 81 CONECT C1 4 C2 C3 C4 O5 CONECT C2 4 C1 H1 H2 H3 CONECT C3 4 C1 H4 H5 H6 CONECT C4 4 C1 H7 H8 H9 CONECT O5 2 C1 C6 CONECT C6 3 O5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H10 CONECT C9 4 N8 C10 C17 H11 CONECT C10 4 C9 C11 H12 H13 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H14 CONECT C13 3 C12 C14 H15 CONECT C14 3 C13 C15 H16 CONECT C15 3 C14 C16 H17 CONECT C16 3 C11 C15 H18 CONECT C17 4 C9 O18 C19 H19 CONECT O18 2 C17 H20 CONECT C19 4 C17 C20 H21 H22 CONECT C20 4 C19 C21 C28 H23 CONECT C21 4 C20 C22 H24 H25 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H26 CONECT C24 3 C23 C25 H27 CONECT C25 3 C24 C26 H28 CONECT C26 3 C25 C27 H29 CONECT C27 3 C22 C26 H30 CONECT C28 3 C20 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 H31 CONECT C31 4 N30 C32 C35 H32 CONECT C32 4 C31 C33 C34 H33 CONECT C33 4 C32 H34 H35 H36 CONECT C34 4 C32 H37 H38 H39 CONECT C35 3 C31 N36 N39 CONECT N36 3 C35 C37 H40 CONECT C37 3 N36 C38 H41 CONECT C38 3 C37 N39 H42 CONECT N39 2 C35 C38 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 N8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 O18 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C26 CONECT H30 1 C27 CONECT H31 1 N30 CONECT H32 1 C31 CONECT H33 1 C32 CONECT H34 1 C33 CONECT H35 1 C33 CONECT H36 1 C33 CONECT H37 1 C34 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 N36 CONECT H41 1 C37 CONECT H42 1 C38 END HET IM1 81 HETNAM IM1 (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYC HETNAM 2 IM1 ARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'- HETNAM 3 IM1 METHYLPROPANAMIDE FORMUL IM1 C31 H42 N4 O4 RESIDUE IM2 39 CONECT C7 3 C6 O7 H71 CONECT C2 3 C3 S21 C1 CONECT C6 4 C7 C5 C61 H61A CONECT C5 4 C6 N4 C1 H51 CONECT C3 3 C2 N4 C31 CONECT O7 1 C7 CONECT C61 4 C6 O62 C62 H61 CONECT O62 2 C61 HO6 CONECT C62 4 C61 H621 H622 H623 CONECT N4 3 C5 C3 H41 CONECT C31 3 C3 O31 O32 CONECT O31 1 C31 CONECT O32 2 C31 H321 CONECT S21 2 C2 C22 CONECT C22 4 S21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 H241 CONECT C25 3 N24 N26 H25 CONECT N26 2 C25 H26 CONECT C1 4 C2 C5 H11 H12 CONECT H71 1 C7 CONECT H61A 1 C6 CONECT H51 1 C5 CONECT H61 1 C61 CONECT HO6 1 O62 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H41 1 N4 CONECT H321 1 O32 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H25 1 C25 CONECT H26 1 N26 CONECT H11 1 C1 CONECT H12 1 C1 END HET IM2 39 HETSYN IM2 IMIPENEM; N-FORMIMIDOYL-THIENAMYCINE HETNAM IM2 3-(2-FORMIMIDOYLAMINO-ETHYLSULFANYL)-5-(1-FORMYL-2-HYDR HETNAM 2 IM2 OXY-PROPYL)-4,5-DIHYDRO-1H-PYRROLE-2-CARBOXYLIC ACID FORMUL IM2 C12 H19 N3 O4 S1 RESIDUE IM3 23 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C HO CONECT CA 3 C N CB CONECT N 2 CA HN CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 O14 CZ CONECT O14 2 CE2 H14 CONECT CZ 3 CE2 OH CE1 CONECT OH 2 CZ HOH CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT H14 1 O14 CONECT HD2 1 CD2 CONECT HO 1 O END HET IM3 23 HETSYN IM3 IMINO-DOPA HETNAM IM3 (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID FORMUL IM3 C9 H9 N1 O4 RESIDUE IM8 55 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 O CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C H5 CONECT C6 4 O H61 H62 H63 CONECT C7 3 C8 C1 C17 CONECT C8 3 C7 C16 N CONECT C9 3 C10 N O1 CONECT C 3 C5 C1 N CONECT C1 3 C2 C7 C CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C8 H161 H162 H163 CONECT C17 4 C7 C18 H171 H172 CONECT C18 3 C17 O2 N2 CONECT N 3 C8 C9 C CONECT O 2 C3 C6 CONECT O1 1 C9 CONECT O2 1 C18 CONECT O3 2 C20 HO3 CONECT CL 1 C13 CONECT N2 3 C18 C19 HN2 CONECT C19 4 N2 C20 C21 H19 CONECT C20 4 O3 C19 H201 H202 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT HN2 1 N2 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET IM8 55 HETNAM IM8 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL HETNAM 2 IM8 ]-N-[(1R)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE FORMUL IM8 C23 H25 Cl1 N2 O4 RESIDUE IMA 77 CONECT C11 3 C12 C16 O1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N18 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 C19 H17 CONECT N18 3 C14 C19 C20 CONECT C19 3 C17 N18 C21 CONECT C20 4 N18 C28 H201 H202 CONECT C21 3 C19 N22 O27 CONECT N22 3 C21 C23 H22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 3 C23 C42 C43 CONECT O27 1 C21 CONECT C28 3 C20 C32 C33 CONECT C31 3 C32 C35 C36 CONECT C32 3 C28 C31 H32 CONECT C33 3 C28 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C31 C34 H35 CONECT C36 3 C31 N37 N38 CONECT N37 3 C36 H371 H372 CONECT N38 2 C36 H38 CONECT C39 3 C40 C43 H39 CONECT C40 3 C39 C41 N44 CONECT C41 3 C40 C42 H41 CONECT C42 3 C24 C41 H42 CONECT C43 3 C24 C39 H43 CONECT N44 4 C40 C45 C49 C53 CONECT C45 4 N44 H451 H452 H453 CONECT C49 4 N44 H491 H492 H493 CONECT C53 4 N44 H531 H532 H533 CONECT O1 2 C11 C1 CONECT C1 4 O1 C2 HC11 HC12 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C2 C6 HC7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H38 1 N38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 END HET IMA 77 HETNAM IMA [4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE- HETNAM 2 IMA 2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM FORMUL IMA C34 H36 N5 O2 1+ RESIDUE IMB 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 N17 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C11 H12 CONECT N17 3 C2 C18 H17 CONECT C18 4 N17 P20 P21 H18 CONECT P20 4 C18 O28 O30 O31 CONECT P21 4 C18 O23 O25 O26 CONECT O23 1 P21 CONECT O25 2 P21 H25 CONECT O26 2 P21 H26 CONECT O28 2 P20 H28 CONECT O30 1 P20 CONECT O31 2 P20 H31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H25 1 O25 CONECT H26 1 O26 CONECT H28 1 O28 CONECT H31 1 O31 END HET IMB 32 HETSYN IMB (3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE HETNAM IMB [(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC A HETNAM 2 IMB CID FORMUL IMB C10 H12 N2 O6 P2 RESIDUE IMC 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C4 3 O4 N3 C5 CONECT O4 1 C4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 HN21 HN22 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET IMC 37 HETNAM IMC N1-[2-DEOXY-RIBOFURANOSYL]-[2-AMINO-5-METHYL-4-OXO-4H-P HETNAM 2 IMC YRIMIDINE]-5'-MONOPHOSPHATE FORMUL IMC C10 H16 N3 O7 P1 RESIDUE IMD 10 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 END HET IMD 10 HETNAM IMD IMIDAZOLE FORMUL IMD C3 H5 N2 1+ RESIDUE IME 37 CONECT O1 2 CU HO1 CONECT O2 2 CU HO2 CONECT CG1 3 CDC NDB HG1 CONECT CDC 3 CG1 NEC HD21 CONECT NDB 2 CG1 CEB CONECT CEB 3 NDB NEC HE11 CONECT NEC 3 CU CDC CEB CONECT CG2 3 CDM NDL HG2 CONECT CDM 3 CG2 NEM HD22 CONECT NDL 2 CG2 CEL CONECT CEL 3 NDL NEM HE12 CONECT NEM 3 CU CDM CEL CONECT CG3 3 CDW NDV HG3 CONECT CDW 3 CG3 NEW HD23 CONECT NDV 2 CG3 CEV CONECT CEV 3 NDV NEW HE13 CONECT NEW 3 CU CDW CEV CONECT CG4 3 CD6 ND5 HG4 CONECT CD6 3 CG4 NE6 HD24 CONECT ND5 2 CG4 CE5 CONECT CE5 3 ND5 NE6 HE14 CONECT NE6 3 CU CD6 CE5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HG1 1 CG1 CONECT HD21 1 CDC CONECT HE11 1 CEB CONECT HG2 1 CG2 CONECT HD22 1 CDM CONECT HE12 1 CEL CONECT HG3 1 CG3 CONECT HD23 1 CDW CONECT HE13 1 CEV CONECT HG4 1 CG4 CONECT HD24 1 CD6 CONECT HE14 1 CE5 END HET IME 37 HETNAM IME TETRA(IMIDAZOLE)DIAQUACOPPER (II) FORMUL IME C12 H14 Cu1 N8 O2 2+ RESIDUE IMF 43 CONECT O1 3 CU HO11 HO12 CONECT O2 3 CU HO21 HO22 CONECT CG1 3 CDC NDB HG1 CONECT CDC 3 CG1 NEC HD21 CONECT NDB 3 CG1 CEB HD11 CONECT CEB 3 NDB NEC H1E2 CONECT NEC 3 CU CDC CEB CONECT CG2 3 CDM NDL HG2 CONECT CDM 3 CG2 NEM HD22 CONECT NDL 3 CG2 CEL HD12 CONECT CEL 3 NDL NEM H2E1 CONECT NEM 3 CU CDM CEL CONECT CG3 3 CDW NDV HG3 CONECT CDW 3 CG3 NEW HD23 CONECT NDV 3 CG3 CEV HD13 CONECT CEV 3 NDV NEW HC1 CONECT NEW 3 CU CDW CEV CONECT CG4 3 CD6 ND5 HG4 CONECT CD6 3 CG4 NE6 HD24 CONECT ND5 3 CG4 CE5 HD14 CONECT CE5 3 ND5 NE6 H4E1 CONECT NE6 3 CU CD6 CE5 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HG1 1 CG1 CONECT HD21 1 CDC CONECT HD11 1 NDB CONECT H1E2 1 CEB CONECT HG2 1 CG2 CONECT HD22 1 CDM CONECT HD12 1 NDL CONECT H2E1 1 CEL CONECT HG3 1 CG3 CONECT HD23 1 CDW CONECT HD13 1 NDV CONECT HG4 1 CG4 CONECT HD24 1 CD6 CONECT HD14 1 ND5 CONECT H4E1 1 CE5 CONECT HC1 1 CEV END HET IMF 43 HETNAM IMF TETRA(IMIDAZOLE)DIAQUACOPPER (I) FORMUL IMF C12 H20 Cu1 N8 O2 1+ RESIDUE IMG 35 CONECT O5' 2 C5' HO'5 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT N2 3 C2 H21 H22 CONECT C2 3 N1 N2 N3 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HO'5 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN'4 1 N4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H7 1 N7 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET IMG 35 HETSYN IMG IMMUCILLIN-G HETNAM IMG 1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBI HETNAM 2 IMG TOL FORMUL IMG C11 H15 N5 O4 RESIDUE IMH 33 CONECT O5' 2 C5' HO'5 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 2 C6 HO6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HO'5 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN'4 1 N4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HO6 1 O6 CONECT H2 1 C2 END HET IMH 33 HETNAM IMH 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIB HETNAM 2 IMH ITOL FORMUL IMH C11 H14 N4 O4 RESIDUE IMI 33 CONECT C11 3 O11 O12 C10 CONECT O11 1 C11 CONECT O12 2 C11 HO2 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C2 H71 H72 CONECT C2 4 C7 S1 C4 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C3 HN1 CONECT C3 3 N1 N3 N2 CONECT N3 2 C3 HN3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT HO2 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT H4 1 C4 END HET IMI 33 HETNAM IMI 2-IMINOBIOTIN FORMUL IMI C10 H17 N3 O2 S1 RESIDUE IMK 39 CONECT C1 4 C2 O5 C13 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C14 CONECT N1 3 C9 C13 HN1 CONECT C13 3 C1 N1 N2 CONECT N2 2 C8 C13 CONECT C14 4 C12 H141 H142 H143 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN1 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET IMK 39 HETSYN IMK 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,2,3-BENZIMIDAZOLE HETNAM IMK 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1-BENZIMIDAZOLE FORMUL IMK C14 H18 N2 O5 RESIDUE IML 25 CONECT N 3 CA CN H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG2 CG1 HB CONECT CN 4 N HN1 HN2 HN3 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD1 HG12 HG13 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET IML 25 HETNAM IML N-METHYL-ISOLEUCINE FORMUL IML C7 H15 N1 O2 RESIDUE IMM 41 CONECT N1 3 C2 C9 C10 CONECT C2 3 N1 C3 C17 CONECT C3 3 C2 C4 C18 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O2 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C4 C8 CONECT C10 3 N1 C11 O1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 I1 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C2 H171 H172 H173 CONECT C18 4 C3 C19 H181 H182 CONECT C19 3 C18 O3 O4 CONECT C20 4 O2 H201 H202 H203 CONECT O1 1 C10 CONECT O2 2 C6 C20 CONECT O3 1 C19 CONECT O4 2 C19 HO4 CONECT I1 1 C14 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO4 1 O4 END HET IMM 41 HETNAM IMM 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC AC HETNAM 2 IMM ID FORMUL IMM C19 H16 I1 N1 O4 RESIDUE IMN 41 CONECT C 3 C1 C5 N CONECT C1 3 C C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 4 O H61 H62 H63 CONECT C7 3 C1 C8 C17 CONECT C8 3 C7 C16 N CONECT C9 3 C10 N O1 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C8 H161 H162 H163 CONECT C17 4 C7 C18 H171 H172 CONECT C18 3 C17 O2 O3 CONECT N 3 C C8 C9 CONECT O 2 C3 C6 CONECT O1 1 C9 CONECT O2 1 C18 CONECT O3 2 C18 HO3 CONECT CL 1 C13 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 END HET IMN 41 HETNAM IMN INDOMETHACIN FORMUL IMN C19 H16 Cl1 N1 O4 RESIDUE IMO 41 CONECT P 4 O1 O2 O3 O6 CONECT O1 2 P HO1 CONECT C2 3 N3 N1 H2 CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O2 2 P HO2 CONECT O3 1 P CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HOA1 CONECT O2A 2 PA HOA2 CONECT O3A 1 PA CONECT O5' 2 C5' PA CONECT O4' 2 C1' C4' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 P C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H81 CONECT O2' 2 C2' HO'2 CONECT O3' 2 C3' HO'3 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2 1 O2 CONECT HOA1 1 O1A CONECT HOA2 1 O2A CONECT H81 1 C8 CONECT HO'2 1 O2' CONECT HO'3 1 O3' END HET IMO 41 HETNAM IMO 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE FORMUL IMO C10 H14 N4 O11 P2 RESIDUE IMP 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET IMP 36 HETNAM IMP INOSINIC ACID FORMUL IMP C10 H13 N4 O8 P1 RESIDUE IMR 20 CONECT O5' 2 C5' HO'5 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N4' C2' H1'1 H1'2 CONECT HO'5 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN'4 1 N4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' END HET IMR 20 HETSYN IMR 2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL HETNAM IMR IMINORIBITOL FORMUL IMR C5 H11 N1 O3 RESIDUE IMS 55 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 O CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C H5 CONECT C6 4 O H61 H62 H63 CONECT C7 3 C8 C17 C1 CONECT C8 3 C7 C16 N CONECT C9 3 N O1 C10 CONECT O2 1 C18 CONECT C18 3 O2 N2 C17 CONECT N2 3 C18 C19 HN2 CONECT C19 4 N2 C21 C20 H19 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C20 4 C19 O3 H201 H202 CONECT O3 2 C20 HO3 CONECT C17 4 C7 C18 H171 H172 CONECT C1 3 C2 C7 C CONECT C16 4 C8 H161 H162 H163 CONECT N 3 C8 C9 C CONECT C 3 C5 C1 N CONECT O 2 C3 C6 CONECT O1 1 C9 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 CL C12 CONECT CL 1 C13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN2 1 N2 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO3 1 O3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 END HET IMS 55 HETNAM IMS 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL HETNAM 2 IMS ]-N-[(1S)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE FORMUL IMS C23 H25 Cl1 N2 O4 RESIDUE IMT 17 CONECT N 3 CA HN2 H CONECT CA 3 N NB1 CB CONECT NB1 2 CA CG1 CONECT CB 3 CA NG2 HB CONECT CG1 3 NB1 NG2 C CONECT NG2 3 CB CG1 CD CONECT CD 4 NG2 HD1 HD2 HD3 CONECT C 3 CG1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN2 1 N CONECT H 1 N CONECT HB 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET IMT 17 HETNAM IMT 4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID FORMUL IMT C5 H7 N3 O2 RESIDUE IMU 40 CONECT P 4 O1P O2P O3P O5' CONECT C2 3 N1 N2 N3 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C2 C6 HN1 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HO1P 1 O1P CONECT HO3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN4' 1 N4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET IMU 40 HETSYN IMU MODIFIED QUANOSINE-5-PHOSPHATE HETNAM IMU PHOSPHORIC ACID MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3H-P HETNAM 2 IMU YRROLO[3,2-D]PYRIMIDIN-7-YL)-3,4-DIHYDROXY-PYRROLIDIN-2 HETNAM 3 IMU -YLMETHYL] ESTER FORMUL IMU C11 H16 N5 O7 P1 RESIDUE IMY 71 CONECT C1 3 N2 N5 C34 CONECT N2 3 C1 C3 C2 CONECT C3 4 N2 C4 C13 H3 CONECT C4 4 C3 N5 C19 H4 CONECT N5 2 C1 C4 CONECT C13 3 C3 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 CL16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT CL16 1 C16 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 CL22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C4 C20 C24 CONECT CL22 1 C22 CONECT C28 3 C29 C27 H28 CONECT C29 3 C28 C34 O3 CONECT C34 3 C1 C29 C25 CONECT C25 3 C34 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C28 C26 O2 CONECT O3 2 C29 C31 CONECT C31 4 O3 C32 C33 H31 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 H331 H332 H333 CONECT O2 2 C27 C30 CONECT C30 4 O2 H30 H301 H302 CONECT C2 3 N2 O1 N1 CONECT O1 1 C2 CONECT N1 3 C2 C5 C8 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 N1 C7 H81 H82 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H30 1 C30 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET IMY 71 HETSYN IMY CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXY HETSYN 2 IMY PHENYL)-4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1-YL-METHA HETSYN 3 IMY NONE HETNAM IMY 1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPH HETNAM 2 IMY ENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE FORMUL IMY C30 H32 Cl2 N4 O3 RESIDUE IMZ 75 CONECT C4 4 C40 N3 C5 H4 CONECT C40 3 C4 C45 C41 CONECT C45 3 C40 C44 H45 CONECT C44 3 C45 C43 H44 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C44 C42 BR43 CONECT BR43 1 C43 CONECT N3 2 C4 C2 CONECT C2 3 N3 C20 N1 CONECT C20 3 C2 C26 C21 CONECT C26 3 C20 O26 C25 CONECT O26 2 C26 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C25 3 C26 C23 H25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C25 C22 O23 CONECT O23 2 C23 C24 CONECT C24 4 O23 H241 H242 H243 CONECT N1 3 C2 C10 C5 CONECT C10 3 N1 O10 N10 CONECT O10 1 C10 CONECT N10 3 C10 C15 C11 CONECT C15 4 N10 C14 H151 H152 CONECT C14 4 C15 N13 H141 H142 CONECT N13 3 C14 C13 C12 CONECT C13 4 N13 C16 H131 H132 CONECT C16 4 C13 O17 H161 H162 CONECT O17 2 C16 H17 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 N13 C11 H121 H122 CONECT C5 4 C4 N1 C50 H5 CONECT C50 3 C5 C51 C55 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C55 3 C50 C54 H55 CONECT C54 3 C55 C53 H54 CONECT C53 3 C52 C54 BR53 CONECT BR53 1 C53 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 O17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5 1 C5 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H55 1 C55 CONECT H54 1 C54 END HET IMZ 75 HETNAM IMZ CIS-[4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4-METHOXYPHENY HETNAM 2 IMZ L)-4,5-DIHYDROIMIDAZOL-1-YL]-[4-(2-HYDROXYETHYL)PIPERAZ HETNAM 3 IMZ IN-1-YL]METHANONE FORMUL IMZ C31 H34 Br2 N4 O4 RESIDUE IN 1 END HET IN 1 HETNAM IN INDIUM (III) ION FORMUL IN In1 3+ RESIDUE IN0 71 CONECT C1 3 C7 C2 C21 CONECT C7 4 C1 C17 O6 H7 CONECT C17 3 C7 C28 C15 CONECT C28 3 C17 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C16 H26 CONECT C16 3 C26 C29 C15 CONECT C29 3 C16 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C33 H31 CONECT C33 3 C31 C15 H33 CONECT C15 3 C17 C16 C33 CONECT O6 2 C7 C5 CONECT C5 4 O6 C14 C4 H5 CONECT C14 4 C5 C11 H141 H142 CONECT C11 3 C14 O58 N23 CONECT O58 1 C11 CONECT N23 3 C11 C38 H23 CONECT C38 4 N23 C61 C60 H38 CONECT C61 4 C38 C62 H611 H612 CONECT C62 3 C61 O64 O63 CONECT O64 2 C62 H64 CONECT O63 1 C62 CONECT C60 3 C38 O66 O65 CONECT O66 1 C60 CONECT O65 2 C60 H65 CONECT C4 3 C5 O13 N3 CONECT O13 1 C4 CONECT N3 3 C4 C2 C43 CONECT C2 3 C1 N3 C8 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C20 H9 CONECT C20 3 C9 CL36 C21 CONECT CL36 1 C20 CONECT C21 3 C1 C20 H21 CONECT C43 4 N3 C10 H431 H432 CONECT C10 4 C43 C32 C25 C24 CONECT C32 4 C10 H321 H322 H323 CONECT C25 4 C10 H251 H252 H253 CONECT C24 4 C10 H241 H242 H243 CONECT H7 1 C7 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H23 1 N23 CONECT H38 1 C38 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H64 1 O64 CONECT H65 1 O65 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H21 1 C21 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET IN0 71 HETSYN IN0 CP-320473 HETNAM IN0 N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHA HETNAM 2 IN0 LEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPI HETNAM 3 IN0 N-3-YL]-ACETYL}-ASPARTIC ACID FORMUL IN0 C30 H31 Cl1 N2 O7 RESIDUE IN1 47 CONECT C1 4 C2 O1B H11 H12 CONECT C2 4 C1 C6 H21 H22 CONECT C3 4 C6 O2 H31 H32 CONECT C7 4 C5 H71 H72 H73 CONECT C1B 4 C2B O5B O1B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O5B 2 C1B C5B CONECT O2B 2 C2B HO2 CONECT O3B 2 C3B HO3 CONECT O4B 2 C4B HO4 CONECT O6B 2 C6B HO6 CONECT O1B 2 C1 C1B CONECT C6 4 C2 C3 O1R O4S CONECT O1R 2 C6 HO1 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 O3 CONECT C5 4 C7 C4 H51 H52 CONECT O3 1 C4 CONECT O4S 2 C6 HOS4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2 1 O2B CONECT HO3 1 O3B CONECT HO4 1 O4B CONECT HO6 1 O6B CONECT HO1 1 O1R CONECT H51 1 C5 CONECT H52 1 C5 CONECT HOS4 1 O4S END HET IN1 47 HETNAM IN1 PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GLUCOPYRANOSYLOXY)-ME HETNAM 2 IN1 THYLPROPYL ESTER FORMUL IN1 C13 H24 O10 RESIDUE IN2 33 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 N7 C12 CONECT N7 3 N6 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 C11 CONECT C10 4 N9 H101 H102 H103 CONECT C11 4 N9 H111 H112 H113 CONECT C12 3 N6 O1 O2 CONECT O1 1 C12 CONECT O2 2 C12 HO2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO2 1 O2 END HET IN2 33 HETNAM IN2 N,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSINE FORMUL IN2 C8 H18 N4 O3 RESIDUE IN3 73 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C24 CONECT C10 3 C9 C14 H10 CONECT C11 3 C12 C17 C24 CONECT C12 3 C11 C14 H12 CONECT C14 3 C10 C12 H14 CONECT C17 3 C11 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 N20 HN9 CONECT N20 3 N19 C21 HN0 CONECT C24 3 C9 C11 H24 CONECT C21 3 N20 O22 NK' CONECT O22 1 C21 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' O8' H7'1 H7'2 CONECT O8' 2 C7' C9' CONECT C9' 3 O8' OA' NO' CONECT OA' 1 C9' CONECT CB' 4 CC' CH' NO' H11' CONECT CC' 4 CB' CE' H12A H12B CONECT CE' 4 CC' CF' CG' H14' CONECT CF' 4 CE' H15A H15B H15C CONECT CG' 4 CE' H16A H16B H16C CONECT CH' 3 CB' OI' NJ' CONECT OI' 1 CH' CONECT NJ' 3 CH' NK' HN1 CONECT NK' 3 C21 NJ' HN2 CONECT NO' 3 C9' CB' HN4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN9 1 N19 CONECT HN0 1 N20 CONECT H24 1 C24 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H11' 1 CB' CONECT H12A 1 CC' CONECT H12B 1 CC' CONECT H14' 1 CE' CONECT H15A 1 CF' CONECT H15B 1 CF' CONECT H15C 1 CF' CONECT H16A 1 CG' CONECT H16B 1 CG' CONECT H16C 1 CG' CONECT HN1 1 NJ' CONECT HN2 1 NK' CONECT HN4 1 NO' END HET IN3 73 HETNAM IN3 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZO HETNAM 2 IN3 YL)CARBOHYDRAZIDE FORMUL IN3 C29 H33 N5 O6 RESIDUE IN4 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C20 CONECT C10 4 C4 C9 C14 H10 CONECT C9 4 C10 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C7 C19 CONECT C20 3 C6 N3 N4 CONECT N3 2 C20 HN3 CONECT N4 3 C20 HN41 HN42 CONECT C7 3 C12 C13 H7 CONECT C13 3 C7 C15 H13 CONECT C15 3 C13 C16 C17 CONECT C16 3 C15 N2 N1 CONECT C17 3 C15 C19 H17 CONECT C19 3 C12 C17 H19 CONECT N2 2 C16 HN2 CONECT N1 3 C16 HN11 HN12 CONECT C14 4 C10 C22 H141 H142 CONECT C22 3 C14 O3 O4 CONECT O3 1 C22 CONECT O4 2 C22 C8 CONECT C8 4 O4 H81 H82 H83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN2 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET IN4 50 HETNAM IN4 +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO HETNAM 2 IN4 )PHENYL]BENZENE PENTANOATE FORMUL IN4 C20 H24 N4 O2 RESIDUE IN5 40 CONECT C1 3 N1 C5 H1 CONECT C2 3 C3 N1 C6 CONECT C3 3 C2 C4 O1 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT C7 4 C5 O2 H71 H72 CONECT C8 4 C4 N2 H81 H82 CONECT C9 4 C10 N2 P2 H9 CONECT C10 4 C9 H101 H102 H103 CONECT N1 2 C1 C2 CONECT C4 3 C3 C8 C5 CONECT C5 3 C1 C7 C4 CONECT O1 2 C3 HO1 CONECT C6 4 C2 H61 H62 H63 CONECT O2 2 C7 P1 CONECT N2 3 C8 C9 HN2 CONECT P1 4 O4 O5 O2 O3 CONECT O3 2 P1 HO3 CONECT P2 4 C9 O6 O7 O8 CONECT O6 1 P2 CONECT O7 2 P2 HO7 CONECT O8 2 P2 HO8 CONECT H1 1 C1 CONECT HO5 1 O5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO1 1 O1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET IN5 40 HETNAM IN5 {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-Y HETNAM 2 IN5 LMETHYL)-AMINO]-ETHYL}-PHOSPHONIC ACID FORMUL IN5 C10 H18 N2 O8 P2 RESIDUE IN6 82 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N24 CONECT O10 1 C9 CONECT C11 4 C12 C17 N24 H11 CONECT C12 4 C11 C14 H121 H122 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 3 C11 S18 N19 CONECT S18 2 C17 C42 CONECT N19 2 C17 C20 CONECT C20 3 N19 C42 C21 CONECT N24 3 C9 C11 HN4 CONECT C42 3 S18 C20 H42 CONECT C21 3 C20 O22 NK' CONECT O22 1 C21 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' O8' H7'1 H7'2 CONECT O8' 2 C7' C9' CONECT C9' 3 O8' OA' NO' CONECT OA' 1 C9' CONECT CB' 4 CC' CH' NO' H11' CONECT CC' 4 CB' CE' H12A H12B CONECT CE' 4 CC' CF' CG' H14' CONECT CF' 4 CE' H15A H15B H15C CONECT CG' 4 CE' H16A H16B H16C CONECT CH' 3 CB' OI' NJ' CONECT OI' 1 CH' CONECT NJ' 3 CH' NK' HN9 CONECT NK' 3 C21 NJ' HN0 CONECT NO' 3 C9' CB' HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN4 1 N24 CONECT H42 1 C42 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H11' 1 CB' CONECT H12A 1 CC' CONECT H12B 1 CC' CONECT H14' 1 CE' CONECT H15A 1 CF' CONECT H15B 1 CF' CONECT H15C 1 CF' CONECT H16A 1 CG' CONECT H16B 1 CG' CONECT H16C 1 CG' CONECT HN9 1 NJ' CONECT HN0 1 NK' CONECT HN2 1 NO' END HET IN6 82 HETNAM IN6 N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZO HETNAM 2 IN6 L-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZ HETNAM 3 IN6 IDE FORMUL IN6 C31 H39 N5 O6 S1 RESIDUE IN7 48 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 4 C11 C18 H71 H72 CONECT C6 3 C1 C5 H6 CONECT O2 1 S CONECT C4 3 C3 C5 S CONECT C5 3 C6 C4 H5 CONECT O3 2 C9 HO3 CONECT S 4 O2 C4 O1 N2 CONECT C11 4 C7 C13 C16 H11 CONECT C13 4 C11 C15 H131 H132 CONECT C15 4 C13 N1 H151 H152 CONECT N1 3 C1 C15 C18 CONECT C18 4 C7 N1 H181 H182 CONECT C10 3 C12 C19 H10 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C11 C14 C17 CONECT C17 3 C16 C19 H17 CONECT C19 3 C10 C17 H19 CONECT O1 1 S CONECT N2 3 S C8 HN2 CONECT C8 4 N2 C9 H81 H82 CONECT C9 3 O3 C8 O4 CONECT O4 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 END HET IN7 48 HETNAM IN7 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACET HETNAM 2 IN7 IC ACID FORMUL IN7 C19 H22 N2 O4 S1 RESIDUE IN8 46 CONECT C1 3 S1 N1 N3 CONECT C2 3 S1 N2 S2 CONECT C3 3 N3 O1 C4 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C12 3 O2 O3 N4 CONECT C13 4 O2 C17 H131 H132 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C14 C18 H19 CONECT S1 2 C1 C2 CONECT N1 2 C1 N2 CONECT N2 2 C2 N1 CONECT N3 3 C1 C3 HN3 CONECT S2 2 C2 HS2 CONECT O1 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N4 H5 CONECT C6 3 C7 C11 C5 CONECT O2 2 C12 C13 CONECT O3 1 C12 CONECT N4 3 C12 C5 HN4 CONECT C17 3 C13 C16 C18 CONECT C18 3 C19 C17 H18 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HN3 1 N3 CONECT HS2 1 S2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H18 1 C18 END HET IN8 46 HETSYN IN8 PNU-141803 HETNAM IN8 [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENY HETNAM 2 IN8 L-ETHYL]-CARBAMIC ACID BENZYL ESTER FORMUL IN8 C19 H18 N4 O3 S2 RESIDUE IN9 37 CONECT C1 3 S1 N1 N3 CONECT C2 3 S1 N2 S2 CONECT C3 3 N3 O1 N4 CONECT C7 4 C9 C5 H71 H72 CONECT C8 3 C9 C13 F8 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 F10 CONECT C11 3 C10 C12 F11 CONECT C12 3 C11 C13 F12 CONECT C13 3 C8 C12 F13 CONECT C14 4 N5 H141 H142 H143 CONECT S1 2 C1 C2 CONECT N1 2 C1 N2 CONECT N2 2 C2 N1 CONECT N3 3 C1 C3 HN3 CONECT S2 2 C2 HS2 CONECT O1 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 C7 N4 C6 H5 CONECT C6 3 C5 O2 N5 CONECT O2 1 C6 CONECT N5 3 C14 C6 HN5 CONECT F10 1 C10 CONECT F11 1 C11 CONECT F12 1 C12 CONECT F13 1 C13 CONECT F8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN3 1 N3 CONECT HS2 1 S2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HN5 1 N5 END HET IN9 37 HETSYN IN9 PNU-142372 HETNAM IN9 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHY HETNAM 2 IN9 L-3-PENTAFLUOROPHENYL-PROPIONAMIDE FORMUL IN9 C13 H10 F5 N5 O2 S2 RESIDUE INA 82 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N20 CONECT O10 1 C9 CONECT C11 4 C12 C16 N20 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 N19 HN8 CONECT N19 3 N18 C21 HN9 CONECT N20 3 C9 C11 HN0 CONECT C21 3 N19 O22 N41 CONECT O22 1 C21 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 4 C26 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 3 O30 O32 N42 CONECT O32 1 C31 CONECT C33 4 C34 C38 N42 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 C37 H35 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 3 C33 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 N41 HN4 CONECT N41 3 C21 N40 HN1 CONECT N42 3 C31 C33 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN8 1 N18 CONECT HN9 1 N19 CONECT HN0 1 N20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN4 1 N40 CONECT HN1 1 N41 CONECT HN2 1 N42 END HET INA 82 HETNAM INA 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE FORMUL INA C29 H40 N6 O7 RESIDUE INB 89 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' O3' H3'1 H3'2 CONECT O1' 2 C1' C1 CONECT O3' 2 C3' P CONECT N2' 3 C2' C' HN2' CONECT C' 3 N2' O' CM' CONECT O' 1 C' CONECT CM' 4 C' HM'1 HM'2 HM'3 CONECT P 4 O3' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P C1B CONECT C1B 4 O3P C2B H1A1 H1A2 CONECT C2B 4 C1B S H2'1 H2'2 CONECT S 2 C2B CMB CONECT CMB 4 S HMA1 HMA2 HMA3 CONECT C1 4 O1' C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN2' 1 N2' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT HOP2 1 O2P CONECT H1A1 1 C1B CONECT H1A2 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT HMA1 1 CMB CONECT HMA2 1 CMB CONECT HMA3 1 CMB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET INB 89 HETNAM INB 1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-PHOSPHOET HETNAM 2 INB HYLMETHYL SULFIDE FORMUL INB C26 H54 N1 O6 P1 S1 RESIDUE INC 31 CONECT CA1 4 C1 HA11 HA12 HA13 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 OH2 CA2 CONECT OH2 2 N2 HO2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT C2 3 CA2 O2 O3 CONECT O2 1 C2 CONECT O3 2 C2 C3 CONECT C3 4 O3 H31 H32 H33 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HO2 1 OH2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET INC 31 HETNAM INC 2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL HETNAM 2 INC ESTER FORMUL INC C9 H17 N1 O4 RESIDUE IND 16 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET IND 16 HETNAM IND INDOLE FORMUL IND C8 H7 N1 RESIDUE INE 17 CONECT N1 3 N2 C8 H11 CONECT N2 2 N1 C3 CONECT C3 3 N2 C9 BR CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 N10 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT N10 3 C7 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT BR 1 C3 CONECT H11 1 N1 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 END HET INE 17 HETNAM INE 3-BROMO-7-NITROINDAZOLE FORMUL INE C7 H4 Br1 N3 O2 RESIDUE INF 28 CONECT N 3 CA C1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT C1 3 N N2 O1 CONECT N2 3 C1 O2 H2N CONECT O1 1 C1 CONECT O2 2 N2 H2O CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT CONECT H2N 1 N2 CONECT H2O 1 O2 END HET INF 28 HETNAM INF D-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE FORMUL INF C10 H12 N2 O4 RESIDUE ING 27 CONECT N 3 CA C1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT CB 4 CA CG HB1 HB2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT C1 3 N N1 O1 CONECT N1 3 C1 HN11 HN12 CONECT O1 1 C1 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT CONECT HN11 1 N1 CONECT HN12 1 N1 END HET ING 27 HETNAM ING D-[(AMINO)CARBONYL]PHENYLALANINE FORMUL ING C10 H12 N2 O3 RESIDUE INH 70 CONECT C1 4 C2 H36 H37 H38 CONECT C2 4 C1 C3 N6 H39 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT N6 3 C2 C7 H40 CONECT C7 4 N6 C8 C16 H41 CONECT C8 4 C7 C9 H42 H43 CONECT C9 4 C8 C10 H44 H45 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H46 CONECT C12 3 C11 C13 H47 CONECT C13 3 C12 C14 H48 CONECT C14 3 C13 C15 H49 CONECT C15 3 C10 C14 H50 CONECT C16 3 C7 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H51 CONECT C19 4 N18 C20 C27 H52 CONECT C20 4 C19 C21 H53 H54 CONECT C21 4 C20 C22 H55 H56 CONECT C22 4 C21 N23 H57 H58 CONECT N23 3 C22 C24 H59 CONECT C24 3 N23 N25 N26 CONECT N25 3 C24 H60 H61 CONECT N26 3 C24 H62 H63 CONECT C27 3 C19 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H64 CONECT C30 3 N29 C31 C35 CONECT C31 3 C30 C32 H65 CONECT C32 3 C31 C33 H66 CONECT C33 3 C32 C34 H67 CONECT C34 3 C33 C35 H68 CONECT C35 3 C30 C34 H69 CONECT H36 1 C1 CONECT H37 1 C1 CONECT H38 1 C1 CONECT H39 1 C2 CONECT HO5 1 O5 CONECT H40 1 N6 CONECT H41 1 C7 CONECT H42 1 C8 CONECT H43 1 C8 CONECT H44 1 C9 CONECT H45 1 C9 CONECT H46 1 C11 CONECT H47 1 C12 CONECT H48 1 C13 CONECT H49 1 C14 CONECT H50 1 C15 CONECT H51 1 N18 CONECT H52 1 C19 CONECT H53 1 C20 CONECT H54 1 C20 CONECT H55 1 C21 CONECT H56 1 C21 CONECT H57 1 C22 CONECT H58 1 C22 CONECT H59 1 N23 CONECT H60 1 N25 CONECT H61 1 N25 CONECT H62 1 N26 CONECT H63 1 N26 CONECT H64 1 N29 CONECT H65 1 C31 CONECT H66 1 C32 CONECT H67 1 C33 CONECT H68 1 C34 CONECT H69 1 C35 END HET INH 70 HETNAM INH N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-A HETNAM 2 INH RGININE-N-PHENYLAMIDE FORMUL INH C25 H35 N6 O4 1+ RESIDUE INI 35 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO2 CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 HO3 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT H11 1 C11 CONECT HO2 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO3 1 O12 END HET INI 35 HETNAM INI 5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE FORMUL INI C9 H14 N4 O8 RESIDUE INJ 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 2 C2 HO2 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 C13 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O9 C10 H91 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H101 CONECT O10 2 C10 HO1O CONECT C11 4 C10 O11 C12 H111 CONECT O11 2 C11 HO11 CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 HO12 CONECT C13 4 C5 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 P H171 H172 CONECT P 4 C17 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT HO9 1 O9 CONECT H101 1 C10 CONECT HO1O 1 O10 CONECT H111 1 C11 CONECT HO11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET INJ 53 HETNAM INJ 5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYRIMIDIN-5-YL)-1-PENT HETNAM 2 INJ YL-PHOSPHONIC ACID FORMUL INJ C14 H26 N3 O9 P1 RESIDUE INK 32 CONECT P 4 CL C1 O1 O2 CONECT CL 1 P CONECT C1 4 P HC11 HC12 HC13 CONECT O1 1 P CONECT O2 2 P C2 CONECT C2 4 O2 C3 C5 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C5 4 C2 O3 HC51 HC52 CONECT O3 2 C5 C10 CONECT C6 3 C7 C11 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 O3 C9 C11 CONECT C11 3 C6 C10 H11 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H11 1 C11 END HET INK 32 HETNAM INK (RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACI HETNAM 2 INK D CHLORIDE FORMUL INK C11 H16 Cl1 O3 P1 RESIDUE INL 51 CONECT S1 4 O2 O3 N4 C5 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 HN41 HN42 CONECT C5 3 S1 C6 S9 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 S9 S13 CONECT S9 2 C5 C8 CONECT C10 3 C7 C11 H101 CONECT C11 3 C10 N12 C16 CONECT N12 3 C11 S13 C24 CONECT S13 4 C8 N12 O14 O15 CONECT O14 1 S13 CONECT O15 1 S13 CONECT C16 4 C11 N22 H161 H162 CONECT C17 4 C18 N22 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C16 C17 C21 CONECT C23 3 C24 C28 H231 CONECT C24 3 N12 C23 C25 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C23 C27 O29 CONECT O29 2 C28 C30 CONECT C30 4 O29 H301 H302 H303 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H61 1 C6 CONECT H101 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET INL 51 HETSYN INL AL-6629, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, HETSYN 2 INL 2-(3-METHOXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE] HETNAM INL 6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THI HETNAM 2 INL ENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE FORMUL INL C18 H21 N3 O6 S3 RESIDUE INM 36 CONECT N01 3 C02 S03 C08 CONECT C02 3 N01 C06 HC21 CONECT S03 4 N01 O04 O05 C15 CONECT O04 1 S03 CONECT O05 1 S03 CONECT C06 3 C02 N07 C14 CONECT N07 3 C06 H71 H72 CONECT C08 4 N01 C09 H81 H82 CONECT C09 4 C08 C10 H91 H92 CONECT C10 4 C09 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C13 3 C14 C17 H131 CONECT C14 3 C06 C13 C15 CONECT C15 3 S03 C14 S16 CONECT S16 2 C15 C17 CONECT C17 3 C13 S16 S18 CONECT S18 4 C17 N19 O20 O21 CONECT N19 3 S18 H191 H192 CONECT O20 1 S18 CONECT O21 1 S18 CONECT HC21 1 C02 CONECT H71 1 N07 CONECT H72 1 N07 CONECT H81 1 C08 CONECT H82 1 C08 CONECT H91 1 C09 CONECT H92 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H191 1 N19 CONECT H192 1 N19 END HET INM 36 HETSYN INM AL-8520, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, HETSYN 2 INM 4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-, 1,1-DIOXIDE,( HETSYN 3 INM R)] HETNAM INM 4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]TH HETNAM 2 INM IAZINE 1,1-DIOXIDE]-SULFONAMIDE FORMUL INM C10 H15 N3 O5 S3 RESIDUE INN 66 CONECT N1 3 C4 C5 HN1 CONECT C2 4 C1 H21 H22 H23 CONECT O2 1 C10 CONECT N3 3 C13 C14 HN3 CONECT C4 3 N1 CA O1 CONECT O4 2 N HO4 CONECT C5 4 N1 C6 C10 H5 CONECT C6 4 C5 C8 C9 C7 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT C10 3 O2 C5 N2 CONECT C11 4 C12 N2 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT N 3 O4 C HN CONECT C 3 N O C0 CONECT O 1 C CONECT C0 4 C CA H01 H02 CONECT CA 4 C4 C0 CB HA CONECT CB 4 CA C1 HB1 HB2 CONECT C1 4 C2 CB C3 H1 CONECT C3 4 C1 H31 H32 H33 CONECT O1 1 C4 CONECT C7 4 C6 H71 H72 H73 CONECT N2 3 C10 C11 HN2 CONECT C13 3 N3 C11 O3 CONECT O3 1 C13 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 HN41 HN42 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HN3 1 N3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN 1 N CONECT H01 1 C0 CONECT H02 1 C0 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN2 1 N2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET INN 66 HETNAM INN 3,N(D,L-[2-(HYDROXYAMINO-CARBONYL)METHYL]-4-METHYL PENT HETNAM 2 INN ANOYL)L-3-(TERT-BUTYL)GLYCYL-L-ALANINE FORMUL INN C19 H37 N5 O5 RESIDUE INO 16 CONECT N1 3 C2 C6 O4 CONECT C2 3 N1 C3 O3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C4 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT O3 2 C2 HO3 CONECT O4 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET INO 16 HETNAM INO 2-HYDROXYISONICOTINIC ACID N-OXIDE FORMUL INO C6 H5 N1 O4 RESIDUE INP 85 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN1 CONECT C12 4 N11 C13 C19 H12 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C16 CONECT C15 4 N14 C18 H151 H152 CONECT C16 4 N14 C17 H161 H162 CONECT C17 3 C16 C18 O42 CONECT C18 4 C15 C17 N23 H18 CONECT C19 4 C12 C20 H191 H192 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT N23 3 C18 C24 HN2 CONECT C24 3 N23 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 N31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT N31 3 C26 C32 HN3 CONECT C32 3 N31 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 N39 H38 CONECT N39 2 C38 C40 CONECT C40 3 N39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT O42 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN2 1 N23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN3 1 N31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 END HET INP 85 HETSYN INP PYRROLIDINONE HETNAM INP 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[( HETNAM 2 INP 2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPE HETNAM 3 INP NT/NYL]-3-PYRROLIDINONE/N FORMUL INP C31 H43 N5 O6 RESIDUE INQ 48 CONECT S01 4 O02 N03 C04 O29 CONECT O02 1 S01 CONECT N03 3 S01 H031 H032 CONECT C04 3 S01 C05 S08 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 C09 CONECT C07 3 C06 S08 S12 CONECT S08 2 C04 C07 CONECT C09 3 C06 C10 H091 CONECT C10 3 C09 N11 C15 CONECT N11 3 C10 S12 C23 CONECT S12 4 C07 N11 O13 O14 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 4 C10 N21 H151 H152 CONECT C16 4 C17 N21 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C15 C16 C20 CONECT C22 3 C23 C27 H221 CONECT C23 3 N11 C22 C24 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C22 C26 O28 CONECT O28 2 C27 H281 CONECT O29 1 S01 CONECT H031 1 N03 CONECT H032 1 N03 CONECT H051 1 C05 CONECT H091 1 C09 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 O28 END HET INQ 48 HETSYN INQ AL-6619, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, HETSYN 2 INQ 2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE] HETNAM INQ 6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THI HETNAM 2 INQ ENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE FORMUL INQ C17 H19 N3 O6 S3 RESIDUE INR 34 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 C8 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C1 C9 H7 CONECT C3 3 C2 C4 HC3 CONECT C8 3 C2 O10 C9 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C6 C4 HC5 CONECT O10 1 C8 CONECT C9 3 N7 C8 C11 CONECT C11 3 C9 C12 C15 CONECT C12 3 C11 O13 N14 CONECT C15 3 C11 C16 C20 CONECT O13 1 C12 CONECT N14 3 C12 C16 H14 CONECT C16 3 C15 N14 C17 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 S21 CONECT C18 3 C19 C17 H18 CONECT S21 4 C19 O24 O23 O22 CONECT C17 3 C16 C18 H17 CONECT O24 2 S21 H24 CONECT O23 1 S21 CONECT O22 1 S21 CONECT HC6 1 C6 CONECT H7 1 N7 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H14 1 N14 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H24 1 O24 END HET INR 34 HETSYN INR INDIRUBIN-5-SULPHONATE HETNAM INR 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFON HETNAM 2 INR IC ACID FORMUL INR C16 H10 N2 O5 S1 RESIDUE INS 24 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET INS 24 HETSYN INS MYO-INOSITOL HETNAM INS 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE FORMUL INS C6 H12 O6 RESIDUE INT 66 CONECT C1 4 C2 C3 N1 H1 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT C3 4 C1 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N1 3 C1 C11 HN1 CONECT C10 4 C11 C12 N2 H10 CONECT C11 3 N1 C10 O2 CONECT O2 1 C11 CONECT C12 4 C10 CG1 CG2 H12 CONECT CG1 4 C12 HG11 HG12 HG13 CONECT CG2 4 C12 HG21 HG22 HG23 CONECT N2 3 C10 C19 HN2 CONECT C19 3 N2 O4 C18 CONECT O4 1 C19 CONECT C18 4 C19 C20 N4 H18 CONECT C20 4 C18 H201 H202 H203 CONECT N4 3 C18 C31 HN4 CONECT C31 3 N4 O8 O9 CONECT O8 1 C31 CONECT O9 2 C31 CA CONECT CA 4 O9 C HA1 HA2 CONECT C 3 CA C13 C17 CONECT C13 3 C C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C C16 H17 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN4 1 N4 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET INT 66 HETSYN INT TL-3-093 HETNAM INT [[PHENYLMETHYLOXY-CARBONYL]-ALANINYL]-VALINYL-[PHENYL-1 HETNAM 2 INT -HYDROXYPROP-2-YL]-AMINE FORMUL INT C25 H33 N3 O5 RESIDUE INU 63 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD1 CONECT CA5 3 CA4 CA6 CD6 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 N CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 CG4 HG2 CONECT CG3 4 CG2 CG4 HG31 HG32 CONECT CG4 4 CG2 CG3 HG41 HG42 CONECT CD1 4 CA4 CD2 HD11 HD12 CONECT CD2 4 CD1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 CD4 CD6 HD51 HD52 CONECT CD6 4 CA5 CD5 HD61 HD62 CONECT N 3 CB5 S HN CONECT S 4 N O1 O2 CE1 CONECT O1 1 S CONECT O2 1 S CONECT CE1 3 S CE2 CE6 CONECT CE2 3 CE1 CE3 HE2 CONECT CE3 3 CE2 CE4 HE3 CONECT CE4 3 CE3 CE5 HE4 CONECT CE5 3 CE4 CE6 HE5 CONECT CE6 3 CE1 CE5 HE6 CONECT HO6 1 OA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HN 1 N CONECT HE2 1 CE2 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HE5 1 CE5 CONECT HE6 1 CE6 END HET INU 63 HETNAM INU N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOO HETNAM 2 INU CTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE FORMUL INU C27 H29 N1 O5 S1 RESIDUE INV 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT F21 1 C18 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 END HET INV 34 HETNAM INV 4-(AMINOSULFONYL)-N-[(4-FLUOROPHENYL)METHYL]-BENZAMIDE FORMUL INV C14 H13 F1 N2 O3 S1 RESIDUE INW 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F22 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT F21 1 C18 CONECT F22 1 C16 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 END HET INW 34 HETNAM INW 4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]-BENZAM HETNAM 2 INW IDE FORMUL INW C14 H12 F2 N2 O3 S1 RESIDUE INX 80 CONECT C1 3 C2 C6 O9 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 C27 CONECT C7 4 C4 C8 HC71 HC72 CONECT C8 4 C7 N10 C11 HC8 CONECT O9 2 C1 C23 CONECT N10 3 C8 C12 HN10 CONECT C11 3 C8 N13 O14 CONECT C12 3 N10 O20 C21 CONECT N13 3 C11 C15 HN13 CONECT O14 1 C11 CONECT C15 4 N13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O20 1 C12 CONECT C21 4 C12 N22 C30 HC21 CONECT N22 3 C21 C37 HN22 CONECT C23 4 O9 C24 H231 H232 CONECT C24 3 C23 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 HO26 CONECT C27 3 C6 O28 O29 CONECT O28 2 C27 HO28 CONECT O29 1 C27 CONECT C30 4 C21 C31 H301 H302 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 HC32 CONECT C33 3 C32 C34 HC33 CONECT C34 3 C33 C35 HC34 CONECT C35 3 C34 C36 HC35 CONECT C36 3 C31 C35 HC36 CONECT C37 3 N22 C38 O43 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 3 C39 O41 O42 CONECT O41 2 C40 HO41 CONECT O42 1 C40 CONECT O43 1 C37 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HN10 1 N10 CONECT HN13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC21 1 C21 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO26 1 O26 CONECT HO28 1 O28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT HC35 1 C35 CONECT HC36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HO41 1 O41 END HET INX 80 HETNAM INX 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPAN HETNAM 2 INX OYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMI HETNAM 3 INX NO)PROPYL]BENZOIC ACID FORMUL INX C30 H37 N3 O10 RESIDUE INY 38 CONECT CL1 1 C1 CONECT C1 3 CL1 C2A C2B CONECT C2A 3 C1 C3A H2A CONECT C3A 3 C2A C4 H3A CONECT C4 3 C3A C3B C5 CONECT C3B 3 C4 C2B H3B CONECT C2B 3 C1 C3B H2B CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 H61 H62 H63 CONECT N1 3 C5 C7 H99 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 4 C7 C9A C9B C17 CONECT C9A 4 C8 CL15 CL16 C9B CONECT CL15 1 C9A CONECT CL16 1 C9A CONECT C9B 4 C8 C9A C12 H9B CONECT C 4 C17 H1 H2 H3 CONECT C17 4 C8 C H171 H172 CONECT C12 4 C9B H121 H122 H123 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H99 1 N1 CONECT H9B 1 C9B CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H171 1 C17 CONECT H172 1 C17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET INY 38 HETNAM INY CARPROPAMIDE FORMUL INY C15 H18 Cl3 N1 O1 RESIDUE INZ 72 CONECT C1 3 O2 O3 C10 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 3 C5 C9 O13 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C4 C8 HC9 CONECT C10 4 C1 O13 C14 HC10 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 N17 C18 HC12 CONECT O13 2 C4 C10 CONECT C14 3 C10 O15 O16 CONECT O15 2 C14 HO15 CONECT O16 1 C14 CONECT N17 3 C12 C19 HN17 CONECT C18 3 C12 N20 O21 CONECT C19 3 N17 O27 N28 CONECT N20 3 C18 C22 HN20 CONECT O21 1 C18 CONECT C22 4 N20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT O27 1 C19 CONECT N28 3 C19 C29 HN28 CONECT C29 4 N28 C30 C31 HC29 CONECT C30 4 C29 C34 H301 H302 CONECT C31 3 C29 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 HO33 CONECT C34 3 C30 C35 C39 CONECT C35 3 C34 C36 HC35 CONECT C36 3 C35 C37 HC36 CONECT C37 3 C36 C38 HC37 CONECT C38 3 C37 C39 HC38 CONECT C39 3 C34 C38 HC39 CONECT HO2 1 O2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC12 1 C12 CONECT HO15 1 O15 CONECT HN17 1 N17 CONECT HN20 1 N20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN28 1 N28 CONECT HC29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HO33 1 O33 CONECT HC35 1 C35 CONECT HC36 1 C36 CONECT HC37 1 C37 CONECT HC38 1 C38 CONECT HC39 1 C39 END HET INZ 72 HETNAM INZ 2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CAR HETNAM 2 INZ BONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONI HETNAM 3 INZ C ACID FORMUL INZ C27 H33 N3 O9 RESIDUE IOA 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 F22 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT F22 1 C17 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 END HET IOA 34 HETNAM IOA 4-(AMINOSULFONYL)-N-[(2,5-DIFLUOROPHENYL)METHYL]-BENZAM HETNAM 2 IOA IDE FORMUL IOA C14 H12 F2 N2 O3 S1 RESIDUE IOB 16 CONECT CG 3 CD2 CD1 CB CONECT CD2 3 CG CE2 HD2 CONECT CD1 3 CG CE1 HD1 CONECT CE2 3 CD2 CZ HE2 CONECT CE1 3 CD1 CZ I CONECT CZ 3 CE2 CE1 HZ CONECT I 1 CE1 CONECT O 2 CB H CONECT CB 4 CG O HB2 HB1 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H 1 O CONECT HB2 1 CB CONECT HB1 1 CB END HET IOB 16 HETNAM IOB 3-IODO-BENZYL ALCOHOL FORMUL IOB C7 H7 I1 O1 RESIDUE IOC 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F22 CONECT C17 3 C16 C18 F23 CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT F21 1 C18 CONECT F22 1 C16 CONECT F23 1 C17 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H191 1 C19 CONECT H201 1 C20 END HET IOC 34 HETNAM IOC 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BEN HETNAM 2 IOC ZAMIDE FORMUL IOC C14 H11 F3 N2 O3 S1 RESIDUE IOD 1 END HET IOD 1 HETNAM IOD IODIDE ION FORMUL IOD I1 1- RESIDUE IOE 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F23 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 F22 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT F22 1 C18 CONECT F23 1 C16 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H171 1 C17 CONECT H191 1 C19 END HET IOE 34 HETNAM IOE 4-(AMINOSULFONYL)-N-[(2,4,6-TRIFLUOROPHENYL)METHYL]-BEN HETNAM 2 IOE ZAMIDE FORMUL IOE C14 H11 F3 N2 O3 S1 RESIDUE IOF 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 F21 CONECT C18 3 C17 C19 F22 CONECT C19 3 C18 C20 F23 CONECT C20 3 C15 C19 H201 CONECT F21 1 C17 CONECT F22 1 C18 CONECT F23 1 C19 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H161 1 C16 CONECT H201 1 C20 END HET IOF 34 HETNAM IOF 4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]-BEN HETNAM 2 IOF ZAMIDE FORMUL IOF C14 H11 F3 N2 O3 S1 RESIDUE IOG 78 CONECT C1 3 C2 C7 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C6 CONECT O5 2 C4 HO5 CONECT C6 3 C4 C7 H6 CONECT C7 3 C1 C6 H7 CONECT C8 4 C1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 N12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT N12 3 C10 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 3 C15 C17 C24 CONECT C17 3 C16 N18 C25 CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O31 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C19 C23 CONECT C25 3 C17 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C21 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 C35 C39 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 N34 C38 H391 H392 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 END HET IOG 78 HETNAM IOG N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-[2-PHENYL HETNAM 2 IOG -6-(2-PIPERIDIN-1-YLETHOXY)-1H-INDOL-3-YL]ACETAMIDE FORMUL IOG C33 H39 N3 O3 RESIDUE IOH 12 CONECT CA 4 CB1 CB2 O HA CONECT CB1 4 CA HB11 HB12 HB13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT O 2 CA H CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT H 1 O END HET IOH 12 HETNAM IOH 2-PROPANOL, ISOPROPANOL FORMUL IOH C3 H8 O1 RESIDUE IOK 56 CONECT C1 3 C2 C7 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C6 CONECT O5 2 C4 HO5 CONECT C6 3 C4 C7 H6 CONECT C7 3 C1 C6 H7 CONECT C8 4 C1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 N12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT N12 3 C10 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 3 C15 C17 C24 CONECT C17 3 C16 N18 C25 CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C19 C23 CONECT C25 3 C17 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET IOK 56 HETNAM IOK N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL HETNAM 2 IOK -1H-INDOL-3-YL)ACETAMIDE FORMUL IOK C26 H26 N2 O2 RESIDUE IOL 13 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 I1 CONECT I1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET IOL 13 HETNAM IOL 4-IODOPHENOL FORMUL IOL C6 H5 I1 O1 RESIDUE IOM 20 CONECT NA 3 CA HNA1 HNA2 CONECT CA 4 NA NB NC HCA CONECT NB 3 CA HNB1 HNB2 CONECT NC 3 CA CB CC CONECT CB 4 NC HCB1 HCB2 HCB3 CONECT CC 4 NC CD HCC1 HCC2 CONECT CD 3 CC O1 O2 CONECT O1 1 CD CONECT O2 2 CD HO2 CONECT HNA1 1 NA CONECT HNA2 1 NA CONECT HCA 1 CA CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCB3 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HO2 1 O2 END HET IOM 20 HETNAM IOM (DIAMINOMETHYL-METHYL-AMINO)-ACETIC ACID FORMUL IOM C4 H11 N3 O2 RESIDUE ION 39 CONECT C1 4 C2 C12 H11 H12 CONECT C2 4 C1 C3 C8 C9 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C2 C7 C10 CONECT C9 4 C2 H91 H92 H93 CONECT C10 3 C8 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 C13 H121 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 H151 H152 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET ION 39 HETSYN ION 6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO- HETSYN 2 ION NAPHTHALENE HETNAM ION ARISTOLOCHENE FORMUL ION C15 H24 RESIDUE IOP 25 CONECT C1' 3 O1 O2 C2' CONECT O1 1 C1' CONECT O2 2 C1' HO2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C3 H3'1 H3'2 CONECT N1 3 C2 C7A HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C3' C2 C3A CONECT C3A 3 C3 C4 C7A CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 N1 C3A C7 CONECT HO2 1 O2 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET IOP 25 HETNAM IOP INDOLYLPROPIONIC ACID FORMUL IOP C11 H11 N1 O2 RESIDUE IOS 21 CONECT O1 2 C2 S CONECT N1 3 C1 C8 H1 CONECT C1 3 N1 C2 HA CONECT C2 3 O1 C1 C3 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C3 C7 CONECT S 4 O1 O2 O3 O4 CONECT O2 1 S CONECT O3 1 S CONECT O4 2 S HB CONECT H1 1 N1 CONECT HA 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HB 1 O4 END HET IOS 21 HETNAM IOS 3-SULFOOXY-1H-INDOLE FORMUL IOS C8 H7 N1 O4 S1 RESIDUE IOT 66 CONECT PA 4 O1A O2A O5' OX2 CONECT O1A 1 PA CONECT O2A 2 PA HO2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CX 4 CW NX HCX1 HCX2 CONECT CW 3 CX OX1 OX2 CONECT OX1 1 CW CONECT OX2 2 PA CW CONECT NX 3 CX CA HNX CONECT CA 4 NX CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O OX3 CONECT O 1 C CONECT OX3 2 C HX3 CONECT HO2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HCX1 1 CX CONECT HCX2 1 CX CONECT HNX 1 NX CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HX3 1 OX3 END HET IOT 66 HETNAM IOT ARGININE-N-METHYLCARBONYL PHOSPHORIC ACID 5'-ADENOSINE HETNAM 2 IOT ESTER FORMUL IOT C18 H28 N9 O10 P1 RESIDUE IOY 23 CONECT CG 3 CD1 CD2 CB CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 I1 CE2 CONECT I1 1 CZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT CB 4 CG CA HB3 HB2 CONECT N 3 CA H H2 CONECT C 3 OXT O CA CONECT OXT 2 C HO CONECT O 1 C CONECT CA 4 CB N C HA CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB3 1 CB CONECT HB2 1 CB CONECT H 1 N CONECT H2 1 N CONECT HO 1 OXT CONECT HA 1 CA END HET IOY 23 HETSYN IOY 4-IODOPHENYLALANINE HETNAM IOY P-IODO-D-PHENYLALANINE FORMUL IOY C9 H10 I1 N1 O2 RESIDUE IP1 45 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C7 H42A H41 CONECT C7 4 C4 C10 H72 H71 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H142 H141 CONECT O15 1 C10 CONECT C16 4 C12 S17 N29 H16 CONECT S17 2 C16 C32 CONECT O18 1 C13 CONECT O19 2 C1 H19 CONECT O20 1 C1 CONECT N29 3 C13 C16 C30 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 S17 C30 C33 C37 CONECT C33 4 C32 H333 H332 H331 CONECT C37 4 C32 H373 H372 H371 CONECT O42 2 C31 H42 CONECT O43 1 C31 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42A 1 C4 CONECT H41 1 C4 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H142 1 N14 CONECT H141 1 N14 CONECT H16 1 C16 CONECT H19 1 O19 CONECT H30 1 C30 CONECT H333 1 C33 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H373 1 C37 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H42 1 O42 END HET IP1 45 HETNAM IP1 ISOPENICILLIN N FORMUL IP1 C14 H21 N3 O6 S1 RESIDUE IP2 34 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO52 1 O52 CONECT HO53 1 O53 END HET IP2 34 HETNAM IP2 D-MYO-INOSITOL-4,5-BISPHOSPHATE FORMUL IP2 C6 H14 O12 P2 RESIDUE IP3 18 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT O1 2 C1 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HO1 1 O1 END HET IP3 18 HETNAM IP3 1-HYDROXY-3-METHYLBUTANE FORMUL IP3 C5 H12 O1 RESIDUE IP4 22 CONECT N1 3 C2 C5 CM1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 N1 C4 CM2 CM3 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 C5 HM21 HM22 HM23 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET IP4 22 HETNAM IP4 1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE FORMUL IP4 C7 H13 N1 O1 RESIDUE IP5 49 CONECT O16 2 C6 HO16 CONECT C6 4 O16 C1 C5 H6 CONECT C1 4 C6 O11 C2 H1 CONECT O11 2 C1 P1 CONECT P1 4 O11 O41 O31 O21 CONECT O41 2 P1 HO41 CONECT O31 2 P1 HO31 CONECT O21 1 P1 CONECT C5 4 C6 O15 C4 H5 CONECT O15 2 C5 P5 CONECT P5 4 O15 O45 O35 O25 CONECT O45 2 P5 HO45 CONECT O35 2 P5 HO35 CONECT O25 1 P5 CONECT C4 4 C5 O14 C3 H4 CONECT O14 2 C4 P4 CONECT P4 4 O14 O44 O34 O24 CONECT O44 2 P4 HO44 CONECT O34 2 P4 HO34 CONECT O24 1 P4 CONECT C3 4 C4 O13 C2 H3 CONECT O13 2 C3 P3 CONECT P3 4 O13 O43 O33 O23 CONECT O43 2 P3 HO43 CONECT O33 1 P3 CONECT O23 2 P3 HO23 CONECT C2 4 C1 C3 O12 H2 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 2 P2 HO22 CONECT O32 1 P2 CONECT O42 2 P2 HO42 CONECT HO16 1 O16 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HO41 1 O41 CONECT HO31 1 O31 CONECT H5 1 C5 CONECT HO45 1 O45 CONECT HO35 1 O35 CONECT H4 1 C4 CONECT HO44 1 O44 CONECT HO34 1 O34 CONECT H3 1 C3 CONECT HO43 1 O43 CONECT HO23 1 O23 CONECT H2 1 C2 CONECT HO22 1 O22 CONECT HO42 1 O42 END HET IP5 49 HETSYN IP5 D-MYO-INS(1,2,3,4,5)P5 HETNAM IP5 (1R,2S,3R,4S,5S,6R)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENT HETNAM 2 IP5 AYL PENTAKIS[DIHYDROGEN (PHOSPHATE)] FORMUL IP5 C6 H17 O21 P5 RESIDUE IP6 42 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 C17 C24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT N22 3 C21 C23 HN22 CONECT C23 3 C19 N22 C24 CONECT C24 3 C16 C23 H24 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT H24 1 C24 END HET IP6 42 HETNAM IP6 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE FORMUL IP6 C20 H18 N4 RESIDUE IP7 55 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C24 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 O16 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 3 C17 C19 N23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C24 3 C12 C25 C32 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C31 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 3 C29 C31 HN30 CONECT C31 3 C27 N30 C32 CONECT C32 3 C24 C31 H32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN30 1 N30 CONECT H32 1 C32 END HET IP7 55 HETNAM IP7 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]P HETNAM 2 IP7 YRIDINE-2,3-DIAMINE FORMUL IP7 C26 H23 N5 O1 RESIDUE IPA 12 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 END HET IPA 12 HETSYN IPA 2-PROPANOL HETNAM IPA ISOPROPYL ALCOHOL FORMUL IPA C3 H8 O1 RESIDUE IPB 25 CONECT C4 3 C5 C3 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 O CONECT C8 4 C4 C9 C10 H8 CONECT C7 4 C1 H73 H72 H71 CONECT O 2 C3 H CONECT C9 4 C8 H93 H92 H91 CONECT C10 4 C8 H103 H102 H101 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H73 1 C7 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H 1 O CONECT H93 1 C9 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H103 1 C10 CONECT H102 1 C10 CONECT H101 1 C10 END HET IPB 25 HETNAM IPB 5-METHYL-2-(1-METHYLETHYL)PHENOL FORMUL IPB C10 H14 O1 RESIDUE IPC 48 CONECT N1 3 C2 C5 C14 CONECT C2 4 N1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT C5 3 N1 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C10 H131 H132 H133 CONECT C14 3 N1 C15 C18 CONECT C15 3 C14 S16 C19 CONECT S16 2 C15 C17 CONECT C17 3 S16 C18 C22 CONECT C18 3 C14 C17 H18 CONECT C19 3 C15 O20 O21 CONECT O20 2 C19 H20 CONECT O21 1 C19 CONECT C22 3 C17 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H18 1 C18 CONECT H20 1 O20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET IPC 48 HETNAM IPC 3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2 HETNAM 2 IPC -CARBOXYLIC ACID FORMUL IPC C22 H21 N1 O3 S1 RESIDUE IPD 27 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT P1 4 O1 O7 O8 O9 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT O7 1 P1 CONECT O8 1 P1 CONECT O9 1 P1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET IPD 27 HETNAM IPD D-MYO-INOSITOL-1-PHOSPHATE FORMUL IPD C6 H11 O9 P1 2- RESIDUE IPE 26 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 PA CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 H41 H42 CONECT C5 4 C3 H51 H52 H53 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H2A 1 O2A CONECT H1B 1 O1B CONECT H3B 1 O3B END HET IPE 26 HETSYN IPE ISOPENTENYL PYROPHOSPHATE HETNAM IPE 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE FORMUL IPE C5 H12 O7 P2 RESIDUE IPF 130 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 4 C1 H21 H22A H23A CONECT N1 3 C1 C3 HN1 CONECT C3 4 N1 C4 C13 H3 CONECT C4 4 C3 C5 H41A H42 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 N2 H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 C8 C12 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C3 O13 N3 CONECT O13 1 C13 CONECT N3 3 C13 C14 HN3 CONECT C14 4 N3 C15 C18 H14 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 3 C14 O18 N4 CONECT O18 1 C18 CONECT N4 3 C18 C19 HN4 CONECT C19 4 N4 C20 C27 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C19 O27 C32 H1 CONECT O27 2 C27 H27 CONECT N5 3 C28 C31 C37 CONECT C28 4 N5 C29 C32 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N5 C30 H311 H312 CONECT C32 4 C27 C28 O32 H32 CONECT O32 2 C32 H2 CONECT N6 3 C33 C48 HN6 CONECT C33 4 N6 C34 C37 H33 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 3 N5 C33 O37 CONECT O37 1 C37 CONECT N7 3 C38 C49 HN7 CONECT C38 4 N7 C39 C48 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 3 C39 C41 C43 CONECT C41 3 C40 N8 H41 CONECT N8 3 C41 C42 HN8 CONECT C42 3 N8 C43 C47 CONECT C43 3 C40 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT C48 3 N6 C38 O48 CONECT O48 1 C48 CONECT C49 3 N7 O49 C50 CONECT O49 1 C49 CONECT C50 4 C49 H501 H502 H503 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23A 1 C2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN4 1 N4 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H1 1 C27 CONECT H27 1 O27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H2 1 O32 CONECT HN6 1 N6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HN7 1 N7 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H41 1 C41 CONECT HN8 1 N8 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET IPF 130 HETNAM IPF N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL) HETNAM 2 IPF PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMID HETNAM 3 IPF E FORMUL IPF C50 H64 N8 O8 RESIDUE IPG 19 CONECT N 3 CA CN H CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N CG1 CG2 HCN CONECT CG1 4 CN HG11 HG12 HG13 CONECT CG2 4 CN HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HCN 1 CN CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET IPG 19 HETNAM IPG N-ISOPROPYL GLYCINE FORMUL IPG C5 H11 N1 O2 RESIDUE IPH 13 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 END HET IPH 13 HETNAM IPH PHENOL FORMUL IPH C6 H6 O1 RESIDUE IPL 31 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 C3' CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C1' 4 C2' O4P H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C3 C2' H3'1 H3'2 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 C1' P CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET IPL 31 HETNAM IPL INDOLE-3-PROPANOL PHOSPHATE FORMUL IPL C11 H14 N1 O4 P1 RESIDUE IPM 24 CONECT C1 3 C2 O2 O3 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 C4 C5 H3 CONECT C4 3 C3 O4 O5 CONECT C5 4 C3 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT O1 2 C2 HO1 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT O4 1 C4 CONECT O5 2 C4 HO5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO5 1 O5 END HET IPM 24 HETNAM IPM 3-ISOPROPYLMALIC ACID FORMUL IPM C7 H12 O5 RESIDUE IPN 34 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' O2' CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N1 3 C8' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 I5 CONECT I5 1 C5 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2' 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H6 1 C6 CONECT HN3 1 N3 END HET IPN 34 HETNAM IPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-5-IODOURACIL FORMUL IPN C10 H14 I1 N4 O5 1+ RESIDUE IPO 25 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 I4 C5 CONECT I4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1'1 H1'2 CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' HN21 HN22 CONECT C3' 3 C2' O3' N4' CONECT O3' 1 C3' CONECT N4' 3 C3' O4' HN4 CONECT O4' 2 N4' HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN4 1 N4' CONECT HO4 1 O4' END HET IPO 25 HETNAM IPO PARA-IODO-D-PHENYLALANINE HYDROXAMIC ACID FORMUL IPO C9 H11 I1 N2 O2 RESIDUE IPP 26 CONECT P 4 O1P O2P C H CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT C 4 P N H1 H2 CONECT N 3 C C1 HN CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' I C5' CONECT I 1 C4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H 1 P CONECT HOP1 1 O1P CONECT H1 1 C CONECT H2 1 C CONECT HN 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET IPP 26 HETNAM IPP (P-IODOPHENYLACETYLAMINO)METHYLPHOSPHINIC ACID FORMUL IPP C9 H11 I1 N1 O3 P1 RESIDUE IPR 28 CONECT P11 4 O14 O12 O13 O10 CONECT O14 2 P11 H14 CONECT O12 2 P11 H12 CONECT O13 1 P11 CONECT O10 2 P11 P7 CONECT P7 4 O10 O8 O9 O6 CONECT O8 2 P7 HO8 CONECT O9 1 P7 CONECT O6 2 P7 C5 CONECT C5 4 O6 C4 HC51 HC52 CONECT C4 4 C5 C2 HC41 HC42 CONECT C2 4 C4 C1 C3 HC2 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C3 4 C2 HC31 HC32 HC33 CONECT H14 1 O14 CONECT H12 1 O12 CONECT HO8 1 O8 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC2 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 END HET IPR 28 HETNAM IPR ISOPENTYL PYROPHOSPHATE FORMUL IPR C5 H14 O7 P2 RESIDUE IPS 6 CONECT P 4 O1 O2 O3 O4 CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P CONECT O4 2 P HO4 CONECT HO4 1 O4 END HET IPS 6 HETNAM IPS INORGANIC PHOSPHATE GROUP FORMUL IPS H1 O4 P1 2- RESIDUE IPT 33 CONECT C1 4 C2 O5 S1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT S1 2 C1 C1' CONECT C1' 4 S1 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET IPT 33 HETSYN IPT 1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE HETNAM IPT ISOPROPYL-1-BETA-D-THIOGALACTOSIDE FORMUL IPT C9 H18 O5 S1 RESIDUE IPU 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 S H2 CONECT C3 4 C2 H31 H32 H33 CONECT C 3 S N1 N2 CONECT S 2 C2 C CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET IPU 17 HETNAM IPU S-ISOPROPYL-ISOTHIOUREA FORMUL IPU C4 H10 N2 S1 RESIDUE IPY 89 CONECT C 3 C2 C32 N8 CONECT C1 3 C6 C10 H1 CONECT C2 3 C N H2 CONECT C3 4 N H31 H32A H33 CONECT C4 3 C5 C32 N CONECT C5 3 C4 O1 N1 CONECT C6 3 C1 C8 N1 CONECT C8 3 C6 N3 H8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 C11 N3 CONECT C11 3 C10 O2 N4 CONECT C12 3 C13 C14 N4 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 C23 N5 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N7 H201 H202 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C23 3 C16 O3 N11 CONECT C24 3 C25 O4 N8 CONECT C25 3 C24 N9 N10 CONECT C26 3 C27 N10 H26 CONECT C27 3 C26 N9 H27 CONECT C28 4 N9 H281 H282 H283 CONECT C29 4 C30 N11 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O5 N6 CONECT C32 3 C C4 H32 CONECT O1 1 C5 CONECT O2 1 C11 CONECT O3 1 C23 CONECT O4 1 C24 CONECT O5 1 C31 CONECT N 3 C2 C3 C4 CONECT N1 3 C5 C6 HN1 CONECT N3 3 C8 C9 C10 CONECT N4 3 C11 C12 HN4 CONECT N5 3 C14 C15 C16 CONECT N6 3 C18 C31 HN6 CONECT N7 4 C20 C21 C22 HN7 CONECT N8 3 C C24 HN8 CONECT N9 3 C25 C27 C28 CONECT N10 2 C25 C26 CONECT N11 3 C23 C29 H11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT H11 1 N11 END HET IPY 89 HETSYN IPY IMIDAZOLE-PYRROLE-PYRROLE-PYRROLE-BETA ALANINE-DIMETHYL HETSYN 2 IPY AMINO PROPYLAMIDE HETNAM IPY IMIDAZOLE-PYRROLE POLYAMIDE FORMUL IPY C31 H42 N11 O5 1+ RESIDUE IPZ 23 CONECT C9 4 C8 H91 H92 H93 CONECT C8 4 C9 C10 C2 H8 CONECT C10 4 C8 H101 H102 H103 CONECT C2 3 C8 N1 C3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 N4 H5 CONECT N4 2 C5 C3 CONECT C3 3 C2 N4 O7 CONECT O7 2 C3 C11 CONECT C11 4 O7 H111 H112 H113 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET IPZ 23 HETSYN IPZ 2-METHOXY-3-ISOPROPYLPYRAZINE HETNAM IPZ 2-ISOPROPYL-3-METHOXYPYRAZINE FORMUL IPZ C8 H12 N2 O1 RESIDUE IQA 34 CONECT O21 2 C20 H21 CONECT C20 3 O21 O22 C18 CONECT O22 1 C20 CONECT C18 4 C20 C5 H181 H182 CONECT C5 3 C18 C8 C6 CONECT C8 3 C5 N11 N9 CONECT N11 3 C8 C10 H11 CONECT C10 3 N11 O19 C12 CONECT O19 1 C10 CONECT C12 3 C10 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 N9 CONECT N9 3 C8 C13 C7 CONECT C7 3 N9 C6 C3 CONECT C6 3 C5 C7 C4 CONECT C4 3 C6 C1 H4 CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C7 C2 H3 CONECT H21 1 O21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 N11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET IQA 34 HETNAM IQA (5-OXO-5,6-DIHYDRO-INDOLO[1,2-A]QUINAZOLIN-7-YL)-ACETIC HETNAM 2 IQA ACID FORMUL IQA C17 H12 N2 O3 RESIDUE IQB 47 CONECT C1 3 C2 C10 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT S 4 C1 O1 O2 N1' CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' HN1 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' C5' HN4 CONECT C5' 4 N4' C6' H5'1 H5'2 CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C1' 3 C7' C2B C6B CONECT C2B 3 C1' C3B H2' CONECT C3B 3 C2B C4' H3' CONECT C4' 3 C3B BR4' C5B CONECT BR4' 1 C4' CONECT C5B 3 C4' C6B H5' CONECT C6B 3 C1' C5B H6B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN4 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT H5' 1 C5B CONECT H6B 1 C6B END HET IQB 47 HETSYN IQB H-89 HETNAM IQB N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFON HETNAM 2 IQB AMIDE FORMUL IQB C20 H20 Br1 N3 O2 S1 RESIDUE IQP 37 CONECT C1 3 C2 C10 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT S 4 C1 O1 O2 N1' CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' C6' CONECT C2' 4 N1' CM2 C3' H2' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' C5' HN4 CONECT C5' 4 N4' C6' H5'1 H5'2 CONECT C6' 4 N1' C5' H6'1 H6'2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN4 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' END HET IQP 37 HETSYN IQP H-7 HETNAM IQP 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE FORMUL IQP C14 H17 N3 O2 S1 RESIDUE IQS 33 CONECT C1 3 C2 C10 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT S 4 C1 O1 O2 N1' CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' HN1 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' C5' HN4 CONECT C5' 4 N4' H5'1 H5'2 H5'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN4 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET IQS 33 HETSYN IQS H-8 HETNAM IQS N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE FORMUL IQS C12 H15 N3 O2 S1 RESIDUE IQU 30 CONECT C1 3 C2 C10 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT S 4 C1 O1 O2 N1' CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' H1' CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' H4'1 H4'2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1' 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET IQU 30 HETNAM IQU N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE FORMUL IQU C11 H13 N3 O2 S1 RESIDUE IQZ 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C2 C8 HN7 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C3 C8 C13 H9 CONECT C10 4 C8 N11 C16 H10 CONECT N11 3 C10 C12 C19 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C9 C12 O29 CONECT C16 4 C10 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 N11 C18 H191 H192 CONECT O29 1 C13 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET IQZ 36 HETNAM IQZ (7AS,12AR,12BS)-1,2,3,4,7A,12,12A,12B-OCTAHYDROINDOLO[2 HETNAM 2 IQZ ,3-A]QUINOLIZIN-7(6H)-ONE FORMUL IQZ C15 H18 N2 O1 RESIDUE IR 1 END HET IR 1 HETNAM IR IRIDIUM ION FORMUL IR Ir1 4+ RESIDUE IR3 1 END HET IR3 1 HETNAM IR3 IRIDIUM (III) ION FORMUL IR3 Ir1 3+ RESIDUE IRE 55 CONECT CAO 4 CAL NBE HAO1 HAO2 CONECT CAL 4 CAO OAU HAL1 HAL2 CONECT OAU 2 CAL CAM CONECT CAM 4 OAU CAP HAM1 HAM2 CONECT CAP 4 CAM NBE HAP1 HAP2 CONECT NBE 3 CAO CAP CAN CONECT CAN 4 NBE CAJ HAN1 HAN2 CONECT CAJ 4 CAN CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAV HAK1 HAK2 CONECT OAV 2 CAK CBA CONECT CBA 3 OAV CAZ CAI CONECT CAZ 3 CBA CAH OAT CONECT CAH 3 CAZ C4 HAH CONECT OAT 2 CAZ CAA CONECT CAA 4 OAT HAA1 HAA2 HAA3 CONECT CAI 3 CBA C5 HAI CONECT C5 3 CAI C4 C6 CONECT C4 3 CAH C5 N3 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAS CONECT NAS 2 C6 CAY CONECT CAY 3 NAS CAG CAE CONECT CAG 3 CAY CAX HAG CONECT CAX 3 CAG CL CAW CONECT CL 1 CAX CONECT CAW 3 CAX FAB CAD CONECT FAB 1 CAW CONECT CAD 3 CAW CAE HAD CONECT CAE 3 CAY CAD HAE CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI 1 CAI CONECT H3 1 N3 CONECT H2 1 C2 CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAE 1 CAE END HET IRE 55 HETNAM IRE 3-CHLORO-4-FLUORO-N-[(4Z)-7-METHOXY-6-(3-MORPHOLIN-4-YL HETNAM 2 IRE PROPOXY)QUINAZOLIN-4(1H)-YLIDENE]ANILINE FORMUL IRE C22 H24 Cl1 F1 N4 O3 RESIDUE IRF 44 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C9 I8 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HC CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT I8 1 C8 CONECT O5' 2 C5' H5' CONECT H3 1 N3 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT HC 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET IRF 44 HETSYN IRF 8-IODO-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL) HETNAM IRF 1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-DIHYDROBENZO[G HETNAM 2 IRF ]PTERIDIN-10(2H)-YL)-D-RIBITOL FORMUL IRF C16 H17 I1 N4 O6 RESIDUE IRI 25 CONECT N1 4 IR HN11 HN12 HN13 CONECT N2 4 IR HN21 HN22 HN23 CONECT N3 4 IR HN31 HN32 HN33 CONECT N4 4 IR HN41 HN42 HN43 CONECT N5 4 IR HN51 HN52 HN53 CONECT N6 4 IR HN61 HN62 HN63 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN53 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 END HET IRI 25 HETNAM IRI IRIDIUM HEXAMMINE ION FORMUL IRI H18 Ir1 N6 3+ RESIDUE IRP 38 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P HO1 CONECT O2P 2 P HO2 CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 H7 CONECT C4 3 C9 N3 C5 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT C5 3 N7 C4 C6 CONECT HO1 1 O1P CONECT HO2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN'4 1 N4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H7 1 N7 CONECT H1 1 N1 CONECT H2 1 C2 END HET IRP 38 HETNAM IRP (1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-R HETNAM 2 IRP IBITOL-5-PHOSPHATE FORMUL IRP C11 H15 N4 O7 P1 RESIDUE IS2 27 CONECT C1 3 C2 C6 C18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N11 3 C4 C12 H11 CONECT C12 3 N11 O13 P14 CONECT O13 1 C12 CONECT P14 4 C12 O15 O16 O17 CONECT O15 2 P14 H15 CONECT O16 2 P14 H16 CONECT O17 1 P14 CONECT C18 4 C1 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 N11 CONECT H15 1 O15 CONECT H16 1 O16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET IS2 27 HETSYN IS2 ISO24 HETNAM IS2 [(4-ETHYLPHENYL)AMINO]CARBONYLPHOSPHONIC ACID FORMUL IS2 C9 H12 N1 O4 P1 RESIDUE ISA 22 CONECT I 1 CZ CONECT CZ 3 I CE1 CE2 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 C4 CONECT C4 4 CG C3 H41 H42 CONECT C3 4 C4 S3 C2 H3 CONECT S3 2 C3 HS3 CONECT C2 3 C3 O3 O2 CONECT O3 1 C2 CONECT O2 2 C2 HO2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HS3 1 S3 CONECT HO2 1 O2 END HET ISA 22 HETSYN ISA PD150606 HETNAM ISA 3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID FORMUL ISA C9 H9 I1 O2 S1 RESIDUE ISB 14 CONECT CA 4 C CB1 CB2 HCA CONECT C 3 CA O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT CB1 4 CA HB11 HB12 HB13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT HCA 1 CA CONECT HO2 1 O2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 END HET ISB 14 HETNAM ISB ISOBUTYRIC ACID FORMUL ISB C4 H8 O2 RESIDUE ISC 26 CONECT C1 4 C2 C6 C H1 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 CONECT C3 3 C2 C4 O3' CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 O2 O1 CONECT O2 2 C HO2 CONECT O1 1 C CONECT C1' 3 O1' O2' C2' CONECT O1' 1 C1' CONECT O2' 2 C1' H2' CONECT C2' 3 C1' O3' C3' CONECT O3' 2 C3 C2' CONECT C3' 3 C2' H3'1 H3'2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT H2' 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET ISC 26 HETSYN ISC ISOCHORISMIC ACID HETNAM ISC ISOCHORISMATE FORMUL ISC C10 H10 O6 RESIDUE ISD 20 CONECT O6 1 C5 CONECT C5 3 O6 C4 O1 CONECT C4 3 C5 O8 C3 CONECT O8 2 C4 HO8 CONECT C3 3 C4 O7 C2 CONECT O7 2 C3 HO7 CONECT O1 2 C5 C2 CONECT C2 4 C3 O1 C9 H2 CONECT C9 4 C2 O11 C13 H9 CONECT O11 2 C9 HO11 CONECT C13 4 C9 O14 H131 H132 CONECT O14 2 C13 HO14 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H2 1 C2 CONECT H9 1 C9 CONECT HO11 1 O11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO14 1 O14 END HET ISD 20 HETSYN ISD ISOASCORBIC ACID HETNAM ISD (5R)-5-[(1R)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYFURAN-2(5 HETNAM 2 ISD H)-ONE FORMUL ISD C6 H8 O6 RESIDUE ISF 30 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S1 C4 I1 CONECT I1 1 C5 CONECT C6 3 C2 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C11 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C14 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HO8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO8 1 O18 END HET ISF 30 HETNAM ISF P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID FORMUL ISF C14 H11 I1 O3 S1 RESIDUE ISN 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT N1 3 C6 C10 H1 CONECT C6 3 C1 C5 N1 CONECT C7 3 C1 C10 O8 CONECT C10 3 N1 C7 O11 CONECT O8 1 C7 CONECT O11 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 N1 END HET ISN 16 HETNAM ISN ISATIN FORMUL ISN C8 H5 N1 O2 RESIDUE ISO 23 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 HN11 HN12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C4 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET ISO 23 HETNAM ISO PARA-ISOPROPYLANILINE FORMUL ISO C9 H13 N1 RESIDUE ISP 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 O1P H2 CONECT C3 4 C2 H31 H32 H33 CONECT P 4 O1P O2P O3P O4P CONECT O1P 2 C2 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 1 P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET ISP 17 HETNAM ISP PHOSPHORYLISOPROPANE FORMUL ISP C3 H9 O4 P1 RESIDUE ISQ 17 CONECT C1 3 N2 C8A H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET ISQ 17 HETNAM ISQ ISOQUINOLINE FORMUL ISQ C9 H7 N1 RESIDUE IST 29 CONECT C2 4 C5 H21 H23 H22 CONECT C5 4 C2 C8 H51 H52 CONECT C8 4 C5 C10 CA1 H8 CONECT C10 4 C8 H101 H102 H103 CONECT CA1 4 C8 C16 N11 HA1 CONECT C16 4 CA1 O18 CA2 H16 CONECT O18 2 C16 H18 CONECT CA2 4 C16 C23 HA21 HA22 CONECT C23 3 CA2 O24 O25 CONECT O24 2 C23 H24 CONECT O25 1 C23 CONECT N11 3 CA1 H11 H12 CONECT H21 1 C2 CONECT H23 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HA1 1 CA1 CONECT H16 1 C16 CONECT H18 1 O18 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT H24 1 O24 CONECT H11 1 N11 CONECT H12 1 N11 END HET IST 29 HETNAM IST ISOSTATINE FORMUL IST C8 H17 N1 O3 RESIDUE ISU 14 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 4 C1 SE HC21 HC22 CONECT SE 2 C2 C3 CONECT C3 3 SE N1 N2 CONECT N1 3 C3 HN11 HN12 CONECT N2 2 C3 HN2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 END HET ISU 14 HETNAM ISU SE-ETHYL-ISOSELENOUREA FORMUL ISU C3 H8 N2 Se1 RESIDUE ISX 44 CONECT O6 2 C6 H6 CONECT C5 4 N5 C4 H5C1 H5C2 CONECT N5 3 C5 C1 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1A CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HA CONECT C2 4 C3 C1 C6 H2 CONECT C1 4 N5 C2 H1C1 H1C2 CONECT C1A 4 O4 C2A O5A H1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HB CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HC CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A HD CONECT C5A 4 C4A C6A O5A H5A CONECT C6 4 O6 C2 H6C1 H6C2 CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A H6A CONECT O5A 2 C1A C5A CONECT H6 1 O6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5 1 N5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT HB 1 O2A CONECT H3A 1 C3A CONECT HC 1 O3A CONECT H4A 1 C4A CONECT HD 1 O4A CONECT H5A 1 C5A CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A 1 O6A END HET ISX 44 HETNAM ISX GLUCOSE BETA-1,3-ISOFAGAMINE FORMUL ISX C12 H23 N1 O8 RESIDUE ISZ 15 CONECT C2 3 C4 C1 H2 CONECT C4 3 C2 N1 H4 CONECT N1 2 C4 C5 CONECT C5 3 N1 C3 H5 CONECT C3 3 C5 C1 H3 CONECT C1 3 C2 C3 C6 CONECT C6 3 C1 O1 N2 CONECT O1 1 C6 CONECT N2 2 C6 N3 CONECT N3 2 N2 HN1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HN1 1 N3 END HET ISZ 15 HETSYN ISZ ISONIAZID; TUBAZID; RIMITSID; ISONICOTINYLHYDRAZINE; LA HETSYN 2 ISZ NIZID; NYDRAZID HETNAM ISZ 4-(DIAZENYLCARBONYL)PYRIDINE FORMUL ISZ C6 H5 N3 O1 RESIDUE ITA 38 CONECT C1 3 C2 C6 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 N9 O27 CONECT N9 3 C8 C10 S14 CONECT C10 4 N9 C11 H101 H102 CONECT C11 3 C10 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H13 CONECT S14 4 N9 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 3 C7 S14 C18 CONECT C18 3 C17 C19 C26 CONECT C19 3 C18 O20 O25 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 H24 CONECT O25 1 C19 CONECT C26 3 C1 C18 H26 CONECT O27 1 C8 CONECT H24 1 O24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H26 1 C26 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 O13 END HET ITA 38 HETSYN ITA 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[ 1,2-D] HETSYN 2 ITA ISOTHIAZOLE-4-CARBOXYLIC ACID CARBOXYMETHYL ESTER HETNAM ITA {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[ HETNAM 2 ITA 1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID FORMUL ITA C16 H11 N1 O9 S1 RESIDUE ITB 32 CONECT C1 3 C10 C6 C2 CONECT C10 3 C1 C14 C9 CONECT C14 3 C10 O19 N15 CONECT O19 1 C14 CONECT N15 3 C14 C20 S16 CONECT C20 4 N15 C21 H201 H202 CONECT C21 3 C20 O23 O22 CONECT O23 2 C21 HO23 CONECT O22 1 C21 CONECT S16 4 N15 O18 O17 C9 CONECT O18 1 S16 CONECT O17 1 S16 CONECT C9 3 C10 S16 C8 CONECT C8 3 C9 C11 C7 CONECT C11 3 C8 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 HO12 CONECT C7 3 C8 C6 H7 CONECT C6 3 C1 C7 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO23 1 O23 CONECT HO12 1 O12 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET ITB 32 HETSYN ITB 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]I HETSYN 2 ITB SOTHIAZOLE-4-CARBOXYLIC ACID HETNAM ITB 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHI HETNAM 2 ITB AZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE FORMUL ITB C14 H9 N1 O7 S1 RESIDUE ITM 21 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O7 C3 H2 CONECT O7 2 C2 MG CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT MG 1 O7 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ITM 21 HETNAM ITM ISOCITRIC ACID-MAGNESIUM COMPLEX FORMUL ITM C6 H7 Mg1 O7 RESIDUE ITP 34 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT P1 4 O1 OP1 OP2 OP3 CONECT OP1 2 P1 HP1 CONECT OP2 2 P1 HP2 CONECT OP3 1 P1 CONECT P3 4 O3 O10 O11 O12 CONECT O10 2 P3 H10 CONECT O11 1 P3 CONECT O12 2 P3 H12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HP1 1 OP1 CONECT HP2 1 OP2 CONECT H10 1 O10 CONECT H12 1 O12 END HET ITP 34 HETSYN ITP INOSITOL 1,3-BISPHOSPHATE HETNAM ITP PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOO HETNAM 2 ITP XY-CYCLOHEXYL) ESTER FORMUL ITP C6 H14 O12 P2 RESIDUE ITR 25 CONECT N 2 CA HN CONECT CA 3 N CB C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT END HET ITR 25 HETNAM ITR IMINO-TRYPTOPHAN FORMUL ITR C11 H10 N2 O2 RESIDUE ITS 44 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT P1 4 O1 OP1 OP2 OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HO2 CONECT OP3 2 P1 HO3 CONECT P3 4 O3 O10 O11 O12 CONECT O10 1 P3 CONECT O11 2 P3 HOB CONECT O12 2 P3 HOC CONECT P4 4 O4 OP4 OP5 OP6 CONECT OP4 2 P4 HO4 CONECT OP5 2 P4 HO5 CONECT OP6 1 P4 CONECT P5 4 O5 OP7 OP8 OP9 CONECT OP7 2 P5 HO7 CONECT OP8 2 P5 HO8 CONECT OP9 1 P5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HO2 1 OP2 CONECT HO3 1 OP3 CONECT HOB 1 O11 CONECT HOC 1 O12 CONECT HO4 1 OP4 CONECT HO5 1 OP5 CONECT HO7 1 OP7 CONECT HO8 1 OP8 END HET ITS 44 HETNAM ITS INOSITOL 1,3,4,5-TETRAKISPHOSPHATE FORMUL ITS C6 H16 O18 P4 RESIDUE ITT 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O3G 2 PG H3G CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H3 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 2 C6 HO6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2G 1 O2G CONECT H3G 1 O3G CONECT H2B 1 O2B CONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HO6 1 O6 CONECT H2 1 C2 END HET ITT 46 HETSYN ITT INOSINE TRIPHOSPHATE HETNAM ITT INOSINE 5'-TRIPHOSPHATE FORMUL ITT C10 H15 N4 O14 P3 RESIDUE ITU 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 S H21 H22 CONECT S 2 C2 C3 CONECT C3 3 S N1 N2 CONECT N1 3 C3 HN11 HN12 CONECT N2 2 C3 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 END HET ITU 14 HETNAM ITU ETHYLISOTHIOUREA FORMUL ITU C3 H8 N2 S1 RESIDUE IU 34 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 I5 CONECT C6 3 N1 C5 H6 CONECT I5 1 C5 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H6 1 C6 END HET IU 34 HETNAM IU 5-IODOURIDINE-5'-MONOPHOSPHATE FORMUL IU C9 H12 I1 N2 O9 P1 RESIDUE IU5 68 CONECT C1 4 C10 C2 HC11 HC12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT O1A 2 C7 HOA1 CONECT O1B 2 C3 HOB1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O4 O4A CONECT C3 4 O1B C2 C4 HC31 CONECT C4 4 C3 C5 HC41 HC42 CONECT O4 1 C24 CONECT O4A 2 C24 HOA4 CONECT C5 4 C10 C4 C6 HC51 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 O1A C6 C8 HC71 CONECT C8 4 C14 C7 C9 HC81 CONECT C9 4 C10 C11 C8 HC91 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HOA1 1 O1A CONECT HOB1 1 O1B CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HOA4 1 O4A CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT HC91 1 C9 END HET IU5 68 HETNAM IU5 ISO-URSODEOXYCHOLIC ACID FORMUL IU5 C24 H40 O4 RESIDUE IU6 74 CONECT C1 4 C10 C2 HC11 HC12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT O1A 2 C7 HOA1 CONECT O1B 2 C3 HOB1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O4 O4A CONECT C3 4 O1B C2 C4 HC31 CONECT C4 4 C3 C5 HC41 HC42 CONECT O4 1 C24 CONECT O4A 2 C24 HOA4 CONECT C5 4 C10 C4 C6 HC51 CONECT C6 4 C5 C26 C7 HC61 CONECT C26 4 C6 C25 H261 H262 CONECT C25 4 C26 H251 H252 H253 CONECT C7 4 O1A C6 C8 HC71 CONECT C8 4 C14 C7 C9 HC81 CONECT C9 4 C10 C11 C8 HC91 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HOA1 1 O1A CONECT HOB1 1 O1B CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HOA4 1 O4A CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT HC91 1 C9 END HET IU6 74 HETNAM IU6 6-ETHYL-ISO-URSODEOXYCHOLIC ACID FORMUL IU6 C26 H44 O4 RESIDUE IUM 3 CONECT U 2 O1 O2 CONECT O1 1 U CONECT O2 1 U END HET IUM 3 HETNAM IUM URANYL (VI) ION FORMUL IUM O2 U1 2+ RESIDUE IUR 12 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 I5 CONECT C6 3 N1 C5 H6 CONECT I5 1 C5 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H6 1 C6 END HET IUR 12 HETNAM IUR 5-IODOURACIL FORMUL IUR C4 H3 I1 N2 O2 RESIDUE IVA 17 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET IVA 17 HETNAM IVA ISOVALERIC ACID FORMUL IVA C5 H10 O2 RESIDUE IVS 81 CONECT C57 4 O56 C76 H571 H572 CONECT O56 2 C57 C53 CONECT C53 3 O56 O75 C52 CONECT O75 1 C53 CONECT C52 4 C53 C51 H521 H522 CONECT C51 4 C52 O72 C23 H511 CONECT O72 2 C51 HO72 CONECT C23 4 C51 C58 N22 H231 CONECT C58 4 C23 C60 H581 H582 CONECT N22 3 C23 C21 H221 CONECT C21 3 N22 O19 C20 CONECT O19 1 C21 CONECT C20 4 C21 N19 C38 H201 CONECT N19 3 C20 C18 H191 CONECT C18 3 N19 O36 C17 CONECT O36 1 C18 CONECT C17 4 C18 N16 C25 H171 CONECT N16 3 C17 C12 H161 CONECT C12 3 N16 O15 C10 CONECT O15 1 C12 CONECT C10 4 C12 C2 H101 H102 CONECT C2 4 C10 C6 C1 HC21 CONECT C6 4 C2 HC61 HC62 HC63 CONECT C76 4 C57 H761 H762 H763 CONECT C60 4 C58 C67 C63 H601 CONECT C67 4 C60 H671 H672 H673 CONECT C63 4 C60 H631 H632 H633 CONECT C38 4 C20 C40 C44 H381 CONECT C40 4 C38 H401 H402 H403 CONECT C44 4 C38 H441 H442 H443 CONECT C25 4 C17 C27 C31 H251 CONECT C27 4 C25 H271 H272 H273 CONECT C31 4 C25 H311 H312 H313 CONECT C1 4 C2 HC11 HC12 HC13 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT HO72 1 O72 CONECT H231 1 C23 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H221 1 N22 CONECT H201 1 C20 CONECT H191 1 N19 CONECT H171 1 C17 CONECT H161 1 N16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC21 1 C2 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H601 1 C60 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H633 1 C63 CONECT H381 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H251 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 END HET IVS 81 HETNAM IVS 3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL- HETNAM 2 IVS BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACI HETNAM 3 IVS D ETHYL ESTER FORMUL IVS C25 H47 N3 O6 RESIDUE IWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 I5 C6 CONECT I5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 H81 H82 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H92O CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H81 1 N8 CONECT H82 1 N8 CONECT H92O 1 O92 END HET IWD 23 HETSYN IWD IODO-WILLARDIINE HETNAM IWD 2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1- HETNAM 2 IWD YL)-PROPIONIC ACID FORMUL IWD C7 H8 I1 N3 O4 RESIDUE IX1 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O12 C15 CONECT O12 2 C7 N13 CONECT N13 2 O12 C14 CONECT C14 3 N13 C15 C16 CONECT C15 3 C7 C14 C9 CONECT C16 3 C14 O1 O2 CONECT O1 2 C16 HO1 CONECT O2 1 C16 CONECT C8 3 C4 C41 H8 CONECT C32 3 C33 C37 O3 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O14 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O13 CONECT O11 1 C38 CONECT O13 2 C38 C39 CONECT C39 4 O13 H391 H392 H393 CONECT O14 2 C36 H14 CONECT O3 2 C32 C40 CONECT C40 4 O3 C41 H401 H402 CONECT C41 3 C8 C40 H41 CONECT C9 4 C15 O4 H91 H92 CONECT O4 2 C9 HO4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H14 1 O14 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO4 1 O4 END HET IX1 50 HETNAM IX1 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL} HETNAM 2 IX1 PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID FORMUL IX1 C22 H19 N1 O8 RESIDUE IXM 32 CONECT C1 3 C2 C3 C11 CONECT C2 3 C1 C13 N24 CONECT C3 3 C1 N4 C5 CONECT N4 3 C3 C13 HN4 CONECT C5 3 C3 C7 HC5 CONECT C7 3 C5 C9 HC7 CONECT C9 3 C7 C11 HC9 CONECT C11 3 C1 C9 H11 CONECT C13 3 C2 N4 C14 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 C18 C19 CONECT C18 3 C14 C17 C22 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 H22 CONECT O23 1 C15 CONECT N24 2 C2 O39 CONECT O39 2 N24 H39 CONECT HN4 1 N4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H39 1 O39 END HET IXM 32 HETSYN IXM INDIRUBIN-3'-MONOXIME HETNAM IXM (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME FORMUL IXM C16 H11 N3 O2 RESIDUE IXX 45 CONECT C11 3 C10 N1 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C12 H7 CONECT C2 3 C3 C1 H2 CONECT C6 4 C5 C12 H61 H62 CONECT C5 4 C6 C13 H51 H52 CONECT N1 3 C11 C14 C15 CONECT C3 3 C2 C4 H3 CONECT N2 3 C17 C18 C19 CONECT C4 3 C3 C13 H4 CONECT C1 3 C2 C14 H1 CONECT C12 3 C11 C7 C6 CONECT C13 3 C5 C4 C14 CONECT C14 3 N1 C1 C13 CONECT C15 4 N1 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 N2 C16 H171 H172 CONECT C18 4 N2 H181 H182 H183 CONECT C19 4 N2 H191 H192 H193 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H51 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H52 1 C5 CONECT H62 1 C6 END HET IXX 45 HETSYN IXX 5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f HETSYN 2 IXX ]azepine HETNAM IXX 3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMI HETNAM 2 IXX NE FORMUL IXX C19 H24 N2 RESIDUE IYG 36 CONECT CAN 4 CN HAN1 HAN2 HAN3 CONECT CN 3 CAN ON N CONECT ON 1 CN CONECT N 3 CN CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ I1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ I2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ H1O CONECT I1 1 CE1 CONECT I2 1 CE2 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C CAT HT1 CONECT CAT 4 NT CT HAT1 HAT2 CONECT CT 3 CAT OT1 OT2 CONECT OT1 1 CT CONECT OT2 2 CT HXT CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT H1O 1 OH CONECT HT1 1 NT CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HXT 1 OT2 END HET IYG 36 HETNAM IYG N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYCINE FORMUL IYG C13 H14 I2 N2 O5 RESIDUE IYR 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CC HB2 HB3 CONECT CC 3 CB CD CH CONECT CD 3 CC CE HD CONECT CE 3 CD IE CF CONECT IE 1 CE CONECT CF 3 CE OF CG CONECT OF 2 CF HF CONECT CG 3 CF CH HG CONECT CH 3 CC CG HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 CD CONECT HF 1 OF CONECT HG 1 CG CONECT HH 1 CH CONECT HXT 1 OXT END HET IYR 24 HETNAM IYR 3-IODO-TYROSINE FORMUL IYR C9 H10 I1 N1 O3 RESIDUE IYT 43 CONECT CAN 4 CN HAN1 HAN2 HAN3 CONECT CN 3 CAN ON N CONECT ON 1 CN CONECT N 3 CN CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ I1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ I2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT I1 1 CE1 CONECT I2 1 CE2 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C CAT HNT CONECT CAT 4 NT CBT CT HAT CONECT CBT 4 CAT OGT CGT HBT CONECT OGT 2 CBT HGT CONECT CGT 4 CBT HGT1 HGT2 HGT3 CONECT CT 3 CAT OX1 OX2 CONECT OX1 2 CT HX1 CONECT OX2 1 CT CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HNT 1 NT CONECT HAT 1 CAT CONECT HBT 1 CBT CONECT HGT 1 OGT CONECT HGT1 1 CGT CONECT HGT2 1 CGT CONECT HGT3 1 CGT CONECT HX1 1 OX1 END HET IYT 43 HETSYN IYT THREONINE DERIVATIVE HETNAM IYT N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE FORMUL IYT C15 H18 I2 N2 O6 RESIDUE IYZ 41 CONECT CAJ 4 CAK CAV HAJ1 HAJ2 CONECT CAK 4 CAJ CAV HAK1 HAK2 CONECT CAV 4 CAJ CAK CAL HAV CONECT CAL 4 CAV NAO HAL1 HAL2 CONECT NAO 3 CAL CAS HAO CONECT CAS 3 NAO CAF NAN CONECT CAF 3 CAS CAG HAF CONECT CAG 3 CAF CAU HAG CONECT NAN 2 CAS NAW CONECT NAW 3 NAN CAU CAT CONECT CAU 3 CAG NAW NAM CONECT NAM 2 CAU CAH CONECT CAH 3 NAM CAT HAH CONECT CAT 3 NAW CAH CAR CONECT CAR 3 CAT CAI CAE CONECT CAI 3 CAR CAQ HAI CONECT CAE 3 CAR CAC HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC CAQ HAD CONECT CAQ 3 CAI CAD CAP CONECT CAP 3 CAQ CAA OAB CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT OAB 1 CAP CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAV 1 CAV CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO 1 NAO CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET IYZ 41 HETSYN IYZ IMIDAZOPYRIDAZIN 1 HETNAM IYZ 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZ HETNAM 2 IYZ IN-3-YL}PHENYL)ETHANONE FORMUL IYZ C18 H18 N4 O1 RESIDUE IZ1 64 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C23 3 C4 N11 C27 CONECT C4 3 C23 N13 HA CONECT N11 2 C23 C25 CONECT C25 3 N11 N13 C22 CONECT N13 3 C4 C25 HB CONECT C17 3 C19 C6 H17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C27 H20 CONECT C27 3 C23 C20 C5 CONECT C5 3 C27 C6 H5 CONECT C6 3 C17 C5 H6 CONECT C22 4 C21 C25 N45 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C18 4 C24 F3 F1 F2 CONECT C24 3 C18 C26 C7 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT F3 1 C18 CONECT F1 1 C18 CONECT F2 1 C18 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT HA 1 C4 CONECT HB 1 N13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H5 1 C5 CONECT H45 1 N45 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 END HET IZ1 64 HETNAM IZ1 N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl HETNAM 2 IZ1 ]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluo HETNAM 3 IZ1 romethyl)benzenesulfonamide FORMUL IZ1 C27 H23 F3 N4 O5 S2 RESIDUE IZ2 67 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT C23 3 C4 N11 C5 CONECT C4 3 C23 N13 HA CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 3 C4 C25 HB CONECT C5 4 C23 C20 H5C1 H5C2 CONECT C17 3 C18 C6 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C5 C19 C27 CONECT C27 3 C20 C6 H27 CONECT C6 3 C17 C27 H6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C24 3 C26 C7 H24 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 C29 CONECT C29 4 C10 F4 F6 F5 CONECT F4 1 C29 CONECT F6 1 C29 CONECT F5 1 C29 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT HA 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HB 1 N13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H9 1 C9 END HET IZ2 67 HETNAM IZ2 N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-di HETNAM 2 IZ2 oxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluo HETNAM 3 IZ2 romethyl)benzenesulfonamide FORMUL IZ2 C28 H25 F3 N4 O5 S2 RESIDUE IZ3 62 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C23 3 C4 N11 C18 CONECT C4 2 C23 N13 CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 2 C4 C25 CONECT F1 1 C24 CONECT C24 3 F1 C26 C7 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT C17 3 C19 C6 H17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C27 H20 CONECT C27 3 C20 C5 C18 CONECT C5 3 C27 C6 F2 CONECT C6 3 C17 C5 H6 CONECT C18 4 C23 C27 H181 H182 CONECT F2 1 C5 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H6 1 C6 CONECT H20 1 C20 END HET IZ3 62 HETNAM IZ3 3-fluoro-N-[(1S)-1-[4-[(2-fluorophenyl)methyl]imidazol- HETNAM 2 IZ3 2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phen HETNAM 3 IZ3 yl]ethyl]benzenesulfonamide FORMUL IZ3 C27 H22 F2 N4 O5 S2 RESIDUE IZ4 69 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C23 4 C4 N11 C18 H23 CONECT C4 4 C23 N13 H4C1 H4C2 CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 3 C4 C25 HA CONECT F1 1 C24 CONECT C24 3 F1 C26 C7 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT C27 4 C18 C19 H271 H272 CONECT C18 4 C23 C27 H181 H182 CONECT C17 3 C19 C6 H17 CONECT C19 3 C27 C17 C20 CONECT C20 3 C19 C28 H20 CONECT C28 3 C20 C5 H28 CONECT C5 3 C28 C6 H5 CONECT C6 3 C17 C5 H6 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H23 1 C23 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HA 1 N13 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H17 1 C17 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H5 1 C5 END HET IZ4 69 HETNAM IZ4 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl HETNAM 2 IZ4 ]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imida HETNAM 3 IZ4 zol-2-yl]ethyl}-3-fluorobenzenesulfonamide FORMUL IZ4 C28 H29 F1 N4 O5 S2 RESIDUE IZ5 70 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C23 3 C4 N11 C5 CONECT C4 3 C23 N13 HA CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 3 C4 C25 HB CONECT C24 3 C26 C7 H24 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 F1 CONECT C5 4 C23 C30 H5C1 H5C2 CONECT C17 3 C18 C6 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C27 H20 CONECT C27 3 C20 C6 C29 CONECT C6 3 C17 C27 H6 CONECT F1 1 C10 CONECT C30 4 C5 C29 H301 H302 CONECT C29 4 C27 C30 H291 H292 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT HA 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HB 1 N13 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 END HET IZ5 70 HETNAM IZ5 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl HETNAM 2 IZ5 ]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}- HETNAM 3 IZ5 3-fluorobenzenesulfonamide FORMUL IZ5 C29 H29 F1 N4 O5 S2 RESIDUE IZA 39 CONECT O0 1 C11 CONECT C11 3 O0 N2 C10 CONECT N2 3 C11 C12 HN2 CONECT C12 3 N2 C13 H12 CONECT C13 3 C12 C9 H13 CONECT C9 3 C13 C1 C10 CONECT C1 3 C9 C0 N0 CONECT C10 3 C11 C9 C8 CONECT C8 3 C10 C7 C3 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 F1 C5 CONECT F1 1 C6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C8 C4 C0 CONECT C0 3 C1 C3 N1 CONECT N1 2 C0 C2 CONECT C2 3 N1 N0 C14 CONECT N0 3 C1 C2 HN0 CONECT C14 4 C2 C17 C16 C15 CONECT C17 4 C14 H171 H172 H173 CONECT C16 4 C14 H161 H162 H163 CONECT C15 4 C14 H151 H152 H153 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN0 1 N0 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET IZA 39 HETSYN IZA 2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IM HETSYN 2 IZA IDAZ[4,5-F]ISOQUINOLIN-7-ONE HETNAM IZA 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5 HETNAM 2 IZA -F]ISOQUINOLINE-7-ONE FORMUL IZA C18 H16 F1 N3 O1 RESIDUE IZB 67 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C17 3 C19 C6 H17 CONECT C19 3 C17 C23 H19 CONECT C23 3 C19 C4 N11 CONECT C4 3 C23 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C17 C5 H6 CONECT N11 3 C23 C25 H11 CONECT C25 3 C22 N11 N13 CONECT N13 2 C4 C25 CONECT C18 4 O3 C27 H181 H182 CONECT O3 2 C18 C24 CONECT C24 3 O3 C26 C7 CONECT C26 3 C24 N5 C10 CONECT N5 3 C26 C27 C20 CONECT C27 4 C18 N5 H271 H272 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT C20 4 N5 H201 H202 H203 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 N11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET IZB 67 HETNAM IZB N-[(1S)-1-(1H-BENZIMIDAZOL-2-YL)-2-{4-[(5S)-1,1-DIOXIDO HETNAM 2 IZB -3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}ETHYL]-4-METHYL-3,4-DI HETNAM 3 IZB HYDRO-2H-1,4-BENZOXAZINE-7-SULFONAMIDE FORMUL IZB C27 H27 N5 O6 S2 RESIDUE IZC 15 CONECT O1 2 C7 HO1 CONECT O2 1 C7 CONECT N1 2 C2 C5 CONECT N3 2 C2 C4 CONECT C2 4 N1 N3 H21 H22 CONECT C4 3 N3 C5 C6 CONECT C5 3 N1 C4 H5 CONECT C6 4 C4 C7 H61 H62 CONECT C7 3 O1 O2 C6 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET IZC 15 HETSYN IZC IMIDAZOLE-4-ACETIC ACID HETNAM IZC 2H-IMIDAZOL-4-YLACETIC ACID FORMUL IZC C5 H6 N2 O2 RESIDUE IZD 60 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 C25 N45 H22 CONECT C25 3 C22 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 H271 H272 CONECT N45 3 C22 C47 H45 CONECT C47 3 N45 C48 O49 CONECT C48 4 C47 N51 C4 H48 CONECT O49 1 C47 CONECT N51 3 C48 C67 H51 CONECT C4 4 C48 C5 H4C1 H4C2 CONECT C5 3 C4 C30 C34 CONECT C30 3 C5 C31 H30 CONECT C31 3 C30 C6 H31 CONECT C6 3 C31 C33 H6 CONECT C33 3 C6 C34 H33 CONECT C34 3 C5 C33 H34 CONECT C67 3 N51 O70 C71 CONECT O70 1 C67 CONECT C71 4 C67 H711 H712 H713 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H45 1 N45 CONECT H48 1 C48 CONECT H51 1 N51 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H6 1 C6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 END HET IZD 60 HETNAM IZD ISOTHIAZOLIDINONE ANALOG FORMUL IZD C23 H26 N4 O6 S1 RESIDUE IZE 52 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 C7 H45 CONECT C17 3 C19 C6 C28 CONECT C19 3 C17 C23 H19 CONECT C23 3 C19 C4 N11 CONECT C4 3 C23 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C17 C5 H6 CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 3 C4 C25 HA CONECT C28 4 C17 F1 F3 F2 CONECT F1 1 C28 CONECT F3 1 C28 CONECT F2 1 C28 CONECT C7 3 N45 C8 O1 CONECT C8 4 C7 F4 F6 F5 CONECT O1 1 C7 CONECT F4 1 C8 CONECT F6 1 C8 CONECT F5 1 C8 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H19 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 N13 END HET IZE 52 HETNAM IZE N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL HETNAM 2 IZE ]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]ET HETNAM 3 IZE HYL}-2,2,2-TRIFLUOROACETAMIDE FORMUL IZE C21 H16 F6 N4 O4 S1 RESIDUE IZF 81 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 CL1 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C23 4 N11 C18 H231 H232 CONECT N11 3 C23 C25 H11 CONECT C25 3 C22 N11 O3 CONECT C24 3 C26 C7 H24 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT C27 4 C18 C4 H271 H272 CONECT C18 4 C23 C27 H181 H182 CONECT O3 1 C25 CONECT CL1 1 C16 CONECT C4 4 C27 C5 H4C1 H4C2 CONECT C5 4 C4 O5 H5C1 H5C2 CONECT C32 3 C33 C37 O5 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O14 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O4 CONECT O11 1 C38 CONECT O4 2 C38 C39 CONECT C39 4 O4 H391 H392 H393 CONECT O14 2 C36 H14 CONECT O5 2 C5 C32 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H11 1 N11 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H14 1 O14 END HET IZF 81 HETNAM IZF METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHI HETNAM 2 IZF AZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L-PHENYLALANYL}AMINO) HETNAM 3 IZF PENTYL]OXY}-6-HYDROXYBENZOATE FORMUL IZF C31 H34 Cl1 N3 O10 S2 RESIDUE J01 23 CONECT O2 1 C5 CONECT C5 3 O2 C4 N1 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 4 C4 N1 O1 H3 CONECT N1 3 C5 C3 C2 CONECT O1 2 C3 C1 CONECT C1 3 O1 C2 C6 CONECT C2 4 N1 C1 C8 H2 CONECT C8 3 C2 O5 O4 CONECT O5 1 C8 CONECT O4 2 C8 H4 CONECT C6 3 C1 C7 H6 CONECT C7 4 C6 O3 H7C1 H7C2 CONECT O3 2 C7 HA CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H4 1 O4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HA 1 O3 END HET J01 23 HETSYN J01 CLAVULANIC ACID HETNAM J01 (2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABIC HETNAM 2 J01 YCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID FORMUL J01 C8 H9 N1 O5 RESIDUE J07 51 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 N03 H021 H022 CONECT N03 3 C02 C04 HN03 CONECT C04 3 N03 O05 N06 CONECT O05 1 C04 CONECT N06 3 C04 C07 C11 CONECT C07 4 N06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 N12 H09 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 N06 C10 H111 H112 CONECT N12 3 C09 C13 HN12 CONECT C13 3 N12 N14 N18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 CL1 CONECT C17 3 C16 N18 H17 CONECT N18 2 C13 C17 CONECT CL1 1 C16 CONECT C20 3 C15 C21 C28 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 N27 CONECT N27 3 C26 C28 HN27 CONECT C28 3 C20 N27 H28 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT HN03 1 N03 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN12 1 N12 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN27 1 N27 CONECT H28 1 C28 END HET J07 51 HETNAM J07 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-e HETNAM 2 J07 thylpiperidine-1-carboxamide FORMUL J07 C20 H23 Cl1 N6 O1 RESIDUE J12 86 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N40 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 O17 N18 CONECT O17 1 C13 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT C28 4 N25 C35 H281 H282 CONECT C35 4 C28 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 C36 H371 H372 CONECT N40 3 C9 C41 H40 CONECT C41 3 N40 O44 C42 CONECT O44 1 C41 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT S 2 C43 C46 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 S C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 S C45 H46 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H40 1 N40 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 END HET J12 86 HETNAM J12 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-T HETNAM 2 J12 HIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXY HETNAM 3 J12 METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE FORMUL J12 C29 H43 N5 O8 S1 RESIDUE J15 74 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N14 C10 CONECT N14 3 C9 O15 O16 CONECT O15 1 N14 CONECT O16 1 N14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 N18 O17 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C28 C26 CONECT C28 4 N25 C35 H281 H282 CONECT C35 4 C28 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 C36 H371 H372 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT O17 1 C13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET J15 74 HETNAM J15 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITR HETNAM 2 J15 O-5-(GALACTOPYRANOSYL)-ALPHA-BENZAMIDE FORMUL J15 C23 H37 N5 O9 RESIDUE J60 56 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT CAZ 4 CBA NAX HAZ1 HAZ2 CONECT NAX 3 CAZ CAY CAW CONECT CAY 4 NAX CBB HAY1 HAY2 CONECT CBB 4 CAY HBB1 HBB2 HBB3 CONECT CAW 4 NAX CAV HAW1 HAW2 CONECT CAV 4 CAW NAU HAV1 HAV2 CONECT NAU 3 CAV CAS HAU CONECT CAS 3 NAU OAT CAN CONECT OAT 1 CAS CONECT CAN 3 CAS CAM CAO CONECT CAM 3 CAN CAQ CAL CONECT CAQ 4 CAM HAQ1 HAQ2 HAQ3 CONECT CAO 3 CAN CAR NAP CONECT CAR 4 CAO HAR1 HAR2 HAR3 CONECT NAP 3 CAO CAL HAP CONECT CAL 3 CAM NAP CAK CONECT CAK 3 CAL CAG HAK CONECT CAG 3 CAK CAE CAI CONECT CAE 3 CAG CAD CAF CONECT CAD 3 CAE CAA HAD CONECT CAA 3 CAD CL CAB CONECT CL 1 CAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAF 3 CAE CAC NAH CONECT NAH 3 CAF CAI HAH CONECT CAI 3 CAG NAH OAJ CONECT OAJ 1 CAI CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU 1 NAU CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAP 1 NAP CONECT HAK 1 CAK CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAH 1 NAH END HET J60 56 HETNAM J60 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)M HETNAM 2 J60 ETHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROL HETNAM 3 J60 E-3-CARBOXAMIDE FORMUL J60 C22 H27 Cl1 N4 O2 RESIDUE J77 54 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N4 N6 CONECT N4 2 C5 N3 CONECT N3 2 C2 N4 CONECT N6 3 C5 C7 C11 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N6 C10 H111 H112 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C18 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET J77 54 HETSYN J77 R77975 HETNAM J77 (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETAT HETNAM 2 J77 E FORMUL J77 C21 H27 N3 O3 RESIDUE J78 57 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N4 N6 CONECT N4 2 C5 N3 CONECT N3 2 C2 N4 CONECT N6 3 C5 C7 C11 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N6 C10 H111 H112 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET J78 57 HETSYN J78 R78206 HETNAM J78 (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETA HETNAM 2 J78 TE FORMUL J78 C22 H29 N3 O3 RESIDUE J80 60 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N4 N6 CONECT N4 2 C5 N3 CONECT N3 2 C2 N4 CONECT N6 3 C5 C7 C11 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N6 C10 H111 H112 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C20 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET J80 60 HETSYN J80 R80633 HETNAM J80 (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETAT HETNAM 2 J80 E FORMUL J80 C23 H31 N3 O3 RESIDUE JAN 56 CONECT C1 4 N1 H11A H12 H13A CONECT N1 3 C1 C2 C4 CONECT C2 3 N1 N2 H2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 N1 C3 C5 CONECT C5 4 C4 C6 N3 C12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CL1 C10 CONECT CL1 1 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N3 3 C5 HN31 HN32 CONECT C12 3 C5 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C17 C21 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C14 C16 N4 CONECT N4 3 C17 C18 C19 CONECT C18 4 N4 H181 H182 H183 CONECT C19 3 N4 O1 C20 CONECT O1 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 CL2 C25 CONECT CL2 1 C24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET JAN 56 HETSYN JAN R115777; TIPIFARNIB HETNAM JAN 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL) HETNAM 2 JAN METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE FORMUL JAN C27 H22 Cl2 N4 O1 RESIDUE JAS 125 CONECT O13 2 C40 HO1 CONECT C40 4 O13 N4 H401 H402 CONECT N4 3 C40 C41 C35 CONECT C41 4 N4 H411 H412 H413 CONECT C35 3 N4 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 O12 C31 H32 CONECT O12 2 C32 C42 CONECT C42 4 O12 H421 H422 H423 CONECT C31 4 C32 C39 C30 H31 CONECT C39 4 C31 H391 H392 H393 CONECT C30 3 C31 O11 C29 CONECT O11 1 C30 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 C38 C26 H27 CONECT C38 4 C27 H381 H382 H383 CONECT C26 4 C27 O10 C25 H26 CONECT O10 2 C26 C43 CONECT C43 4 O10 H431 H432 H433 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 O2 C23 H24 CONECT O2 2 C24 C1 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO2 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C5 HO4 CONECT C6 4 C5 C7 H61 H62 CONECT C23 4 C24 C37 C22 H23 CONECT C37 4 C23 H371 H372 H373 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 O9 N3 CONECT O9 2 C18 C17 CONECT C17 3 O9 C16 H17 CONECT N3 2 C18 C16 CONECT C16 3 C17 N3 C15 CONECT C15 3 C16 N2 O8 CONECT N2 2 C15 C13 CONECT O8 2 C15 C14 CONECT C14 3 O8 C13 H14 CONECT C13 3 N2 C14 C12 CONECT C12 3 C13 N1 O7 CONECT N1 2 C12 C10 CONECT O7 2 C12 C11 CONECT C11 3 O7 C10 H11 CONECT C10 3 N1 C11 C9 CONECT C9 4 C10 O6 C8 H9 CONECT O6 2 C9 C44 CONECT C44 4 O6 H441 H442 H443 CONECT C8 4 C9 C36 C7 H8 CONECT C36 4 C8 H361 H362 H363 CONECT C7 3 C6 C8 O5 CONECT O5 1 C7 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H32 1 C32 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H31 1 C31 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H27 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H26 1 C26 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H23 1 C23 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H8 1 C8 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HO1 1 O13 CONECT HO2 1 O3 END HET JAS 125 HETNAM JAS JASPISAMIDE A FORMUL JAS C44 H64 N4 O13 RESIDUE JCB 32 CONECT C1 3 C3 C10 HB CONECT C3 3 C1 C5 HC CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C9 H4 CONECT C9 3 C7 C10 C15 CONECT C10 3 C1 C9 N11 CONECT N11 3 C10 C13 S6 CONECT C13 3 N11 C15 HA CONECT C15 3 C9 C13 H1 CONECT O21 1 S6 CONECT O24 1 S6 CONECT C25 4 C28 H2 H10 H11 CONECT C28 3 C25 C29 C37 CONECT S6 4 N11 O21 O24 C33 CONECT C29 3 C28 C31 H29 CONECT C31 3 C29 C33 H13 CONECT C33 3 S6 C31 C35 CONECT C35 3 C33 C37 H3 CONECT C37 3 C28 C35 H37 CONECT HB 1 C1 CONECT HC 1 C3 CONECT H5 1 C5 CONECT H4 1 C7 CONECT HA 1 C13 CONECT H1 1 C15 CONECT H2 1 C25 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H29 1 C29 CONECT H13 1 C31 CONECT H3 1 C35 CONECT H37 1 C37 END HET JCB 32 HETNAM JCB N-(P-TOLUENESULFONYL)-INDOLE FORMUL JCB C15 H13 N1 O2 S1 RESIDUE JCL 30 CONECT N3 3 C2 C4 H3 CONECT N1 3 C6 C2 H1 CONECT C6 3 N1 CL C5 CONECT CL 1 C6 CONECT C5 3 C6 C7 C4 CONECT C7 4 C5 C8 H7C1 H7C2 CONECT C2 3 N3 N1 O1 CONECT C4 3 N3 C5 O2 CONECT O1 1 C2 CONECT O2 1 C4 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 O27 H101 H102 CONECT O27 2 C10 P CONECT P 4 O27 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H3 1 N3 CONECT H1 1 N1 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET JCL 30 HETNAM JCL 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) HETNAM 2 JCL BUTYL PHOSPHATE FORMUL JCL C8 H12 Cl1 N2 O6 P1 RESIDUE JE2 78 CONECT C1 3 O2 C3 C7 CONECT O2 2 C1 HO2 CONECT C3 3 C1 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C1 C6 C8 CONECT C8 4 C7 HC81 HC82 HC83 CONECT C9 3 C6 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 C20 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 O21 C22 H20 CONECT O21 2 C20 H21 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C30 CONECT C25 4 N24 S26 H251 H252 CONECT S26 2 C25 C27 CONECT C27 4 S26 C28 C29 C30 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C30 4 N24 C27 C31 H30 CONECT C31 3 C30 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT C41 4 C36 H411 H412 H413 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 O21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET JE2 78 HETSYN JE2 JE-2147, AG1776, KNI-764 HETNAM JE2 (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROX HETNAM 2 JE2 Y-2-METHYLBENZOYL)AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL- HETNAM 3 JE2 1,3-THIAZOLIDINE-4-CARBOXAMIDE FORMUL JE2 C32 H37 N3 O5 S1 RESIDUE JEF 107 CONECT C38 4 O12 H381 H382 H383 CONECT O12 2 C38 C37 CONECT C37 4 O12 C36 H371 H372 CONECT C36 4 C37 O11 H361 H362 CONECT O11 2 C36 C35 CONECT C35 4 O11 C33 H351 H352 CONECT C33 4 C35 C34 C32 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C32 4 C33 O10 H321 H322 CONECT O10 2 C32 C19 CONECT C19 4 O10 C40 C20 H19 CONECT C40 4 C19 H401 H402 H403 CONECT C20 4 C19 O H201 H202 CONECT O 2 C20 C CONECT C 4 O C18 C17 H CONECT C18 4 C H181 H182 H183 CONECT C17 4 C OH H171 H172 CONECT OH 2 C17 C2 CONECT C2 4 OH C1 C3 H2 CONECT C1 4 C2 H11A H12 H13A CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C5 CONECT C5 4 O2 C6 C4 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C4 4 C5 O3 H41 H42 CONECT O3 2 C4 C7 CONECT C7 4 O3 C9 C8 H7 CONECT C9 4 C7 H91 H92 H93 CONECT C8 4 C7 O4 H81 H82 CONECT O4 2 C8 C11 CONECT C11 4 O4 C12 C10 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 4 C11 O5 H101 H102 CONECT O5 2 C10 C13 CONECT C13 4 O5 C15 C14 H13 CONECT C15 4 C13 H151 H152 H153 CONECT C14 4 C13 O6 H141 H142 CONECT O6 2 C14 C16 CONECT C16 4 O6 C30 H161 H162 CONECT C30 4 C16 C31 N1 H30 CONECT C31 4 C30 H311 H312 H313 CONECT N1 3 C30 HN11 HN12 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H19 1 C19 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H 1 C CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2 1 C2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET JEF 107 HETSYN JEF JEFFAMINE HETNAM JEF O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE G HETNAM 2 JEF LYCOL 500) FORMUL JEF C31 H65 N1 O10 RESIDUE JEN 41 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 N4 C8 CONECT N4 2 C3 N5 CONECT N5 2 N4 C6 CONECT C6 3 N5 C7 N9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C6 C10 C14 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C15 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 N9 C13 H141 H142 CONECT C15 3 N12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C17 H211 H212 H213 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET JEN 41 HETNAM JEN 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZIN HETNAM 2 JEN E FORMUL JEN C16 H20 N4 O1 RESIDUE JH0 159 CONECT O4 1 C CONECT C 3 O4 C12 N CONECT C12 4 C C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT N 3 C ON1 C1 CONECT ON1 2 N HN1 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41A H42A CONECT C5 4 C4 N2 C6 H5 CONECT N2 3 C5 C11 HN2 CONECT C11 3 N2 O3 C39 CONECT O3 1 C11 CONECT C39 4 C11 N4 C37 H39 CONECT N4 2 C39 C38 CONECT C38 3 N4 O6 C45 CONECT O6 2 C38 C37 CONECT C37 4 C39 O6 H371 H372 CONECT C45 3 C38 C44 C40 CONECT C44 3 C45 C43 H44 CONECT C43 3 C44 C42 H43 CONECT C42 3 C43 C41 H42 CONECT C41 3 C42 C40 H41 CONECT C40 3 C45 C41 O7 CONECT O7 2 C40 HO7 CONECT C6 3 C5 O O1 CONECT O 1 C6 CONECT O1 2 C6 C7 CONECT C7 4 O1 C9 C8 H7 CONECT C9 4 C7 H91 H92 H93 CONECT C8 4 C7 C10 H81 H82 CONECT C10 3 C8 O2 N1 CONECT O2 1 C10 CONECT N1 3 C10 C35 H1 CONECT C35 4 N1 C36 C34 H35 CONECT C36 3 C35 O5 N3 CONECT O5 1 C36 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 N3 H311 H312 CONECT N3 3 C36 C31 ON2 CONECT ON2 2 N3 SI70 CONECT SI70 4 ON2 C27 C46 C47 CONECT C27 4 SI70 C28 C29 C30 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C30 4 C27 H301 H302 H303 CONECT C46 3 SI70 C51 C52 CONECT C47 3 SI70 C53 C57 CONECT C48 3 C49 C52 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C46 C50 H51 CONECT C52 3 C46 C48 H52 CONECT C53 3 C47 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C47 C56 H57 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN1 1 ON1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H42A 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H39 1 C39 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H44 1 C44 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H41 1 C41 CONECT HO7 1 O7 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1 1 N1 CONECT H35 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 END HET JH0 159 HETNAM JH0 6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PH HETNAM 2 JH0 ENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-HEXANOIC A HETNAM 3 JH0 CID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-SILANYLOXY)-2-OXO-AZ HETNAM 4 JH0 EPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-ETHYL ESTER FORMUL JH0 C58 H85 N5 O10 Si1 RESIDUE JIN 44 CONECT C10 3 C09 C01 H10 CONECT C12 3 N11 O14 C09 CONECT C13 4 N11 H131 H132 H133 CONECT C15 3 C16 C20 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C09 C18 CONECT C20 3 C15 C19 CL5 CONECT C27 3 C28 C26 N08 CONECT C30 3 C31 F35 C29 CONECT C31 3 C30 C26 H31 CONECT C34 4 C29 H341 H342 H343 CONECT F35 1 C30 CONECT C29 3 C30 C34 C28 CONECT C28 3 C27 C29 H28 CONECT C26 3 C27 C31 H26 CONECT N08 3 C27 C04 HN08 CONECT C04 3 N08 N03 N05 CONECT N03 2 C04 C02 CONECT C02 3 N03 C01 H02 CONECT N05 2 C04 C06 CONECT C06 3 N05 N11 C01 CONECT N11 3 C12 C13 C06 CONECT O14 1 C12 CONECT C09 3 C10 C12 C19 CONECT C01 3 C10 C02 C06 CONECT C18 3 C19 C17 CL4 CONECT C17 3 C16 C18 H17 CONECT CL4 1 C18 CONECT CL5 1 C20 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H31 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H28 1 C28 CONECT H26 1 C26 CONECT HN08 1 N08 CONECT H02 1 C02 CONECT H17 1 C17 END HET JIN 44 HETSYN JIN PD180970 HETNAM JIN 6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMIN HETNAM 2 JIN O]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE FORMUL JIN C21 H15 Cl2 F1 N4 O1 RESIDUE JJ3 46 CONECT C1 3 C2 C16 O27 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C24 CONECT C4 3 C3 O5 C15 CONECT O5 2 C4 C6 CONECT C6 4 O5 C8 C17 H6 CONECT C8 4 C6 C10 C13 H8 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C8 C12 C15 H13 CONECT C15 3 C4 C13 C16 CONECT C16 3 C1 C15 H16 CONECT C17 3 C6 C18 C23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O21 C22 CONECT O21 2 C20 H21 CONECT C22 3 C20 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C24 4 C3 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 H261 H262 H263 CONECT O27 2 C1 H27 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H27 1 O27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H21 1 O21 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET JJ3 46 HETNAM JJ3 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2, HETNAM 2 JJ3 3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL FORMUL JJ3 C20 H22 O4 RESIDUE JM1 43 CONECT F29 1 C20 CONECT C20 3 F29 C21 C19 CONECT C21 3 C20 C29 H21 CONECT C29 3 C21 C4 C12 CONECT C4 3 C29 C8 C3 CONECT C8 3 C4 O9 N7 CONECT O9 1 C8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 O6 C3 CONECT O6 1 C5 CONECT C19 3 C20 N18 H19 CONECT N18 3 C19 RU12 C12 CONECT C11 2 RU12 O10 CONECT O10 1 C11 CONECT C17 4 RU12 C16 C13 H17 CONECT C16 4 RU12 C17 C15 H16 CONECT C15 4 RU12 C16 C14 H15 CONECT C14 4 RU12 C15 C13 H14 CONECT C13 4 RU12 C17 C14 H13 CONECT N22 3 RU12 C31 C23 CONECT C31 3 N22 C12 C30 CONECT C12 3 C29 N18 C31 CONECT C30 3 C31 C3 C24 CONECT C3 3 C4 C5 C30 CONECT C24 3 C30 C23 C25 CONECT C23 3 N22 C24 C28 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT H21 1 C21 CONECT HN7 1 N7 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 END HET JM1 43 HETNAM JM1 FLOURINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COM HETNAM 2 JM1 PLEX FORMUL JM1 C23 H12 F1 N3 O3 Ru1 1+ RESIDUE JN3 68 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT O25 1 C24 CONECT C24 3 C23 O25 O26 CONECT O26 2 C24 HO26 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO26 1 O26 END HET JN3 68 HETSYN JN3 (3ALPHA,5ALPHA,7BETA,8ALPHA,17ALPHA)-3,7-DIHYDROXYCHOLA HETSYN 2 JN3 N-24-OIC ACID HETNAM JN3 CHENODEOXYCHOLIC ACID FORMUL JN3 C24 H40 O4 RESIDUE JNH 49 CONECT N1 3 C1 C4 C5 CONECT C1 4 N1 C2 C20 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT C5 3 N1 C6 O1 CONECT C6 4 C5 N2 C7 H6 CONECT O1 1 C5 CONECT N2 3 C6 HN21 HN22 CONECT C7 4 C6 C11 H71 H72 CONECT C8 3 C9 C13 C17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C7 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C8 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C1 N3 H201 H202 CONECT N3 3 C20 HN31 HN32 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET JNH 49 HETNAM JNH 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2 HETNAM 2 JNH -(S)-CARBONITRILE FORMUL JNH C20 H25 N3 O1 RESIDUE JNK 56 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 3 C2 C10 H6 CONECT C7 3 C3 N11 N12 CONECT C8 3 C4 N12 H8 CONECT C9 3 C5 N13 N14 CONECT C10 3 C6 N14 H10 CONECT N11 3 C7 C15 H11 CONECT N12 2 C7 C8 CONECT N13 3 C9 C16 H13 CONECT N14 2 C9 C10 CONECT C15 3 N11 C17 C18 CONECT C16 3 N13 C19 O20 CONECT C17 3 C15 C21 H17 CONECT C18 3 C15 C22 H18 CONECT C19 4 C16 C23 C24 H19 CONECT O20 1 C16 CONECT C21 3 C17 C25 H21 CONECT C22 3 C18 C25 H22 CONECT C23 4 C19 C26 H231 H232 CONECT C24 4 C19 C27 H241 H242 CONECT C25 3 C21 C22 F31 CONECT C26 4 C23 C28 H261 H262 CONECT C27 4 C24 C28 H271 H272 CONECT C28 4 C26 C27 O29 H28 CONECT O29 2 C28 C30 CONECT C30 4 O29 H301 H302 H303 CONECT F31 1 C25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H13 1 N13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET JNK 56 HETSYN JNK 4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-PHEN HETSYN 2 JNK YLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE HETNAM JNK N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-ME HETNAM 2 JNK THOXYCYCLOHEXANECARBOXAMIDE FORMUL JNK C24 H25 F1 N4 O2 RESIDUE JOS 127 CONECT C9 4 C10 C8 O3 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 O2 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C1 3 C2 O2 O1 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 O6 H3 CONECT C17 3 C18 O6 O7 CONECT C18 4 C17 H181 H182 H183 CONECT C4 4 C3 C5 O5 H4 CONECT C19 4 O5 H191 H192 H193 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C5 C20 C7 H6 CONECT C20 4 C6 C21 H201 H202 CONECT C21 3 C20 O4 H21 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C22 H8 CONECT C22 4 C8 H221 H222 H223 CONECT O3 2 C9 HO3 CONECT O2 2 C15 C1 CONECT O1 1 C1 CONECT O6 2 C3 C17 CONECT O7 1 C17 CONECT O5 2 C4 C19 CONECT O4 1 C21 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A N3A H3A CONECT C4A 4 C3A C5A O1B H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A HO2A CONECT N3A 3 C3A C7A C8A CONECT O5A 2 C1A C5A CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT O1B 2 C4A C1B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT C1C 3 O4B C2C O1C CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C C5C H3C CONECT C4C 4 C3C H4C1 H4C2 H4C3 CONECT C5C 4 C3C H5C1 H5C2 H5C3 CONECT O1C 1 C1C CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H4 1 C4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HO3 1 O3 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HO2A 1 O2A CONECT H1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT HO3B 1 O3B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C3 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A END HET JOS 127 HETSYN JOS JOSAMYCIN HETNAM JOS (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R, HETNAM 2 JOS 10S,12E,14Z,16R)-4-(ACETYLOXY)-10-HYDROXY-5-METHOXY-9,1 HETNAM 3 JOS 6-DIMETHYL-2-OXO-7-(2-OXOETHYL)OXACYCLOHEXADECA-12,14-D HETNAM 4 JOS IEN-6-YL]OXY}-4-(DIMETHYLAMINO)-5-HYDROXY-2-METHYLTETRA HETNAM 5 JOS HYDRO-2H-PYRAN-3-YL]OXY}-4-HYDROXY-2,4-DIMETHYLTETRAHYD HETNAM 6 JOS RO-2H-PYRAN-3-YL 3-METHYLBUTANOATE FORMUL JOS C42 H69 N1 O15 RESIDUE JP1 41 CONECT C2 3 C3 O9 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL27 CONECT C10 3 C11 C15 O9 CONECT C11 3 C10 C12 CL16 CONECT C12 3 C11 C13 H12 CONECT C15 3 C10 C14 H15 CONECT C19 3 O20 N21 N17 CONECT C23 4 O24 C22 H231 H232 CONECT C25 4 C26 O24 H251 H252 CONECT C26 4 C25 N21 H261 H262 CONECT O20 1 C19 CONECT N21 3 C19 C26 C22 CONECT O24 2 C23 C25 CONECT C22 4 C23 N21 H221 H222 CONECT N17 3 C19 C13 H17 CONECT C13 3 C12 N17 C14 CONECT CL16 1 C11 CONECT C14 3 C15 C13 H14 CONECT O9 2 C2 C10 CONECT C1 3 C2 O7 C6 CONECT O7 2 C1 HO7 CONECT C6 3 C5 C1 H6 CONECT CL27 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H17 1 N17 CONECT H14 1 C14 CONECT HO7 1 O7 CONECT H6 1 C6 END HET JP1 41 HETNAM JP1 N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOL HETNAM 2 JP1 INE-4-CARBOXAMIDE FORMUL JP1 C17 H16 Cl2 N2 O4 RESIDUE JPA 37 CONECT CLL2 1 C4 CONECT C4 3 CLL2 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 O1 CONECT C2 3 C3 C1 CLL1 CONECT CLL1 1 C2 CONECT O1 2 C1 C9 CONECT C9 3 O1 C8 C10 CONECT C8 3 C9 O2 C7 CONECT O2 2 C8 HO2 CONECT C7 3 C8 C12 H7 CONECT C12 3 C7 C11 C17 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT C17 3 C12 C18 C22 CONECT C18 3 C17 C23 C19 CONECT C23 4 C18 H231 H232 H233 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET JPA 37 HETNAM JPA 4-(2,4-DICHLOROPHENOXY)-2'-METHYLBIPHENYL-3-OL FORMUL JPA C19 H14 Cl2 O2 RESIDUE JPC 45 CONECT N1 3 C2 C5 C15 CONECT C2 4 N1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT C5 3 N1 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 CL13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 CL14 CONECT CL13 1 C10 CONECT CL14 1 C12 CONECT C15 3 N1 C16 C19 CONECT C16 3 C15 S17 C20 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 C23 CONECT C19 3 C15 C18 H19 CONECT C20 3 C16 O21 O22 CONECT O21 2 C20 H21 CONECT O22 1 C20 CONECT C23 3 C18 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET JPC 45 HETNAM JPC 3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYLTHIOP HETNAM 2 JPC HENE-2-CARBOXYLIC ACID FORMUL JPC C21 H17 Cl2 N1 O3 S1 RESIDUE JPJ 40 CONECT CL20 1 C15 CONECT C15 3 CL20 C16 C14 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 CL21 C22 CONECT CL21 1 C17 CONECT C22 3 C17 C19 H22 CONECT C19 3 C22 C14 H19 CONECT C14 3 C15 C19 O13 CONECT O13 2 C14 C2 CONECT C2 3 O13 C1 C3 CONECT C1 3 C2 O22 C6 CONECT O22 2 C1 HO22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C18 H71 H72 CONECT C18 4 C7 C28 H181 H182 CONECT C28 3 C18 C27 C23 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 H23 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H19 1 C19 CONECT HO22 1 O22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 END HET JPJ 40 HETNAM JPJ 2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL FORMUL JPJ C20 H16 Cl2 O2 RESIDUE JPN 43 CONECT CL24 1 C18 CONECT C18 3 CL24 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C17 3 C18 C22 O16 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 CL25 CONECT CL25 1 C20 CONECT O16 2 C17 C13 CONECT C13 3 O16 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C10 3 C15 C11 C9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 O23 CONECT O23 2 C12 HO23 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C3 H71 H72 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 H2 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H11 1 C11 CONECT HO23 1 O23 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 END HET JPN 43 HETNAM JPN 2-(2,4-DICHLOROPHENOXY)-5-(3-PHENYLPROPYL)PHENOL FORMUL JPN C21 H18 Cl2 O2 RESIDUE JPR 49 CONECT CL1 1 C4 CONECT C1 4 C2 H11 H12 H13A CONECT N1 3 C7 C8 HN1 CONECT O1 1 C8 CONECT S1 2 C10 C11 CONECT C2 3 C1 C3 C4 CONECT N2 3 C8 C9 HN2 CONECT O2 2 C12 C15 CONECT C3 3 C2 C5 H3 CONECT N3 3 C16 C17 C18 CONECT C4 3 CL1 C2 C6 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C7 H6 CONECT C7 3 N1 C5 C6 CONECT C8 3 N1 O1 N2 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 S1 C9 H101 H102 CONECT C11 4 S1 C12 H111 H112 CONECT C12 3 O2 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 O2 C14 C16 CONECT C16 4 N3 C15 H161 H162 CONECT C17 4 N3 H171 H172 H173 CONECT C18 4 N3 H181 H182 H183 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET JPR 49 HETNAM JPR 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)m HETNAM 2 JPR ethyl]-2-furyl}methyl)thio]ethyl}urea FORMUL JPR C18 H24 Cl1 N3 O2 S1 RESIDUE JS4 106 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 H5 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H4 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 H61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 H3 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 C63 CONECT C33 4 C23 C43 O33 H33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 C43 O53 H531 H532 CONECT O33 2 C33 C14 CONECT O53 2 C53 H53 CONECT C63 4 O23 C73 H631 H632 CONECT C73 4 C63 N73 H731 H732 CONECT N73 3 C73 C83 H73 CONECT C83 4 N73 C15 H831 H832 CONECT C15 4 C83 C25 H151 H152 CONECT C25 4 C15 N25 H11A H12A CONECT N25 3 C25 H251 H252 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 H2 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 H1 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H641 H642 CONECT N64 3 C64 H21A H22 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT H5 1 O31 CONECT H41 1 C41 CONECT H4 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H3 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H53 1 O53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H73 1 N73 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H11A 1 C25 CONECT H12A 1 C25 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT H2 1 O34 CONECT H44 1 C44 CONECT H1 1 O44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H21A 1 N64 CONECT H22 1 N64 END HET JS4 106 HETSYN JS4 2"-O-[N-(3-(AMINOPROPYL)2-AMINOETHYL]PAROMOMYCIN; O-2-A HETSYN 2 JS4 MINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6-DIAM HETSYN 3 JS4 INO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-2-O-(2 HETSYN 4 JS4 -(1,3-DIAMINOPROPYL)-ETHYL)-RIBOFURANOSYL-(1,5)-2-DEOXY HETSYN 5 JS4 -D-STREPTAMINE HETNAM JS4 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5 HETNAM 2 JS4 S)-4-(2-(3-AMINOPROPYLAMINO)ETHOXY)-5-((1R,2R,3S,5R,6S) HETNAM 3 JS4 -3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-DIHYDROXY- HETNAM 4 JS4 6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROX HETNAM 5 JS4 YCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLO HETNAM 6 JS4 XY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL FORMUL JS4 C28 H57 N7 O14 RESIDUE JS5 113 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 H3 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H2 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 H61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 H1 CONECT C13 4 O52 O13 C23 H13 CONECT O13 2 C13 C43 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 C63 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C14 CONECT C43 4 O13 C33 C53 H43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C53 H53 CONECT C63 4 O23 C73 H631 H632 CONECT C73 4 C63 N73 H731 H732 CONECT N73 3 C73 C83 H73 CONECT C83 4 N73 C15 H831 H832 CONECT C15 4 C83 C25 C55 H15 CONECT C25 4 C15 N25 H251 H252 CONECT N25 3 C25 C35 H25 CONECT C35 4 N25 C45 H351 H352 CONECT C45 4 C35 C55 H451 H452 CONECT C55 4 C15 C45 H551 H552 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 H4 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 H5 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H11A H12A CONECT N64 3 C64 H641 H642 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT H3 1 O31 CONECT H41 1 C41 CONECT H2 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H1 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H53 1 O53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H73 1 N73 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H15 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H25 1 N25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT H4 1 O34 CONECT H44 1 C44 CONECT H5 1 O44 CONECT H54 1 C54 CONECT H11A 1 C64 CONECT H12A 1 C64 CONECT H641 1 N64 CONECT H642 1 N64 END HET JS5 113 HETSYN JS5 2"-O-[N-(3-(AMINOMETHYL)-PYRIDINE)-2-AMINOETHYL]PAROMOM HETSYN 2 JS5 YCIN; O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O- HETSYN 3 JS5 [O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BE HETSYN 4 JS5 TA-D-2-O-(3-ETHYLAMINOMETHYL)-PYRIDYL-(1,5)]-2-DEOXY-D- HETSYN 5 JS5 STREPTAMINE HETNAM JS5 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5 HETNAM 2 JS5 S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)- HETNAM 3 JS5 3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-P HETNAM 4 JS5 YRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL) HETNAM 5 JS5 -4-(2-((R)-PIPERIDIN-3-YLMETHYLAMINO)ETHOXY)-TETRAHYDRO HETNAM 6 JS5 FURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL FORMUL JS5 C31 H61 N7 O14 RESIDUE JST 32 CONECT S1 2 C8 C9 CONECT CL1 1 C3 CONECT N1 2 N2 C7 CONECT N2 3 N1 C9 HN2 CONECT N3 2 C9 C10 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 CL1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 N1 C6 C8 CONECT C8 4 S1 C7 H82 H81 CONECT C9 3 S1 N2 N3 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 H131 H132 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET JST 32 HETSYN JST N-ALLYL-5-(4-CHLORO-PHENYL)-6H-1,3,4-THIADIAZIN-2-AMINE HETNAM JST BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIA HETNAM 2 JST DIAZIN-2-YLIDENE]-AMINE FORMUL JST C13 H14 Cl1 N3 S1 RESIDUE JTP 63 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 N3 C30 C33 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O29 CONECT C5 3 C4 C6 C28 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C21 CONECT C9 3 C8 N10 C28 CONECT N10 3 C9 C11 C20 CONECT C11 3 N10 C12 C21 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 O18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 2 C13 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 N10 C19 H201 H202 CONECT C21 3 C8 C11 C22 CONECT C22 4 C21 C23 C27 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C22 C26 H271 H272 CONECT C28 3 C5 C9 H28 CONECT O29 1 C4 CONECT C30 3 C2 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 H32 CONECT C33 4 C2 H331 H332 H333 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H28 1 C28 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 O32 END HET JTP 63 HETSYN JTP 2-[(12-CYCLOHEXYL-6,7-DIHYDRO-5-OXA-7A-AZA-DIBENZO[A,E] HETSYN 2 JTP AZULENE-9-CARBONYL)-AMINO]-2-METHYL-PROPIONIC ACID HETNAM JTP N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZ HETNAM 2 JTP EPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE FORMUL JTP C27 H30 N2 O4 RESIDUE JW5 38 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 HO7 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3T CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O3P O2P CONECT O1P 1 P CONECT O3P 2 P HOP3 CONECT O2P 2 P HOP2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO7 1 O7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP3 1 O3P CONECT HOP2 1 O2P END HET JW5 38 HETNAM JW5 6-(HYDROXYMETHYL)URIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL JW5 C10 H15 N2 O10 P1 RESIDUE JY 68 CONECT O2 2 C3 HO21 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C27 H221 H222 CONECT C23 3 C24 C28 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 O1 CONECT C26 3 C25 C27 H261 CONECT C27 3 C22 C26 C28 CONECT C28 3 C23 C27 H281 CONECT O1 2 C25 HO11 CONECT HO21 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H281 1 C28 CONECT HO11 1 O1 END HET JY 68 HETSYN JY 22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3 HETNAM JY 3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHY HETNAM 2 JY LIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL FORMUL JY C28 H38 O2 RESIDUE K 1 END HET K 1 HETNAM K POTASSIUM ION FORMUL K K1 1+ RESIDUE K01 46 CONECT O21 1 C15 CONECT C15 3 O21 C16 N14 CONECT C16 3 C15 S17 C20 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C16 C19 H20 CONECT N14 3 C15 C13 HN14 CONECT C13 3 N14 S12 C5 CONECT S12 2 C13 C7 CONECT C7 3 S12 C6 C8 CONECT C6 3 C7 C11 C5 CONECT C11 4 C6 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C7 C9 H81 H82 CONECT C5 3 C13 C6 C4 CONECT C4 3 C5 O22 N3 CONECT O22 1 C4 CONECT N3 3 C4 C2 C23 CONECT C2 4 N3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT C23 4 N3 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN14 1 N14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET K01 46 HETNAM K01 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAH HETNAM 2 K01 YDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE FORMUL K01 C18 H22 N2 O2 S2 RESIDUE K02 49 CONECT O1 1 C13 CONECT C13 3 O1 C14 N2 CONECT C14 3 C13 S2 C17 CONECT S2 2 C14 C15 CONECT C15 3 S2 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C14 C16 H17 CONECT N2 3 C13 C12 H2 CONECT C12 3 N2 S1 C4 CONECT S1 2 C12 C6 CONECT C6 3 S1 C5 C7 CONECT C5 3 C6 C11 C4 CONECT C11 4 C5 C9 H111 H112 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C8 4 C9 C7 H8C1 H8C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C4 3 C12 C5 C3 CONECT C3 3 C4 O2 N1 CONECT O2 1 C3 CONECT N1 3 C3 C2 C18 CONECT C2 4 N1 C1 H2C1 H2C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C18 4 N1 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H2 1 N2 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET K02 49 HETNAM K02 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMI HETNAM 2 K02 NO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE FORMUL K02 C19 H24 N2 O2 S2 RESIDUE K03 52 CONECT O12 1 C11 CONECT C11 3 O12 C13 N10 CONECT C13 3 C11 S17 C14 CONECT S17 2 C13 C16 CONECT C16 3 S17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT N10 3 C11 C9 H10 CONECT C9 3 N10 S18 C8 CONECT S18 2 C9 C19 CONECT C19 3 S18 C26 C20 CONECT C26 3 C19 C25 C8 CONECT C25 4 C26 C22 H251 H252 CONECT C22 4 C25 C24 C23 C21 CONECT C24 4 C22 H241 H242 H243 CONECT C23 4 C22 H231 H232 H233 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C19 C21 H201 H202 CONECT C8 3 C9 C26 C6 CONECT C6 3 C8 O7 N3 CONECT O7 1 C6 CONECT N3 3 C6 C4 C2 CONECT C4 4 N3 C5 H4C1 H4C2 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT C2 4 N3 C1 H2C1 H2C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT H10 1 N10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET K03 52 HETNAM K03 N,N-DIETHYL-5,5-DIMETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4 HETNAM 2 K03 ,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE FORMUL K03 C20 H26 N2 O2 S2 RESIDUE K05 41 CONECT N1 2 N2 C11 CONECT N2 3 N1 C3 HN2 CONECT C3 3 N2 O3 C1' CONECT O3 1 C3 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' OH4 CONECT C4' 3 C3' C5' OH3 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT OH3 2 C4' HOH3 CONECT OH4 2 C3' HOH4 CONECT C11 3 N1 C12 H112 CONECT C12 3 C11 C13 C29 CONECT C13 3 C12 O13 C14 CONECT O13 2 C13 C10 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C25 H15 CONECT C25 3 C15 C16 C29 CONECT C16 3 C25 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C29 H19 CONECT C29 3 C12 C25 C19 CONECT C10 4 O13 H101 H102 H103 CONECT HN2 1 N2 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HOH3 1 OH3 CONECT HOH4 1 OH4 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET K05 41 HETNAM K05 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLE HETNAM 2 K05 NE]BENZOHYDRAZIDE FORMUL K05 C19 H16 N2 O4 RESIDUE K10 46 CONECT N1 3 C1 HN11 HN12 CONECT C1 3 N1 N2 C4 CONECT N2 2 C1 C2 CONECT C2 3 N2 N3 H2 CONECT N3 2 C2 C3 CONECT C3 3 N3 C4 N5 CONECT C4 3 C1 C3 C5 CONECT C5 3 C4 N4 C10 CONECT N4 2 C5 N5 CONECT N5 3 C3 N4 C6 CONECT C6 4 N5 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT C10 4 C5 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C13 H181 H182 H183 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET K10 46 HETNAM K10 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]P HETNAM 2 K10 YRIMIDIN-4-AMINE FORMUL K10 C18 H23 N5 RESIDUE K17 15 CONECT BR3 1 C3 CONECT C3 3 BR3 C2 C7 CONECT C2 3 C3 BR2 C1 CONECT BR2 1 C2 CONECT C7 3 C3 N8 C6 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N5 H9 CONECT N5 2 C9 C6 CONECT C6 3 C7 N5 C4 CONECT C4 3 C6 BR4 C1 CONECT BR4 1 C4 CONECT C1 3 C2 C4 BR1 CONECT BR1 1 C1 CONECT HN8 1 N8 CONECT H9 1 C9 END HET K17 15 HETNAM K17 4,5,6,7-TETRABROMO-BENZIMIDAZOLE FORMUL K17 C7 H2 Br4 N2 RESIDUE K1R 32 CONECT N1 3 CA1 H1N1 H1N2 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 SAG HG11 HG12 CONECT OE1 1 SAG CONECT N2 3 CA2 H2N1 H2N2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 O21 CONECT SAG 3 CG1 OE1 NAF CONECT NAF 3 SAG SG2 HA CONECT O2 1 C2 CONECT O21 2 C2 HO' CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 NAF CB2 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT HA1 1 CA1 CONECT H11 1 O11 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HA2 1 CA2 CONECT HA 1 NAF CONECT HO' 1 O21 CONECT HB21 1 CB2 CONECT HB22 1 CB2 END HET K1R 32 HETSYN K1R N-THIOSULFOXIMIDE HETNAM K1R (2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}AMI HETNAM 2 K1R NO)SULFINYL]BUTANOIC ACID FORMUL K1R C7 H15 N3 O5 S2 RESIDUE K21 62 CONECT C1 3 C2 C6 O58 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 S14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C3 N11 H101 H102 CONECT N11 3 C10 C12 C21 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 S14 H131 H132 CONECT S14 2 C4 C13 CONECT C21 3 N11 C22 O23 CONECT C22 4 C21 C24 H221 H222 CONECT O23 1 C21 CONECT C24 4 C22 N27 H241 H242 CONECT N27 3 C24 C30 C34 CONECT C30 4 N27 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 C43 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 N27 C33 H341 H342 CONECT C43 4 C32 C52 H431 H432 CONECT C45 3 C48 C52 H45 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C43 C45 C51 CONECT O58 2 C1 C59 CONECT C59 4 O58 H591 H592 H593 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H45 1 C45 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 END HET K21 62 HETSYN K21 K201 HETNAM K21 4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3, HETNAM 2 K21 4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE FORMUL K21 C25 H32 N2 O2 S1 RESIDUE K22 16 CONECT BR1 1 C5 CONECT C5 3 BR1 C2 C7 CONECT C2 3 C5 BR2 C3 CONECT BR2 1 C2 CONECT C7 3 C5 N14 C8 CONECT N14 3 C7 C13 H14 CONECT C13 3 N14 S10 N6 CONECT S10 1 C13 CONECT N6 3 C13 C8 H6 CONECT C8 3 C7 N6 C4 CONECT C4 3 C8 BR4 C3 CONECT BR4 1 C4 CONECT C3 3 C2 C4 BR3 CONECT BR3 1 C3 CONECT H6 1 N6 CONECT H14 1 N14 END HET K22 16 HETNAM K22 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-THIONE FORMUL K22 C7 H2 Br4 N2 S1 RESIDUE K25 23 CONECT C2 3 C3 C5 BR1 CONECT C3 3 C2 C4 BR9 CONECT C4 3 C3 C8 BR10 CONECT C5 3 C2 C7 BR11 CONECT N6 3 C8 C13 HN6 CONECT C7 3 C5 C8 N14 CONECT C8 3 C4 N6 C7 CONECT C13 3 N6 N14 N15 CONECT N14 2 C7 C13 CONECT N15 3 C13 C16 C17 CONECT C16 4 N15 H161 H162 H163 CONECT C17 4 N15 H171 H172 H173 CONECT BR1 1 C2 CONECT BR9 1 C3 CONECT BR10 1 C4 CONECT BR11 1 C5 CONECT HN6 1 N6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET K25 23 HETSYN K25 DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMI HETSYN 2 K25 NE HETNAM K25 4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE FORMUL K25 C9 H7 Br4 N3 RESIDUE K2C 37 CONECT C7 4 N6 C22 H71 H72 CONECT N6 3 C7 C5 HN6 CONECT C22 3 C7 C21 C23 CONECT C21 3 C22 C18 C20 CONECT C18 3 C21 N12 C17 CONECT N12 3 C18 C19 HN12 CONECT C19 3 N12 C20 C11 CONECT C20 3 C21 C19 C8 CONECT C8 3 C20 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C19 C10 H11 CONECT O24 1 C5 CONECT C5 3 N6 O24 C23 CONECT C23 3 C22 C5 C16 CONECT C16 3 C23 C17 C15 CONECT C17 3 C18 C16 N13 CONECT N13 3 C17 C14 HN13 CONECT C14 3 N13 C15 C1 CONECT C15 3 C16 C14 C4 CONECT C4 3 C15 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C14 C2 H1 CONECT H71 1 C7 CONECT HN12 1 N12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN6 1 N6 CONECT H72 1 C7 END HET K2C 37 HETNAM K2C 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carb HETNAM 2 K2C azol-5-one FORMUL K2C C20 H13 N3 O1 RESIDUE K32 16 CONECT BR1 1 C5 CONECT C5 3 BR1 C2 C7 CONECT C2 3 C5 BR2 C3 CONECT BR2 1 C2 CONECT C7 3 C5 N14 C8 CONECT N14 3 C7 C13 H14 CONECT C13 3 N14 O10 N6 CONECT O10 1 C13 CONECT N6 3 C13 C8 H6 CONECT C8 3 C7 N6 C4 CONECT C4 3 C8 BR3 C3 CONECT BR3 1 C4 CONECT C3 3 C2 C4 BR4 CONECT BR4 1 C3 CONECT H14 1 N14 CONECT H6 1 N6 END HET K32 16 HETNAM K32 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE FORMUL K32 C7 H2 Br4 N2 O1 RESIDUE K37 19 CONECT C1 3 C2 C4 BR11 CONECT C2 3 C1 C3 BR12 CONECT C3 3 C2 C7 BR13 CONECT C4 3 C1 C6 BR10 CONECT N5 3 C6 C9 HN5 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 2 C7 C9 CONECT C9 3 N5 N8 S CONECT S 2 C9 C11 CONECT C11 4 S H111 H112 H113 CONECT BR10 1 C4 CONECT BR11 1 C1 CONECT BR12 1 C2 CONECT BR13 1 C3 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET K37 19 HETSYN K37 S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE HETNAM K37 4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE FORMUL K37 C8 H4 Br4 N2 S1 RESIDUE K44 24 CONECT C1 3 C2 C4 BR11 CONECT C2 3 C1 C3 BR12 CONECT C3 3 C2 C7 BR13 CONECT C4 3 C1 C6 BR10 CONECT N5 2 C6 C9 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 3 C7 C9 C12 CONECT C9 3 N5 N8 N10 CONECT N10 3 C9 C11 C14 CONECT C11 4 N10 H111 H112 H113 CONECT C12 4 N8 C14 H121 H122 CONECT C14 4 N10 C12 H141 H142 CONECT BR10 1 C4 CONECT BR11 1 C1 CONECT BR12 1 C2 CONECT BR13 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET K44 24 HETSYN K44 N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMI HETSYN 2 K44 DAZOLE HETNAM K44 5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2- HETNAM 2 K44 A]BENZIMIDAZOLE FORMUL K44 C10 H7 Br4 N3 RESIDUE K57 74 CONECT C1 3 C2 C6 H36 CONECT C2 3 C1 C3 H37 CONECT C3 3 C2 C4 H38 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 O33 CONECT C7 4 C5 H32 H33 H34 CONECT C8 3 C4 N9 O34 CONECT N9 3 C8 C10 H31 CONECT C10 4 N9 C11 C12 H23 CONECT C11 4 C10 C19 H24 H25 CONECT C12 4 C10 C13 O25 H22 CONECT C13 3 C12 N14 O26 CONECT N14 3 C13 C15 C18 CONECT C15 4 N14 C16 C29 H11 CONECT C16 4 C15 S17 C27 C28 CONECT S17 2 C16 C18 CONECT C18 4 N14 S17 H19 H20 CONECT C19 3 C11 C20 C24 CONECT C20 3 C19 C21 H30 CONECT C21 3 C20 C22 H29 CONECT C22 3 C21 C23 H28 CONECT C23 3 C22 C24 H27 CONECT C24 3 C19 C23 H26 CONECT O25 2 C12 H21 CONECT O26 1 C13 CONECT C27 4 C16 H13 H14 H15 CONECT C28 4 C16 H16 H17 H18 CONECT C29 3 C15 N30 O32 CONECT N30 3 C29 C31 H10 CONECT C31 4 N30 C35 C67 C71 CONECT O32 1 C29 CONECT O33 2 C6 H35 CONECT O34 1 C8 CONECT C35 4 C31 H7 H8 H9 CONECT C67 4 C31 H1 H2 H3 CONECT C71 4 C31 H4 H5 H6 CONECT H36 1 C1 CONECT H37 1 C2 CONECT H38 1 C3 CONECT H32 1 C7 CONECT H33 1 C7 CONECT H34 1 C7 CONECT H31 1 N9 CONECT H23 1 C10 CONECT H24 1 C11 CONECT H25 1 C11 CONECT H22 1 C12 CONECT H11 1 C15 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H30 1 C20 CONECT H29 1 C21 CONECT H28 1 C22 CONECT H27 1 C23 CONECT H26 1 C24 CONECT H21 1 O25 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H10 1 N30 CONECT H35 1 O33 CONECT H7 1 C35 CONECT H8 1 C35 CONECT H9 1 C35 CONECT H1 1 C67 CONECT H2 1 C67 CONECT H3 1 C67 CONECT H4 1 C71 CONECT H5 1 C71 CONECT H6 1 C71 END HET K57 74 HETSYN K57 KNI-577, (R)-N-TERT-BUTYL-3-[(2S,3S)-2-HYDROXY-3-(3-HYD HETSYN 2 K57 ROXY-2-METHYLBENZOYL)AMINO-4-PHENYLBUTANOYL]-5,5-DIMETH HETSYN 3 K57 YL-1,3-THIAZOLIDINE-4-CARBOXAMIDE HETNAM K57 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN HETNAM 2 K57 YL-BUTYRYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID HETNAM 3 K57 TERT-BUTYLAMIDE FORMUL K57 C28 H37 N3 O5 S1 RESIDUE K64 78 CONECT C1 3 C2 C6 H33 CONECT C2 3 C1 C3 H32 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 O60 CONECT C9 4 C5 H35 H36 H37 CONECT C13 3 C4 N14 O62 CONECT N14 3 C13 C15 H30 CONECT C15 4 N14 C16 C17 H22 CONECT C16 4 C15 C27 H23 H24 CONECT C17 3 C15 C19 O41 CONECT C19 4 C17 N20 O44 H20 CONECT N20 3 C19 C21 C24 CONECT C21 4 N20 C22 C53 H11 CONECT C22 4 C21 S23 C45 C49 CONECT S23 2 C22 C24 CONECT C24 4 N20 S23 H12 H13 CONECT C27 3 C16 C30 C34 CONECT C30 3 C27 C31 H25 CONECT C31 3 C30 C32 H26 CONECT C32 3 C31 C33 H27 CONECT C33 3 C32 C34 H28 CONECT C34 3 C27 C33 H29 CONECT O41 1 C17 CONECT O44 2 C19 H21 CONECT C45 4 C22 H14 H15 H16 CONECT C49 4 C22 H17 H18 H19 CONECT C53 3 C21 N55 O57 CONECT N55 3 C53 C56 H10 CONECT C56 4 N55 C63 H8 H9 CONECT O57 1 C53 CONECT O60 2 C6 H34 CONECT O62 1 C13 CONECT C63 3 C56 C66 C70 CONECT C66 3 C63 C67 H7 CONECT C67 3 C66 C68 H6 CONECT C68 3 C67 C69 H5 CONECT C69 3 C68 C70 H4 CONECT C70 3 C63 C69 C75 CONECT C75 4 C70 H1 H2 H3 CONECT H33 1 C1 CONECT H32 1 C2 CONECT H31 1 C3 CONECT H35 1 C9 CONECT H36 1 C9 CONECT H37 1 C9 CONECT H30 1 N14 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H20 1 C19 CONECT H11 1 C21 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H21 1 O44 CONECT H14 1 C45 CONECT H15 1 C45 CONECT H16 1 C45 CONECT H17 1 C49 CONECT H18 1 C49 CONECT H19 1 C49 CONECT H10 1 N55 CONECT H8 1 C56 CONECT H9 1 C56 CONECT H34 1 O60 CONECT H7 1 C66 CONECT H6 1 C67 CONECT H5 1 C68 CONECT H4 1 C69 CONECT H1 1 C75 CONECT H2 1 C75 CONECT H3 1 C75 END HET K64 78 HETSYN K64 (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROX HETSYN 2 K64 Y-2-METHYLBENZOYL) AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL HETSYN 3 K64 -1,3-THIAZOLIDINE-4-CARBOXAMIDE HETNAM K64 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN HETNAM 2 K64 YL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACI HETNAM 3 K64 D 2-METHYL-BENZYLAMIDE FORMUL K64 C32 H37 N3 O5 S1 RESIDUE KAB 142 CONECT O5 2 C7 HO2 CONECT C7 4 O5 C6 C8 H7 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C36 C4 H5 CONECT C36 4 C5 H361 H362 H363 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 C48 CONECT C48 4 O3 N1 O4 H48 CONECT N1 3 C48 HN11 HN12 CONECT O4 2 C48 HO1 CONECT C2 4 C3 C1 H21 H22A CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C24 CONECT C8 4 C7 C37 C9 H8 CONECT C37 4 C8 H371 H372 H373 CONECT C9 4 C8 O6 C10 H9 CONECT O6 2 C9 C47 CONECT C47 4 O6 H471 H472 H473 CONECT C10 3 C9 C11 N2 CONECT C11 3 C10 O7 H111 CONECT O7 2 C11 C12 CONECT N2 2 C10 C12 CONECT C12 3 O7 N2 C13 CONECT C13 3 C12 C14 N3 CONECT C14 3 C13 O8 H14 CONECT O8 2 C14 C15 CONECT N3 2 C13 C15 CONECT C15 3 O8 N3 C16 CONECT C16 3 C15 N4 C17 CONECT N4 2 C16 C18 CONECT C17 3 C16 O9 H17 CONECT O9 2 C17 C18 CONECT C18 3 N4 O9 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 O10 C23 H22 CONECT O10 2 C22 C46 CONECT C46 4 O10 H461 H462 H463 CONECT C23 4 C22 C38 C24 H23 CONECT C38 4 C23 H381 H382 H383 CONECT C24 4 O2 C23 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O11 C27 H26 CONECT O11 2 C26 C45 CONECT C45 4 O11 H451 H452 H453 CONECT C27 4 C26 C39 C28 H27 CONECT C39 4 C27 H391 H392 H393 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 O12 C31 CONECT O12 1 C30 CONECT C31 4 C30 C40 C32 H31 CONECT C40 4 C31 H401 H402 H403 CONECT C32 4 C31 O13 C33 H32 CONECT O13 2 C32 C44 CONECT C44 4 O13 H441 H442 H443 CONECT C33 4 C32 C41 C34 H33 CONECT C41 4 C33 H411 H412 H413 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N5 H35 CONECT N5 3 C35 C43 C42 CONECT C43 4 N5 H431 H432 H433 CONECT C42 4 N5 O14 H421 H422 CONECT O14 2 C42 HO3 CONECT H7 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H48 1 C48 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H8 1 C8 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H9 1 C9 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H111 1 C11 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H23 1 C23 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H27 1 C27 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H32 1 C32 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H33 1 C33 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HO1 1 O4 CONECT HO2 1 O5 CONECT HO3 1 O14 END HET KAB 142 HETNAM KAB KABIRAMIDE C FORMUL KAB C48 H75 N5 O14 RESIDUE KAG 48 CONECT OP3 2 P HO1 CONECT OP1 2 P HO2 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' C1' H2'' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N3 N1 N2 CONECT N2 3 C2 C1A H2 CONECT C1A 4 N2 C1M C2B H1A CONECT C1M 4 C1A H1M H2M H3M CONECT C2B 4 C1A C3G H2B H1B CONECT C3G 3 C2B O2G H3G CONECT O2G 1 C3G CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H1A 1 C1A CONECT H1M 1 C1M CONECT H2M 1 C1M CONECT H3M 1 C1M CONECT H2B 1 C2B CONECT H1B 1 C2B CONECT H3G 1 C3G CONECT HO1 1 OP3 CONECT HO2 1 OP1 CONECT HO3 1 O3' END HET KAG 48 HETNAM KAG 2'-DEOXY-N-[(1S)-1-METHYL-3-OXOPROPYL]GUANOSINE 5'-PHOS HETNAM 2 KAG PHATE FORMUL KAG C14 H20 N5 O8 P1 RESIDUE KAH 23 CONECT C4 4 C5 C3 OXT H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 HN51 HN52 CONECT C6 4 C5 HC1 HC2 HC3 CONECT C3 4 C4 C2 HC31 HC32 CONECT C2 4 C3 C1 HC21 HC22 CONECT C1 3 C2 O1 OH1 CONECT O1 2 C1 H1 CONECT OH1 1 C1 CONECT OXT 2 C4 HXT CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HC1 1 C6 CONECT HC2 1 C6 CONECT HC3 1 C6 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H1 1 O1 CONECT HXT 1 OXT END HET KAH 23 HETSYN KAH 4-KETO-5-AMINO-HEXANOIC ACID HETNAM KAH 5-AMINO-4-HYDROXYHEXANOIC ACID FORMUL KAH C6 H13 N1 O3 RESIDUE KAI 30 CONECT N 3 CD CA HN1 CONECT CD 4 N CG HD1 HD2 CONECT CD1 3 CG2 HD11 HD12 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT CA 4 N CB C HA CONECT CB 4 CA CB1 CG HB CONECT CB1 4 CB CG1 HB11 HB12 CONECT CG 4 CD CB CG2 HG CONECT CG1 3 CB1 OD1 OD2 CONECT CG2 3 CD1 CD2 CG CONECT C 3 CA O OXT CONECT O 1 C CONECT OD1 2 CG1 HOD1 CONECT OD2 1 CG1 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HA 1 CA CONECT HB 1 CB CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG 1 CG CONECT HOD1 1 OD1 CONECT HXT 1 OXT END HET KAI 30 HETSYN KAI KAINATE HETNAM KAI 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE FORMUL KAI C10 H15 N1 O4 RESIDUE KAM 55 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 HA21 HA22 HA23 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N9C H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 HC6 CONECT C5A 4 C5 OP4 HA51 HA52 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N9C 3 C4A C8C HNC9 CONECT C9C 4 C8C HC91 HC92 HC93 CONECT C8C 4 N9C C9C C7C HC8 CONECT C7C 3 C8C O7C C6C CONECT O7C 1 C7C CONECT C6C 4 C7C C5C HC61 HC62 CONECT C5C 4 C6C C4C HC51 HC52 CONECT C4C 4 C5C C3C HC41 HC42 CONECT C3C 4 C4C C2C HC31 HC32 CONECT C2C 4 C3C C1C HC21 HC22 CONECT C1C 3 C2C O1C O2C CONECT O1C 2 C1C HOC1 CONECT O2C 1 C1C CONECT HA21 1 C2A CONECT HA22 1 C2A CONECT HA23 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HC6 1 C6 CONECT HA51 1 C5A CONECT HA52 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HNC9 1 N9C CONECT HC91 1 C9C CONECT HC92 1 C9C CONECT HC93 1 C9C CONECT HC8 1 C8C CONECT HC61 1 C6C CONECT HC62 1 C6C CONECT HC51 1 C5C CONECT HC52 1 C5C CONECT HC41 1 C4C CONECT HC42 1 C4C CONECT HC31 1 C3C CONECT HC32 1 C3C CONECT HC21 1 C2C CONECT HC22 1 C2C CONECT HOC1 1 O1C END HET KAM 55 HETSYN KAM N-PYRIDOXYL-7-KETO-8-AMINOPELARGONIC ACID-5'-MONOPHOSPH HETSYN 2 KAM ATE HETNAM KAM N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL-5 HETNAM 2 KAM -PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE] FORMUL KAM C17 H27 N2 O8 P1 RESIDUE KAN 69 CONECT C1 4 C2 O5 O9 H1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 C5 O8 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 N1 H61 H62 CONECT C7 4 C8 C12 N3 H7 CONECT C8 4 C7 C9 O11 H8 CONECT C9 4 C8 C10 O10 H9 CONECT C10 4 C9 C11 O9 H10 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C7 C11 H121 H122 CONECT C13 4 C14 O11 O12 H13 CONECT C14 4 C13 C15 O13 H14 CONECT C15 4 C14 C16 N4 H15 CONECT C16 4 C15 C17 O14 H16 CONECT C17 4 C16 C18 O12 H17 CONECT C18 4 C17 O15 H181 H182 CONECT N1 3 C6 HN11 HN12 CONECT N2 3 C11 HN21 HN22 CONECT N3 3 C7 HN31 HN32 CONECT N4 3 C15 HN41 HN42 CONECT O5 2 C1 C5 CONECT O6 2 C2 HO6 CONECT O7 2 C3 HO7 CONECT O8 2 C4 HO8 CONECT O9 2 C1 C10 CONECT O10 2 C9 HO1 CONECT O11 2 C8 C13 CONECT O12 2 C13 C17 CONECT O13 2 C14 HO3 CONECT O14 2 C16 HO4 CONECT O15 2 C18 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO1 1 O10 CONECT HO3 1 O13 CONECT HO4 1 O14 CONECT HO5 1 O15 END HET KAN 69 HETNAM KAN KANAMYCIN A FORMUL KAN C18 H36 N4 O11 RESIDUE KAP 30 CONECT CA 4 C CB HA2 HA1 CONECT C 3 CA OI1 OI2 CONECT OI1 2 C HO1 CONECT OI2 1 C CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB CD HG2 HG1 CONECT CD 4 CG CE HD2 HD1 CONECT CE 4 CD CZ HE2 HE1 CONECT CZ 3 CE CH O CONECT CH 4 CZ CS N HH CONECT CS 4 CH HS3 HS2 HS1 CONECT O 1 CZ CONECT N 3 CH H1 H2 CONECT HA2 1 CA CONECT HA1 1 CA CONECT HO1 1 OI1 CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HD2 1 CD CONECT HD1 1 CD CONECT HE2 1 CE CONECT HE1 1 CE CONECT HH 1 CH CONECT HS3 1 CS CONECT HS2 1 CS CONECT HS1 1 CS CONECT H1 1 N CONECT H2 1 N END HET KAP 30 HETNAM KAP 7-KETO-8-AMINOPELARGONIC ACID FORMUL KAP C9 H17 N1 O3 RESIDUE KAR 115 CONECT O1 1 C11 CONECT C11 3 O1 O2 C10 CONECT O2 2 C11 C9 CONECT C9 4 O2 H91 H92 H93 CONECT C10 4 C11 C12 C13 C8 CONECT C12 3 C10 C14 C18 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 C21 CONECT C18 3 C12 O19 C17 CONECT O19 2 C18 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 N24 CONECT N24 3 C16 C25 C22 CONECT C25 4 N24 H251 H252 H253 CONECT C22 4 N24 C21 C26 H22 CONECT C21 4 C15 C22 C23 C27 CONECT C23 4 C21 C31 H231 H232 CONECT C27 4 C21 N30 C29 H27 CONECT N30 3 C27 C34 C31 CONECT C34 4 N30 C33 H341 H342 CONECT C31 4 C23 N30 H311 H312 CONECT C29 4 C27 C32 C35 C28 CONECT C32 3 C29 C33 H32 CONECT C33 3 C34 C32 H33 CONECT C35 4 C29 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT C26 4 C22 C83 C28 O61 CONECT C83 3 C26 O4 N85 CONECT O4 1 C83 CONECT C28 4 C29 C26 H281 H282 CONECT O61 2 C26 C24 CONECT C24 3 O61 O3 N85 CONECT O3 1 C24 CONECT N85 3 C83 C24 C19 CONECT C19 4 N85 C30 H191 H192 CONECT C30 4 C19 CL1 H301 H302 CONECT CL1 1 C30 CONECT C13 4 C10 C41 H131 H132 CONECT C41 4 C13 C91 C92 H41 CONECT C91 4 C41 N48 H911 H912 CONECT C92 4 C41 C46 H921 H922 CONECT C46 4 C92 O10 C94 C95 CONECT O10 2 C46 H10 CONECT C94 4 C46 C45 H941 H942 CONECT C45 4 C94 H451 H452 H453 CONECT C95 4 C46 N48 H951 H952 CONECT N48 3 C91 C95 C90 CONECT C90 4 N48 C89 H901 H902 CONECT C89 4 C90 C7 H891 H892 CONECT C7 3 C89 C3 C8 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT N9 3 C4 C8 HN9 CONECT C8 3 C10 C7 N9 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H17 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H27 1 C27 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H41 1 C41 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H10 1 O10 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H901 1 C90 CONECT H902 1 C90 CONECT H891 1 C89 CONECT H892 1 C89 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 END HET KAR 115 HETNAM KAR 3"-(BETA-CHLOROETHYL)-2",4"-DIOXO-3, 5"-SPIRO-OXAZOLIDI HETNAM 2 KAR NO-4-DEACETOXY-VINBLASTINE FORMUL KAR C46 H56 Cl1 N5 O7 RESIDUE KBG 22 CONECT OAK 2 CAJ HOAK CONECT CAJ 4 OAK CAI CAD HAJ CONECT CAI 4 CAJ OAL CAH HAI CONECT OAL 2 CAI HOAL CONECT CAH 3 CAI OAG CAB CONECT OAG 1 CAH CONECT CAB 4 CAH OAA OAC HAB CONECT OAA 2 CAB HOAA CONECT OAC 2 CAB CAD CONECT CAD 4 CAJ OAC CAE HAD CONECT CAE 4 CAD OAF HAE1 HAE2 CONECT OAF 2 CAE HOAF CONECT HOAK 1 OAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HOAL 1 OAL CONECT HAB 1 CAB CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HOAF 1 OAF END HET KBG 22 HETSYN KBG BETA-D-ARABINO-HEXOPYRANOS-2-ULOSE HETNAM KBG 2-KETO-BETA-D-GLUCOSE FORMUL KBG C6 H10 O6 RESIDUE KCP 39 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' HO4 CONECT O4B 1 C4' CONECT N5 3 C4 C6 H5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9A O9B CONECT O9A 1 C8 CONECT O9B 2 C8 HO9 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO4 1 O4A CONECT H5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO9 1 O9B CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET KCP 39 HETSYN KCP HYDROLYZED CEPHALOTHIN HETNAM KCP 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METH HETNAM 2 KCP YL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL KCP C14 H16 N2 O5 S2 RESIDUE KCQ 26 CONECT OAD 1 CD2 CONECT CD2 3 OAD NAH CG CONECT NAH 3 CD2 CAE HAH CONECT CAE 4 NAH CD1 HAE1 HAE2 CONECT CD1 4 CAE CG HD11 HD12 CONECT CG 4 CD2 CD1 CB HG CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O CMK CONECT O 1 C CONECT CMK 4 C HMK1 HMK2 HMK3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 1 CMK CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HAH 1 NAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HD11 1 CD1 CONECT HD12 1 CD1 END HET KCQ 26 HETNAM KCQ (3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE FORMUL KCQ C8 H14 N2 O2 RESIDUE KCX 27 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CX HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT CX 3 NZ OQ1 OQ2 CONECT OXT 2 C HXT CONECT OQ1 1 CX CONECT OQ2 2 CX HQ2 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HXT 1 OXT CONECT HQ2 1 OQ2 END HET KCX 27 HETNAM KCX LYSINE NZ-CARBOXYLIC ACID FORMUL KCX C7 H14 N2 O4 RESIDUE KDA 37 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT C2 4 C1 C3 O6 O2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT O2 2 C2 C9 CONECT C9 4 O2 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H111 H112 CONECT H1A 1 O1A CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 END HET KDA 37 HETNAM KDA (3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL FORMUL KDA C11 H18 O8 RESIDUE KDF 22 CONECT O1B 2 C1 H1B CONECT C1 4 O1B C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C5 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 C5 H4C1 H4C2 CONECT O5 2 C5 H5 CONECT C6 3 O6A C5 O6B CONECT O6A 2 C6 H6A CONECT C5 4 O2 C4 O5 C6 CONECT O6B 1 C6 CONECT H1B 1 O1B CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 O5 CONECT H6A 1 O6A END HET KDF 22 HETNAM KDF 3-deoxy-alpha-D-erythro-hex-2-ulofuranosonic acid FORMUL KDF C6 H10 O6 RESIDUE KDG 22 CONECT O1B 2 C1 H1B CONECT C1 4 O1B C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 C5 H4C1 H4C2 CONECT O5 1 C5 CONECT C5 3 C4 O5 C6 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 H6A CONECT O6B 1 C6 CONECT H1B 1 O1B CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6A 1 O6A END HET KDG 22 HETNAM KDG 2-KETO-3-DEOXYGLUCONATE FORMUL KDG C6 H10 O6 RESIDUE KDO 30 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT H1B 1 O1B CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 END HET KDO 30 HETNAM KDO 3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID FORMUL KDO C8 H14 O8 RESIDUE KDP 27 CONECT OAH 2 PAP HAH CONECT PAP 4 OAH OAC OAG OAK CONECT OAC 2 PAP HAC CONECT OAG 1 PAP CONECT OAK 2 PAP CAI CONECT CAI 4 OAK CAN HAI1 HAI2 CONECT CAN 4 CAI OAD CAO HAN CONECT OAD 2 CAN HAD CONECT CAO 4 CAN OAE CAJ HAO CONECT OAE 2 CAO HAE CONECT CAJ 4 CAO CAM HAJ1 HAJ2 CONECT CAM 3 CAJ CAL OXT CONECT CAL 3 CAM OAA OAF CONECT OAA 2 CAL HAA CONECT OAF 1 CAL CONECT OXT 1 CAM CONECT HAH 1 OAH CONECT HAC 1 OAC CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAN 1 CAN CONECT HAD 1 OAD CONECT HAO 1 CAO CONECT HAE 1 OAE CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAA 1 OAA END HET KDP 27 HETNAM KDP 2-KETO-DEOXY-GALACTOSE FORMUL KDP C6 H11 O9 P1 RESIDUE KE4 46 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT N4A 3 C4A CA HN4A CONECT CA 4 N4A C CB HA CONECT C 4 CA N5 H1 H2 CONECT N5 3 C HN51 HN52 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN4A 1 N4A CONECT HA 1 CA CONECT H1 1 C CONECT H2 1 C CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET KE4 46 HETNAM KE4 (4R)-5-AMINO-4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)M HETNAM 2 KE4 ETHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID FORMUL KE4 C13 H22 N3 O7 P1 RESIDUE KEF 45 CONECT C14 3 O15 C19 C13 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 H16 CONECT C17 3 C16 C19 H17 CONECT C19 3 C14 C17 H19 CONECT C18 4 O17 H183 H182 H181 CONECT O17 2 C18 N16 CONECT N16 2 O17 C13 CONECT C4' 3 C4 O4A O4B CONECT C3' 4 C3 O3' H3'2 H3'1 CONECT C11 3 C13 N10 O12 CONECT C13 3 C14 N16 C11 CONECT C2 3 C3 S1 H2 CONECT C3 3 C3' C2 C4 CONECT C4 4 C4' C3 N5 H4 CONECT C6 4 C7 N5 S1 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 N5 O9 CONECT N10 3 C11 C7 H10 CONECT N5 3 C4 C6 C8 CONECT O4A 2 C4' H4O CONECT O4B 1 C4' CONECT O12 1 C11 CONECT O9 1 C8 CONECT S1 2 C2 C6 CONECT O3' 2 C3' C31 CONECT C31 3 O3' O31 N31 CONECT O31 1 C31 CONECT N31 3 C31 HN31 HN32 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H3'2 1 C3' CONECT H3'1 1 C3' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H4O 1 O4A CONECT HN31 1 N31 CONECT HN32 1 N31 END HET KEF 45 HETSYN KEF (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYI HETSYN 2 KEF MINO)ACETAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-3-E HETSYN 3 KEF NE-2-CARBOXYLIC ACID; (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2 HETSYN 4 KEF -(2-FURYL)-2-(METHOXYIMINO)ACETAMIDO] CEPH-3-EM-4-CARBO HETSYN 5 KEF XYLIC ACID HETNAM KEF CEFUROXIME (OCT-3-ENE FORM) FORMUL KEF C16 H16 N4 O8 S1 RESIDUE KEG 53 CONECT P1 4 O17 O18 O19 O21 CONECT O1 1 W1 CONECT O2 1 W2 CONECT O5 1 W3 CONECT O6 1 W4 CONECT O7 1 W5 CONECT O8 1 W6 CONECT O9 1 W7 CONECT O10 1 W8 CONECT O11 1 W9 CONECT O12 1 W10 CONECT O13 1 W11 CONECT O14 1 W12 CONECT O17 4 W1 W5 W9 P1 CONECT O18 4 W2 W6 W10 P1 CONECT O19 4 W7 W8 W11 P1 CONECT O21 4 W3 W4 W12 P1 CONECT O23 2 W1 W5 CONECT O24 2 W2 W6 CONECT O25 2 W1 W3 CONECT O26 2 W2 W4 CONECT O27 2 W1 W9 CONECT O28 2 W2 W10 CONECT O29 2 W1 W7 CONECT O30 2 W2 W8 CONECT O31 2 W3 W4 CONECT O32 2 W5 W6 CONECT O33 2 W3 W7 CONECT O34 2 W4 W8 CONECT O35 2 W5 W9 CONECT O36 2 W6 W10 CONECT O37 2 W3 W12 CONECT O38 2 W4 W12 CONECT O39 2 W5 W11 CONECT O40 2 W6 W11 CONECT O41 2 W7 W8 CONECT O42 2 W9 W10 CONECT O43 2 W7 W11 CONECT O44 2 W8 W11 CONECT O45 2 W9 W12 CONECT O46 2 W10 W12 END HET KEG 53 HETNAM KEG 12-TUNGSTOPHOSPHATE FORMUL KEG O40 P1 W12 RESIDUE KET 40 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 2 C4A CA CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N1 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET KET 40 HETSYN KET PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE HETNAM KET 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 KET LMETHYLENE)-AMINO]-SUCCINIC ACID FORMUL KET C12 H16 N2 O9 P1 1+ RESIDUE KEU 68 CONECT O4 2 C21 HO4 CONECT C21 3 O4 O5 C20 CONECT O5 1 C21 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C17 H191 H192 CONECT C17 4 C19 N C18 H17 CONECT N 3 C17 C HN CONECT C 3 N O C14 CONECT O 1 C CONECT C14 3 C C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C16 C10 CONECT C16 3 C11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C10 4 C11 C1 C5 H10 CONECT C1 4 C10 C2 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C9 C7 H4 CONECT C9 3 C4 O1 N3 CONECT O1 1 C9 CONECT N3 3 C9 C8 HN3 CONECT C8 4 N3 N2 N1 H8 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN1 CONECT C7 4 C4 N1 N8 H7 CONECT N8 3 C7 HN61 HN62 CONECT C5 4 C10 OA2 OA1 C6 CONECT OA2 2 C5 HA2 CONECT OA1 2 C5 HA1 CONECT C6 4 C5 F2 F1 F CONECT F2 1 C6 CONECT F1 1 C6 CONECT F 1 C6 CONECT C18 3 C17 O3 O2 CONECT O3 1 C18 CONECT O2 2 C18 HO2 CONECT HO4 1 O4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT HN 1 N CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT HN61 1 N8 CONECT HN62 1 N8 CONECT HA2 1 OA2 CONECT HA1 1 OA1 CONECT HO2 1 O2 END HET KEU 68 HETSYN KEU 10-CF3C(OH)2-DDACTHF, HYDROLYZED FORM OF 10-TRIFLUOROAC HETSYN 2 KEU ETYL-5,10-DIDEAZA-ACYCLIC-5,6,7,8-TETRAHYDROFOLIC ACID HETNAM KEU N-{4-[(1R)-4-[(2R,4R,5S)-2,4-DIAMINO-6-OXOHEXAHYDROPYRI HETNAM 2 KEU MIDIN-5-YL]-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYL)BUTYL HETNAM 3 KEU ]BENZOYL}-D-GLUTAMIC ACID FORMUL KEU C22 H30 F3 N5 O8 RESIDUE KGC 37 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE C11 HZ CONECT C11 4 NZ C13 O30 C12 CONECT C13 3 C11 O15 O14 CONECT O15 1 C13 CONECT O14 2 C13 HO14 CONECT O30 2 C11 C28 CONECT C28 3 O30 O29 C27 CONECT O29 1 C28 CONECT C27 4 C28 C12 H271 H272 CONECT C12 4 C11 C27 H121 H122 CONECT C 3 CA OXT O CONECT OXT 2 C HO1 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HO14 1 O14 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO1 1 OXT END HET KGC 37 HETNAM KGC N~6~-[(2R)-2-CARBOXY-5-OXOTETRAHYDROFURAN-2-YL]-L-LYSIN HETNAM 2 KGC E FORMUL KGC C11 H18 N2 O6 RESIDUE KGQ 98 CONECT N 3 C6 C4 HN CONECT C 4 C5 C32 C1 H CONECT O 2 C14 C15 CONECT C6 4 N C8 C7 H6 CONECT C8 4 C6 C9 H81 H82 CONECT C9 3 C8 C11 C10 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 O C13 C12 CONECT C15 4 O P H151 H152 CONECT P 4 C15 O3 O2 O1 CONECT O3 2 P C18 CONECT C18 4 O3 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O2 1 P CONECT O1 2 P C16 CONECT C16 4 O1 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C12 3 C14 C10 H12 CONECT C10 3 C9 C12 H10 CONECT C7 4 C6 O8 C20 H7 CONECT O8 2 C7 HO8 CONECT C20 4 C7 N1 H201 H202 CONECT N1 3 C20 C21 S CONECT C21 4 N1 C22 H211 H212 CONECT C22 4 C21 C30 C29 H22 CONECT C30 4 C22 H301 H302 H303 CONECT C29 4 C22 H291 H292 H293 CONECT S 4 N1 O10 O9 C23 CONECT O10 1 S CONECT O9 1 S CONECT C23 3 S C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 O5 C25 CONECT O5 2 C26 C31 CONECT C31 4 O5 H311 H312 H313 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 CONECT C4 3 N O7 O6 CONECT O7 1 C4 CONECT O6 2 C4 C5 CONECT C5 4 C O6 C3 H5 CONECT C3 4 C5 O4 H31 H32A CONECT O4 2 C3 C32 CONECT C32 4 C O4 O11 H32 CONECT O11 2 C32 C2 CONECT C2 4 O11 C1 H21 H22A CONECT C1 4 C C2 H11A H12A CONECT HN 1 N CONECT H 1 C CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H32 1 C32 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H11A 1 C1 CONECT H12A 1 C1 END HET KGQ 98 HETNAM KGQ DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2, HETNAM 2 KGQ 3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL HETNAM 3 KGQ [(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)P HETNAM 4 KGQ HOSPHONATE FORMUL KGQ C33 H49 N2 O12 P1 S1 RESIDUE KGR 19 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 C5 H41 H42 CONECT O5 1 C5 CONECT C5 3 C4 O5 C6 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 END HET KGR 19 HETNAM KGR 5-KETO-4-DEOXYGLUCARATE FORMUL KGR C6 H6 O7 2- RESIDUE KGY 62 CONECT S1 4 C2 O3 O4 N11 CONECT C2 3 S1 C5 C6 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C5 3 C2 N7 C8 CONECT C6 3 C2 O9 C10 CONECT N7 2 C5 O9 CONECT C8 4 C5 H81 H82 H83 CONECT O9 2 C6 N7 CONECT C10 4 C6 H101 H102 H103 CONECT N11 3 S1 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C17 C18 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N11 C15 H161 H162 CONECT C17 3 C14 O19 N20 CONECT C18 4 C14 S21 H181 H182 CONECT O19 1 C17 CONECT N20 3 C17 O35 HN20 CONECT S21 4 C18 O22 O23 C24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT C24 3 S21 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 O30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C27 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 2 C31 C33 CONECT C33 2 C32 C34 CONECT C34 4 C33 H341 H342 H343 CONECT O35 2 N20 HO35 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN20 1 N20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HO35 1 O35 END HET KGY 62 HETNAM KGY 4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3, HETNAM 2 KGY 5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4 HETNAM 3 KGY -CARBOXAMIDE FORMUL KGY C22 H27 N3 O8 S2 RESIDUE KH1 81 CONECT O2 2 C3 HO2 CONECT C1 4 C2 C10 O1 HC1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 O2 C2 C4 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 HC91 HC92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT O1 2 C1 HO1 CONECT C20 4 C17 O4 C21 H20 CONECT O4 2 C20 C22 CONECT C22 4 O4 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C25 4 O3 C26 C27 C24 CONECT O3 2 C25 HO3 CONECT C26 4 C25 C29 H261 H262 CONECT C27 4 C25 C28 H271 H272 CONECT C21 4 C20 H211 H212 H213 CONECT C24 4 C23 C25 H241 H242 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C26 H291 H292 H293 CONECT HO2 1 O2 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO3 1 O3 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET KH1 81 HETSYN KH1 1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO VIT HETSYN 2 KH1 AMIN D3 HETNAM KH1 5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHY HETNAM 2 KH1 L-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CY HETNAM 3 KH1 CLOHEXANE-1,3-DIOL FORMUL KH1 C29 H48 O4 RESIDUE KHA 45 CONECT O1 1 C8 CONECT C8 3 O1 N1 C6 CONECT N1 3 C8 C9 H1 CONECT C9 4 N1 C10 H9C1 H9C2 CONECT C10 4 C9 O2 H101 H102 CONECT O2 2 C10 H2 CONECT C6 3 C8 C3 C2 CONECT C3 3 C6 C1 H3 CONECT C1 3 C3 C4 HB CONECT C2 3 C6 C5 HA CONECT C5 3 C2 C4 H5 CONECT C4 3 C1 C5 C7 CONECT C7 4 C4 N2 H7C1 H7C2 CONECT N2 4 C7 C11 C16 C15 CONECT C11 4 N2 H111 H112 H113 CONECT C16 4 N2 C12 H161 H162 CONECT C15 4 N2 C13 H151 H152 CONECT C13 4 C15 C14 H131 H132 CONECT C14 4 C13 C12 H141 H142 CONECT C12 4 C16 C14 H121 H122 CONECT H1 1 N1 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2 1 O2 CONECT H3 1 C3 CONECT HB 1 C1 CONECT HA 1 C2 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 END HET KHA 45 HETNAM KHA 1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-METHYLP HETNAM 2 KHA IPERIDINIUM FORMUL KHA C16 H25 N2 O2 1+ RESIDUE KHO 37 CONECT C1 4 O4 C2 O5 H1 CONECT O4 2 C1 HO4 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O1' C4 H3 CONECT O1' 2 C3 C1' CONECT C1' 4 O1' C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H6 CONECT O2' 2 C2' H5 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C4 4 C3 O6 C5 H4 CONECT O6 2 C4 HO6 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6 1 O3' CONECT H5 1 O2' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H51 1 C5 CONECT H52 1 C5 END HET KHO 37 HETSYN KHO ARA-ALPHA(1,3)-XYL HETNAM KHO 4-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLO HETNAM 2 KHO XY)-TETRAHYDRO-PYRAN-2,3,5-TRIOL FORMUL KHO C10 H18 O9 RESIDUE KHP 32 CONECT O5' 2 C5B H5B CONECT C5B 4 O5' C4B H5'1 H5'2 CONECT C4B 4 C5B O4' C3B H4' CONECT O4' 2 C4B C1B CONECT C1B 4 O4' C2B O1' H1' CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B H1 CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 C3B H2 CONECT O1' 2 C1B C1' CONECT C1' 3 O1' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N1' C5' CONECT N1' 3 C4' O3' O2' CONECT O3' 1 N1' CONECT O2' 1 N1' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H5B 1 O5' CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4' 1 C4B CONECT H1' 1 C1B CONECT H2B 1 C2B CONECT H1 1 O2B CONECT H3B 1 C3B CONECT H2 1 O3B CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET KHP 32 HETSYN KHP 4-NITROPHENYL-ARA HETNAM KHP 2-HYDROXYMETHYL-5-(4-NITRO-PHENOXY)-TETRAHYDRO-FURAN-3, HETNAM 2 KHP 4-DIOL FORMUL KHP C11 H13 N1 O7 RESIDUE KI2 43 CONECT O1 2 C8 C19 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 O1 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 4 N10 C12 C21 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 O1 C5 H191 H192 CONECT C21 4 C11 O22 C H21 CONECT O22 2 C21 H22 CONECT C 3 C21 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 O22 CONECT HXT 1 OXT END HET KI2 43 HETNAM KI2 3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACI HETNAM 2 KI2 D FORMUL KI2 C18 H19 N1 O5 RESIDUE KIF 28 CONECT C4 4 O4 C3 C5 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N9 N H1 CONECT N9 3 C1 C8 H9 CONECT C8 3 N9 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N CONECT O7 1 C7 CONECT N 3 C1 C7 C5 CONECT C5 4 C4 N C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H9 1 N9 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET KIF 28 HETNAM KIF KIFUNENSINE FORMUL KIF C8 H12 N2 O6 RESIDUE KIN 41 CONECT C11 3 C13 C09 H11 CONECT C13 3 C11 C05 H13 CONECT C21 3 C22 N19 C29 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C26 H24 CONECT C27 3 C26 C29 H27 CONECT C32 3 C33 O31 C40 CONECT C33 3 C32 C35 H33 CONECT C35 3 C33 N37 H35 CONECT F01 1 C02 CONECT C02 4 F01 F03 F04 C05 CONECT F03 1 C02 CONECT F04 1 C02 CONECT C05 3 C13 C02 C06 CONECT C06 3 C05 C08 H06 CONECT C08 3 C06 C09 N15 CONECT C09 3 C11 C08 H09 CONECT N15 3 C08 C17 HN15 CONECT C17 3 N15 O18 N19 CONECT O18 1 C17 CONECT N19 3 C21 C17 HN19 CONECT C26 3 C24 C27 O31 CONECT C29 3 C21 C27 H29 CONECT O31 2 C32 C26 CONECT N37 2 C35 C38 CONECT C38 3 N37 C40 H38 CONECT C40 3 C32 C38 H40 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H06 1 C06 CONECT H09 1 C09 CONECT HN15 1 N15 CONECT HN19 1 N19 CONECT H29 1 C29 CONECT H38 1 C38 CONECT H40 1 C40 END HET KIN 41 HETNAM KIN 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHE HETNAM 2 KIN NYL]UREA FORMUL KIN C19 H14 F3 N3 O2 RESIDUE KIQ 48 CONECT C4 3 C5 C20 C3 CONECT C5 3 C4 O N7 CONECT C8 4 N7 C9 H81 H82 CONECT C15 3 N14 C16 N10 CONECT C20 3 C4 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C H22 CONECT C24 3 C25 C23 H24 CONECT F31 1 C30 CONECT C30 3 F31 C29 C23 CONECT C29 3 C30 C27 H29 CONECT C27 3 C29 F28 C25 CONECT F28 1 C27 CONECT C25 3 C24 C27 F26 CONECT F26 1 C25 CONECT C23 3 C22 C24 C30 CONECT C 4 C22 N C3 H CONECT N 3 C HN1 HN2 CONECT C3 4 C4 C H31 H32 CONECT O 1 C5 CONECT N7 3 C5 C8 C12 CONECT C12 4 N7 C11 H121 H122 CONECT C11 3 C12 N13 N10 CONECT N13 2 C11 N14 CONECT N14 2 C15 N13 CONECT C16 4 C15 F19 F18 F CONECT F19 1 C16 CONECT F18 1 C16 CONECT F 1 C16 CONECT N10 3 C15 C11 C9 CONECT C9 4 C8 N10 H91 H92 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 END HET KIQ 48 HETNAM KIQ (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZ HETNAM 2 KIQ OLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUORO HETNAM 3 KIQ PHENYL)CYCLOHEX-3-EN-1-AMINE FORMUL KIQ C19 H17 F6 N5 O1 RESIDUE KIR 117 CONECT C2 3 C3 N1 O2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 N1 H61 CONECT C7 3 C3 C8 O7 CONECT C8 3 C7 C9 C41 CONECT C20 4 C21 C19 O20 H201 CONECT C21 3 C20 C22 C44 CONECT C24 3 C25 C23 H241 CONECT C25 4 C24 N26 H251 H252 CONECT O4 2 C4 H41 CONECT O7 1 C7 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 4 C13 C15 O18 H141 CONECT C15 4 C14 C16 O15 H151 CONECT C16 4 C15 C17 O16 H161 CONECT C17 4 C16 C19 O18 H171 CONECT C19 4 C20 C17 C42 H191 CONECT C22 3 C21 C23 H221 CONECT C23 3 C24 C22 H231 CONECT O15 2 C15 HO51 CONECT N1 3 C2 C6 H11 CONECT O2 1 C2 CONECT C41 4 C8 H411 H412 H413 CONECT O16 2 C16 HO61 CONECT O18 2 C14 C17 CONECT C42 4 C19 H421 H422 H423 CONECT O20 2 C20 C43 CONECT C43 4 O20 H431 H432 H433 CONECT C44 4 C21 H441 H442 H443 CONECT N26 3 C25 C27 H261 CONECT C27 3 N26 O27 C28 CONECT O27 1 C27 CONECT C45 4 C46 C28 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT C28 4 C27 C45 C29 H281 CONECT C29 4 C28 O29 C30 O34 CONECT O29 2 C29 H291 CONECT C30 4 C29 O30 C31 H301 CONECT O30 2 C30 HO01 CONECT C31 4 C30 O31 C32 H311 CONECT O31 2 C31 HO11 CONECT C32 4 C31 C47 C48 C33 CONECT C47 4 C32 H471 H472 H473 CONECT C48 4 C32 H481 H482 H483 CONECT C33 4 C32 O34 C35 H331 CONECT O34 2 C29 C33 CONECT C35 3 C33 C36 H351 CONECT C36 3 C35 C37 H361 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 4 C38 H391 H392 H393 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H201 1 C20 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H41 1 O4 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H231 1 C23 CONECT HO51 1 O15 CONECT H11 1 N1 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT HO61 1 O16 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H261 1 N26 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H281 1 C28 CONECT H291 1 O29 CONECT H301 1 C30 CONECT HO01 1 O30 CONECT H311 1 C31 CONECT HO11 1 O31 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET KIR 117 HETSYN KIR MOCIMYCIN; DELVOMYCIN; MYC-8003 HETNAM KIR KIRROMYCIN FORMUL KIR C43 H60 N2 O12 RESIDUE KIV 16 CONECT O1 2 C1 HO11 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 O3 CONECT C3 4 C2 C4 C5 HC31 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C5 4 C3 HC51 HC52 HC53 CONECT O3 1 C2 CONECT HO11 1 O1 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC53 1 C5 END HET KIV 16 HETSYN KIV ALPHA-KETOISOVALERIC ACID; KETOVALINE HETNAM KIV 3-METHYL-2-OXOBUTANOIC ACID FORMUL KIV C5 H8 O3 RESIDUE KJ2 43 CONECT C1 3 C2 C3 O8 CONECT C2 3 C1 C6 CL9 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C2 C5 H6 CONECT O7 2 C4 H7 CONECT O8 2 C1 H8 CONECT CL9 1 C2 CONECT C10 3 C5 C11 N14 CONECT C11 3 C10 C13 C15 CONECT N12 2 C13 N14 CONECT C13 3 C11 N12 H13 CONECT N14 3 C10 N12 H14 CONECT C15 3 C11 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C20 H17 CONECT C18 3 C19 C20 H18 CONECT C19 3 C15 C18 H19 CONECT C20 3 C17 C18 O21 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 H251 H252 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 O7 CONECT H8 1 O8 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 END HET KJ2 43 HETNAM KJ2 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLO HETNAM 2 KJ2 ROBENZENE-1,3-DIOL FORMUL KJ2 C18 H18 Cl1 N3 O3 RESIDUE KLN 64 CONECT N1 3 C1 C3 C4 CONECT C1 3 N1 N2 H1 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 H2 CONECT C3 3 N1 C2 H3 CONECT C4 4 N1 C5 H4C1 H4C2 CONECT C5 4 C4 O1 O2 C8 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 C14 H6 CONECT C7 4 C6 O2 H7C1 H7C2 CONECT O2 2 C5 C7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 CL2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT CL1 1 C11 CONECT C14 4 C6 O3 H141 H142 CONECT O3 2 C14 C15 CONECT C15 3 O3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N3 3 C18 C21 C24 CONECT C21 4 N3 C22 H211 H212 CONECT C22 4 C21 N4 H221 H222 CONECT N4 3 C22 C23 C25 CONECT C23 4 N4 C24 H231 H232 CONECT C24 4 N3 C23 H241 H242 CONECT C25 3 N4 O4 C26 CONECT O4 1 C25 CONECT C26 4 C25 H261 H262 H263 CONECT CL2 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET KLN 64 HETNAM KLN 1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IM HETNAM 2 KLN IDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIP HETNAM 3 KLN ERAZINE FORMUL KLN C26 H28 Cl2 N4 O4 RESIDUE KMB 38 CONECT C4 4 N4 C6 H41 H42 CONECT N4 3 C4 HN41 HN42 CONECT C6 3 C4 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 N3 C41 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 O1 C41 CONECT O1 1 C7 CONECT C41 3 C3 C7 C5 CONECT C5 3 C6 C41 H5 CONECT C9 4 C2 S1 H91 H92 CONECT S1 2 C9 C10 CONECT C10 3 S1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET KMB 38 HETNAM KMB 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZO HETNAM 2 KMB LIN-4-ONE FORMUL KMB C16 H16 N4 O1 S1 RESIDUE KMP 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 3 C9 C11 O27 CONECT C11 3 C10 C14 O12 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O24 2 C17 H24 CONECT O27 2 C10 H27 CONECT O29 2 C6 H29 CONECT O30 2 C2 H30 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 O24 CONECT H27 1 O27 CONECT H29 1 O29 CONECT H30 1 O30 END HET KMP 31 HETSYN KMP KAEMPHEROL HETNAM KMP 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE FORMUL KMP C15 H10 O6 RESIDUE KMT 17 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C2 3 C1 O5 C3 CONECT O5 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 S1 H41 H42 CONECT S1 2 C4 C5 CONECT C5 4 S1 H51 H52 H53 CONECT HO1 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET KMT 17 HETNAM KMT 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID FORMUL KMT C5 H8 O3 S1 RESIDUE KNI 87 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 N1 H5 CONECT C6 3 C3 C7 O1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 C11 O1 H101 H102 CONECT C11 3 C10 N2 O3 CONECT C12 4 C26 S1 H121 H122 CONECT C13 3 C26 N3 O6 CONECT C14 4 C15 C16 N3 H14 CONECT C15 4 C14 C17 O2 H15 CONECT C16 4 C14 C28 H161 H162 CONECT C17 3 C15 N4 O4 CONECT C18 4 C19 C21 N4 H18 CONECT C19 4 C18 S2 H191 H192 CONECT C20 4 N4 S2 H201 H202 CONECT C21 3 C18 N5 O5 CONECT C22 4 C23 C24 C25 N5 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT C25 4 C22 H251 H252 H253 CONECT C26 4 C12 C13 N2 H26 CONECT C27 4 S1 H271 H272 H273 CONECT C28 3 C16 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT N1 2 C1 C5 CONECT N2 3 C11 C26 HN2 CONECT N3 3 C13 C14 HN3 CONECT N4 3 C17 C18 C20 CONECT N5 3 C21 C22 HN5 CONECT O1 2 C6 C10 CONECT O2 2 C15 HO2 CONECT O3 1 C11 CONECT O4 1 C17 CONECT O5 1 C21 CONECT O6 1 C13 CONECT S1 2 C12 C27 CONECT S2 2 C19 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HO2 1 O2 END HET KNI 87 HETSYN KNI KNI-272 HETNAM KNI (N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUINOLYLOXYACETYL-METH HETNAM 2 KNI YLTHIOALANINE)-ALLOPHENYLNORSTATINE FORMUL KNI C33 H41 N5 O6 S2 RESIDUE KO4 13 CONECT K 4 O1 O2 O3 O4 CONECT O1 3 K H11 H12 CONECT O2 3 K H21 H22 CONECT O3 3 K H31 H32 CONECT O4 3 K H41 H42 CONECT H11 1 O1 CONECT H12 1 O1 CONECT H21 1 O2 CONECT H22 1 O2 CONECT H31 1 O3 CONECT H32 1 O3 CONECT H41 1 O4 CONECT H42 1 O4 END HET KO4 13 HETNAM KO4 POTASSIUM ION, 4 WATERS COORDINATED FORMUL KO4 H8 K1 O4 RESIDUE KOJ 16 CONECT C1 3 C2 O5 H1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O2 2 C2 H2 CONECT O3 1 C3 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H2 1 O2 CONECT H6 1 O6 END HET KOJ 16 HETNAM KOJ 5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE FORMUL KOJ C6 H6 O4 RESIDUE KOR 32 CONECT OAO 2 CAN HAO CONECT CAN 3 OAO OAQ CAJ CONECT OAQ 1 CAN CONECT CAJ 4 CAN NAK CAI HAJ CONECT NAK 3 CAJ HAK1 HAK2 CONECT CAI 4 CAJ CAH HAI3 HAI2 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT OAA 1 SAE CONECT CAH 4 CAI SAG HAH3 HAH2 CONECT SAG 2 CAH NAF CONECT NAF 3 SAG SAE HAF CONECT SAE 3 OAA NAF CB CONECT CB 4 SAE CA HB3 HB2 CONECT CA 4 C N CB HA CONECT HAO 1 OAO CONECT HAJ 1 CAJ CONECT HAK1 1 NAK CONECT HAK2 1 NAK CONECT HAI3 1 CAI CONECT HAI2 1 CAI CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HAH3 1 CAH CONECT HAH2 1 CAH CONECT HAF 1 NAF CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA END HET KOR 32 HETSYN KOR N-THIOSULFOXIMIDE HETNAM KOR L-HOMOCYSTEINE-S-N-S-L-CYSTEINE FORMUL KOR C7 H15 N3 O5 S2 RESIDUE KOS 92 CONECT C27 4 O6 H271 H272 H273 CONECT O6 2 C27 C12 CONECT C12 4 O6 C13 C11 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C28 C15 H14 CONECT C28 4 C14 H281 H282 H283 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 N29 C18 CONECT N29 3 C17 C30 H29 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H331 H332 H333 CONECT C34 4 N32 H341 H342 H343 CONECT C18 3 C17 O8 C19 CONECT O8 1 C18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N1 C21 CONECT N1 3 C20 C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C22 C3 CONECT C22 4 C2 H221 H222 H223 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 O2 C7 H6 CONECT O2 2 C6 C23 CONECT C23 4 O2 H231 H232 H233 CONECT C7 4 C6 O3 C8 H7 CONECT O3 2 C7 C24 CONECT C24 3 O3 N2 O4 CONECT N2 3 C24 HN21 HN22 CONECT O4 1 C24 CONECT C8 3 C7 C25 C9 CONECT C25 4 C8 H251 H252 H253 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C26 C11 H10 CONECT C26 4 C10 H261 H262 H263 CONECT C11 4 C12 C10 O5 H11 CONECT O5 2 C11 HO5 CONECT C21 3 C16 C20 O9 CONECT O9 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H29 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H19 1 C19 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H7 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H11 1 C11 CONECT HO5 1 O5 END HET KOS 92 HETSYN KOS 17-DMAG HETNAM KOS 17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYC HETNAM 2 KOS IN FORMUL KOS C32 H48 N4 O8 RESIDUE KPA 21 CONECT OA 1 CA CONECT CA 3 OA C CB CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CP HG1 HG2 CONECT CP 4 CG P HP1 HP2 CONECT P 4 CP O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HP1 1 CP CONECT HP2 1 CP CONECT HO2 1 O2 CONECT HO3 1 O3 END HET KPA 21 HETNAM KPA 2-OXO-5-PHOSPHONOPENTANOIC ACID FORMUL KPA C5 H9 O6 P1 RESIDUE KPC 21 CONECT CAK 4 CAJ HAK1 HAK2 HAK3 CONECT CAJ 3 CAK OAC CAI CONECT OAC 1 CAJ CONECT CAI 4 CAJ SAH HAI1 HAI2 CONECT SAH 2 CAI CAG CONECT CAG 4 SAH CAF HAG1 HAG2 CONECT CAF 4 CAG SAE HAF1 HAF2 CONECT SAE 4 CAF OAD OAL OAB CONECT OAD 1 SAE CONECT OAL 2 SAE HAL1 CONECT OAB 1 SAE CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAL1 1 OAL END HET KPC 21 HETNAM KPC (2-[2-KETOPROPYLTHIO]ETHANESULFONATE FORMUL KPC C5 H10 O4 S2 RESIDUE KPH 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N P CB HA CONECT P 4 CA O1P O2P HP1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HNZ1 HNZ2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HOP2 1 O2P CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HP1 1 P END HET KPH 25 HETNAM KPH LYSINE PHOSPHINIC ACID GROUP FORMUL KPH C5 H15 N2 O2 P1 RESIDUE KPL 20 CONECT O2 1 C5 CONECT C5 3 O2 C6 C2 CONECT C6 3 C5 O4 O3 CONECT O4 1 C6 CONECT O3 2 C6 HO3 CONECT C2 4 C5 C3 C1 C4 CONECT C3 4 C2 H31 H32 H33 CONECT C1 4 C2 H11 H12 H13 CONECT C4 4 C2 O1 H41 H42 CONECT O1 2 C4 HO1 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 END HET KPL 20 HETSYN KPL 2-DEHYDROPANTOATE HETNAM KPL KETOPANTOATE FORMUL KPL C6 H10 O4 RESIDUE KPV 26 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 O3 CONECT C11 3 C10 O1 O2 CONECT O1 1 C11 CONECT O2 2 C11 HO2 CONECT O3 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 END HET KPV 26 HETSYN KPV 2-OXO-5-PHENYLPENTANOIC ACID HETNAM KPV 5-PHENYL-2-KETO-VALERIC ACID FORMUL KPV C11 H12 O3 RESIDUE KR 1 END HET KR 1 HETNAM KR KRYPTON FORMUL KR Kr1 RESIDUE KRA 33 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 3 C7 O2 C9 CONECT O2 1 C8 CONECT C9 3 C8 O3 C10 CONECT O3 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET KRA 33 HETSYN KRA 1-(4-HYDROXY-PHENYL)-4-PHENYL-BUTANE-2,3-DIONE HETNAM KRA KURASOIN A FORMUL KRA C16 H14 O3 RESIDUE KRB 36 CONECT C1 3 C3 C10 H1 CONECT C3 3 C1 C5 H3 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C10 C15 CONECT C10 3 C1 C9 N11 CONECT N11 3 C10 C13 H11 CONECT C13 3 N11 C15 H13 CONECT C15 3 C9 C13 C16 CONECT C16 4 C15 C19 H161 H162 CONECT C19 3 C16 O21 C23 CONECT O21 1 C19 CONECT C23 3 C19 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C28 H251 H252 CONECT C28 3 C25 C29 C37 CONECT C29 3 C28 C31 H29 CONECT C31 3 C29 C33 H31 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C37 H35 CONECT C37 3 C28 C35 H37 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H37 1 C37 END HET KRB 36 HETSYN KRB 1-(2H-INDOL-3-YL)-4-PHENYL-BUTANE-2,3-DIONE HETNAM KRB KURASOIN B FORMUL KRB C18 H15 N1 O2 RESIDUE KRI 34 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5 CONECT C5 4 SD C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 END HET KRI 34 HETNAM KRI (S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]ME HETNAM 2 KRI RCAPTO-BUTYRIC ACID FORMUL KRI C9 H17 N1 O6 S1 RESIDUE KSA 56 CONECT O3 1 C22 CONECT C22 3 O3 O5 C1 CONECT O5 2 C22 C26 CONECT C26 4 O5 H261 H262 H263 CONECT C1 4 C22 O4 C2 C27 CONECT O4 2 C1 HO4 CONECT C2 4 C1 O1 C25 N1 CONECT O1 2 C2 C24 CONECT C25 4 C2 H251 H252 H253 CONECT N1 3 C2 C3 C10 CONECT C3 3 N1 C4 C8 CONECT C4 3 C3 N2 C5 CONECT N2 3 C4 C24 C17 CONECT C24 4 O1 N2 C27 H24 CONECT C27 4 C1 C24 H271 H272 CONECT C17 3 N2 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 C5 CONECT C5 3 C4 C16 C6 CONECT C6 3 C5 C15 C7 CONECT C15 3 C6 O2 N3 CONECT O2 1 C15 CONECT C7 3 C6 C23 C8 CONECT C23 4 C7 N3 H231 H232 CONECT N3 3 C15 C23 HN3 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 C10 C14 CONECT C10 3 N1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO4 1 O4 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET KSA 56 HETNAM KSA K-252A FORMUL KSA C27 H21 N3 O5 RESIDUE KSG 51 CONECT C1 4 O1 O7 C12 H1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 C7 H2 CONECT C3 4 C2 O2 C4 H3 CONECT O2 2 C3 HO2 CONECT C4 4 C3 O3 C5 H4 CONECT O3 2 C4 HO3 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C5 HO4 CONECT C6 4 C5 O5 C7 H6 CONECT O5 2 C6 HO5 CONECT C7 4 C2 C6 O6 H7 CONECT O6 2 C7 HO6 CONECT O7 2 C1 C8 CONECT C8 4 O7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 N2 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 N1 H12 CONECT N1 3 C12 HN11 HN12 CONECT N2 3 C10 C13 HN2 CONECT C13 3 N2 N3 C14 CONECT N3 2 C13 HN3 CONECT C14 3 C13 O8 O9 CONECT O8 1 C14 CONECT O9 2 C14 HO9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO9 1 O9 END HET KSG 51 HETSYN KSG KASUGAMYCIN HETNAM KSG (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2- HETNAM 2 KSG AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOX HETNAM 3 KSG Y-ALPHA-D-ARABINO-HEXOPYRANOSIDE FORMUL KSG C14 H25 N3 O9 RESIDUE KST 34 CONECT O2 1 C9 CONECT C9 3 O2 O1 C8 CONECT O1 2 C9 HO1 CONECT C8 3 C9 S C7 CONECT S 2 C8 C6 CONECT C6 3 S C5 H6 CONECT C7 3 C8 C5 H7 CONECT C5 3 C6 C7 N1 CONECT N1 3 C5 C4 HN1 CONECT C4 4 N1 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 CA H11 H12 CONECT CA 4 C1 N C HA CONECT N 3 CA HN1A HN2 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HA 1 CA CONECT HN1A 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET KST 34 HETNAM KST N~6~-(5-CARBOXY-3-THIENYL)-L-LYSINE FORMUL KST C11 H16 N2 O4 S1 RESIDUE KT3 96 CONECT N2A 3 CD1 CA2 H2 CONECT CD1 3 N2A OEB CG1 CONECT OEB 1 CD1 CONECT CG1 4 CD1 CB1 HG11 HG21 CONECT CB1 4 CG1 CA1 HB11 HB21 CONECT CA1 4 CB1 C1A N1A HA1A CONECT C1A 3 CA1 O11 O1A CONECT O11 2 C1A HXT1 CONECT O1A 1 C1A CONECT N1A 3 CA1 C H1 CONECT C 3 N1A O C14 CONECT O 1 C CONECT C14 3 C C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C10 CONECT C10 4 C11 C5 C1 H10 CONECT C5 4 C10 C6 OA2 OA1 CONECT C6 4 C5 F2 F1 F3 CONECT F2 1 C6 CONECT F1 1 C6 CONECT F3 1 C6 CONECT OA2 2 C5 HA2 CONECT OA1 2 C5 HA1 CONECT C1 4 C10 C2 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C7 C9 CONECT C7 3 C4 N8 N1 CONECT N8 3 C7 HN81 HN82 CONECT C9 3 C4 O1 N3 CONECT O1 2 C9 HO1 CONECT N3 2 C9 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 2 C7 C8 CONECT OEN 2 CD3 HE23 CONECT OED 1 CD3 CONECT CD3 3 OEN OED CG3 CONECT CG3 4 CD3 CB3 HG13 HG23 CONECT CB3 4 CG3 CA3 HB13 HB23 CONECT CA3 4 CB3 C3A N3A HA3 CONECT C3A 3 CA3 O3 O12 CONECT O3 1 C3A CONECT O12 2 C3A HXT3 CONECT N3A 3 CA3 CD2 H3 CONECT OEC 1 CD2 CONECT CD2 3 N3A OEC CG2 CONECT CG2 4 CD2 CB2 HG12 HG22 CONECT CB2 4 CG2 CA2 HB12 HB22 CONECT CA2 4 N2A CB2 C2A HA2A CONECT C2A 3 CA2 O2 O13 CONECT O2 1 C2A CONECT O13 2 C2A HXT2 CONECT H2 1 N2A CONECT HG11 1 CG1 CONECT HG21 1 CG1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HA1A 1 CA1 CONECT HXT1 1 O11 CONECT H1 1 N1A CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT HA2 1 OA2 CONECT HA1 1 OA1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO1 1 O1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HE23 1 OEN CONECT HG13 1 CG3 CONECT HG23 1 CG3 CONECT HB13 1 CB3 CONECT HB23 1 CB3 CONECT HA3 1 CA3 CONECT HXT3 1 O12 CONECT H3 1 N3A CONECT HG12 1 CG2 CONECT HG22 1 CG2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HA2A 1 CA2 CONECT HXT2 1 O13 END HET KT3 96 HETNAM KT3 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1 HETNAM 2 KT3 -(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL HETNAM 3 KT3 }-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID FORMUL KT3 C32 H40 F3 N7 O14 RESIDUE KT5 128 CONECT N2A 3 CD1 CA2 H2 CONECT CD1 3 N2A OEB CG1 CONECT OEB 1 CD1 CONECT CG1 4 CD1 CB1 HG11 HG21 CONECT CB1 4 CG1 CA1 HB11 HB21 CONECT CA1 4 CB1 C1A N1A HA1A CONECT C1A 3 CA1 O11 O1A CONECT O11 2 C1A HXT1 CONECT O1A 1 C1A CONECT N1A 3 CA1 C H1 CONECT C 3 N1A O C14 CONECT O 1 C CONECT C14 3 C C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C10 CONECT C10 4 C11 C5 C1 H10 CONECT C5 4 C10 C6 OA2 OA1 CONECT C6 4 C5 F2 F1 F3 CONECT F2 1 C6 CONECT F1 1 C6 CONECT F3 1 C6 CONECT OA2 2 C5 HA2 CONECT OA1 2 C5 HA1 CONECT C1 4 C10 C2 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C7 C9 CONECT C7 3 C4 N8 N1 CONECT N8 3 C7 HN81 HN82 CONECT C9 3 C4 O1 N3 CONECT O1 2 C9 HO1 CONECT N3 2 C9 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 2 C7 C8 CONECT OEF 1 CD5 CONECT OEP 2 CD5 HE25 CONECT CD5 3 OEF OEP CG5 CONECT CG5 4 CD5 CB5 HG15 HG25 CONECT CB5 4 CG5 CA5 HB15 HB25 CONECT CA5 4 CB5 C5A N5 HA5 CONECT C5A 3 CA5 O5 O12 CONECT O5 1 C5A CONECT O12 2 C5A HXT5 CONECT N5 3 CA5 CD4 H5 CONECT OEE 1 CD4 CONECT CD4 3 N5 OEE CG4 CONECT CG4 4 CD4 CB4 HG14 HG24 CONECT CB4 4 CG4 CA4 HB14 HB24 CONECT CA4 4 CB4 C4A N4 HA4 CONECT C4A 3 CA4 O4 O13 CONECT O4 1 C4A CONECT O13 2 C4A HXT4 CONECT N4 3 CA4 CD3 H4 CONECT OED 1 CD3 CONECT CD3 3 N4 OED CG3 CONECT CG3 4 CD3 CB3 HG13 HG23 CONECT CB3 4 CG3 CA3 HB13 HB23 CONECT CA3 4 CB3 C3A N3A HA3 CONECT C3A 3 CA3 O3 O14 CONECT O3 1 C3A CONECT O14 2 C3A HXT3 CONECT N3A 3 CA3 CD2 H3 CONECT OEC 1 CD2 CONECT CD2 3 N3A OEC CG2 CONECT CG2 4 CD2 CB2 HG12 HG22 CONECT CB2 4 CG2 CA2 HB12 HB22 CONECT CA2 4 N2A CB2 C2A HA2A CONECT C2A 3 CA2 O2 O15 CONECT O2 1 C2A CONECT O15 2 C2A HXT2 CONECT H2 1 N2A CONECT HG11 1 CG1 CONECT HG21 1 CG1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HA1A 1 CA1 CONECT HXT1 1 O11 CONECT H1 1 N1A CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT HA2 1 OA2 CONECT HA1 1 OA1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO1 1 O1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HE25 1 OEP CONECT HG15 1 CG5 CONECT HG25 1 CG5 CONECT HB15 1 CB5 CONECT HB25 1 CB5 CONECT HA5 1 CA5 CONECT HXT5 1 O12 CONECT H5 1 N5 CONECT HG14 1 CG4 CONECT HG24 1 CG4 CONECT HB14 1 CB4 CONECT HB24 1 CB4 CONECT HA4 1 CA4 CONECT HXT4 1 O13 CONECT H4 1 N4 CONECT HG13 1 CG3 CONECT HG23 1 CG3 CONECT HB13 1 CB3 CONECT HB23 1 CB3 CONECT HA3 1 CA3 CONECT HXT3 1 O14 CONECT H3 1 N3A CONECT HG12 1 CG2 CONECT HG22 1 CG2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HA2A 1 CA2 CONECT HXT2 1 O15 END HET KT5 128 HETNAM KT5 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1 HETNAM 2 KT5 -(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL HETNAM 3 KT5 }-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GL HETNAM 4 KT5 UTAMYL-GLUTAMIC ACID FORMUL KT5 C42 H54 F3 N9 O20 RESIDUE KTA 23 CONECT C8 3 O1 O2 C7 CONECT O1 2 C8 HA CONECT O2 1 C8 CONECT C7 4 C8 C1 H7C1 H7C2 CONECT C1 4 C7 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT O3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HA 1 O1 END HET KTA 23 HETNAM KTA (S)-CYCLOHEXANONE-2-ACETATE FORMUL KTA C8 H12 O3 RESIDUE KTH 10 CONECT S1 2 C5 C2 CONECT O2 1 C2' CONECT C5 3 S1 C4 H5 CONECT C2 3 S1 C2' N3 CONECT C2' 3 O2 C2 H2' CONECT C4 3 C5 N3 H4 CONECT N3 2 C2 C4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H4 1 C4 END HET KTH 10 HETNAM KTH 2-KETOTHIAZOLE FORMUL KTH C4 H3 N1 O1 S1 RESIDUE KTN 64 CONECT N1 3 C1 C3 C4 CONECT C1 3 N1 N2 HC1 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 HC2 CONECT C3 3 N1 C2 HC3 CONECT C4 4 N1 C5 HC41 HC42 CONECT C5 4 C4 O1 O2 C8 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 C14 HC6 CONECT C7 4 C6 O2 HC71 HC72 CONECT O2 2 C5 C7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 CL2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT CL1 1 C11 CONECT C14 4 C6 O3 H141 H142 CONECT O3 2 C14 C15 CONECT C15 3 O3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N3 3 C18 C21 C24 CONECT C21 4 N3 C22 H211 H212 CONECT C22 4 C21 N4 H221 H222 CONECT N4 3 C22 C23 C25 CONECT C23 4 N4 C24 H231 H232 CONECT C24 4 N3 C23 H241 H242 CONECT C25 3 N4 O4 C26 CONECT O4 1 C25 CONECT C26 4 C25 H261 H262 H263 CONECT CL2 1 C9 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET KTN 64 HETSYN KTN KETOCONAZOLE HETNAM KTN CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZ HETNAM 2 KTN OL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZ HETNAM 3 KTN INE FORMUL KTN C26 H28 Cl2 N4 O4 RESIDUE KTP 44 CONECT P1 4 O1 C1 O3 O4 CONECT O1 1 P1 CONECT O2 1 C2 CONECT C1 4 P1 C2 C14 HC1 CONECT C2 3 O2 C1 C3 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C12 HC11 CONECT C12 3 C3 C11 HC12 CONECT C13 3 C14 C22 HC13 CONECT C14 3 C1 C13 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 HC16 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C17 C19 HC18 CONECT C19 3 C18 C20 HC19 CONECT C20 3 C15 C19 C21 CONECT C21 3 C20 C22 HC21 CONECT C22 3 C13 C21 HC22 CONECT HC1 1 C1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC11 1 C11 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC16 1 C16 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC19 1 C19 CONECT HC21 1 C21 CONECT HC22 1 C22 END HET KTP 44 HETSYN KTP BIS-NAPTHYL BETA-KETOPHOSPHONIC ACID HETNAM KTP (2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)-PHOSP HETNAM 2 KTP HONIC ACID FORMUL KTP C22 H17 O4 P1 RESIDUE KWT 55 CONECT C1 4 O1 C9 C23 HC1 CONECT O1 2 C1 C2 CONECT C9 4 C1 C4 C8 C10 CONECT C23 4 C1 O8 H231 H232 CONECT C2 3 O1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 C19 CONECT C4 3 C9 C3 C5 CONECT C19 3 C3 O5 H19 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O3 C7 CONECT O5 2 C19 C5 CONECT O3 1 C6 CONECT C7 3 C6 C8 C15 CONECT O6 2 C11 C21 CONECT C11 4 O6 C8 C12 H11 CONECT C21 3 O6 O7 C22 CONECT C8 3 C9 C7 C11 CONECT C15 4 C7 C13 C16 H15 CONECT C10 4 C9 H101 H102 H103 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C15 C12 C14 C18 CONECT C14 4 C13 H141 H142 H143 CONECT C18 3 C13 C17 O4 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C18 C16 H171 H172 CONECT O4 1 C18 CONECT O7 1 C21 CONECT C22 4 C21 H221 H222 H223 CONECT O8 2 C23 C24 CONECT C24 4 O8 H241 H242 H243 CONECT HC1 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H19 1 C19 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET KWT 55 HETSYN KWT [1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A,1 HETSYN 2 KWT 0,11,11B-OCTAHYDRO-1-(METHOXYMETHLY) -9A,11B-DIMETHYL-3 HETSYN 3 KWT H-FURO[4,3,2-DE]INDENL[4,5-H]-2-BENZOPYRAN-3,6,9,TRIONE HETSYN 4 KWT ; WORTMANNIN HETNAM KWT (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)MET HETNAM 2 KWT HYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3 HETNAM 3 KWT H-FURO[4,3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETAT HETNAM 4 KWT E FORMUL KWT C23 H24 O8 RESIDUE KY1 25 CONECT CA 4 CB C HAC1 HAC2 CONECT CB 4 CA C1 HBC1 HBC2 CONECT CG 3 CD1 CD2 N1 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CB CD2 O2 CONECT O2 1 C1 CONECT N1 3 CG H1N1 H1N2 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT H1N1 1 N1 CONECT H1N2 1 N1 END HET KY1 25 HETNAM KY1 4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID FORMUL KY1 C10 H11 N1 O3 RESIDUE KYN 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA C1 HB2 HB3 CONECT CG 3 CD1 CD2 N1 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CB CD2 O2 CONECT O2 1 C1 CONECT N1 3 CG H11 H12 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT H11 1 N1 CONECT H12 1 N1 END HET KYN 27 HETSYN KYN L-2-AMINO-4-[2-AMINOPHENYL]-4-OXOBUTANOIC ACID HETNAM KYN KYNURENINE FORMUL KYN C10 H12 N2 O3 RESIDUE L00 73 CONECT N5 3 C9 C1 C2 CONECT C9 3 N5 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C29 CONECT C12 3 C11 C13 CL CONECT C13 3 C12 N1 N2 CONECT N1 2 C9 C13 CONECT N2 3 C13 S1 C16 CONECT S1 4 N2 C15 O2 O3 CONECT C15 4 S1 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C20 4 N6 C21 C22 C30 CONECT N6 3 C20 HN61 HN62 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C26 H221 H222 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C22 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N3 2 N4 C30 CONECT N4 2 N3 C29 CONECT C29 3 C11 N4 O4 CONECT O4 2 C29 C30 CONECT C30 3 C20 N3 O4 CONECT C1 4 N5 C6 H11 H12 CONECT C2 4 N5 C3 H21 H22 CONECT CL 1 C12 CONECT C3 4 C2 O1 H31 H32 CONECT O1 2 C3 C4 CONECT C4 4 O1 H41 H42 H43 CONECT C5 4 C6 C7 C8 H5 CONECT C6 4 C1 C5 C7 H6 CONECT C7 4 C5 C6 H71 H72 CONECT C8 4 C5 H81 H82 H83 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET L00 73 HETSYN L00 N-(4-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXA HETSYN 2 L00 DIAZOL-2-YL}-3-CHLORO-6-[(2-METHOXYETHYL){[(1S,2S)-2-ME HETSYN 3 L00 THYLCYCLOPROPYL]METHYL}AMINO]PYRIDIN-2-YL)-N-METHYLMETH HETSYN 4 L00 ANESULFONAMIDE HETNAM L00 (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-meth HETNAM 2 L00 ylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)am HETNAM 3 L00 ino]pyridin-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan- HETNAM 4 L00 2-amine FORMUL L00 C26 H35 Cl1 N6 O4 S1 RESIDUE L01 80 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 N4 H3C1 H3C2 CONECT N4 3 C3 C5 C8 CONECT C5 4 N4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT C8 3 N4 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C21 C28 H19 CONECT C21 4 C19 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 4 C19 O30 C31 H28 CONECT O30 2 C28 H30 CONECT C31 4 C28 N32 H311 H312 CONECT N32 3 C31 C35 H32 CONECT C35 4 N32 C36 H351 H352 CONECT C36 3 C35 C37 C43 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 O41 C43 CONECT O41 2 C40 C42 CONECT C42 4 O41 H421 H422 H423 CONECT C43 3 C36 C40 H43 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 O30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 N32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H43 1 C43 END HET L01 80 HETSYN L01 HYDROXYETHYLAMINE BACE INHIBITOR HETNAM L01 3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMI HETNAM 2 L01 NO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE FORMUL L01 C32 H41 N3 O4 RESIDUE L02 34 CONECT N1 3 N3 C6 H1 CONECT N3 2 N1 C4 CONECT C4 3 N3 C5 C21 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 4 C6 C8 C15 H7 CONECT C8 4 C7 C10 H8C1 H8C2 CONECT C10 4 C8 N12 H101 H102 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C15 H131 H132 CONECT C15 4 C7 C13 H151 H152 CONECT C20 3 C21 C28 H20 CONECT C21 3 C4 C20 C22 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C28 CL1 CONECT C28 3 C20 C26 H28 CONECT CL1 1 C26 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 END HET L02 34 HETNAM L02 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE FORMUL L02 C14 H16 Cl1 N3 RESIDUE L03 22 CONECT C1 4 S2 H1C1 H1C2 H1C3 CONECT S2 2 C1 C3 CONECT C3 3 S2 N4 N7 CONECT N4 2 C3 N5 CONECT N5 2 N4 C6 CONECT C6 3 N5 N7 C8 CONECT N7 3 C3 C6 H7 CONECT C8 3 C6 C9 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 CL12 C13 CONECT CL12 1 C11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C8 C13 H14 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 END HET L03 22 HETNAM L03 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE FORMUL L03 C9 H8 Cl1 N3 S1 RESIDUE L04 100 CONECT C1 4 C2 C23 H11A H12A CONECT C2 4 C1 C3 C18 H2 CONECT C3 3 C2 O4 O5 CONECT C4 4 C21 H41 H42A H43A CONECT C5 3 C6 C13 C43 CONECT C6 3 C5 C17 H6 CONECT C7 4 C8 C16 C18 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C5 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C7 N18 O17 CONECT C17 3 C6 C41 H17 CONECT C18 4 C2 C7 H181 H182 CONECT C19 4 C20 C27 N18 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C4 C20 C22 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C1 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N1 H251 H252 CONECT C26 3 C29 N1 O1 CONECT C27 3 C19 N29 O28 CONECT C28 4 C36 N1 H281 H282 CONECT C29 3 C26 C36 C37 CONECT C30 3 C31 C35 N29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C36 3 C28 C29 C38 CONECT C37 3 C29 C40 H37 CONECT C38 3 C36 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C37 C39 H40 CONECT C41 3 C17 C42 F1 CONECT C42 3 C41 C43 H42 CONECT C43 3 C5 C42 H43 CONECT N1 3 C25 C26 C28 CONECT N18 3 C16 C19 HN8 CONECT N29 3 C27 C30 HN9 CONECT O1 1 C26 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT O17 1 C16 CONECT O28 1 C27 CONECT F1 1 C41 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H43A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT HN8 1 N18 CONECT HN9 1 N29 CONECT HO5 1 O5 END HET L04 100 HETSYN L04 L004 HETNAM L04 6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1-PHENYLCARBAMO HETNAM 2 L04 YL-BUTYLCARBAMOYL)-2-[4-(1-OXO-1,3-DIHYDRO-ISOINDOL-2-Y HETNAM 3 L04 L)-BUTYL]-HEXANOIC ACID FORMUL L04 C43 H48 F1 N3 O5 RESIDUE L05 49 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C29 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C28 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 C9 C20 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 C20 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C8 N12 O21 CONECT O21 1 C20 CONECT C22 3 C9 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C6 C29 H28 CONECT C29 3 C3 C28 H29 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET L05 49 HETNAM L05 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-D HETNAM 2 L05 IONE FORMUL L05 C24 H20 N2 O3 RESIDUE L06 28 CONECT S 2 C1 HS CONECT C1 4 S C2 H11 H12A CONECT C2 4 C1 C3 C10 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N8 N9 CONECT N8 2 C7 HN8 CONECT N9 3 C7 HN91 HN92 CONECT C10 3 C2 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT HS 1 S CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN8 1 N8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H12 1 O12 END HET L06 28 HETNAM L06 5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL)PENTANO HETNAM 2 L06 IC ACID FORMUL L06 C7 H15 N3 O2 S1 RESIDUE L08 60 CONECT O4 1 N3 CONECT N3 3 O4 C11 O3 CONECT C11 3 N3 C10 C12 CONECT C10 3 C11 C15 S1 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C16 3 C13 C8 C17 CONECT C8 3 C16 C35 H8 CONECT C35 3 C8 N20 H35 CONECT N20 2 C35 C18 CONECT C18 3 N20 N1 C17 CONECT N1 3 C18 C19 C22 CONECT C19 4 N1 C20 H191 H192 CONECT C20 4 C19 N2 H201 H202 CONECT N2 3 C20 C21 C23 CONECT C21 4 N2 C22 H211 H212 CONECT C22 4 N1 C21 H221 H222 CONECT C23 3 N2 O2 C24 CONECT O2 1 C23 CONECT C24 4 C23 H241 H242 H243 CONECT C17 3 C16 C18 H17 CONECT S1 2 C10 C1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 O7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C2 C9 CONECT C9 4 O7 C33 H91 H92 CONECT C33 4 C9 H331 H332 H333 CONECT O3 1 N3 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H35 1 C35 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H17 1 C17 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET L08 60 HETNAM L08 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}P HETNAM 2 L08 YRIDIN-2-YL)PIPERAZINE FORMUL L08 C25 H26 N4 O4 S1 RESIDUE L09 50 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C4 4 C2 H4C1 H4C2 H4C3 CONECT C5 3 C2 C6 N28 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 N27 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 3 N11 C13 C26 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL16 C17 CONECT CL16 1 C15 CONECT C17 3 C15 C18 C26 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT C26 3 C12 C17 H26 CONECT N27 3 C7 N28 H27 CONECT N28 2 C5 N27 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 N27 END HET L09 50 HETNAM L09 N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRID HETNAM 2 L09 IN-3-YLOXY)METHYL]PHENYL}UREA FORMUL L09 C20 H22 Cl1 N5 O2 RESIDUE L10 47 CONECT CL16 1 C15 CONECT C15 3 CL16 C14 C17 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C12 H18 CONECT C12 3 C13 C18 N11 CONECT N11 3 C12 C9 H11 CONECT C9 3 N11 O10 N8 CONECT O10 1 C9 CONECT N8 2 C9 C7 CONECT C7 3 N8 C6 N19 CONECT C6 3 C7 C5 H6 CONECT N19 3 C7 N20 C21 CONECT N20 3 N19 C5 H20 CONECT C5 3 C6 N20 C2 CONECT C2 4 C5 C4 C3 C1 CONECT C4 4 C2 H4C1 H4C2 H4C3 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C21 3 N19 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H11 1 N11 CONECT H6 1 C6 CONECT H20 1 N20 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 END HET L10 47 HETNAM L10 N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3- HETNAM 2 L10 YLIDENE]-N'-(4-CHLOROPHENYL)UREA FORMUL L10 C20 H21 Cl1 N4 O1 RESIDUE L11 56 CONECT CL15 1 C14 CONECT C14 3 CL15 C13 C16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C16 3 C14 C17 C25 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 3 O18 C24 C20 CONECT C24 3 C19 N23 H24 CONECT N23 2 C24 C22 CONECT C22 3 N23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C25 3 C16 C11 H25 CONECT C11 3 C12 C25 N10 CONECT N10 3 C11 C8 H10 CONECT C8 3 N10 O9 C6 CONECT O9 1 C8 CONECT C6 3 C8 C7 C5 CONECT C7 3 C6 C2 H7 CONECT C2 4 C7 F1 C3 H2 CONECT F1 1 C2 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 N26 H41 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT N26 3 C4 C31 C27 CONECT C31 4 N26 C30 H311 H312 CONECT C30 4 C31 O29 H301 H302 CONECT O29 2 C30 C28 CONECT C28 4 O29 C27 H281 H282 CONECT C27 4 N26 C28 H271 H272 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H10 1 N10 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 END HET L11 56 HETNAM L11 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- FORMUL L11 C23 H25 Cl1 F1 N3 O3 RESIDUE L12 31 CONECT C4 3 C5 C11 C21 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C10 H8 CONECT C10 3 C8 N12 H10 CONECT N12 2 C10 C13 CONECT C13 3 N12 C15 H13 CONECT C15 3 C7 C13 H15 CONECT C11 3 C4 N11 H11 CONECT C20 3 C21 C28 H20 CONECT C21 3 C4 C20 C22 CONECT C22 3 C21 C24 N11 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C28 H26 CONECT N11 3 C11 C22 HA CONECT C28 3 C20 C26 H28 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HA 1 N11 CONECT H28 1 C28 END HET L12 31 HETSYN L12 INHIBITOR OF P38 KINASE HETNAM L12 3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE FORMUL L12 C15 H14 N2 RESIDUE L13 24 CONECT N14 3 N5 H141 H142 CONECT N5 3 N14 C1 C4 CONECT C1 3 N5 S6 N2 CONECT S6 1 C1 CONECT N2 3 C1 N3 HN2 CONECT N3 2 N2 C4 CONECT C4 3 N5 N3 C7 CONECT C7 3 C4 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 C13 CONECT C13 4 C8 H131 H132 H133 CONECT H141 1 N14 CONECT H142 1 N14 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET L13 24 HETNAM L13 4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL HETNAM 2 L13 E-3-THIONE FORMUL L13 C9 H10 N4 S1 RESIDUE L15 30 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 H4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C2 C5 C7 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT C14 3 C10 C15 H14 CONECT C15 3 C7 C14 H15 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET L15 30 HETNAM L15 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE FORMUL L15 C12 H15 N3 RESIDUE L17 53 CONECT C8 3 C2 C6 H8 CONECT C2 3 C8 N1 C11 CONECT N1 3 C2 C4 O1 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C5 H6 CONECT C11 4 C2 C1 F1 F2 CONECT C1 4 C11 N18 H11 H12 CONECT N18 3 C1 C21 H18 CONECT C21 3 N18 N2 C3 CONECT N2 3 C21 C10 O28 CONECT C10 3 N2 C24 C33 CONECT C24 3 C10 C25 CL2 CONECT C25 3 C24 C3 H25 CONECT C3 3 C21 C25 H3 CONECT O28 1 N2 CONECT CL2 1 C24 CONECT C33 4 C10 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 C7 H39 CONECT C40 3 C39 C43 C50 CONECT C43 3 C40 C44 H43 CONECT C44 3 C43 C45 CL1 CONECT C45 3 C44 C9 H45 CONECT C50 3 C40 C9 H50 CONECT C9 3 C45 C50 H9 CONECT F1 1 C11 CONECT F2 1 C11 CONECT CL1 1 C44 CONECT O1 1 N1 CONECT C7 4 C39 H71 H72 H73 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H18 1 N18 CONECT H25 1 C25 CONECT H3 1 C3 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H39 1 C39 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H50 1 C50 CONECT H9 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET L17 53 HETSYN L17 2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETH HETSYN 2 L17 YL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETH HETSYN 3 L17 YL]ACETAMIDE HETNAM L17 L17 FORMUL L17 C22 H20 Cl2 F2 N4 O3 RESIDUE L1A 98 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C7 C14 HN1 CONECT C7 3 N1 C8 O1 CONECT C8 4 C7 C9 N2 H8 CONECT C9 4 C4 C8 H91 H92 CONECT O1 1 C7 CONECT N2 3 C8 S2 HN2 CONECT C10 3 N3 C14 O2 CONECT N3 3 C10 C16 HN3 CONECT C11 3 C12 S1 H11 CONECT C12 3 C11 C13 N5 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N1 C10 C13 H14 CONECT S1 2 C11 C15 CONECT N4 3 C15 HN41 HN42 CONECT C15 3 S1 N4 N5 CONECT N5 2 C12 C15 CONECT O2 1 C10 CONECT C16 4 N3 C17 C18 H16 CONECT C17 4 C16 C29 H171 H172 CONECT C18 4 C16 C19 O3 H18 CONECT C19 4 C18 C20 O4 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT O3 2 C18 HO3 CONECT O4 2 C19 HO4 CONECT O5 2 C24 C27 CONECT C24 4 O5 C25 H241 H242 CONECT C25 4 C24 N6 H251 H252 CONECT S2 4 N2 N6 O6 O7 CONECT N6 3 C25 S2 C26 CONECT C26 4 N6 C27 H261 H262 CONECT C27 4 O5 C26 H271 H272 CONECT O6 1 S2 CONECT O7 1 S2 CONECT C28 4 C29 C33 H281 H282 CONECT C29 4 C17 C28 C30 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 4 C28 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET L1A 98 HETNAM L1A N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1, HETNAM 2 L1A 3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-Y HETNAM 3 L1A LMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE FORMUL L1A C33 H50 N6 O7 S2 RESIDUE L1B 49 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N5 H15 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET L1B 49 HETNAM L1B 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPY HETNAM 2 L1B L)QUINOLINIUM FORMUL L1B C19 H24 N5 O1 1+ RESIDUE L1G 83 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 C4 C5 CONECT C3 3 C1 C6 C7 CONECT N1 2 C1 N2 CONECT C4 3 C2 N2 N3 CONECT C5 3 C2 N4 N5 CONECT C6 3 C3 C8 H6 CONECT C7 3 C3 C9 H7 CONECT N2 3 N1 C4 C10 CONECT N3 2 C4 C11 CONECT N4 2 C5 C11 CONECT N5 3 C5 H5N1 H5N2 CONECT C8 3 C6 C12 O1 CONECT C9 3 C7 C12 H9 CONECT C10 4 N2 C13 C14 H10 CONECT C11 3 N3 N4 H11 CONECT C12 3 C8 C9 N6 CONECT O1 2 C8 C15 CONECT C13 4 C10 C16 H131 H132 CONECT C14 4 C10 C17 H141 H142 CONECT N6 3 C12 C18 HA CONECT C15 4 O1 H151 H152 H153 CONECT C16 4 C13 C19 H161 H162 CONECT C17 4 C14 C19 H171 H172 CONECT C18 3 N6 C20 O2 CONECT C19 4 C16 C17 N7 H19 CONECT C20 3 C18 N8 C21 CONECT O2 1 C18 CONECT N7 3 C19 C22 C23 CONECT N8 3 C20 C24 C25 CONECT C21 3 C20 C26 H21 CONECT C22 4 N7 C27 H221 H222 CONECT C23 4 N7 C28 H231 H232 CONECT C24 3 N8 C26 C29 CONECT C25 4 N8 H251 H252 H253 CONECT C26 3 C21 C24 C30 CONECT C27 4 C22 N9 H271 H272 CONECT C28 4 C23 N9 H281 H282 CONECT C29 3 C24 C31 H29 CONECT C30 3 C26 C32 H30 CONECT N9 3 C27 C28 C33 CONECT C31 3 C29 C32 H31 CONECT C32 3 C30 C31 H32 CONECT C33 4 N9 H331 H332 H333 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET L1G 83 HETNAM L1G N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLO HETNAM 2 L1G HEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENY HETNAM 3 L1G L)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE FORMUL L1G C33 H39 N9 O2 RESIDUE L1P 139 CONECT C1 4 O1 C2 H12 H11 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C41 CONECT C3 4 C2 O3 H32 H31 CONECT O3 2 C3 P CONECT P 4 O3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H143 H142 H141 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H193 H192 H191 CONECT C20 4 C18 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H243 H242 H241 CONECT C25 4 C23 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H293 H292 H291 CONECT C30 4 C28 H303 H302 H301 CONECT C41 4 O2 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H443 H442 H441 CONECT C45 4 C43 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H493 H492 H491 CONECT C50 4 C48 C51 H502 H501 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H543 H542 H541 CONECT C55 4 C53 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H593 H592 H591 CONECT C60 4 C58 H603 H602 H601 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H13 1 C13 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H53 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H58 1 C58 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H603 1 C60 CONECT H602 1 C60 CONECT H601 1 C60 END HET L1P 139 HETSYN L1P 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCERO- HETSYN 2 L1P 3-PHOSPHATE HETNAM L1P 3-PHOSPHORYL-[1,2-DI-PHYTANYL]GLYCEROL FORMUL L1P C43 H89 O6 P1 RESIDUE L20 53 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 N3 C11 CONECT N3 2 C2 N4 CONECT N4 3 N3 C6 H4 CONECT C6 3 N4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C6 C10 CONECT C12 3 C9 C13 C36 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 O17 C36 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 N21 C25 H19 CONECT N21 3 C19 H211 H212 CONECT C25 4 C19 C26 H251 H252 CONECT C26 3 C25 C27 C35 CONECT C27 3 C26 N28 H27 CONECT N28 3 C27 C30 H28 CONECT C30 3 N28 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C26 C30 C34 CONECT C36 3 C12 C16 H36 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H36 1 C36 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 N28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET L20 53 HETNAM L20 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL) HETNAM 2 L20 PYRIDIN-3-YL]OXY}PROPAN-2-AMINE FORMUL L20 C24 H23 N5 O1 RESIDUE L24 57 CONECT N2A 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C2 3 N2A N1 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4A C5 CONECT O4A 2 C4 HO4 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C5 C9 H101 H102 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C1B H121 H122 CONECT C1B 3 C12 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C7B 3 C4B O7B N CONECT O7B 1 C7B CONECT N 3 C7B CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT HO4 1 O4A CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET L24 57 HETSYN L24 LY249543 HETNAM L24 [[[2-AMINO-5,6,7,8-TETRAHYDRO-4-HYDROXY-PYRIDO[2,3-D]PY HETNAM 2 L24 RIMIDIN-6-YL]-ETHYL]-PHENYL]-CARBONYL-GLUTAMIC ACID FORMUL L24 C21 H25 N5 O6 RESIDUE L27 81 CONECT O01 2 C02 C44 CONECT C02 3 O01 O03 NP4 CONECT O03 1 C02 CONECT NP4 3 C02 C05 H1 CONECT C05 4 NP4 C06 C36 H2 CONECT C06 4 C05 O07 C08 H3 CONECT O07 2 C06 H4 CONECT C08 4 C06 C09 H5 H6 CONECT C09 4 C08 C10 C17 N29 CONECT C10 4 C09 C11 H7 H8 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C11 C15 H13 CONECT C17 3 C09 O18 C35 CONECT O18 1 C17 CONECT N29 3 C09 C30 H14 CONECT C30 3 N29 C35 H15 CONECT C35 3 C17 C30 C50 CONECT C36 4 C05 C37 H16 H17 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H18 CONECT C39 3 C38 C40 H19 CONECT C40 3 C39 C41 H20 CONECT C41 3 C40 C42 H21 CONECT C42 3 C37 C41 H22 CONECT C44 4 O01 C45 C48 H23 CONECT C45 4 C44 O46 H24 H25 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H26 H27 CONECT C48 4 C44 C47 H28 H29 CONECT C49 4 C50 N54 H30 H31 CONECT C50 4 C35 C49 C51 H32 CONECT C51 3 C50 C52 C55 CONECT C52 3 C51 C53 C58 CONECT C53 3 C52 N54 O59 CONECT N54 3 C49 C53 H33 CONECT C55 3 C51 C56 H34 CONECT C56 3 C55 C57 H35 CONECT C57 3 C56 C58 H36 CONECT C58 3 C52 C57 H37 CONECT O59 1 C53 CONECT H1 1 NP4 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 O07 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 N29 CONECT H15 1 C30 CONECT H16 1 C36 CONECT H17 1 C36 CONECT H18 1 C38 CONECT H19 1 C39 CONECT H20 1 C40 CONECT H21 1 C41 CONECT H22 1 C42 CONECT H23 1 C44 CONECT H24 1 C45 CONECT H25 1 C45 CONECT H26 1 C47 CONECT H27 1 C47 CONECT H28 1 C48 CONECT H29 1 C48 CONECT H30 1 C49 CONECT H31 1 C49 CONECT H32 1 C50 CONECT H33 1 N54 CONECT H34 1 C55 CONECT H35 1 C56 CONECT H36 1 C57 CONECT H37 1 C58 END HET L27 81 HETSYN L27 LDC271 INHIBITOR HETNAM L27 {1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO HETNAM 2 L27 - ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDR HETNAM 3 L27 OXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER FORMUL L27 C35 H37 N3 O6 RESIDUE L2C 75 CONECT O11 1 C11 CONECT C11 3 O11 C12 O42 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O21 1 C21 CONECT C21 3 O21 C22 O41 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C41 4 O41 C42 H411 H412 CONECT O41 2 C21 C41 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C11 C42 CONECT C43 4 C42 O43 H431 H432 CONECT O43 2 C43 HO43 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HO43 1 O43 END HET L2C 75 HETNAM L2C (2S)-3-HYDROXY-2-(NONANOYLOXY)PROPYL LAURATE FORMUL L2C C24 H46 O5 RESIDUE L2G 85 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 C4 C5 CONECT C3 3 C1 C6 C7 CONECT N1 2 C1 N2 CONECT C4 3 C2 N2 N3 CONECT C5 3 C2 N4 N5 CONECT C6 3 C3 C8 H6 CONECT C7 3 C3 C9 H7 CONECT N2 3 N1 C4 C10 CONECT N3 2 C4 C11 CONECT N4 2 C5 C11 CONECT N5 3 C5 H5N1 H5N2 CONECT C8 3 C6 C12 O1 CONECT C9 3 C7 C12 H9 CONECT C10 4 N2 C13 C14 H10 CONECT C11 3 N3 N4 H11 CONECT C12 3 C8 C9 N6 CONECT O1 2 C8 C15 CONECT C13 4 C10 C16 H131 H132 CONECT C14 4 C10 C17 H141 H142 CONECT N6 3 C12 C18 HA CONECT C15 4 O1 H151 H152 H153 CONECT C16 4 C13 C19 H161 H162 CONECT C17 4 C14 C19 H171 H172 CONECT C18 3 N6 C20 O2 CONECT C19 4 C16 C17 N7 H19 CONECT C20 3 C18 N8 C21 CONECT O2 1 C18 CONECT N7 3 C19 C22 C23 CONECT N8 3 C20 C24 C25 CONECT C21 3 C20 C26 H21 CONECT C22 4 N7 C27 H221 H222 CONECT C23 4 N7 C28 H231 H232 CONECT C24 3 N8 C26 C29 CONECT C25 4 N8 H251 H252 H253 CONECT C26 3 C21 C24 C30 CONECT C27 4 C22 N9 H271 H272 CONECT C28 4 C23 N9 H281 H282 CONECT C29 3 C24 C31 H29 CONECT C30 3 C26 C32 H30 CONECT N9 3 C27 C28 C33 CONECT C31 3 C29 C32 H31 CONECT C32 3 C30 C31 H32 CONECT C33 3 N9 C34 O3 CONECT C34 4 C33 H341 H342 H343 CONECT O3 1 C33 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET L2G 85 HETNAM L2G N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4 HETNAM 2 L2G -AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENY HETNAM 3 L2G L)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE FORMUL L2G C34 H39 N9 O3 RESIDUE L2P 134 CONECT C1 4 O1 C2 H12 H11 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C41 CONECT C3 4 C2 O3 H32 H31 CONECT O3 2 C3 H3O CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H143 H142 H141 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H193 H192 H191 CONECT C20 4 C18 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H243 H242 H241 CONECT C25 4 C23 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H293 H292 H291 CONECT C30 4 C28 H303 H302 H301 CONECT C41 4 O2 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H443 H442 H441 CONECT C45 4 C43 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H493 H492 H491 CONECT C50 4 C48 C51 H502 H501 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H543 H542 H541 CONECT C55 4 C53 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H593 H592 H591 CONECT C60 4 C58 H603 H602 H601 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H3O 1 O3 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H13 1 C13 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H53 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H58 1 C58 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H603 1 C60 CONECT H602 1 C60 CONECT H601 1 C60 END HET L2P 134 HETSYN L2P 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCEROL HETNAM L2P 2,3-DI-PHYTANYL-GLYCEROL FORMUL L2P C43 H88 O3 RESIDUE L34 55 CONECT N2A 3 C2 HN21 HN22 CONECT N1 2 C2 C8A CONECT C2 3 N2A N1 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4A C4A CONECT O4A 2 C4 HO4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 CX CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT CX 3 N5 OX N10 CONECT OX 1 CX CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 CX C9 C1B CONECT C1B 3 N10 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C7B 3 C4B O7B N CONECT O7B 1 C7B CONECT N 3 C7B CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT HO4 1 O4A CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET L34 55 HETSYN L34 LY345899 HETNAM L34 4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6,8, HETNAM 2 L34 9B-PENTAAZA-CYCLOPENTA[A]NAPHTHALEN-2-YL)-PHENYLCARBONY HETNAM 3 L34 L-GLUTAMIC ACID FORMUL L34 C20 H21 N7 O7 RESIDUE L35 41 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 N2 O1 CONECT C8 3 C9 C13 O2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C15 C16 C17 O2 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 3 C14 O3 O4 CONECT N1 3 C1 C7 HN1 CONECT N2 3 C7 C11 HN2 CONECT O1 1 C7 CONECT O2 2 C8 C14 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT CL1 1 C5 CONECT CL2 1 C3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO3 1 O3 END HET L35 41 HETNAM L35 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOX HETNAM 2 L35 Y]-2-METHYLPROPANOIC ACID FORMUL L35 C17 H16 Cl2 N2 O4 RESIDUE L37 50 CONECT N2A 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C2 3 N2A N1 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4A C5 CONECT O4A 2 C4 HO4 CONECT N5A 3 C5 HN51 HN52 CONECT C5 3 C4 N5A C6 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8A N9 CONECT O8A 1 C8 CONECT N9 3 C8 C1B HN9 CONECT C1B 3 N9 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C7B 3 C4B O7B N CONECT O7B 1 C7B CONECT N 3 C7B CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT HO4 1 O4A CONECT HN51 1 N5A CONECT HN52 1 N5A CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET L37 50 HETSYN L37 LY374571 HETNAM L37 [[N'-(2,5-DIAMINO-6-HYDROXY-PYRIMIDIN-4-YL)-UREAYL]-PHE HETNAM 2 L37 N-4-YL]-CARBONYL-GLUTAMIC ACID FORMUL L37 C17 H19 N7 O7 RESIDUE L3G 79 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 C4 C5 CONECT C3 3 C1 C6 C7 CONECT N1 2 C1 N2 CONECT C4 3 C2 N2 N3 CONECT C5 3 C2 N4 N5 CONECT C6 3 C3 C8 H6 CONECT C7 3 C3 C9 H7 CONECT N2 3 N1 C4 C10 CONECT N3 2 C4 C11 CONECT N4 2 C5 C11 CONECT N5 3 C5 H5N1 H5N2 CONECT C8 3 C6 C12 O1 CONECT C9 3 C7 C12 H9 CONECT C11 3 N3 N4 H11 CONECT C12 3 C8 C9 N6 CONECT O1 2 C8 C15 CONECT C13 4 C16 O3 H131 H132 CONECT C14 4 C17 O3 H141 H142 CONECT N6 3 C12 C18 HA CONECT C15 4 O1 H151 H152 H153 CONECT C16 4 C13 C19 H161 H162 CONECT C17 4 C14 C19 H171 H172 CONECT C18 3 N6 C20 O2 CONECT C19 4 C16 C17 N7 H19 CONECT C20 3 C18 N8 C21 CONECT O2 1 C18 CONECT N7 3 C19 C22 C23 CONECT N8 3 C20 C24 C25 CONECT C21 3 C20 C26 H21 CONECT C22 4 N7 C27 H221 H222 CONECT C23 4 N7 C28 H231 H232 CONECT C24 3 N8 C26 C29 CONECT C25 4 N8 H251 H252 H253 CONECT C26 3 C21 C24 C30 CONECT C27 4 C22 C10 H271 H272 CONECT C28 4 C23 C10 H281 H282 CONECT C29 3 C24 C31 H29 CONECT C30 3 C26 C32 H30 CONECT C10 4 N2 C27 C28 H10 CONECT C31 3 C29 C32 H31 CONECT C32 3 C30 C31 H32 CONECT O3 2 C13 C14 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H10 1 C10 CONECT H31 1 C31 CONECT H32 1 C32 END HET L3G 79 HETNAM L3G N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN- HETNAM 2 L3G 4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL HETNAM 3 L3G )-1-METHYL-1H-INDOLE-2-CARBOXAMIDE FORMUL L3G C32 H36 N8 O3 RESIDUE L3P 153 CONECT C1 4 C2 O1 H12 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H32 H31 CONECT C4 4 C5 O4 H42 H41 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H62 H61 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 P1 CONECT O4 2 C4 P1 CONECT O5 2 C5 H5O CONECT O6 2 C6 P2 CONECT O1P 1 P1 CONECT O2P 1 P1 CONECT O4P 1 P2 CONECT O5P 1 P2 CONECT O6P 2 P2 HOP6 CONECT P1 4 O3 O4 O1P O2P CONECT P2 4 O6 O4P O5P O6P CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H143 H142 H141 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H193 H192 H191 CONECT C20 4 C18 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H243 H242 H241 CONECT C25 4 C23 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H293 H292 H291 CONECT C30 4 C28 H303 H302 H301 CONECT C41 4 O2 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H443 H442 H441 CONECT C45 4 C43 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H493 H492 H491 CONECT C50 4 C48 C51 H502 H501 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H543 H542 H541 CONECT C55 4 C53 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H593 H592 H591 CONECT C60 4 C58 H603 H602 H601 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H5O 1 O5 CONECT HOP6 1 O6P CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H13 1 C13 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H53 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H58 1 C58 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H603 1 C60 CONECT H602 1 C60 CONECT H601 1 C60 END HET L3P 153 HETNAM L3P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCE HETNAM 2 L3P ROL-1'-PHOSPHATE FORMUL L3P C46 H94 O11 P2 2- RESIDUE L47 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 CL35 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C3 N12 C15 CONECT N12 2 C11 N13 CONECT N13 3 N12 C14 C20 CONECT C14 4 N13 C15 C18 H14 CONECT C15 4 C11 C14 H151 H152 CONECT C18 3 C14 C26 C30 CONECT C20 3 N13 C21 O25 CONECT C21 4 C20 H211 H212 H213 CONECT O25 1 C20 CONECT C26 3 C18 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O36 CONECT C30 3 C18 C29 H30 CONECT CL35 1 C4 CONECT O36 2 C29 H36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H36 1 O36 END HET L47 37 HETNAM L47 3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRA HETNAM 2 L47 ZOL-5-YL]PHENOL FORMUL L47 C17 H15 Cl1 N2 O2 RESIDUE L4C 34 CONECT O17 2 C9 H17 CONECT C9 3 O17 O16 C10 CONECT O16 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C8 H111 H112 CONECT C8 3 C11 C12 N1 CONECT C12 3 C8 O19 O18 CONECT O19 1 C12 CONECT O18 2 C12 H18 CONECT N1 2 C8 O13 CONECT O13 2 N1 C5 CONECT C5 4 O13 C3 H5C1 H5C2 CONECT C3 4 C5 N2 C4 H3 CONECT N2 3 C3 C6 H2 CONECT C6 3 N2 C7 O15 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT O15 1 C6 CONECT C4 3 C3 O14 OXT CONECT O14 1 C4 CONECT OXT 2 C4 HOT CONECT H17 1 O17 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 O18 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3 1 C3 CONECT H2 1 N2 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT HOT 1 OXT END HET L4C 34 HETSYN L4C LACTIVICIN HETNAM L4C (2E)-2-{[(2S)-2-(ACETYLAMINO)-2-CARBOXYETHOXY]IMINO}PEN HETNAM 2 L4C TANEDIOIC ACID FORMUL L4C C10 H14 N2 O8 RESIDUE L4G 68 CONECT C5 3 C10 C2 C11 CONECT C6 3 C2 C12 H6 CONECT C7 3 C13 C3 C12 CONECT C8 3 C3 C14 H8 CONECT C10 3 C5 C17 H10 CONECT C13 3 C7 C19 H13 CONECT C15 3 C20 C9 H15 CONECT C17 3 C10 C22 H17 CONECT C20 3 C15 C24 H20 CONECT C21 3 C24 C16 H21 CONECT C22 3 C17 C18 S25 CONECT C24 3 C20 C21 O26 CONECT C1 3 C2 C3 O4 CONECT C2 3 C5 C6 C1 CONECT C3 3 C7 C8 C1 CONECT O4 2 C1 C9 CONECT C9 3 C15 O4 C16 CONECT C11 3 C5 C18 H11 CONECT C12 3 C6 C7 H12 CONECT C14 3 C8 C19 H14 CONECT C16 3 C21 C9 H16 CONECT C18 3 C22 C11 H18 CONECT C19 3 C13 C14 O23 CONECT O23 2 C19 H23 CONECT S25 4 C22 C27 O28 O29 CONECT O26 2 C24 C30 CONECT C27 4 S25 H271 H272 H273 CONECT O28 1 S25 CONECT O29 1 S25 CONECT C30 4 O26 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 C35 H331 H332 CONECT C34 4 N32 C36 H341 H342 CONECT C35 4 C33 C37 H351 H352 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C35 C36 H371 H372 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H23 1 O23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 END HET L4G 68 HETNAM L4G 6-(4-METHYLSULFONYL-PHENYL)-5-[4-(2-PIPERIDIN-1-YLETHOX HETNAM 2 L4G Y)PHENOXY]NAPHTHALEN-2-OL FORMUL L4G C30 H31 N1 O5 S1 RESIDUE L4P 150 CONECT C1 4 C2 O1 H12 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H32 H31 CONECT C4 4 C5 O4 H42 H41 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H62 H61 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 P1 CONECT O4 2 C4 P1 CONECT O5 2 C5 H5O CONECT O6 2 C6 H6O CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT P1 4 O3 O4 O1P O2P CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H143 H142 H141 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H193 H192 H191 CONECT C20 4 C18 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H243 H242 H241 CONECT C25 4 C23 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H293 H292 H291 CONECT C30 4 C28 H303 H302 H301 CONECT C41 4 O2 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H443 H442 H441 CONECT C45 4 C43 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H493 H492 H491 CONECT C50 4 C48 C51 H502 H501 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H543 H542 H541 CONECT C55 4 C53 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H593 H592 H591 CONECT C60 4 C58 H603 H602 H601 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H5O 1 O5 CONECT H6O 1 O6 CONECT HOP2 1 O2P CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H13 1 C13 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H53 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H58 1 C58 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H603 1 C60 CONECT H602 1 C60 CONECT H601 1 C60 END HET L4P 150 HETSYN L4P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCE HETSYN 2 L4P ROL HETNAM L4P 3-[GLYCEROLYLPHOSPHONYL]-[1,2-DI-PHYTANYL]GLYCEROL FORMUL L4P C46 H95 O8 P1 RESIDUE L75 96 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 N3 H21 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 H1 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H111 CONECT O2 2 C11 H2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 H3 CONECT C22 4 N4 C23 C30 H221 CONECT C23 4 C22 O4 C24 H231 CONECT O4 2 C23 H4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 C30 H291 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C38 H311 H312 CONECT C32 3 C33 C37 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 O5 CONECT C35 3 C34 C36 C39 CONECT C36 3 C35 C37 H361 CONECT C37 3 C32 C36 H371 CONECT O5 2 C34 C38 CONECT C38 3 C31 O5 C39 CONECT C39 3 C35 C38 H391 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H1 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H3 1 N4 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H391 1 C39 END HET L75 96 HETSYN L75 L-756,423 HETNAM L75 N-[2(R)-HYDROXY-1(S)-INDANYL]-2(R)-PHENYLMETHYL-4(S)-HY HETNAM 2 L75 DROXY-5-[4-[2-BENZOFURANYLMETHYL]-2(S)-[TERT-BUTYLAMINO HETNAM 3 L75 CARBONYL]-PIPERAZINYL]-PENTANEAMIDE FORMUL L75 C39 H48 N4 O5 RESIDUE L79 58 CONECT C 4 C1 C3 H1A H2A CONECT C1 4 C O C4 H1 CONECT O 2 C1 C2 CONECT C2 4 O C3 C11 H2 CONECT C3 4 C C2 C8 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O1 O7 CONECT O1 2 C6 HO1 CONECT O7 1 C6 CONECT C8 3 C3 C9 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 H11 CONECT C12 3 C8 C13 C25 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 4 C14 C16 C17 C18 CONECT C16 4 C15 C22 H161 H162 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C15 H181 H182 H183 CONECT C19 3 C14 C20 C24 CONECT C20 4 C19 C21 C22 C23 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C16 C20 H221 H222 CONECT C23 4 C20 H231 H232 H233 CONECT C24 3 C19 C25 H24 CONECT C25 3 C12 C24 H25 CONECT H1A 1 C CONECT H2A 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET L79 58 HETNAM L79 (S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2- HETNAM 2 L79 NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC HETNAM 3 L79 ACID FORMUL L79 C25 H30 O3 RESIDUE L86 69 CONECT C8 3 C2 C6 H8 CONECT C2 3 C8 C10 C11 CONECT C10 3 C2 C4 H10 CONECT C4 3 C10 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C5 H6 CONECT C11 4 C2 C1 H111 H112 CONECT C1 4 C11 N18 C7 H1 CONECT N18 3 C1 C21 H18 CONECT C21 3 N18 C22 N3 CONECT C22 3 C21 N23 O28 CONECT N23 3 C22 C24 C33 CONECT C24 3 N23 C25 CL2 CONECT C25 3 C24 N3 H25 CONECT N3 2 C21 C25 CONECT O28 1 C22 CONECT CL2 1 C24 CONECT C33 4 N23 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 H391 H392 CONECT C40 3 C39 C43 C15 CONECT C43 3 C40 C44 C9 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C50 H45 CONECT C15 3 C40 C50 H15 CONECT C9 4 C43 C3 H91 H92 CONECT C50 3 C45 C15 H50 CONECT C3 4 C9 N5 H31 H32 CONECT C7 4 C1 N2 H71 H72 CONECT N2 3 C7 C14 H2 CONECT N5 3 C3 C12 HN5 CONECT C12 4 N5 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N2 C13 H141 H142 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H18 1 N18 CONECT H25 1 C25 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H15 1 C15 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H50 1 C50 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 N2 CONECT HN5 1 N5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET L86 69 HETSYN L86 COMPOUND 31 HETNAM L86 (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18 HETNAM 2 L86 ,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZA HETNAM 3 L86 CYCLOHENICOSINE-3,24-DIONE FORMUL L86 C27 H33 Cl1 N6 O2 RESIDUE L98 29 CONECT S 2 C1 HS CONECT C1 4 S C2 H11A H12 CONECT C2 4 C1 C3 C13 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 N9 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 H8 CONECT N9 3 C5 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 2 C10 H11 CONECT N12 3 C10 H121 H122 CONECT C13 3 C2 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H15 CONECT HS 1 S CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H15 1 O15 END HET L98 29 HETSYN L98 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID HETNAM L98 (2R)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-SULFANYL HETNAM 2 L98 PROPANOIC ACID FORMUL L98 C10 H13 N3 O2 S1 RESIDUE LA 1 END HET LA 1 HETNAM LA LANTHANUM (III) ION FORMUL LA La1 3+ RESIDUE LA1 76 CONECT O70 1 C69 CONECT C69 3 O70 N71 C30 CONECT N71 3 C69 C73 H71 CONECT C73 4 N71 H731 H732 H733 CONECT C30 4 C69 C49 N2 H30 CONECT C49 4 C30 C52 H491 H492 CONECT C52 3 C49 C59 C53 CONECT C59 3 C52 C58 H59 CONECT C58 3 C59 C61 C57 CONECT C61 3 C58 C63 H61 CONECT C63 3 C61 C65 H63 CONECT C65 3 C63 C67 H65 CONECT C67 3 C65 C57 H67 CONECT C57 3 C58 C67 C55 CONECT C55 3 C57 C53 H55 CONECT C53 3 C52 C55 H53 CONECT N2 3 C30 C3 C1 CONECT C3 4 N2 C6 H31 H32 CONECT C6 4 C3 C9 H61A H62 CONECT C9 3 C6 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C14 C1 H12 CONECT C14 4 C12 C17 H141 H142 CONECT C17 4 C14 C23 C19 H17 CONECT C23 4 C17 H231 H232 H233 CONECT C19 4 C17 H191 H192 H193 CONECT C1 3 N2 C12 O32 CONECT O32 1 C1 CONECT C27 4 N11 C33 H271 H272 CONECT C33 3 C27 C39 C34 CONECT C39 3 C33 C38 H39 CONECT C38 3 C39 C41 C37 CONECT C41 3 C38 C43 H41 CONECT C43 3 C41 C45 H43 CONECT C45 3 C43 C47 H45 CONECT C47 3 C45 C37 H47 CONECT C37 3 C38 C47 N36 CONECT N36 2 C37 C34 CONECT C34 3 C33 N36 H34 CONECT H71 1 N71 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H733 1 C73 CONECT H30 1 C30 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H67 1 C67 CONECT H55 1 C55 CONECT H53 1 C53 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H61A 1 C6 CONECT H62 1 C6 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H34 1 C34 END HET LA1 76 HETSYN LA1 (S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[ HETSYN 2 LA1 1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMID HETSYN 3 LA1 E HETNAM LA1 (2R)-2-[3-ISOBUTYL-2,5-DIOXO-4-(QUINOLIN-3-YLMETHYL)-1, HETNAM 2 LA1 4-DIAZEPAN-1-YL]-N-METHYL-3-(2-NAPHTHYL)PROPANAMIDE FORMUL LA1 C33 H36 N4 O3 RESIDUE LAB 56 CONECT O5 1 C18 CONECT C18 3 O5 N1 S1 CONECT N1 3 C18 C16 HN1 CONECT C16 4 N1 C17 C15 H16 CONECT C17 4 C16 S1 H171 H172 CONECT S1 2 C18 C17 CONECT C15 4 C16 O4 C14 O3 CONECT O4 2 C15 HO4 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 O2 C12 H13 CONECT O2 2 C13 C1 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 O3 C10 H11 CONECT O3 2 C15 C11 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C20 C7 H8 CONECT C20 4 C8 H201 H202 H203 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 3 C4 C19 C2 CONECT C19 4 C3 H191 H192 H193 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO4 1 O4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H2 1 C2 END HET LAB 56 HETNAM LAB LATRUNCULIN B FORMUL LAB C20 H29 N1 O5 S1 RESIDUE LAC 12 CONECT C1 3 C2 O1 OXT CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT OXT 2 C1 HXT CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET LAC 12 HETNAM LAC LACTIC ACID FORMUL LAC C3 H6 O3 RESIDUE LAD 58 CONECT N 3 CA H2A H1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB CD HG2 HG1 CONECT CD 4 CG CE HD2 HD1 CONECT CE 4 CD NZ HE2 HE1 CONECT NZ 3 CE HZ2 HZ1 CONECT C 3 CA O O3A CONECT O 1 C CONECT PA 4 O5' O1A O2A O3A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H62 H61 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2O1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3O1 CONECT O1A 1 PA CONECT O2A 2 PA H2AO CONECT O3A 2 C PA CONECT H2A 1 N CONECT H1 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HD2 1 CD CONECT HD1 1 CD CONECT HE2 1 CE CONECT HE1 1 CE CONECT HZ2 1 NZ CONECT HZ1 1 NZ CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H62 1 N6 CONECT H61 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2O1 1 O2' CONECT H3' 1 C3' CONECT H3O1 1 O3' CONECT H2AO 1 O2A END HET LAD 58 HETNAM LAD ADENOSINE-5'-[LYSYL-PHOSPHATE] FORMUL LAD C16 H26 N7 O8 P1 RESIDUE LAE 36 CONECT C1 4 C2 C5 N11 H11 CONECT C2 3 C1 O3 O10 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 H41 H42 CONECT C5 4 C1 C4 H51 H52 CONECT O10 1 C2 CONECT N11 3 C1 C13 H111 CONECT C13 3 N11 C14 O35 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C18 O36 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C22 4 C19 C25 H221 H222 CONECT C25 4 C22 C28 H251 H252 CONECT C28 4 C25 H281 H282 H283 CONECT O35 1 C13 CONECT O36 1 C15 CONECT H11 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H111 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET LAE 36 HETSYN LAE N-(3-OXO-OCTANAL-1-YL)-HOMOSERINE LACTONE HETNAM LAE 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE FORMUL LAE C12 H19 N1 O4 RESIDUE LAF 16 CONECT C4 3 C5 C3 O4 CONECT C5 4 C4 F H5C1 H5C2 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 OH1 CONECT O4 1 C4 CONECT O1 1 C1 CONECT OH1 2 C1 H1 CONECT F 1 C5 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1 1 OH1 END HET LAF 16 HETNAM LAF 5-FLUOROLEVULINIC ACID FORMUL LAF C5 H7 F1 O3 RESIDUE LAG 67 CONECT CA1 3 NA1 CA2 NA5 CONECT NA1 2 CA1 OA7 CONECT OA7 2 NA1 HA7 CONECT CA2 4 CA1 OA2 CA3 HA2 CONECT OA2 2 CA2 H8 CONECT CA3 4 CA2 OA3 CA4 HA3 CONECT OA3 2 CA3 H7 CONECT CA4 4 CA3 OA4 CA5 HA4 CONECT OA4 2 CA4 CB1 CONECT CA5 4 CA4 NA5 CA6 H1 CONECT NA5 3 CA1 CA5 HA5 CONECT CA6 4 CA5 OA6 HA61 HA62 CONECT OA6 2 CA6 HA6 CONECT CB1 4 OA4 CB2 OB5 HB1 CONECT CB2 4 CB1 CB3 OB2 HB2 CONECT CB3 4 CB2 CB4 OB3 HB3 CONECT CB4 4 CB3 CB5 OB4 HB4 CONECT CB5 4 CB4 CB6 OB5 HB5 CONECT CB6 4 CB5 OB6 HB61 HB62 CONECT OB2 2 CB2 H6 CONECT OB3 2 CB3 H5 CONECT OB4 2 CB4 CD1 CONECT OB5 2 CB1 CB5 CONECT OB6 2 CB6 HB6 CONECT CD1 4 OB4 CD2 OD5 HD1 CONECT CD2 4 CD1 CD3 OD2 HD2 CONECT CD3 4 CD2 CD4 OD3 HD3 CONECT CD4 4 CD3 CD5 OD4 HD4 CONECT CD5 4 CD4 CD6 OD5 HD5 CONECT CD6 4 CD5 OD6 HD61 HD62 CONECT OD2 2 CD2 H4 CONECT OD3 2 CD3 H3 CONECT OD4 2 CD4 H2 CONECT OD5 2 CD1 CD5 CONECT OD6 2 CD6 HD6 CONECT HA7 1 OA7 CONECT HA2 1 CA2 CONECT H8 1 OA2 CONECT HA3 1 CA3 CONECT H7 1 OA3 CONECT HA4 1 CA4 CONECT H1 1 CA5 CONECT HA5 1 NA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA6 1 OA6 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT H6 1 OB2 CONECT H5 1 OB3 CONECT HB6 1 OB6 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HD5 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT H4 1 OD2 CONECT H3 1 OD3 CONECT H2 1 OD4 CONECT HD6 1 OD6 END HET LAG 67 HETSYN LAG MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5-LACTAM HETNAM LAG MALTOSYL-ALPHA (1,4)-(Z,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6 HETNAM 2 LAG -HYDROXYMETHYL-PIPERIDIN-2-ONE OXIME FORMUL LAG C18 H32 N2 O15 RESIDUE LAK 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C6' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 O1 C5' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' END HET LAK 45 HETSYN LAK ALLOLACTOSE HETNAM LAK BETA-D-GALACTOPYRANOSYL-1-6-BETA-D-GLUCOPYRANOSE FORMUL LAK C12 H22 O11 RESIDUE LAL 19 CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 O CA OXT CONECT O 1 C CONECT N 3 CA CH1 CH2 CONECT CA 4 CB C N HA CONECT CH1 4 N HH11 HH12 HH13 CONECT CH2 4 N HH21 HH22 HH23 CONECT OXT 2 C HXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH13 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HXT 1 OXT END HET LAL 19 HETNAM LAL N,N-DIMETHYL-L-ALANINE FORMUL LAL C5 H11 N1 O2 RESIDUE LAM 78 CONECT C1 4 C2 O5 S3A H11 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H41 CONECT O4 2 C4 HO41 CONECT C5 4 C4 O5 C6 H51 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO61 CONECT C1A 4 C2A O1A O5A H1A1 CONECT C2A 4 C1A C3A O2A H2A1 CONECT C3A 4 C2A C4A S3A H3A1 CONECT C4A 4 C3A C5A O4A H4A1 CONECT C5A 4 C4A C6A O5A H5A1 CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1A 2 C1A C3B CONECT O2A 2 C2A HA21 CONECT O4A 2 C4A HA41 CONECT S3A 2 C1 C3A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HA61 CONECT C1B 4 C2B O1B O5B H1B1 CONECT C2B 4 C1B C3B O2B H2B1 CONECT C3B 4 O1A C2B C4B H3B1 CONECT C4B 4 C3B C5B O4B H4B1 CONECT C5B 4 C4B C6B O5B H5B1 CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O1B 2 C1B C1' CONECT O2B 2 C2B HB21 CONECT O4B 2 C4B HB41 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HB61 CONECT C1' 3 O1B C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' N4' CONECT C5' 3 C4' C6' H5'1 CONECT C6' 3 C1' C5' H6'1 CONECT N4' 3 C4' O'5 O'6 CONECT O'5 1 N4' CONECT O'6 1 N4' CONECT H11 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT HO41 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO61 1 O6 CONECT H1A1 1 C1A CONECT H2A1 1 C2A CONECT H3A1 1 C3A CONECT H4A1 1 C4A CONECT H5A1 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HA21 1 O2A CONECT HA41 1 O4A CONECT HA61 1 O6A CONECT H1B1 1 C1B CONECT H2B1 1 C2B CONECT H3B1 1 C3B CONECT H4B1 1 C4B CONECT H5B1 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HB21 1 O2B CONECT HB41 1 O4B CONECT HB61 1 O6B CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H5'1 1 C5' CONECT H6'1 1 C6' END HET LAM 78 HETSYN LAM 4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE HETNAM LAM 4'-NITROPHENYL-S-(BETA-D-GLUCOPYRANOSYL)-(1-3)-(3-THIO- HETNAM 2 LAM BETA-D-GLUCOPYRANOSYL)-(1-3)-BETA-D-GLUCOPYRANOSIDE FORMUL LAM C24 H35 N1 O17 S1 RESIDUE LAN 81 CONECT C6 3 C5 C24 C7 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 4 C4 C25 C1 H3 CONECT C25 4 C3 C26 C27 C28 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C25 O29 C30 H28 CONECT O29 2 C28 H29 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C1 H311 H312 CONECT C1 4 C3 C31 C2 C24 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT C24 3 C6 C1 C23 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C10 H221 H222 CONECT C10 4 C22 C11 C7 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C7 4 C6 C10 C8 C9 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C9 4 C7 C21 H9C1 H9C2 CONECT C21 4 C9 C12 H211 H212 CONECT C12 4 C10 C21 C13 H12 CONECT C13 4 C12 C20 C14 H13 CONECT C20 4 C13 H201 H202 H203 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C19 C18 CONECT C19 4 C17 H191 H192 H193 CONECT C18 4 C17 H181 H182 H183 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 C3 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 C28 CONECT H29 1 O29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET LAN 81 HETNAM LAN LANOSTEROL FORMUL LAN C30 H50 O1 RESIDUE LAP 72 CONECT O1 2 C1 C13 CONECT O2 1 C1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 O1 C14 H131 H132 CONECT C14 4 C13 C15 O3 H14 CONECT C15 4 C14 O4 H151 H152 CONECT C16 4 C17 O6 H161 H162 CONECT C17 4 C16 N8 H171 H172 CONECT C18 4 N8 H181 H182 H183 CONECT C19 4 N8 H191 H192 H193 CONECT C20 4 N8 H201 H202 H203 CONECT O3 2 C14 HO3 CONECT O4 2 C15 P9 CONECT O5 1 P9 CONECT O6 2 C16 P9 CONECT O7 2 P9 HO7 CONECT N8 4 C17 C18 C19 C20 CONECT P9 4 O4 O5 O6 O7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT HO7 1 O7 END HET LAP 72 HETSYN LAP L-ALFA-LYSOPHOSPHATIDYLCHOLINE, LAUROYL HETNAM LAP [2-((1-OXODODECANOXY-(2-HYDROXY-3-PROPANYL))-PHOSPHONAT HETNAM 2 LAP E-OXY)-ETHYL]-TRIMETHYLAMMONIUM FORMUL LAP C20 H43 N1 O7 P1 1+ RESIDUE LAQ 60 CONECT O2P 2 P HO2P CONECT P 4 O2P O1P O3P O5' CONECT O1P 1 P CONECT O3P 2 P C10 CONECT C10 3 O3P C11 O10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 S15 C16 H15 CONECT S15 2 C15 S17 CONECT S17 2 S15 C17 CONECT C17 4 S17 C16 H171 H172 CONECT C16 4 C15 C17 H161 H162 CONECT O10 1 C10 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO2P 1 O2P CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET LAQ 60 HETSYN LAQ LIPOYL-AMP HETNAM LAQ 5'-O-[(R)-({5-[(3R)-1,2-DITHIOLAN-3-YL]PENTANOYL}OXY)(H HETNAM 2 LAQ YDROXY)PHOSPHORYL]ADENOSINE FORMUL LAQ C18 H26 N5 O8 P1 S2 RESIDUE LAR 60 CONECT S1 2 C19 C20 CONECT N1 3 C18 C20 HN1 CONECT O1 1 C1 CONECT O2 2 C1 C15 CONECT O3 2 C13 C17 CONECT O4 2 C17 HO4 CONECT O5 1 C20 CONECT C1 3 O1 O2 C2 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C21 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 4 C9 C11 C22 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 O3 C12 C14 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 O2 C14 C16 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 O3 O4 C16 C18 CONECT C18 4 N1 C17 C19 H181 CONECT C19 4 S1 C18 H191 H192 CONECT C20 3 S1 N1 O5 CONECT C21 4 C3 H211 H212 H213 CONECT C22 4 C10 H221 H222 H223 CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET LAR 60 HETSYN LAR 4-(17-HYDROXY-5,12-DIMETHYL-3-OXO-2,16-DIOXABICYCLO[13. HETSYN 2 LAR 3.1]NONADECA-4,8,10-TRIEN-17-YL)-2-THIAZOLIDINONE HETNAM LAR LATRUNCULIN A FORMUL LAR C22 H31 N1 O5 S1 RESIDUE LAT 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET LAT 45 HETNAM LAT LACTOSE FORMUL LAT C12 H22 O11 RESIDUE LAU 38 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET LAU 38 HETNAM LAU DODECANOIC ACID FORMUL LAU C12 H24 O2 RESIDUE LAX 56 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET LAX 56 HETSYN LAX DIHOMO-GAMMA-LINOLENIC ACID HETNAM LAX EICOSA-8,11,14-TRIENOIC ACID FORMUL LAX C20 H34 O2 RESIDUE LAZ 23 CONECT O7 1 C7 CONECT C7 3 O7 N8 C6 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C10 H9C1 H9C2 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 CL3 C2 CONECT CL3 1 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H8 1 N8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 END HET LAZ 23 HETSYN LAZ 4-CHLORO-N-(2-HYDROXYETHYL)BENZAMIDE HETNAM LAZ N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE FORMUL LAZ C9 H10 Cl1 N1 O2 RESIDUE LBT 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 C4' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HD CONECT O2' 2 C2' HE CONECT O3' 2 C3' HF CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HD 1 O1' CONECT HE 1 O2' CONECT HF 1 O3' CONECT H6' 1 O6' END HET LBT 45 HETNAM LBT LACTOSE FORMUL LBT C12 H22 O11 RESIDUE LBV 79 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT CAC 3 CBC C3C HAC1 CONECT C3C 3 CAC C4C C2C CONECT C4C 3 C3C N_C CHD CONECT N_C 3 C4C C1C HN_C CONECT C1C 3 N_C O_C C2C CONECT O_C 1 C1C CONECT C2C 4 C3C C1C CMC H2C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CHD 3 C4C C1D HHD1 CONECT C1D 3 CHD N_D C2D CONECT N_D 3 C1D C4D HN_D CONECT C4D 3 N_D C3D CHA CONECT C3D 3 C4D CAD C2D CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O2D O1D CONECT O2D 2 CGD HO2D CONECT O1D 1 CGD CONECT C2D 3 C1D C3D CMD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CHA 3 C4D C1A HHA1 CONECT C1A 3 CHA C2A N_A CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O2A O1A CONECT O2A 2 CGA HO2A CONECT O1A 1 CGA CONECT C3A 3 C2A CMA C4A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C4A 3 C3A N_A CHB CONECT N_A 2 C1A C4A CONECT CHB 3 C4A C1B HHB1 CONECT C1B 3 CHB C2B N_B CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C2B CAB C4B CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C4B 3 C3B O_B N_B CONECT O_B 1 C4B CONECT N_B 3 C1B C4B HN1 CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HAC1 1 CAC CONECT HN_C 1 N_C CONECT H2C 1 C2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HHD1 1 CHD CONECT HN_D 1 N_D CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HO2D 1 O2D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HHA1 1 CHA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HO2A 1 O2A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HHB1 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HN1 1 N_B END HET LBV 79 HETSYN LBV 2(R),3(E)- PHYTOCHROMOBILIN HETNAM LBV 3-{(2Z)-2-{[3-(2-CARBOXYETHYL)-5-{(Z)-[(3E,4S)-3-ETHYLI HETNAM 2 LBV DENE-4-METHYL-5-OXOPYRROLIDIN-2-YLIDENE]METHYL}-4-METHY HETNAM 3 LBV L-1H-PYRROL-2-YL]METHYLENE}-4-METHYL-5-[(Z)-(3-METHYL-5 HETNAM 4 LBV -OXO-4-VINYL-1,5-DIHYDRO-2H-PYRROL-2-YLIDENE)METHYL]-2H HETNAM 5 LBV -PYRROL-3-YL}PROPANOIC ACID FORMUL LBV C33 H36 N4 O6 RESIDUE LC 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET LC 35 HETNAM LC L-CYTIDINE-5'-MONOPHOSPHATE FORMUL LC C9 H14 N3 O8 P1 RESIDUE LCA 38 CONECT P 4 O1P O5' O2P OXT CONECT O1P 2 P H1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT C4 3 N9 C5 N3 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 N6 N1 CONECT C2' 4 C3' C1' O2' H2'1 CONECT N6 3 C6 H61 H62 CONECT C4' 4 C5' C3' C6' O4' CONECT C1' 4 N9 C2' O4' H1' CONECT C2 3 N1 N3 H2 CONECT N1 2 C6 C2 CONECT O4' 2 C4' C1' CONECT O2P 1 P CONECT N3 2 C4 C2 CONECT O3' 2 C3' HB CONECT OXT 2 P HA CONECT O2' 2 C6' C2' CONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H3' 1 C3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H61 1 N6 CONECT H62 1 N6 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HB 1 O3' CONECT HA 1 OXT END HET LCA 38 HETNAM LCA [(1R,3R,4R,7S)-7-HYDROXY-3-(ADENIN-9-YL)-2,5-DIOXABICYC HETNAM 2 LCA LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL LCA C11 H14 N5 O7 P1 RESIDUE LCC 39 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' O2' H2'1 CONECT O2' 2 C2' C6' CONECT O3' 2 C3' H3T CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT P 4 O5' O1P O2P OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT OXT 2 P HXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H41 1 N4 CONECT H42 1 N4 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H3T 1 O3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1P 1 O1P CONECT HXT 1 OXT END HET LCC 39 HETNAM LCC [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-D HETNAM 2 LCC IOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL LCC C11 H16 N3 O8 P1 RESIDUE LCF 49 CONECT C1 3 C7 N C8 CONECT C2 4 C3 N H21 H22A CONECT C3 4 C2 C4 C10 C11 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 N CONECT C6 3 C5 C7 C12 CONECT C7 3 C1 C6 C18 CONECT N 3 C1 C2 C5 CONECT C8 4 C1 C9 H81 H82 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT C10 4 C3 H101 H102 H103 CONECT C11 4 C3 H111 H112 H113 CONECT C12 3 C6 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C7 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT CL1 1 C21 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO1 1 O1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 END HET LCF 49 HETSYN LCF LICOFELONE HETNAM LCF [6-(4-CHLOROPHENYL)-2,2-DIMETHYL-7-PHENYL-2,3-DIHYDRO-1 HETNAM 2 LCF H-PYRROLIZIN-5-YL]ACETIC ACID FORMUL LCF C23 H22 Cl1 N1 O2 RESIDUE LCG 39 CONECT P 4 OP1 O5' OP2 OP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C3' 4 C2' C4' O3' H3' CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT C4 3 N9 C5 N3 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O6 N1 CONECT C2' 4 C3' C1' O2' H2' CONECT O6 1 C6 CONECT C4' 4 C5' C3' C6' O4' CONECT C1' 4 N9 C2' O4' H1' CONECT C2 3 N1 N2 N3 CONECT N1 3 C6 C2 H1 CONECT O4' 2 C4' C1' CONECT OP2 2 P HOP2 CONECT N2 3 C2 H21 H22 CONECT N3 2 C4 C2 CONECT O2' 2 C6' C2' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H3' 1 C3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H1 1 N1 CONECT HOP2 1 OP2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET LCG 39 HETNAM LCG [(1R,3R,4R,7S)-7-HYDROXY-3-(GUANIN-9-YL)-2,5-DIOXABICYC HETNAM 2 LCG LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL LCG C11 H14 N5 O8 P1 RESIDUE LCH 39 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' O2' H2'1 CONECT O2' 2 C2' C6' CONECT O3' 2 C3' HA CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT P 4 O5' O1P O2P OXT CONECT O1P 1 P CONECT O2P 2 P HO1 CONECT OXT 2 P HXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H41 1 N4 CONECT H42 1 N4 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT HA 1 O3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HXT 1 OXT CONECT HO1 1 O2P END HET LCH 39 HETNAM LCH [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-D HETNAM 2 LCH IOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL LCH C11 H16 N3 O8 P1 RESIDUE LCO 4 CONECT CL 3 O1 O2 O3 CONECT O1 1 CL CONECT O2 1 CL CONECT O3 1 CL END HET LCO 4 HETNAM LCO CHLORATE ION FORMUL LCO Cl1 O3 1- RESIDUE LCP 5 CONECT CL 4 O1 O2 O3 O4 CONECT O1 1 CL CONECT O2 1 CL CONECT O3 1 CL CONECT O4 1 CL END HET LCP 5 HETNAM LCP PERCHLORATE ION FORMUL LCP Cl1 O4 1- RESIDUE LCS 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O ND CONECT O 1 C CONECT ND 3 C OG HND CONECT OG 2 ND CB CONECT CB 4 CA OG HB1 HB2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HND 1 ND CONECT HB1 1 CB CONECT HB2 1 CB END HET LCS 38 HETSYN LCS L-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE HETNAM LCS L-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL HETNAM 2 LCS METHYL]-N,O-CYCLOSERYLAMIDE FORMUL LCS C11 H16 N3 O7 P1 RESIDUE LCX 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CX HZ CONECT CX 3 NZ OX1 OX2 CONECT OX1 2 CX HX1 CONECT OX2 1 CX CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HX1 1 OX1 END HET LCX 28 HETSYN LCX (5R)-5-AMINO-6-HYDROXYHEXYLCARBAMIC ACID HETNAM LCX CARBOXYLATED LYSINE FORMUL LCX C7 H16 N2 O3 RESIDUE LDA 47 CONECT N1 4 O1 CM1 CM2 C1 CONECT O1 1 N1 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 N1 HM21 HM22 HM23 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET LDA 47 HETNAM LDA LAURYL DIMETHYLAMINE-N-OXIDE FORMUL LDA C14 H31 N1 O1 RESIDUE LDC 29 CONECT O1 1 C2 CONECT C2 3 O1 N3 N2 CONECT N3 2 C2 C3 CONECT C3 3 N3 N4 C4 CONECT N4 3 C3 HN41 HN42 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N2 H5 CONECT N2 3 C2 C5 C8 CONECT C8 4 N2 C9 O4 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O3 C11 H10 CONECT O3 2 C10 HO3 CONECT C11 4 C10 O4 C12 H11 CONECT O4 2 C8 C11 CONECT C12 4 C11 O5 H121 H122 CONECT O5 2 C12 HO5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO5 1 O5 END HET LDC 29 HETSYN LDC L-2'-DEOXYCYTIDINE HETNAM LDC 4-AMINO-1-(2-DEOXY-BETA-L-ERYTHRO-PENTOFURANOSYL)PYRIMI HETNAM 2 LDC DIN-2(1H)-ONE FORMUL LDC C9 H13 N3 O4 RESIDUE LDH 30 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE CH HNZ CONECT CH 4 NZ C1 HH1 HH2 CONECT C1 4 CH H11 H12 H13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HNZ 1 NZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HXT 1 OXT END HET LDH 30 HETNAM LDH N~6~-ETHYL-L-LYSINE FORMUL LDH C8 H18 N2 O2 RESIDUE LDM 57 CONECT N1 4 O1 C1 CM1 CM2 CONECT O1 1 N1 CONECT C1 4 N1 C2 H1C1 H1C2 CONECT C3 4 C2 N2 H3C1 H3C2 CONECT C4 3 C5 N2 O2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C10 4 C11 C9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 N1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT N2 3 C3 C4 H2 CONECT C14 4 C15 C13 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT O2 1 C4 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C13 4 C12 C14 H131 H132 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H2 1 N2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 END HET LDM 57 HETSYN LDM [3-(DODECANOYLAMINO)PROPYL](HYDROXY)DIMETHYLAMMONIUM HETNAM LDM 3-LAURYLAMIDO-N,N'-DIMETHYLPROPYLAMINOXYDE FORMUL LDM C17 H36 N2 O2 RESIDUE LDO 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD OZ HE1 HE2 CONECT OZ 2 CE HOZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HOZ 1 OZ CONECT HXT 1 OXT END HET LDO 23 HETNAM LDO 6-HYDROXY-L-NORLEUCINE FORMUL LDO C6 H13 N1 O3 RESIDUE LDP 22 CONECT C7 4 C1 C8 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C4 3 C5 C3 O2 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C3 3 C4 C2 O1 CONECT O1 2 C3 HO1 CONECT O2 2 C4 HO2 CONECT C8 4 C7 N1 H81 H82 CONECT N1 3 C8 HN11 HN12 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET LDP 22 HETSYN LDP DOPAMINE HETNAM LDP L-DOPAMINE FORMUL LDP C8 H11 N1 O2 RESIDUE LDT 36 CONECT C2 3 C4 C5 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C2 C7 O15 CONECT C5 3 C2 C6 F9 CONECT C6 3 C3 C5 H6 CONECT C7 3 C3 C4 C11 CONECT BR8 1 C25 CONECT F9 1 C5 CONECT C11 3 C7 S16 N17 CONECT C13 4 N17 C24 H131 H132 CONECT F14 1 C27 CONECT O15 2 C4 C20 CONECT S16 1 C11 CONECT N17 3 C11 C13 H17 CONECT C20 4 O15 C32 H201 H202 CONECT C24 3 C13 C26 C27 CONECT C25 3 BR8 C28 C29 CONECT C26 3 C24 C29 H26 CONECT C27 3 F14 C24 C28 CONECT C28 3 C25 C27 H28 CONECT C29 3 C25 C26 H29 CONECT C32 3 C20 O33 O34 CONECT O33 2 C32 H33 CONECT O34 1 C32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 N17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 O33 END HET LDT 36 HETSYN LDT [2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHEN HETSYN 2 LDT OXY]-ACETIC ACID HETNAM LDT IDD594 FORMUL LDT C16 H12 Br1 F2 N1 O3 S1 RESIDUE LEA 17 CONECT C2 3 O2 C3 O1 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT O1 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET LEA 17 HETNAM LEA LEVULINIC ACID FORMUL LEA C5 H10 O2 RESIDUE LED 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 3 CG OE HD2 CONECT OE 1 CD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD2 1 CD2 CONECT HXT 1 OXT END HET LED 21 HETNAM LED (4R)-5-OXO-L-LEUCINE FORMUL LED C6 H11 N1 O3 RESIDUE LEF 22 CONECT CD1 4 CG F1 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CG 4 CD1 CD2 CB HG CONECT CB 4 CG CA HB3 HB2 CONECT N 3 CA H H2 CONECT CA 4 CB N C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT F1 1 CD1 CONECT OXT 2 C HXT CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HG 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT END HET LEF 22 HETNAM LEF (4S)-5-FLUORO-L-LEUCINE FORMUL LEF C6 H12 F1 N1 O2 RESIDUE LEN 19 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CG 4 CD2 CD1 CB HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N HA1 HA2 CONECT N 3 CA HN1 HN2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HN1 1 N CONECT HN2 1 N END HET LEN 19 HETNAM LEN 3-METHYLBUTAN-1-AMINE FORMUL LEN C5 H13 N1 RESIDUE LEO 27 CONECT C2 4 C6 C7 H21 H22 CONECT C3 4 C5 C7 C8 O14 CONECT C4 4 C5 C6 H41 H42 CONECT C5 4 C3 C4 H51 H52 CONECT C6 4 C2 C4 C17 H6 CONECT C7 4 C2 C3 O14 H7 CONECT C8 4 C3 H81 H82 H83 CONECT O14 2 C3 C7 CONECT C17 3 C6 C21 C22 CONECT C21 3 C17 H211 H212 CONECT C22 4 C17 H221 H222 H223 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET LEO 27 HETNAM LEO D-LIMONENE 1,2-EPOXIDE FORMUL LEO C10 H16 O1 RESIDUE LET 52 CONECT O7 1 C8 CONECT O4 2 C11 H4 CONECT C11 3 O4 O3 C10 CONECT O3 1 C11 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 3 O7 C9 C7 CONECT C7 4 C8 O6 H7C1 H7C2 CONECT O6 2 C7 C5 CONECT C5 4 O6 C4 H5C1 H5C2 CONECT C4 3 C5 C3 NZ CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H4 1 O4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1 1 O1 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET LET 52 HETSYN LET 2-AMINO-6-[3-CARBOXY-1-(4-CARBOXY-2-OXO-BUTOXYMETHYL)-P HETSYN 2 LET ROPYLIDENEAMINO]-HEXANOIC ACID HETNAM LET (Z)-N^6-{3-CARBOXY-1-[(4-CARBOXY-2-OXOBUTOXY)METHYL]PRO HETNAM 2 LET PYLIDENE}-L-LYSINE FORMUL LET C16 H26 N2 O8 RESIDUE LEU 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET LEU 22 HETNAM LEU LEUCINE FORMUL LEU C6 H13 N1 O2 RESIDUE LFA 62 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET LFA 62 HETSYN LFA LIPID FRAGMENT HETNAM LFA EICOSANE FORMUL LFA C20 H42 RESIDUE LFC 24 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O5 2 C5 HO5 CONECT HO1B 1 O1B CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO5 1 O5 END HET LFC 24 HETNAM LFC 6-DEOXY-L-GALACTONIC ACID FORMUL LFC C6 H12 O6 RESIDUE LFN 31 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT C10 3 N1 C4A N10 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C10 C4 N5 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C9A 3 C5A C9 N10 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C9A C8 H9 CONECT N10 3 C10 C9A C1' CONECT C1' 4 N10 H1'1 H1'2 H1'3 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' END HET LFN 31 HETSYN LFN 7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE HETNAM LFN LUMIFLAVIN FORMUL LFN C13 H12 N4 O2 RESIDUE LFR 24 CONECT C1 4 C2 O1 H1C1 H1C2 CONECT C2 4 C1 C3 O2 O5 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 H1 CONECT O2 2 C2 H2 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C2 C5 CONECT O6 2 C6 H6 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 O1 CONECT H2 1 O2 CONECT HA 1 O3 CONECT HB 1 O4 CONECT H6 1 O6 END HET LFR 24 HETNAM LFR BETA-L-FRUCTO-FURANOSE FORMUL LFR C6 H12 O6 RESIDUE LG 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 O6 C5 N1 CONECT O6 1 C6 CONECT C5 3 N7 C6 C4 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET LG 38 HETNAM LG L-GUANOSINE-5'-MONOPHOSPHATE FORMUL LG C10 H14 N5 O8 P1 RESIDUE LG1 43 CONECT C05 3 C06 C04 H09 CONECT C06 3 C05 C01 H10 CONECT C01 3 C06 N14 C02 CONECT N14 3 C01 C13 C33 CONECT C13 3 N14 C18 C12 CONECT C18 3 C13 C17 H26 CONECT C17 3 C18 C16 C27 CONECT C16 3 C17 C15 H28 CONECT C15 3 C16 C19 C12 CONECT C19 3 C15 C20 C24 CONECT C20 3 C19 C21 H29 CONECT C21 3 C20 F30 C22 CONECT F30 1 C21 CONECT C22 3 C21 C23 H31 CONECT C23 3 C22 C24 H32 CONECT C24 3 C19 C23 NP5 CONECT NP5 3 C24 C11 C34 CONECT C11 3 NP5 C02 C12 CONECT C02 3 C01 C11 C03 CONECT C03 3 C02 C04 H07 CONECT C04 3 C05 C03 F08 CONECT F08 1 C04 CONECT C12 3 C13 C15 C11 CONECT C34 4 NP5 H35 H36 H37 CONECT C27 4 C17 H38 H39 H40 CONECT C33 4 N14 H41 H42 H43 CONECT H09 1 C05 CONECT H10 1 C06 CONECT H26 1 C18 CONECT H28 1 C16 CONECT H29 1 C20 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H07 1 C03 CONECT H35 1 C34 CONECT H36 1 C34 CONECT H37 1 C34 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C27 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H43 1 C33 END HET LG1 43 HETNAM LG1 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDI HETNAM 2 LG1 N-13-IUM FORMUL LG1 C22 H17 F2 N2 1+ RESIDUE LG2 56 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 C27 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 C23 C24 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C1 C9 C25 C26 CONECT C11 4 C3 C12 C21 C22 CONECT C12 3 C11 N13 C17 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 HC41 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 HC61 CONECT C17 3 C12 C16 HC71 CONECT C18 3 C15 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO02 CONECT C21 4 C11 C22 H211 H212 CONECT C22 4 C11 C21 H221 H222 CONECT C23 4 C7 H231 H232 H233 CONECT C24 4 C7 H241 H242 H243 CONECT C25 4 C10 H251 H252 H253 CONECT C26 4 C10 H261 H262 H263 CONECT C27 4 C4 H271 H272 H273 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC41 1 C14 CONECT HC61 1 C16 CONECT HC71 1 C17 CONECT HO02 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET LG2 56 HETNAM LG2 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALE HETNAM 2 LG2 N-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID FORMUL LG2 C24 H29 N1 O2 RESIDUE LG3 14 CONECT C2 3 N3 N1 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C2 C6 CONECT N7 3 C2 HN71 HN72 CONECT N8 3 C4 HN81 HN82 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET LG3 14 HETNAM LG3 PYRIMIDINE-2,4-DIAMINE FORMUL LG3 C4 H6 N4 RESIDUE LG4 16 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 HN71 HN72 CONECT C8 4 C3 H81 H82 H83 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET LG4 16 HETSYN LG4 2-AMINO-5-PICOLINE HETNAM LG4 5-METHYLPYRIDIN-2-AMINE FORMUL LG4 C6 H8 N2 RESIDUE LG5 18 CONECT C1 3 C2 C6 H1 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 N8 CONECT C6 3 C1 C5 H6 CONECT C7 4 N3 H71 H72 H73 CONECT N8 3 C5 HN81 HN82 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET LG5 18 HETSYN LG5 1-METHYL-1-LAMBDA-5-PYRIDIN-3-YL-AMINE HETNAM LG5 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE FORMUL LG5 C6 H10 N2 RESIDUE LG6 30 CONECT C1 4 C2 O1 C3 H1 CONECT O2A 1 C2 CONECT C2 3 C1 O2A O2B CONECT O2B 2 C2 H2B CONECT O1 2 C1 HO1 CONECT C3 4 C1 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O5 2 C5 HO5 CONECT P 4 O6 O1P O2P O3P CONECT O6 2 C6 P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2B 1 O2B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO5 1 O5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET LG6 30 HETNAM LG6 L-GULURONIC ACID 6-PHOSPHATE FORMUL LG6 C6 H13 O10 P1 RESIDUE LG7 36 CONECT C13 3 C12 C14 H13 CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 C21 CONECT C15 3 C16 C22 C14 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C12 CONECT C22 2 C15 N23 CONECT C12 3 C13 C21 N9 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C10 CONECT C6 4 C2 N5 C7 H6 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C12 C7 C10 CONECT C10 3 N5 N9 O11 CONECT O11 1 C10 CONECT C14 3 C13 C15 H14 CONECT N23 1 C22 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 END HET LG7 36 HETNAM LG7 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1, HETNAM 2 LG7 2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE FORMUL LG7 C17 H13 N3 O3 RESIDUE LGC 22 CONECT C1 3 C2 O5 O1 CONECT C2 4 C1 O2 C3 HC2 CONECT O5 2 C1 C5 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 END HET LGC 22 HETSYN LGC GLUCONOLACTONE HETNAM LGC (3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHY HETNAM 2 LGC DRO-2H-PYRAN-2-ONE FORMUL LGC C6 H10 O6 RESIDUE LGD 35 CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 C3 O21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT F1 1 C11 CONECT F2 1 C11 CONECT F3 1 C11 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N1 C5 C9 CONECT C11 4 C4 F1 F2 F3 CONECT C12 4 N13 C15 H121 H122 CONECT N13 3 C7 C12 C14 CONECT C14 4 N13 C16 H141 H142 CONECT F4 1 C15 CONECT F5 1 C15 CONECT F6 1 C15 CONECT C15 4 C12 F4 F5 F6 CONECT F7 1 C16 CONECT F8 1 C16 CONECT F9 1 C16 CONECT C16 4 C14 F7 F8 F9 CONECT O21 1 C2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET LGD 35 HETSYN LGD 1,2-DIHYDRO-6-N,N-BIS(2,2,2-TRIFLUOROETHYL)AMINO-4-TRIF HETSYN 2 LGD LUOROMETHYL-2-QUINOLINONE HETNAM LGD 6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)Q HETNAM 2 LGD UINOLIN-2(1H)-ONE FORMUL LGD C14 H9 F9 N2 O1 RESIDUE LGF 64 CONECT C13 3 C12 F33 C14 CONECT C18 3 C16 C19 C21 CONECT C16 3 C18 N3 O17 CONECT C15 3 C14 C10 H15 CONECT C19 3 C18 C23 H19 CONECT C21 3 C18 N20 O34 CONECT C22 3 C23 N26 N20 CONECT C23 4 C19 C22 C24 H23 CONECT C24 3 C23 C27 C25 CONECT C11 3 C12 F32 C10 CONECT C12 3 C13 C11 H12 CONECT C27 3 C24 O28 C29 CONECT F33 1 C13 CONECT C14 3 C13 C15 H14 CONECT F32 1 C11 CONECT C10 3 C15 C11 C9 CONECT C9 3 C10 N8 N5 CONECT N8 2 C9 C7 CONECT N5 3 C9 C6 C1 CONECT C6 3 N5 C7 C4 CONECT C7 3 N8 C6 H7 CONECT C4 4 C6 N3 H41 H42 CONECT N3 3 C16 C4 C2 CONECT C2 4 N3 C1 H21 H22 CONECT C1 4 N5 C2 H11 H12A CONECT O17 1 C16 CONECT N26 2 C22 C25 CONECT C25 3 C24 N26 H25 CONECT N20 2 C21 C22 CONECT O34 2 C21 C35 CONECT C35 4 O34 H351 H352 H353 CONECT O28 1 C27 CONECT C29 3 C27 O31 N30 CONECT O31 1 C29 CONECT N30 3 C29 C36 C39 CONECT C36 4 N30 C37 H361 H362 CONECT C37 4 C36 O40 C38 H37 CONECT O40 2 C37 HO40 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 N30 C38 H391 H392 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H25 1 C25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT HO40 1 O40 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 END HET LGF 64 HETSYN LGF 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDI HETSYN 2 LGF N-13-IUM HETNAM LGF 1-[(3AR)-5-{[3-(2,4-DIFLUOROPHENYL)-5,6-DIHYDROIMIDAZO[ HETNAM 2 LGF 1,5-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-METHOXY-3AH-PYRROLO[ HETNAM 3 LGF 2,3-B]PYRIDIN-3-YL]-2-[(3R)-3-HYDROXYPYRROLIDIN-1-YL]-2 HETNAM 4 LGF -OXOETHANONE FORMUL LGF C27 H24 F2 N6 O5 RESIDUE LGG 103 CONECT N1 3 C4 C33 HN1 CONECT N3 3 C14 C18 HN3 CONECT C4 4 N1 C5 C3 H4 CONECT C5 3 C4 N2 O3 CONECT C6 3 C7 C11 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 C11 H10 CONECT C13 4 C12 N2 C14 H13 CONECT C15 3 C16 O5 N4 CONECT C17 4 C18 C16 H171 H172 CONECT C20 4 C22 H201 H202 H203 CONECT C21 4 C22 H211 H212 H213 CONECT C22 4 C20 C21 C23 H22 CONECT C24 4 N5 C23 C25 H24 CONECT C26 3 C27 O8 N7 CONECT C28 4 C29 C27 H281 H282 CONECT C9 3 C8 C10 H9 CONECT C11 3 C6 C10 C12 CONECT C12 4 C13 C11 H121 H122 CONECT N2 3 C5 C13 HN2 CONECT O3 1 C5 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22A CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C33 3 N1 C34 O11 CONECT C34 4 C33 H341 H342 H343 CONECT O11 1 C33 CONECT C14 3 N3 C13 O4 CONECT O4 1 C14 CONECT C18 4 N3 C17 C19 H18 CONECT C16 4 C15 C17 H161 H162 CONECT O5 1 C15 CONECT N4 3 C15 HN41 HN42 CONECT C19 3 C18 O6 N5 CONECT O6 1 C19 CONECT N5 3 C24 C19 HN5 CONECT C23 4 C22 C24 H231 H232 CONECT C25 3 C24 O7 N6 CONECT O7 1 C25 CONECT N6 3 C25 C29 HN6 CONECT C29 4 C28 N6 C30 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O9 O10 CONECT O9 1 C32 CONECT O10 2 C32 HO10 CONECT C27 4 C26 C28 H271 H272 CONECT O8 1 C26 CONECT N7 3 C26 HN71 HN72 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN2 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT HO2 1 O2 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H18 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN6 1 N6 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO10 1 O10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET LGG 103 HETNAM LGG N-ACETYL-L-ALPHA-GLUTAMYL-L-PHENYLALANYL-L-GLUTAMINYL-N HETNAM 2 LGG -[(1S)-4-AMINO-1-(2-CARBOXYETHYL)-4-OXOBUTYL]-L-LEUCINA HETNAM 3 LGG MIDE FORMUL LGG C34 H51 N7 O11 RESIDUE LGP 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' H3'1 H3'2 CONECT O3' 2 C3' HO3' CONECT C1' 4 O4' N9 H1'1 H1'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET LGP 36 HETSYN LGP LINEAR DECARBON-C2* GUANOSINE-5'-MONOPHOSPHATE HETNAM LGP N9-1-HYDROXY-PROP-2-OXYMETHYL-GUANINE-3'-MONOPHOSPHATE FORMUL LGP C9 H14 N5 O7 P1 RESIDUE LGT 24 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 HO6A CONECT O6B 1 C6 CONECT HO1B 1 O1B CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT HO6A 1 O6A END HET LGT 24 HETNAM LGT L-GLUCARIC ACID FORMUL LGT C6 H10 O8 RESIDUE LGU 23 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HOB 1 O6B CONECT HO1 1 O1 END HET LGU 23 HETNAM LGU L-GLUCURONIC ACID FORMUL LGU C6 H10 O7 RESIDUE LGZ 85 CONECT O01 2 C02 C44 CONECT C02 3 O01 O03 NP4 CONECT O03 1 C02 CONECT NP4 3 C02 C05 H1 CONECT C05 4 NP4 C06 C36 H2 CONECT C06 4 C05 O07 C08 H3 CONECT O07 2 C06 H4 CONECT C08 4 C06 C09 H5 H6 CONECT C09 4 C08 C10 C17 N29 CONECT C10 4 C09 C11 H7 H8 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C11 C15 H13 CONECT C17 3 C09 O18 C35 CONECT O18 1 C17 CONECT C19 4 C20 C28 C35 H14 CONECT C20 4 C19 O1 C22 H15 CONECT O1 2 C20 C1 CONECT C22 4 C20 C23 H16 H17 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 H19 CONECT C26 3 C25 C27 H20 CONECT C27 3 C26 C28 H21 CONECT C28 3 C19 C23 C27 CONECT N29 3 C09 C30 H22 CONECT C30 3 N29 C35 H23 CONECT C35 3 C17 C19 C30 CONECT C36 4 C05 C37 H24 H25 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H26 CONECT C39 3 C38 C40 H27 CONECT C40 3 C39 C41 H28 CONECT C41 3 C40 C42 H29 CONECT C42 3 C37 C41 H30 CONECT C44 4 O01 C45 C48 H31 CONECT C45 4 C44 O46 H32 H33 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H34 H35 CONECT C48 4 C44 C47 H36 H37 CONECT C1 3 O1 N1 O2 CONECT N1 3 C1 H38 H39 CONECT O2 1 C1 CONECT H1 1 NP4 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 O07 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 N29 CONECT H23 1 C30 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C38 CONECT H27 1 C39 CONECT H28 1 C40 CONECT H29 1 C41 CONECT H30 1 C42 CONECT H31 1 C44 CONECT H32 1 C45 CONECT H33 1 C45 CONECT H34 1 C47 CONECT H35 1 C47 CONECT H36 1 C48 CONECT H37 1 C48 CONECT H38 1 N1 CONECT H39 1 N1 END HET LGZ 85 HETSYN LGZ LGZ479 INHIBITOR HETNAM LGZ CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETR HETNAM 2 LGZ AHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-4,5-DI HETNAM 3 LGZ HYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER FORMUL LGZ C36 H39 N3 O7 RESIDUE LHA 125 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 C17 HN12 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C13 4 O52 O13 C23 H13 CONECT O13 2 C13 C43 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 C15 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C14 CONECT C43 4 O13 C33 C53 H43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C53 HO53 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 HO44 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H641 H642 CONECT N64 3 C64 HN41 HN42 CONECT C15 4 O23 C25 H151 H152 CONECT C25 4 C15 N25 H251 H252 CONECT N25 3 C25 C35 HN25 CONECT C35 4 N25 C45 H351 H352 CONECT C45 4 C35 C16 H451 H452 CONECT C16 3 C45 C26 C66 CONECT C26 3 C16 C36 H26 CONECT C36 3 C26 C46 H36 CONECT C46 3 C36 C56 H46 CONECT C56 3 C46 C66 H56 CONECT C66 3 C16 C56 H66 CONECT C17 3 N12 O17 C27 CONECT O17 1 C17 CONECT C27 4 C17 O27 C37 H27 CONECT O27 2 C27 HO27 CONECT C37 4 C27 C47 H371 H372 CONECT C47 4 C37 N47 H471 H472 CONECT N47 3 C47 HN71 HN72 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT HN12 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HO53 1 O53 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HN41 1 N64 CONECT HN42 1 N64 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN25 1 N25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H26 1 C26 CONECT H36 1 C36 CONECT H46 1 C46 CONECT H56 1 C56 CONECT H66 1 C66 CONECT H27 1 C27 CONECT HO27 1 O27 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN71 1 N47 CONECT HN72 1 N47 END HET LHA 125 HETSYN LHA (2S)-4-AMINO-N-[(1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2- HETSYN 2 LHA DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-{[3-O-(2,6-DIAMINO- HETSYN 3 LHA 2,6-DIDEOXY-BETA-L-IDOPYRANOSYL)-2-O-{2-[(2-PHENYLETHYL HETSYN 4 LHA )AMINO]ETHYL}-BETA-D-RIBOFURANOSYL]OXY}-2-HYDROXYCYCLOH HETSYN 5 LHA EXYL]-2-HYDROXYBUTANAMIDE HETNAM LHA DOUBLY FUNCTIONALIZED PAROMOMYCIN PM-II-162 FORMUL LHA C37 H65 N7 O16 RESIDUE LHG 124 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 HC11 HC12 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 H02 CONECT C3 4 C2 O3 HC31 HC32 CONECT O3 2 C3 P CONECT P 4 O3 O4 O5 O6 CONECT O4 2 P HO4 CONECT O5 1 P CONECT O6 2 P C4 CONECT C4 4 O6 C5 HC41 HC42 CONECT C5 4 C4 C6 O7 HC5 CONECT C6 4 C5 O8 HC61 HC62 CONECT O7 2 C5 C7 CONECT C7 3 O7 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT O8 2 C6 C23 CONECT C23 3 O8 O10 C24 CONECT O10 1 C23 CONECT C24 4 C23 C25 H241 H242 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT HO1 1 O1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT H02 1 O2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HO4 1 O4 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET LHG 124 HETNAM LHG 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE FORMUL LHG C38 H75 O10 P1 RESIDUE LHU 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET LHU 34 HETNAM LHU L-URIDINE-5'-MONOPHOSPHATE FORMUL LHU C9 H13 N2 O9 P1 RESIDUE LHY 28 CONECT N 3 CA C1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT C1 3 N O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 O2 H2N CONECT O2 2 N2 H2O CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT CONECT H2N 1 N2 CONECT H2O 1 O2 END HET LHY 28 HETNAM LHY L-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE FORMUL LHY C10 H12 N2 O4 RESIDUE LI 1 END HET LI 1 HETNAM LI LITHIUM ION FORMUL LI Li1 1+ RESIDUE LI0 88 CONECT C1 4 C2 C5 H11 H12A CONECT C2 4 C1 C3 O5 C30 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 N1 H41 H42 CONECT N1 3 C4 C5 C6 CONECT C5 4 C1 N1 H51 H52 CONECT C6 3 N1 C7 C9 CONECT C7 3 C6 C27 H7 CONECT C8 3 C9 C28 H8 CONECT C9 3 C6 C8 H9 CONECT C10 3 O1 N2 C28 CONECT O1 1 C10 CONECT N2 3 C10 S14 HN2 CONECT S14 4 N2 C11 O2 O3 CONECT C11 3 S14 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N3 CONECT C14 3 C13 C15 N4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O2 1 S14 CONECT O3 1 S14 CONECT N3 3 C13 O24 O4 CONECT O24 1 N3 CONECT O4 1 N3 CONECT N4 3 C14 C17 HN4 CONECT C17 4 N4 C18 C25 C26 CONECT C18 4 C17 S1 H181 H182 CONECT S1 2 C18 C20 CONECT C19 3 C20 C24 H19 CONECT C20 3 S1 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 C17 H251 H252 H253 CONECT C26 4 C17 H261 H262 H263 CONECT C27 3 C7 C28 H27 CONECT C28 3 C8 C10 C27 CONECT O5 2 C2 C29 CONECT C29 4 O5 H291 H292 H293 CONECT C30 4 C2 C34 H301 H302 CONECT C31 3 C32 C36 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C30 C33 C35 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN4 1 N4 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 END HET LI0 88 HETNAM LI0 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETH HETNAM 2 LI0 YL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BE HETNAM 3 LI0 NZAMIDE FORMUL LI0 C36 H40 N4 O6 S2 RESIDUE LI1 131 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 HO3 CONECT C41 4 O2 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C55 H531 H532 CONECT C55 4 C53 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H591 H592 H593 CONECT C60 4 C58 H601 H602 H603 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H58 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET LI1 131 HETSYN LI1 LIPID FRAGMENT HETNAM LI1 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TR HETNAM 2 LI1 IMETHYLHEXADECAN-16-YL]GLYCEROL FORMUL LI1 C42 H86 O3 RESIDUE LI2 58 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N29 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N10 C12 C28 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C27 CONECT N15 3 C14 C17 H15 CONECT C17 3 N15 C18 H17 CONECT C18 3 C17 C19 C27 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C14 C18 C28 CONECT C28 3 C11 C27 H28 CONECT N29 3 C4 C30 C34 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 O32 H311 H312 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H331 H332 CONECT C34 4 N29 C33 H341 H342 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET LI2 58 HETNAM LI2 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H HETNAM 2 LI2 -INDOL-5-YL]BENZAMIDE FORMUL LI2 C26 H25 F1 N4 O2 RESIDUE LI3 43 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C19 CONECT N15 3 C14 C17 H15 CONECT C17 3 N15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C11 C19 H20 CONECT N21 3 C4 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 N21 C25 H261 H262 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET LI3 43 HETNAM LI3 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE FORMUL LI3 C19 H18 F1 N3 O2 RESIDUE LI4 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 N12 N3 CONECT C6 3 C1 N3 H6 CONECT O10 2 C3 C9 CONECT N12 3 C4 H121 H122 CONECT C13 3 C15 C19 H13 CONECT C15 3 C13 C16 C23 CONECT C16 3 C15 C17 C26 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C23 3 C15 C24 C9 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 H26 CONECT N3 2 C4 C6 CONECT C9 4 O10 C23 H9C1 H9C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H9C1 1 C9 CONECT H9C2 1 C9 END HET LI4 33 HETNAM LI4 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE FORMUL LI4 C16 H14 N2 O1 RESIDUE LI5 27 CONECT O2P 2 P H2P CONECT P 4 O2P O1P O3P HP1 CONECT O1P 1 P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O30 C30 CONECT O30 1 C4 CONECT C30 3 C4 O5 C31 CONECT O5 1 C30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT H2P 1 O2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HP1 1 P END HET LI5 27 HETNAM LI5 2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE FORMUL LI5 C7 H13 O6 P1 RESIDUE LI6 23 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 N10 CONECT C6 3 C5 C7 C1 CONECT C7 3 C6 C8 O14 CONECT C8 3 C7 C9 O13 CONECT O12 1 C9 CONECT C9 3 C8 O12 N10 CONECT O13 2 C8 H13 CONECT N10 3 C5 C9 C11 CONECT C11 4 N10 H111 H112 H113 CONECT O14 2 C7 H14 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H4 1 C4 CONECT H13 1 O13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H14 1 O14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET LI6 23 HETNAM LI6 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE FORMUL LI6 C10 H9 N1 O3 RESIDUE LI7 28 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N7 C1 CONECT C8 3 O18 C9 N7 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT O18 1 C8 CONECT C9 3 C5 C8 N10 CONECT N7 3 C6 C8 HN7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 O17 CONECT O17 2 C14 H17 CONECT C16 3 C15 C11 H16 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H17 1 O17 CONECT H16 1 C16 END HET LI7 28 HETNAM LI7 (3E)-3-[(4-HYDROXYPHENYL)IMINO]-1H-INDOL-2(3H)-ONE FORMUL LI7 C14 H10 N2 O2 RESIDUE LI8 66 CONECT C1 3 C2 C6 BR7 CONECT C2 3 C1 N3 N25 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N8 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT BR7 1 C1 CONECT N8 3 C4 C10 HN8 CONECT C10 3 N8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C12 C18 H16 CONECT C18 3 N16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 C24 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 N20 C23 H241 H242 CONECT N25 3 C2 C27 H25 CONECT C27 4 N25 C28 H271 H272 CONECT C28 4 C27 C33 H281 H282 CONECT N29 3 C31 C33 H29 CONECT C31 3 N29 O32 C34 CONECT O32 1 C31 CONECT C33 4 C28 N29 H331 H332 CONECT C34 4 C31 C35 C36 C37 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 3 C34 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 H391 H392 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 N29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H391 1 N39 CONECT H392 1 N39 END HET LI8 66 HETNAM LI8 N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-YLCARBONYL)AMINO]PH HETNAM 2 LI8 ENYL}AMINO)PYRIMIDIN-4-YL]AMINO}PROPYL)-2,2-DIMETHYLMAL HETNAM 3 LI8 ONAMIDE FORMUL LI8 C23 H31 Br1 N8 O3 RESIDUE LI9 64 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C6 C7 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 F9 CONECT C6 3 C2 C3 H6 CONECT C7 3 C3 C13 C16 CONECT F9 1 C5 CONECT N10 3 C11 C16 N17 CONECT C11 4 N10 C20 C21 H11 CONECT C12 4 N17 H121 H122 H123 CONECT C13 3 C7 C14 N17 CONECT C14 3 C13 N23 C26 CONECT O15 1 C16 CONECT C16 3 C7 N10 O15 CONECT N17 3 N10 C12 C13 CONECT C18 4 C21 N22 H181 H182 CONECT C19 4 C20 N22 H191 H192 CONECT C20 4 C11 C19 H201 H202 CONECT C21 4 C11 C18 H211 H212 CONECT N22 3 C18 C19 H22 CONECT N23 2 C14 C27 CONECT C24 3 C26 N28 H24 CONECT N25 3 C27 C29 H25 CONECT C26 3 C14 C24 H26 CONECT C27 3 N23 N25 N28 CONECT N28 2 C24 C27 CONECT C29 4 N25 C30 C31 H29 CONECT C30 3 C29 C33 C34 CONECT C31 4 C29 H311 H312 H313 CONECT C32 3 C35 C36 H32 CONECT C33 3 C30 C36 H33 CONECT C34 3 C30 C35 H34 CONECT C35 3 C32 C34 H35 CONECT C36 3 C32 C33 H36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 N22 CONECT H24 1 C24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET LI9 64 HETNAM LI9 4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL]A HETNAM 2 LI9 MINO}PYRIMIDIN-4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-3H-PY HETNAM 3 LI9 RAZOL-3-ONE FORMUL LI9 C27 H29 F1 N6 O1 RESIDUE LIA 51 CONECT N1 3 C2 C6 S27 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 N9 N13 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 N13 N26 CONECT N13 2 C8 C12 CONECT C14 3 C11 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 F24 CONECT C18 3 C17 C19 F25 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 O22 H231 H232 H233 CONECT F24 1 C17 CONECT F25 1 C18 CONECT N26 3 C12 H261 H262 CONECT S27 4 N1 C28 O29 O30 CONECT C28 4 S27 H281 H282 H283 CONECT O29 1 S27 CONECT O30 1 S27 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET LIA 51 HETNAM LIA (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYR HETNAM 2 LIA IMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE FORMUL LIA C18 H21 F2 N5 O4 S1 RESIDUE LIB 58 CONECT N1 3 C1 C2 C3 CONECT C4 3 C7 C8 O13 CONECT C5 3 C8 C2 H5 CONECT C6 3 C7 C2 H6 CONECT C7 3 C4 C6 H7 CONECT C8 3 C4 C5 H8 CONECT C20 3 C24 C23 N19 CONECT C22 3 C26 C25 H22 CONECT C24 3 C20 CL28 C25 CONECT C26 3 C22 C23 H26 CONECT CL28 1 C24 CONECT C25 3 C22 C24 H25 CONECT C23 3 C20 C26 H23 CONECT N19 3 C20 C1 HN19 CONECT C1 3 N1 N19 O18 CONECT O18 1 C1 CONECT C2 3 N1 C5 C6 CONECT O13 2 C4 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C3 3 N1 C32 N33 CONECT C32 3 C3 C37 H32 CONECT C37 3 C32 N38 H37 CONECT N38 2 C37 C34 CONECT C34 3 N38 N33 N35 CONECT N33 2 C3 C34 CONECT N35 3 C34 C40 HN35 CONECT C40 4 N35 C43 C42 H40 CONECT C43 4 C40 H431 H432 H433 CONECT C42 4 C40 C47 C46 O45 CONECT C47 4 C42 H471 H472 H473 CONECT C46 4 C42 H461 H462 H463 CONECT O45 2 C42 HO45 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT HN19 1 N19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H32 1 C32 CONECT H37 1 C37 CONECT HN35 1 N35 CONECT H40 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HO45 1 O45 END HET LIB 58 HETSYN LIB 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE HETNAM LIB 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPR HETNAM 2 LIB OPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA FORMUL LIB C23 H26 Cl1 N5 O3 RESIDUE LIC 61 CONECT N1 3 C1 C2 C3 CONECT C7 4 C9 N5 H71 H72 CONECT C13 3 C14 C9 H13 CONECT C15 3 C12 C11 H15 CONECT C21 3 C24 C25 O30 CONECT C22 3 C2 C25 H22 CONECT C24 3 C21 C23 H24 CONECT CL16 1 C12 CONECT C12 3 C15 CL16 C9 CONECT C11 3 C15 C14 H11 CONECT C14 3 C13 C11 H14 CONECT C9 3 C7 C13 C12 CONECT N5 3 C7 C1 HN5 CONECT C1 3 N1 N5 O4 CONECT O4 1 C1 CONECT C2 3 N1 C22 C23 CONECT C25 3 C21 C22 H25 CONECT O30 2 C21 C31 CONECT C31 4 O30 H311 H312 H313 CONECT C23 3 C24 C2 H23 CONECT C3 3 N1 C35 N42 CONECT C35 3 C3 C37 H35 CONECT C37 3 C35 N39 H37 CONECT N39 2 C37 C41 CONECT C41 3 N39 N42 N36 CONECT N42 2 C3 C41 CONECT N36 3 C41 C43 HN36 CONECT C43 4 N36 C45 C47 H43 CONECT C45 4 C43 H451 H452 H453 CONECT C47 4 C43 C53 O52 C51 CONECT C53 4 C47 H531 H532 H533 CONECT O52 2 C47 HO52 CONECT C51 4 C47 H511 H512 H513 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN5 1 N5 CONECT H25 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H23 1 C23 CONECT H35 1 C35 CONECT H37 1 C37 CONECT HN36 1 N36 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT HO52 1 O52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET LIC 61 HETSYN LIC 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE HETNAM LIC 3-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPR HETNAM 2 LIC OPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA FORMUL LIC C24 H28 Cl1 N5 O3 RESIDUE LID 43 CONECT C5 3 N14 N6 N4 CONECT C8 3 N12 N7 N9 CONECT C10 4 N7 C11 H101 H102 CONECT N12 3 C8 C13 H12 CONECT C13 3 N12 C21 C25 CONECT C15 3 C20 C16 N14 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 F27 CONECT C21 3 C13 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT F28 1 C16 CONECT C16 3 C15 C17 F28 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT F27 1 C20 CONECT N14 3 C5 C15 H14 CONECT N6 2 C5 C1 CONECT N4 2 C5 C3 CONECT C3 3 N4 N7 C2 CONECT N7 3 C8 C10 C3 CONECT C11 4 C10 H111 H112 H113 CONECT C2 3 C3 C1 N9 CONECT C1 3 N6 C2 H1 CONECT N9 2 C8 C2 CONECT C23 3 C22 C24 H23 CONECT C25 3 C13 C24 CL26 CONECT CL26 1 C25 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H14 1 N14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H1 1 C1 CONECT H23 1 C23 END HET LID 43 HETSYN LID 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE HETNAM LID 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-E HETNAM 2 LID THYL-9H-PURINE-1,7-DIIUM FORMUL LID C19 H15 Cl1 F2 N6 RESIDUE LIE 45 CONECT C5 3 N2 N4 O9 CONECT C6 3 C3 N8 N2 CONECT C7 4 C26 N8 C25 H7 CONECT C10 3 N12 N11 N8 CONECT N12 3 C10 C34 HN12 CONECT C13 3 C15 O9 C16 CONECT C15 3 C13 F19 C18 CONECT C17 3 C14 C16 H17 CONECT C26 4 C7 H261 H262 H263 CONECT F40 1 C36 CONECT C36 3 F40 C39 C34 CONECT C39 3 C36 C35 H39 CONECT C35 3 C39 C38 H35 CONECT C38 3 C35 C37 H38 CONECT C37 3 C38 C34 H37 CONECT C34 3 N12 C36 C37 CONECT N11 2 C10 C3 CONECT C3 3 C6 N11 C1 CONECT C1 3 C3 N4 H1 CONECT N8 3 C6 C7 C10 CONECT C25 4 C7 H251 H252 H253 CONECT N2 2 C5 C6 CONECT N4 2 C5 C1 CONECT O9 2 C5 C13 CONECT F19 1 C15 CONECT C18 3 C15 C14 H18 CONECT C14 3 C17 C18 H14 CONECT C16 3 C13 C17 F20 CONECT F20 1 C16 CONECT H7 1 C7 CONECT HN12 1 N12 CONECT H17 1 C17 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H39 1 C39 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H18 1 C18 CONECT H14 1 C14 END HET LIE 45 HETNAM LIE 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL- HETNAM 2 LIE 9H-PURIN-8-AMINE FORMUL LIE C20 H16 F3 N5 O1 RESIDUE LIF 58 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 F11 C7 CONECT F11 1 C8 CONECT C7 3 C6 C8 N12 CONECT N12 3 C7 C13 H12 CONECT C13 3 N12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 C23 C30 CONECT C23 3 C22 C32 O24 CONECT C32 3 C23 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 O38 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT O38 2 C35 C39 CONECT C39 4 O38 H391 H392 H393 CONECT O24 2 C23 C25 CONECT C25 3 O24 N26 C30 CONECT N26 2 C25 C27 CONECT C30 3 C22 C25 C29 CONECT C29 3 C30 N31 N28 CONECT N31 3 C29 H311 H312 CONECT N28 2 C29 C27 CONECT C27 3 N26 N28 H27 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 N12 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H27 1 C27 END HET LIF 58 HETSYN LIF N-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D]PYRIMID HETSYN 2 LIF IN-5-YL}PHENYL)-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL] HETSYN 3 LIF UREA HETNAM LIF N-{4-[4-AMINO-6-(4-METHOXYPHENYL)FURO[2,3-D]PYRIMIDIN-5 HETNAM 2 LIF -YL]PHENYL}-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA FORMUL LIF C27 H19 F4 N5 O3 RESIDUE LIG 29 CONECT N1 3 N3 C6 HN1 CONECT N3 2 N1 C4 CONECT C4 3 N3 C5 C21 CONECT C5 3 C4 C6 C17 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C10 HC8 CONECT C10 3 C8 N12 HC10 CONECT N12 2 C10 C13 CONECT C13 3 N12 C15 HC13 CONECT C15 3 C7 C13 HC15 CONECT C17 4 C5 C20 H171 H172 CONECT C20 3 C17 C21 C28 CONECT C21 3 C4 C20 C22 CONECT C22 3 C21 C24 HC22 CONECT C24 3 C22 C26 HC24 CONECT C26 3 C24 C28 HC26 CONECT C28 3 C20 C26 HC28 CONECT HN1 1 N1 CONECT HC8 1 C8 CONECT HC10 1 C10 CONECT HC13 1 C13 CONECT HC15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HC22 1 C22 CONECT HC24 1 C24 CONECT HC26 1 C26 CONECT HC28 1 C28 END HET LIG 29 HETNAM LIG 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE FORMUL LIG C15 H11 N3 RESIDUE LIH 42 CONECT C4A 3 C4 C8A C5 CONECT C4 3 C4A N3 N4 CONECT C2 3 N3 N1 N2 CONECT C8A 3 C4A N1 N8 CONECT C5 3 C4A C6 C5A CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 N8 H71 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C5' 3 C6' C4X N10 CONECT C6' 3 C5' C7' H6'1 CONECT C7' 3 C6' C8' H7'1 CONECT C8' 3 C7' C8X H8'1 CONECT C9 4 C6 N10 H91 H92 CONECT C4' 3 C4X C3' H4'1 CONECT C4X 3 C5' C4' C8X CONECT C8X 3 C8' C4X N1' CONECT C2' 3 C3' N1' H2'1 CONECT C3' 3 C4' C2' H3'1 CONECT N3 2 C4 C2 CONECT N1 2 C2 C8A CONECT N8 2 C8A C7 CONECT N1' 2 C8X C2' CONECT N10 3 C5' C9 H101 CONECT N4 3 C4 H41 H42 CONECT N2 3 C2 H21 H22 CONECT H71 1 C7 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6'1 1 C6' CONECT H7'1 1 C7' CONECT H8'1 1 C8' CONECT H91 1 C9 CONECT H92 1 C9 CONECT H4'1 1 C4' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H101 1 N10 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H21 1 N2 CONECT H22 1 N2 END HET LIH 42 HETSYN LIH SRI-9439 HETNAM LIH 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[ HETNAM 2 LIH 2,3-D]PYRIMIDINE FORMUL LIH C18 H17 N7 RESIDUE LII 44 CONECT C4A 3 C4 C8A C5 CONECT C4 3 C4A N3 N4 CONECT C2 3 N3 N1 N16 CONECT C8A 3 C4A N1 N8 CONECT C5 3 C4A C6 C5A CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 N8 H71 CONECT C5A 4 C5 H51 H52 H53 CONECT C9 3 C6 C10 H91 CONECT C1' 3 C2' C6' C10 CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' H6'1 CONECT C10 3 C9 C1' H101 CONECT C2X 4 O2' H2A1 H2A2 H2A3 CONECT C5X 4 O5' H5'1 H5'2 H5'3 CONECT N3 2 C4 C2 CONECT N1 2 C2 C8A CONECT N8 2 C8A C7 CONECT N4 3 C4 H41 H42 CONECT N16 3 C2 H161 H162 CONECT O2' 2 C2' C2X CONECT O5' 2 C5' C5X CONECT H71 1 C7 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H91 1 C9 CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT H101 1 C10 CONECT H2A1 1 C2X CONECT H2A2 1 C2X CONECT H2A3 1 C2X CONECT H5'1 1 C5X CONECT H5'2 1 C5X CONECT H5'3 1 C5X CONECT H41 1 N4 CONECT H42 1 N4 CONECT H161 1 N16 CONECT H162 1 N16 END HET LII 44 HETSYN LII SRI-9662 HETNAM LII (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5 HETNAM 2 LII -METHYLPYRIDO[2,3-D]PYRIMIDINE FORMUL LII C18 H19 N5 O2 RESIDUE LIJ 96 CONECT C4 4 C5 H41 H42 H43 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C3 S8 H7 CONECT C10 4 C9 C11 N40 H10 CONECT N12 3 C13 C11 HN12 CONECT C13 4 N12 C21 C14 H13 CONECT C15 3 C20 C14 C16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C21 4 C13 C22 O21 H21 CONECT C22 4 C21 N23 H221 H222 CONECT C24 4 N23 C25 H241 H242 CONECT C26 3 C25 C27 H26 CONECT C28 3 C27 C29 H28 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C7 C2 H31 H32 CONECT S8 4 C7 O8B O8A C9 CONECT O8B 1 S8 CONECT O8A 1 S8 CONECT C9 4 C10 S8 H91 H92 CONECT C11 3 C10 N12 O11 CONECT O11 1 C11 CONECT C14 4 C13 C15 H141 H142 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT O21 2 C21 HO21 CONECT N23 3 C22 C24 HN23 CONECT C25 3 C24 C26 C30 CONECT C27 3 C26 C28 O27 CONECT O27 2 C27 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C31 4 O27 H311 H312 H313 CONECT N40 3 C10 C41 HN40 CONECT C41 3 N40 O42 O43 CONECT O42 1 C41 CONECT O43 2 C41 C44 CONECT C44 4 O43 C45 H441 H442 CONECT C45 3 C44 C46 C50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C45 C49 H50 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HO21 1 O21 CONECT HN23 1 N23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN40 1 N40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 END HET LIJ 96 HETNAM LIJ BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHO HETNAM 2 LIJ XYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)S HETNAM 3 LIJ ULFONYL]METHYL}ETHYL]CARBAMATE FORMUL LIJ C36 H49 N3 O7 S1 RESIDUE LIL 86 CONECT C1E 3 C2E O1E O3E CONECT C2E 4 C1E C3E H2E1 H2E2 CONECT C3E 4 C2E C4E O2E H3E1 CONECT C4E 4 C3E C5E H4E1 H4E2 CONECT C5E 4 C4E C6E H5E1 H5E2 CONECT C6E 4 C5E C7E H6E1 H6E2 CONECT C7E 4 C6E C8E H7E1 H7E2 CONECT C8E 4 C7E C9E H8E1 H8E2 CONECT C9E 4 C8E C0S H9E1 H9E2 CONECT C0S 4 C9E C1S H0S1 H0S2 CONECT C1S 4 C0S C2S H1S1 H1S2 CONECT C2S 4 C1S C3S H2S1 H2S2 CONECT C3S 4 C2S C4S H3S1 H3S2 CONECT C4S 4 C3S C5S H4S1 H4S2 CONECT C5S 4 C4S H5S1 H5S2 H5S3 CONECT O1E 1 C1E CONECT O2E 2 C3E C1F CONECT C1F 3 O2E C2F O1F CONECT C2F 4 C1F C3F H2F1 H2F2 CONECT C3F 4 C2F C4F H3F1 H3F2 CONECT C4F 4 C3F C5F H4F1 H4F2 CONECT C5F 4 C4F C6F H5F1 H5F2 CONECT C6F 4 C5F C7F H6F1 H6F2 CONECT C7F 4 C6F C8F H7F1 H7F2 CONECT C8F 4 C7F C9F H8F1 H8F2 CONECT C9F 4 C8F C0T H9F1 H9F2 CONECT C0T 4 C9F C1T H0T1 H0T2 CONECT C1T 4 C0T C2T H1T1 H1T2 CONECT C2T 4 C1T C3T H2T1 H2T2 CONECT C3T 4 C2T H3T1 H3T2 H3T3 CONECT O1F 1 C1F CONECT O3E 2 C1E HO3 CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H3E1 1 C3E CONECT H4E1 1 C4E CONECT H4E2 1 C4E CONECT H5E1 1 C5E CONECT H5E2 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT H7E1 1 C7E CONECT H7E2 1 C7E CONECT H8E1 1 C8E CONECT H8E2 1 C8E CONECT H9E1 1 C9E CONECT H9E2 1 C9E CONECT H0S1 1 C0S CONECT H0S2 1 C0S CONECT H1S1 1 C1S CONECT H1S2 1 C1S CONECT H2S1 1 C2S CONECT H2S2 1 C2S CONECT H3S1 1 C3S CONECT H3S2 1 C3S CONECT H4S1 1 C4S CONECT H4S2 1 C4S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H5S3 1 C5S CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H4F1 1 C4F CONECT H4F2 1 C4F CONECT H5F1 1 C5F CONECT H5F2 1 C5F CONECT H6F1 1 C6F CONECT H6F2 1 C6F CONECT H7F1 1 C7F CONECT H7F2 1 C7F CONECT H8F1 1 C8F CONECT H8F2 1 C8F CONECT H9F1 1 C9F CONECT H9F2 1 C9F CONECT H0T1 1 C0T CONECT H0T2 1 C0T CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT H3T1 1 C3T CONECT H3T2 1 C3T CONECT H3T3 1 C3T CONECT HO3 1 O3E END HET LIL 86 HETNAM LIL 2-TRIDECANOYLOXY-PENTADECANOIC ACID FORMUL LIL C28 H54 O4 RESIDUE LIM 46 CONECT C1J 3 C2J O1J O3J CONECT C2J 4 C1J C3J H2J1 H2J2 CONECT C3J 3 C2J C4J O2J CONECT C4J 4 C3J C5J H4J1 H4J2 CONECT C5J 4 C4J C6J H5J1 H5J2 CONECT C6J 4 C5J C7J H6J1 H6J2 CONECT C7J 4 C6J C8J H7J1 H7J2 CONECT C8J 4 C7J C9J H8J1 H8J2 CONECT C9J 4 C8J C0X H9J1 H9J2 CONECT C0X 4 C9J C1X H0X1 H0X2 CONECT C1X 4 C0X C2X H1X1 H1X2 CONECT C2X 4 C1X C3X H2X1 H2X2 CONECT C3X 4 C2X C4X H3X1 H3X2 CONECT C4X 4 C3X C5X H4X1 H4X2 CONECT C5X 4 C4X H5X1 H5X2 H5X3 CONECT O1J 1 C1J CONECT O2J 1 C3J CONECT O3J 2 C1J HO3 CONECT H2J1 1 C2J CONECT H2J2 1 C2J CONECT H4J1 1 C4J CONECT H4J2 1 C4J CONECT H5J1 1 C5J CONECT H5J2 1 C5J CONECT H6J1 1 C6J CONECT H6J2 1 C6J CONECT H7J1 1 C7J CONECT H7J2 1 C7J CONECT H8J1 1 C8J CONECT H8J2 1 C8J CONECT H9J1 1 C9J CONECT H9J2 1 C9J CONECT H0X1 1 C0X CONECT H0X2 1 C0X CONECT H1X1 1 C1X CONECT H1X2 1 C1X CONECT H2X1 1 C2X CONECT H2X2 1 C2X CONECT H3X1 1 C3X CONECT H3X2 1 C3X CONECT H4X1 1 C4X CONECT H4X2 1 C4X CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H5X3 1 C5X CONECT HO3 1 O3J END HET LIM 46 HETNAM LIM 3-OXO-PENTADECANOIC ACID FORMUL LIM C15 H28 O3 RESIDUE LIN 13 CONECT C1I 3 C2I O1I O3I CONECT C2I 4 C1I C3I H2I1 H2I2 CONECT C3I 3 C2I C4I O2I CONECT C4I 4 C3I H4I1 H4I2 H4I3 CONECT O1I 1 C1I CONECT O2I 1 C3I CONECT O3I 2 C1I HO3 CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H4I1 1 C4I CONECT H4I2 1 C4I CONECT H4I3 1 C4I CONECT HO3 1 O3I END HET LIN 13 HETNAM LIN 3-OXO-BUTYRIC ACID FORMUL LIN C4 H6 O3 RESIDUE LIO 110 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HOP1 1 O1P END HET LIO 110 HETNAM LIO [1-PENTADECANOYL-2-DECANOYL-GLYCEROL-3-YL]PHOSPHONYL CH HETNAM 2 LIO OLINE FORMUL LIO C33 H67 N1 O8 P1 1+ RESIDUE LIP 27 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT P1 4 O1 O7 O8 O9 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT O7 1 P1 CONECT O8 1 P1 CONECT O9 1 P1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET LIP 27 HETNAM LIP L-MYO-INOSITOL-1-PHOSPHATE FORMUL LIP C6 H11 O9 P1 2- RESIDUE LIQ 87 CONECT C7 4 C3 S8 H71 H72 CONECT C10 4 C9 C11 N40 H10 CONECT N12 3 C13 C11 HN12 CONECT C13 4 N12 C21 C14 H13 CONECT C15 3 C20 C14 C16 CONECT C17 3 C16 C18 F17 CONECT C20 3 C15 C19 H20 CONECT C21 4 C13 C22 O4 H21 CONECT C22 4 C21 N23 H221 H222 CONECT C24 4 N23 C25 H241 H242 CONECT C26 3 C25 C27 H26 CONECT C28 4 C27 C32 H281 H282 CONECT C1 4 C1A C2 H11 H12 CONECT C1A 4 C1 H1A1 H1A2 H1A3 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C7 C2 H31A H32 CONECT S8 4 C7 O1 O2 C9 CONECT O1 1 S8 CONECT O2 1 S8 CONECT C9 4 C10 S8 H91 H92 CONECT C11 3 C10 N12 O3 CONECT O3 1 C11 CONECT C14 4 C13 C15 H141 H142 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 F19 CONECT O4 2 C21 HO4 CONECT N23 3 C22 C24 HN23 CONECT C25 3 C24 C26 C31 CONECT C27 3 C26 C28 C29 CONECT C29 3 C27 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C25 C30 H31 CONECT C32 4 C28 H321 H322 H323 CONECT N40 3 C10 C41 HN40 CONECT C41 3 N40 O5 C43 CONECT O5 1 C41 CONECT F19 1 C19 CONECT F17 1 C17 CONECT C43 3 C41 C45 C48 CONECT C45 3 C43 N44 H45 CONECT N44 2 C45 C46 CONECT C46 3 N44 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HO4 1 O4 CONECT HN23 1 N23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HN40 1 N40 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 END HET LIQ 87 HETNAM LIQ N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLB HETNAM 2 LIQ ENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSUL HETNAM 3 LIQ FONYL)METHYL]ETHYL}NICOTINAMIDE FORMUL LIQ C33 H42 F2 N4 O5 S1 RESIDUE LIR 48 CONECT C4 3 C3 N5 O10 CONECT C7 3 N12 N6 N8 CONECT N12 3 C7 C13 C17 CONECT C13 4 N12 C14 H131 H132 CONECT C15 4 C14 C16 H151 H152 CONECT C17 4 N12 C16 H171 H172 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C26 2 C25 N27 CONECT C1 3 C2 N5 O9 CONECT C2 3 C1 C3 N6 CONECT C3 3 C4 C2 N8 CONECT N5 3 C4 C1 C11 CONECT N6 3 C7 C2 C19 CONECT N8 3 C7 C3 HN8 CONECT O9 1 C1 CONECT O10 1 C4 CONECT C11 4 N5 H111 H112 H113 CONECT C14 4 C13 C15 N18 H14 CONECT C16 4 C15 C17 H161 H162 CONECT N18 3 C14 H181 H182 CONECT C19 4 C20 N6 H191 H192 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 C26 CONECT N27 1 C26 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 END HET LIR 48 HETNAM LIR 2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METH HETNAM 2 LIR YL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1 HETNAM 3 LIR -IUM FORMUL LIR C19 H21 N6 O2 1+ RESIDUE LIS 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD OD1 HG CONECT C 3 CA O OXT CONECT CD 4 CG OD1 HDC1 HDC2 CONECT O 2 C H CONECT OXT 1 C CONECT OD1 2 CG CD CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HG 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT H 1 O END HET LIS 18 HETSYN LIS 3-OXIRAN-2YLALANINE HETNAM LIS (2S,4S)-2-AMINO-4,5-EPOXIPENTANOIC ACID FORMUL LIS C5 H9 N1 O3 RESIDUE LIT 23 CONECT C1 3 C2 O15 N16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O15 CONECT C5 3 C4 N6 O14 CONECT N6 2 C5 N7 CONECT N7 2 N6 C8 CONECT C8 3 N7 S9 O14 CONECT S9 2 C8 C10 CONECT C10 4 S9 C11 H101 H102 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT O14 2 C5 C8 CONECT O15 2 C1 C4 CONECT N16 3 C1 O17 O18 CONECT O17 1 N16 CONECT O18 1 N16 CONECT H12 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 END HET LIT 23 HETNAM LIT {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC HETNAM 2 LIT ACID FORMUL LIT C8 H5 N3 O6 S1 RESIDUE LIU 77 CONECT C1 4 C2 C6 H11A H12 CONECT C2 4 C1 C3 C7 C8 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C9 CONECT C6 4 C1 N5 H61 H62 CONECT C7 4 C2 H71 H72 H73 CONECT C8 4 C2 H81 H82 H83 CONECT C9 3 N5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C12 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 S18 HN17 CONECT S18 4 N17 C19 O38 O39 CONECT C19 3 S18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N35 CONECT C22 3 C21 C23 N25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N25 3 C22 C26 HN25 CONECT C26 4 N25 C27 C40 C41 CONECT C27 4 C26 S28 H271 H272 CONECT S28 2 C27 C29 CONECT C29 3 S28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT N35 3 C21 O36 O37 CONECT O36 1 N35 CONECT O37 1 N35 CONECT O38 1 S18 CONECT O39 1 S18 CONECT C40 4 C26 H401 H402 H403 CONECT C41 4 C26 H411 H412 H413 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN25 1 N25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET LIU 77 HETNAM LIU N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitro HETNAM 2 LIU phenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamid HETNAM 3 LIU e FORMUL LIU C30 H36 N4 O5 S2 RESIDUE LIV 107 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 C41 H311 H312 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H3 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 H61 CONECT C12 4 N12 C62 C22 H12 CONECT N12 3 C12 H121 H122 CONECT C62 4 C12 O62 C52 H62 CONECT O62 2 C62 H2 CONECT C52 4 C62 O52 C42 H52 CONECT O52 2 C52 C13 CONECT C42 4 O11 C52 C32 H42 CONECT C32 4 C42 N32 C22 H32 CONECT N32 3 C32 H321 H322 CONECT C22 4 C12 C32 H221 H222 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 H1 CONECT C33 4 C23 C43 O33 H33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C53 H53 CONECT C44 4 O44 C34 C54 H44 CONECT O44 2 C44 C15 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 H4 CONECT C24 4 C34 N24 C14 H24 CONECT N24 3 C24 H241 H242 CONECT C14 4 C24 O33 O54 H14 CONECT O33 2 C33 C14 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H11A H12A CONECT N64 3 C64 H641 H642 CONECT C15 4 O44 C25 O55 H15 CONECT C25 4 C15 C35 O25 H25 CONECT C35 4 C25 C45 O35 H35 CONECT C45 4 C35 C55 O45 H45 CONECT C55 4 C45 C65 O55 H55 CONECT C65 4 C55 O65 H651 H652 CONECT O25 2 C25 H7 CONECT O35 2 C35 H6 CONECT O45 2 C45 H5 CONECT O55 2 C15 C55 CONECT O65 2 C65 H65 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H41 1 C41 CONECT H3 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H62 1 C62 CONECT H2 1 O62 CONECT H52 1 C52 CONECT H42 1 C42 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H1 1 O23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H53 1 O53 CONECT H44 1 C44 CONECT H34 1 C34 CONECT H4 1 O34 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H14 1 C14 CONECT H54 1 C54 CONECT H11A 1 C64 CONECT H12A 1 C64 CONECT H641 1 N64 CONECT H642 1 N64 CONECT H15 1 C15 CONECT H25 1 C25 CONECT H35 1 C35 CONECT H45 1 C45 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H7 1 O25 CONECT H6 1 O35 CONECT H5 1 O45 CONECT H65 1 O65 END HET LIV 107 HETSYN LIV LIVIDOMYCIN A; O-2-AMINO-2,3-DIDEOXY-ALPHA-D-GLUCOPYRAN HETSYN 2 LIV OSYL-(1,4)-O-[BETA-D-MANNOPYRANOSYL-(1,4)-O-2,6-DIAMINO HETSYN 3 LIV -2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-RIBOFURAN HETSYN 4 LIV OSYL-(1,5)-2-DEOXY-D-STREPTAMINE HETNAM LIV (2R,3S,4S,5S,6R)-2-((2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOME HETNAM 2 LIV THYL)-6-((2R,3S,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO- HETNAM 3 LIV 2-((2S,3R,5S,6R)-3-AMINO-5-HYDROXY-6-(HYDROXYMETHYL)-TE HETNAM 4 LIV TRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-4-HY HETNAM 5 LIV DROXY-2-(HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLOXY)-4-HYDR HETNAM 6 LIV OXY-TETRAHYDRO-2H-PYRAN-3-YLOXY)-6-(HYDROXYMETHYL)-TETR HETNAM 7 LIV AHYDRO-2H-PYRAN-3,4,5-TRIOL FORMUL LIV C29 H55 N5 O18 RESIDUE LIW 93 CONECT C 3 C1 C5 H CONECT C1 3 C C2 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 3 C C4 H5 CONECT N 3 C1 C8 C11 CONECT C6 3 C4 N1 O CONECT N1 3 C6 S HN1 CONECT S 4 N1 C7 O1 O2 CONECT C7 3 S C13 C17 CONECT C8 4 N C9 H81 H82 CONECT C9 4 C8 N2 H91 H92 CONECT N2 3 C9 C10 C12 CONECT C10 4 N2 C11 H101 H102 CONECT C11 4 N C10 H111 H112 CONECT C12 4 N2 C32 H121 H122 CONECT O 1 C6 CONECT O1 1 S CONECT O2 1 S CONECT C13 3 C7 C14 H13 CONECT C14 3 C13 C15 N3 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C7 C16 H17 CONECT N3 3 C14 O3 O4 CONECT O3 1 N3 CONECT O4 1 N3 CONECT N4 3 C15 C18 HN4 CONECT C18 4 N4 C19 C20 C27 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 S1 H201 H202 CONECT S1 2 C20 C21 CONECT C21 3 S1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C18 H271 H272 H273 CONECT C28 3 C29 C33 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C12 C31 C33 CONECT C33 3 C28 C32 C39 CONECT C34 3 C35 C39 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C33 C34 C38 CONECT H 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET LIW 93 HETNAM LIW 4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-D HETNAM 2 LIW IMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFON HETNAM 3 LIW YL]BENZAMIDE FORMUL LIW C40 H41 N5 O5 S2 RESIDUE LIX 82 CONECT N1 2 C1 C2 CONECT N3 3 C20 C1 HN3 CONECT C4 3 C1 C3 C12 CONECT C5 4 C6 C3 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C11 N5 C9 CONECT C13 4 C14 H131 H132 H133 CONECT C15 3 N5 O3 C14 CONECT C17 4 C16 C18 H171 H172 CONECT C20 4 N3 C21 H201 H202 CONECT C21 4 C20 N6 H211 H212 CONECT C22 4 C14 H221 H222 H223 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C32 C27 CONECT C28 3 C27 C23 H28 CONECT O5 1 S1 CONECT S1 4 O5 O4 C30 N6 CONECT O4 1 S1 CONECT C30 3 S1 C29 C31 CONECT C29 3 C30 C25 H29 CONECT C25 3 C24 C26 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C26 C31 H32 CONECT C27 3 C26 C28 H27 CONECT C23 3 C24 C28 H23 CONECT N6 3 C21 S1 HN6 CONECT C1 3 N1 N3 C4 CONECT C3 3 C4 C5 N2 CONECT N2 2 C3 C2 CONECT C2 3 N1 N2 N4 CONECT N4 3 C2 HN41 HN42 CONECT C12 3 C4 C7 C11 CONECT C11 3 C10 C12 H11 CONECT N5 3 C10 C15 C16 CONECT C16 4 C17 N5 H161 H162 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT O3 1 C15 CONECT C14 4 C13 C15 C22 O2 CONECT O2 2 C14 C9 CONECT C9 3 C8 C10 O2 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H27 1 C27 CONECT H23 1 C23 CONECT HN6 1 N6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET LIX 82 HETNAM LIX N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMET HETNAM 2 LIX HYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN- HETNAM 3 LIX 4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE FORMUL LIX C32 H38 N6 O5 S1 RESIDUE LIY 62 CONECT N1 2 C1 C2 CONECT N3 3 C1 HN31 HN32 CONECT C4 3 C1 C3 C12 CONECT C6 4 C20 C3 H61 H62 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C11 C9 N5 CONECT C13 4 C9 C14 H131 H132 CONECT C15 4 C21 C14 N5 H15 CONECT C17 4 C16 C18 H171 H172 CONECT C20 4 C6 H201 H202 H203 CONECT C21 3 C15 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C26 3 C21 C25 H26 CONECT C1 3 N1 N3 C4 CONECT C3 3 C4 C6 N2 CONECT N2 2 C3 C2 CONECT C2 3 N1 N2 N4 CONECT N4 3 C2 HN41 HN42 CONECT C12 3 C4 C7 C11 CONECT C11 3 C10 C12 H11 CONECT C9 3 C8 C10 C13 CONECT C14 4 C13 C15 H141 H142 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT N5 3 C10 C15 C16 CONECT C16 4 C17 N5 H161 H162 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET LIY 62 HETNAM LIY 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TE HETNAM 2 LIY TRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE FORMUL LIY C25 H31 N5 O1 RESIDUE LK1 51 CONECT O28 1 S11 CONECT S11 4 O28 O27 N C12 CONECT O27 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT C12 3 S11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C21 C14 CONECT C21 3 C15 C20 H21 CONECT C20 3 C21 C19 O22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C14 H18 CONECT C14 3 C15 C18 C13 CONECT C13 3 C12 C14 H13 CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE2 1 OE2 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET LK1 51 HETNAM LK1 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-L-GLUTAMIC ACID FORMUL LK1 C19 H23 N1 O7 S1 RESIDUE LK2 51 CONECT O32 1 S11 CONECT S11 4 O32 O33 N C12 CONECT O33 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT C12 3 S11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C21 3 C15 C20 H21 CONECT C20 3 C21 C19 O22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C16 C19 H18 CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 C29 H241 H242 CONECT C29 4 C24 C44 H291 H292 CONECT C44 4 C29 H441 H442 H443 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE2 1 OE2 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET LK2 51 HETNAM LK2 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-D-GLUTAMIC ACID FORMUL LK2 C19 H23 N1 O7 S1 RESIDUE LK5 49 CONECT C1 4 C3 H11 H12 H13 CONECT C3 4 C1 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 O4 H51 H52 CONECT O4 2 C5 C6 CONECT C6 4 O4 C7 C11 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C14 H10 CONECT C11 3 C6 C10 C12 CONECT C12 3 C11 C13 N1 CONECT C13 3 C12 O3 O2 CONECT O3 1 C13 CONECT O2 2 C13 HO2 CONECT N1 3 C12 C14 HN1 CONECT C14 4 C10 N1 C15 H14 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 C2 H161 H162 CONECT C2 4 C16 H21 H22 H23 CONECT C17 3 C15 O1 H17 CONECT O1 1 C17 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H17 1 C17 END HET LK5 49 HETNAM LK5 (1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7, HETNAM 2 LK5 7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID FORMUL LK5 C17 H27 N1 O4 RESIDUE LK7 38 CONECT C1 4 C2 H11 H12 H13A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 O1 H4 CONECT O1 1 C4 CONECT C5 4 C3 N1 C9 H5 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 C7 C8 CONECT C7 3 C6 O2 O3 CONECT O2 1 C7 CONECT O3 2 C7 HO3 CONECT C8 3 C6 C9 C13 CONECT C9 4 C5 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C8 C12 O4 H13 CONECT O4 2 C13 C14 CONECT C14 4 O4 H141 H142 H143 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET LK7 38 HETNAM LK7 (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5, HETNAM 2 LK7 6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID FORMUL LK7 C14 H19 N1 O4 RESIDUE LKA 25 CONECT C5 4 S0 C4 C6 H5 CONECT S0 2 C5 C1 CONECT C1 4 S0 N1 C2 H1 CONECT N1 3 C1 HN11 HN12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET LKA 25 HETNAM LKA 5-THIO-A/B-D-MANNOPYRANOSYLAMINE FORMUL LKA C6 H13 N1 O4 S1 RESIDUE LKC 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2'1 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' C6' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H3T CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5T CONECT C5A 4 C5 H5M1 H5M2 H5M3 CONECT O2' 2 C2' C6' CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5T 1 O5' CONECT H5M1 1 C5A CONECT H5M2 1 C5A CONECT H5M3 1 C5A CONECT H6'1 1 C6' CONECT H6'2 1 C6' END HET LKC 34 HETNAM LKC 4-AMINO-1-[(1S,3R,4R,7S)-7-HYDROXY-1-(HYDROXYMETHYL)-2, HETNAM 2 LKC 5-DIOXABICYCLO[2.2.1]HEPT-3-YL]-5-METHYLPYRIMIDIN-2(1H) HETNAM 3 LKC -ONE FORMUL LKC C11 H15 N3 O5 RESIDUE LKS 41 CONECT C5 4 S1 C4 C6 H5 CONECT S1 2 C5 C1 CONECT C1 4 S1 N1 C2 H1 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 N1 C8 N2 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT N2 2 C7 HN2 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN2 1 N2 END HET LKS 41 HETSYN LKS 2-C-PHENYL-N-(5-THIO-A/B-D-MANNOPYRANOSYL)ACETAMIDINIUM HETNAM LKS N-(1-IMINIO-2-PHENYLETHYL)-5-THIOHEXOPYRANOSYLAMINE BRO HETNAM 2 LKS MIDE FORMUL LKS C14 H20 N2 O4 S1 RESIDUE LLA 22 CONECT O 1 C CONECT CA 4 CB C OA HA CONECT CB 4 CA CG H1B H2B CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 O CA OXT CONECT OA 2 CA HOA CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HOA 1 OA CONECT HXT 1 OXT END HET LLA 22 HETNAM LLA L-2-HYDROXY-3-PHENYL-PROPIONIC ACID FORMUL LLA C9 H10 O3 RESIDUE LLF 33 CONECT CBF 4 CAF F1 F2 HBF CONECT CAF 4 CBF NF HAF1 HAF2 CONECT F1 1 CBF CONECT F2 1 CBF CONECT NF 2 CAF C4A CONECT C4A 3 NF C4 H4A CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C5M 4 C5 O4P H5M1 H5M2 CONECT O4P 2 C5M P CONECT P 4 O4P OP1 OP2 OP3 CONECT OP1 2 P HP1 CONECT OP2 2 P HP2 CONECT OP3 1 P CONECT HBF 1 CBF CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HP1 1 OP1 CONECT HP2 1 OP2 END HET LLF 33 HETSYN LLF (E)-N-(2,2-DIFLUOROETHYL)PYRIDOXIMINE-5'-PHOSPHATE HETNAM LLF (4-{(E)-[(2,2-DIFLUOROETHYL)IMINO]METHYL}-5-HYDROXY-6-M HETNAM 2 LLF ETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL LLF C10 H13 F2 N2 O5 P1 RESIDUE LLH 22 CONECT O5A 1 C5 CONECT C5 3 O5A O5B C4 CONECT O5B 2 C5 HO5B CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 ON HN CONECT ON 2 N HON CONECT HO5B 1 O5B CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN 1 N CONECT HON 1 ON END HET LLH 22 HETNAM LLH (2R,3S,4R)-2,3,4-TRIHYDROXY-5-(HYDROXYAMINO)-5-OXOPENTA HETNAM 2 LLH NOIC ACID FORMUL LLH C5 H9 N1 O7 RESIDUE LLL 70 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 C41 H311 H312 CONECT C41 4 C31 C51 H411 H412 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 H611 H612 CONECT N61 3 C61 H11A H12A CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 H3 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 C13 CONECT C13 4 O62 C23 O53 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 H2 CONECT C33 4 C23 N33 C43 H1 CONECT N33 3 C33 C93 H33 CONECT C43 4 C33 O43 C53 C83 CONECT O43 2 C43 H43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C13 C53 CONECT C83 4 C43 H831 H832 H833 CONECT C93 4 N33 H931 H932 H933 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H11A 1 N61 CONECT H12A 1 N61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H3 1 O52 CONECT H62 1 C62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H2 1 O23 CONECT H1 1 C33 CONECT H33 1 N33 CONECT H43 1 O43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 END HET LLL 70 HETSYN LLL GENTAMICIN C1A HETNAM LLL (2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R HETNAM 2 LLL ,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOX HETNAM 3 LLL Y)-2-HYDROXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TET HETNAM 4 LLL RAHYDRO-2H-PYRAN-3,5-DIOL FORMUL LLL C19 H39 N5 O7 RESIDUE LLP 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2' C3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4' C5 CONECT C4' 4 C4 NZ H4'1 H4'2 CONECT C5 3 C4 C6 C5' CONECT C6 3 N1 C5 H6 CONECT C5' 4 C5 OP4 H5'1 H5'2 CONECT OP4 2 C5' P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 C4' CE HZ1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT HO3 1 O3 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H6 1 C6 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HXT 1 OXT END HET LLP 49 HETSYN LLP N'-PYRIDOXYL-LYSINE-5'-MONOPHOSPHATE HETNAM LLP 2-LYSINE(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDI HETNAM 2 LLP N-4-YLMETHANE) FORMUL LLP C14 H24 N3 O7 P1 RESIDUE LLY 33 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH HZ CONECT CH 4 NZ C1 C2 HH CONECT C1 3 CH O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 CH O3 O4 CONECT O3 1 C2 CONECT O4 2 C2 HO4 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HH 1 CH CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HXT 1 OXT END HET LLY 33 HETNAM LLY NZ-(DICARBOXYMETHYL)LYSINE FORMUL LLY C9 H16 N2 O6 RESIDUE LM2 70 CONECT CA1 3 NA1 CA2 NA5 CONECT NA1 2 CA1 OA7 CONECT OA7 2 NA1 HA7 CONECT CA2 4 CA1 OA2 CA3 HA2 CONECT OA2 2 CA2 H7 CONECT CA3 4 CA2 OA3 CA4 HA3 CONECT OA3 2 CA3 H6 CONECT CA4 4 CA3 OA4 CA5 HA4 CONECT OA4 2 CA4 CB1 CONECT CA5 4 CA4 NA5 CA6 H1 CONECT NA5 3 CA1 CA5 HA5 CONECT CA6 4 CA5 OA6 HA61 HA62 CONECT OA6 2 CA6 HA6 CONECT CB1 4 OA4 CB2 OB5 HB1 CONECT CB2 4 CB1 CB3 OB2 HB2 CONECT CB3 4 CB2 CB4 OB3 HB3 CONECT CB4 4 CB3 CB5 OB4 HB4 CONECT CB5 4 CB4 CB6 OB5 HB5 CONECT CB6 4 CB5 OB6 HB61 HB62 CONECT OB2 2 CB2 H5 CONECT OB3 2 CB3 H4 CONECT OB4 2 CB4 CD1 CONECT OB5 2 CB1 CB5 CONECT OB6 2 CB6 HB6 CONECT CD1 4 OB4 CD2 OD5 HD1 CONECT CD2 4 CD1 CD3 OD2 HD2 CONECT CD3 4 CD2 CD4 OD3 HD3 CONECT CD4 4 CD3 CD5 OD4 HD4 CONECT CD5 4 CD4 CD6 OD5 HD5 CONECT CD6 4 CD5 OD6 HD61 HD62 CONECT OD2 2 CD2 H3 CONECT OD3 2 CD3 H2 CONECT OD4 2 CD4 CD7 CONECT OD5 2 CD1 CD5 CONECT OD6 2 CD6 HD6 CONECT CD7 4 OD4 HD71 HD72 HD73 CONECT HA7 1 OA7 CONECT HA2 1 CA2 CONECT H7 1 OA2 CONECT HA3 1 CA3 CONECT H6 1 OA3 CONECT HA4 1 CA4 CONECT H1 1 CA5 CONECT HA5 1 NA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA6 1 OA6 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT H5 1 OB2 CONECT H4 1 OB3 CONECT HB6 1 OB6 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HD5 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT H3 1 OD2 CONECT H2 1 OD3 CONECT HD6 1 OD6 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 END HET LM2 70 HETSYN LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5- HETSYN 2 LM2 LACTAM HETNAM LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-(Z, 3S,4S,5R,6R)-3,4,5 HETNAM 2 LM2 -TRIHYDROXY-6-HYDROXYMETHYL-PIPERIDIN-2-ONE FORMUL LM2 C19 H34 N2 O15 RESIDUE LME 22 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA C1 CG HB CONECT C1 4 CB H11 H12 H13 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET LME 22 HETNAM LME (3R)-3-METHYL-L-GLUTAMIC ACID FORMUL LME C6 H11 N1 O4 RESIDUE LMG 141 CONECT C1 4 O1 C2 O6 HC1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O6 HC5 CONECT O5 2 C6 HO5 CONECT C6 4 C5 O5 HC61 HC62 CONECT O6 2 C1 C5 CONECT C7 4 O1 C8 HC71 HC72 CONECT C8 4 C7 C9 O7 HC8 CONECT C9 4 C8 O8 HC91 HC92 CONECT O7 2 C8 C10 CONECT C10 3 O7 O9 C11 CONECT O9 1 C10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C9 C28 CONECT C28 3 O8 O10 C29 CONECT O10 1 C28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HO5 1 O5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET LMG 141 HETNAM LMG 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE FORMUL LMG C45 H86 O10 RESIDUE LML 23 CONECT C1 3 O1 OXT CA CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HO2 1 O2 END HET LML 23 HETNAM LML ISOBUTYL MALONIC ACID FORMUL LML C7 H12 O4 RESIDUE LMS 37 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 S HN1 HN2 CONECT S 4 N O1P O2P O5' CONECT HA 1 O3' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H2 1 C2 CONECT O1P 1 S CONECT O2P 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 HA C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 HB C2' CONECT C1' 4 N9 O4' C2' H1' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT HN1 1 N CONECT HN2 1 N END HET LMS 37 HETNAM LMS [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETNAM 2 LMS ETRAHYDRO-2-FURANYL]METHYL SULFAMATE FORMUL LMS C10 H14 N6 O6 S1 RESIDUE LMT 81 CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4' H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6'2 H6'1 CONECT O1B 2 C1B C4' CONECT O2B 2 C2B H2O1 CONECT O3B 2 C3B H3O1 CONECT O4' 2 C4B H4O1 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1B C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6D H6E CONECT O1' 2 C1' C1 CONECT O2' 2 C2' H2O2 CONECT O3' 2 C3' H3O2 CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT C1 4 O1' C2 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 4 C8 C10 H92 H91 CONECT C10 4 C9 C11 H102 H101 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 H123 H122 H121 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6'2 1 C6B CONECT H6'1 1 C6B CONECT H2O1 1 O2B CONECT H3O1 1 O3B CONECT H4O1 1 O4' CONECT H6B 1 O6B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6D 1 C6' CONECT H6E 1 C6' CONECT H2O2 1 O2' CONECT H3O2 1 O3' CONECT H6' 1 O6' CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H123 1 C12 CONECT H122 1 C12 CONECT H121 1 C12 END HET LMT 81 HETNAM LMT DODECYL-BETA-D-MALTOSIDE FORMUL LMT C24 H46 O11 RESIDUE LMU 81 CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4' H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6'2 H6'1 CONECT O1B 2 C1B C4' CONECT O2B 2 C2B H2O1 CONECT O3B 2 C3B H3O1 CONECT O4' 2 C4B H4O1 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1B C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6D H6E CONECT O1' 2 C1' C1 CONECT O2' 2 C2' H2O2 CONECT O3' 2 C3' H3O2 CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT C1 4 O1' C2 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 4 C8 C10 H92 H91 CONECT C10 4 C9 C11 H102 H101 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 H123 H122 H121 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6'2 1 C6B CONECT H6'1 1 C6B CONECT H2O1 1 O2B CONECT H3O1 1 O3B CONECT H4O1 1 O4' CONECT H6B 1 O6B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6D 1 C6' CONECT H6E 1 C6' CONECT H2O2 1 O2' CONECT H3O2 1 O3' CONECT H6' 1 O6' CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H123 1 C12 CONECT H122 1 C12 CONECT H121 1 C12 END HET LMU 81 HETNAM LMU DODECYL-ALPHA-D-MALTOSIDE FORMUL LMU C24 H46 O11 RESIDUE LMZ 34 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 N5 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 HO12 CONECT N5 2 C5 O52 CONECT O52 1 N5 CONECT O4 1 C4 CONECT O2 1 C2 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 END HET LMZ 34 HETNAM LMZ 5-NITROSO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE FORMUL LMZ C9 H14 N4 O7 RESIDUE LNC 84 CONECT N7N 3 C7N HN71 HN72 CONECT C7N 3 N7N O7N C3N CONECT O7N 1 C7N CONECT C3N 3 C7N C4N C2N CONECT C4N 3 C3N C5N H4 CONECT C5N 3 C4N CGS C6N CONECT CGS 4 C5N CBS HGS1 HGS2 CONECT CBS 4 CGS CAS HBS1 HBS2 CONECT CAS 4 CBS OAS CS HAS CONECT OAS 2 CAS H1 CONECT CS 3 CAS O1S O2S CONECT O1S 1 CS CONECT O2S 2 CS H2S CONECT C6N 3 C5N N1N H6 CONECT N1N 3 C6N C2N C1D CONECT C2N 3 C3N N1N H2 CONECT C1D 4 N1N O4D C2D H1' CONECT O4D 2 C1D C4D CONECT C4D 4 O4D C5D C3D H4' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PN CONECT PN 4 O5D O1N O2N O3 CONECT O1N 2 PN HO1 CONECT O2N 1 PN CONECT O3 2 PN PA CONECT PA 4 O3 O1A O2A O5B CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H11 H12 CONECT C4B 4 C5B O4B C3B H5 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H7 CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H8 CONECT C3B 4 C4B C2B O3B H3' CONECT O3B 2 C3B H9 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H10 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H111 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C3D 4 C4D O3D C2D H122 CONECT O3D 2 C3D H13 CONECT C2D 4 C1D C3D O2D H14 CONECT O2D 2 C2D H15 CONECT HN71 1 N7N CONECT HN72 1 N7N CONECT H4 1 C4N CONECT HGS1 1 CGS CONECT HGS2 1 CGS CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HAS 1 CAS CONECT H1 1 OAS CONECT H2S 1 O2S CONECT H6 1 C6N CONECT H2 1 C2N CONECT H1' 1 C1D CONECT H4' 1 C4D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HO1 1 O1N CONECT H11 1 C5B CONECT H12 1 C5B CONECT H5 1 C4B CONECT H7 1 C1B CONECT H2' 1 C2B CONECT H8 1 O2B CONECT H3' 1 C3B CONECT H9 1 O3B CONECT H10 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H111 1 C2A CONECT H122 1 C3D CONECT H13 1 O3D CONECT H14 1 C2D CONECT H15 1 O2D END HET LNC 84 HETSYN LNC S-LAC-NAD+ HETNAM LNC (3S)-5-(3-CARBOXY-3-HYDROXYPROPYL) NICOTINAMIDE-ADENINE HETNAM 2 LNC -DINUCLEOTIDE FORMUL LNC C25 H33 N7 O17 P2 RESIDUE LNG 44 CONECT O11 2 C1 HO CONECT O1 1 C1 CONECT C1 3 O11 O1 C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT HO 1 O11 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET LNG 44 HETNAM LNG 12-METHYLTRIDECANOIC ACID FORMUL LNG C14 H28 O2 RESIDUE LNK 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H23 1 C5 END HET LNK 17 HETNAM LNK PENTANE FORMUL LNK C5 H12 RESIDUE LNL 50 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET LNL 50 HETNAM LNL ALPHA-LINOLENIC ACID FORMUL LNL C18 H30 O2 RESIDUE LNO 24 CONECT N 3 CA HN1 HN2A CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C ON2 HN2 CONECT ON2 2 N2 HO2 CONECT HN1 1 N CONECT HN2A 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN2 1 N2 CONECT HO2 1 ON2 END HET LNO 24 HETNAM LNO L-LEUCYL-HYDROXYLAMINE FORMUL LNO C6 H14 N2 O2 RESIDUE LNQ 45 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H141 CONECT C15 3 N14 C16 C18 CONECT C16 3 C15 C17 O19 CONECT C17 3 C16 C18 O20 CONECT C18 3 C15 C17 N21 CONECT O19 1 C16 CONECT O20 1 C17 CONECT N21 3 C18 H211 H212 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 N14 CONECT H211 1 N21 CONECT H212 1 N21 END HET LNQ 45 HETNAM LNQ 3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-ETHOXY]-PROPYLAMINO} HETNAM 2 LNQ -CYCLOBUT-3-ENE-1,2-DIONE FORMUL LNQ C14 H24 N2 O5 RESIDUE LNR 23 CONECT C7 4 C1 O3 C8 H7 CONECT C1 3 C7 C2 C6 CONECT C4 3 C5 C3 O2 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C3 3 C4 C2 O1 CONECT O1 2 C3 HO1 CONECT O2 2 C4 HO2 CONECT O3 2 C7 HO3 CONECT C8 4 C7 N1 H81 H82 CONECT N1 3 C8 HN11 HN12 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET LNR 23 HETSYN LNR NORADRENALINE HETNAM LNR L-NOREPINEPHRINE FORMUL LNR C8 H11 N1 O3 RESIDUE LNT 39 CONECT N14 3 C15 HN14 HN1A CONECT C15 4 N14 C16 C17 H15 CONECT C16 4 C15 O21 O22 N23 CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT O21 2 C16 HO21 CONECT O22 2 C16 HO22 CONECT N23 3 C16 C24 HN23 CONECT C24 4 N23 C25 C27 H24 CONECT C25 3 C24 O26 O5 CONECT O26 1 C25 CONECT C27 4 C24 OG1 C29 H27 CONECT OG1 2 C27 HOG1 CONECT C29 4 C27 H29 H29A H29B CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT O5 2 C25 H22 CONECT H27 1 C27 CONECT HOG1 1 OG1 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H22 1 O5 END HET LNT 39 HETNAM LNT N-[(2S)-2-amino-1,1-dihydroxy-4-methylpentyl]-L-threoni HETNAM 2 LNT ne FORMUL LNT C10 H22 N2 O5 RESIDUE LO1 24 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 O2 N7 CONECT O2 1 C2 CONECT C1' 3 C2' C6' N7 CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 4 C4' N1 HC1 HC2 CONECT N1 3 C H1N1 H1N2 CONECT N7 3 C2 C1' H7 CONECT HXT 1 OXT CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HC1 1 C CONECT HC2 1 C CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H7 1 N7 END HET LO1 24 HETNAM LO1 [[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID, FORMUL LO1 C9 H10 N2 O3 RESIDUE LOB 52 CONECT O1 1 C3 CONECT C3 3 O1 C1 C8 CONECT C1 3 C3 C2 C4 CONECT C2 3 C1 C5 H2 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C4 H7 CONECT C4 3 C1 C7 H4 CONECT C8 4 C3 C9 H8C1 H8C2 CONECT C9 4 C8 C12 N1 H9 CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 C12 C13 H151 H152 CONECT C13 4 C15 C11 H131 H132 CONECT C11 4 C13 N1 C14 H11 CONECT N1 3 C9 C11 C22 CONECT C22 4 N1 H221 H222 H223 CONECT C14 4 C11 C16 H141 H142 CONECT C16 4 C14 O2 C17 H16 CONECT O2 2 C16 HA CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C10 H21 CONECT C10 3 C21 C19 H10 CONECT C19 3 C17 C10 H19 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT HA 1 O2 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H10 1 C10 CONECT H19 1 C19 END HET LOB 52 HETSYN LOB 2-{(2S,6R)-6-[(2R)-2-HYDROXY-2-PHENYLETHYL]-1-METHYLPIP HETSYN 2 LOB ERIDIN-2-YL}-1-PHENYLETHANONE HETNAM LOB LOBELINE FORMUL LOB C22 H27 N1 O2 RESIDUE LOF 22 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET LOF 22 HETNAM LOF 3-PHENYL-LACTIC ACID FORMUL LOF C9 H10 O3 RESIDUE LOL 24 CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CG 4 CD1 CD2 CB HG CONECT CB 4 CG CA HB3 HB2 CONECT N 3 CA H H2 CONECT CA 4 CB N C HA CONECT C 4 CA O OXT HC CONECT O 2 C HO CONECT OXT 2 C HXT CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HG 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HO 1 O CONECT HXT 1 OXT END HET LOL 24 HETNAM LOL LEUCINOL FORMUL LOL C6 H15 N1 O2 RESIDUE LOM 8 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 S1 H3 CONECT S1 2 C1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET LOM 8 HETNAM LOM THIAZOLE FORMUL LOM C3 H3 N1 S1 RESIDUE LOP 113 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 C3 CONECT O3 2 P1 HO3 CONECT O4 1 P1 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 C5 O5 H4 CONECT C5 4 C4 O6 H51 H52 CONECT O5 2 C4 C6 CONECT O6 2 C5 C24 CONECT C6 3 O5 O7 C7 CONECT O7 1 C6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 O6 O8 C25 CONECT O8 1 C24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET LOP 113 HETSYN LOP LAURYL OLEYL PHOSPHATIDYL ETHANOLAMINE HETNAM LOP (1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1- HETNAM 2 LOP [(DODECANOYLOXY)METHYL]ETHYL (9Z)-OCTADEC-9-ENOATE FORMUL LOP C35 H68 N1 O8 P1 RESIDUE LOR 40 CONECT C1 3 O1 C2 N8 CONECT O1 1 C1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 N8 C4 H3 CONECT N8 3 C1 C3 C7 CONECT C7 3 N8 C8 C6 CONECT C8 3 C7 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 H82 CONECT C6 3 C7 CL C5 CONECT CL 1 C6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C3 C5 H41 H42 CONECT N2 3 C2 C21 HN2 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 N22 C23 H22 CONECT N22 3 C22 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H82 1 O82 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN2 1 N2 CONECT H22 1 C22 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET LOR 40 HETSYN LOR 7-(2-AMINO-2-PHENYL-ACETYLAMINO)-3-CHLORO-8-OXO-1-AZA-B HETSYN 2 LOR ICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID HETNAM LOR LORACABEF FORMUL LOR C16 H16 Cl1 N3 O4 RESIDUE LOS 71 CONECT N2 3 OS C3 C7 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 4 N2 C6 C8 H77 CONECT C8 4 C7 C9 N13 H88 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 OS C8 C12 CONECT N26 3 OS C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N26 C30 C32 H331 CONECT C32 4 C31 C33 N37 H332 CONECT C33 4 C32 C34 H33A H33B CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 OS C32 C36 CONECT CG 4 CD2 ND1 HG1 HG2 CONECT CD2 4 CG NE2 HD21 HD22 CONECT ND1 3 OS CG CE1 CONECT CE1 4 ND1 NE2 HE11 HE12 CONECT NE2 3 CD2 CE1 HE21 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H77 1 C7 CONECT H88 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C31 CONECT H332 1 C32 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 NE2 END HET LOS 71 HETNAM LOS LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) FORMUL LOS C23 H41 N6 Os1 2+ RESIDUE LOV 41 CONECT CD1 4 C1G HD11 HD12 HD13 CONECT CD2 4 C1G HD21 HD22 HD23 CONECT C1G 4 CD1 CD2 C1B H1G CONECT C1B 4 C1G C1A H1B1 H1B2 CONECT C1A 4 C1B CS N H1A CONECT CS 4 C1A OS CT HS1 CONECT N 3 C1A H H2 CONECT OS 2 CS HOS CONECT CT 4 CS CA HT1 HT2 CONECT CA 4 CT CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1G 1 C1G CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1A 1 C1A CONECT HS1 1 CS CONECT H 1 N CONECT H2 1 N CONECT HOS 1 OS CONECT HT1 1 CT CONECT HT2 1 CT CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET LOV 41 HETNAM LOV 5-AMINO-4-HYDROXY-2-ISOPROPYL-7-METHYL-OCTANOIC ACID FORMUL LOV C12 H25 N1 O3 RESIDUE LOX 21 CONECT C1 3 C2 N1 N2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 N1 H51 H52 CONECT N1 3 C1 C5 HN1 CONECT O22 2 N2 HO22 CONECT N2 2 C1 O22 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT HO22 1 O22 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET LOX 21 HETSYN LOX XYLOSE-DERIVED LACTAM OXIME HETNAM LOX 3,4,5-TRIHYDOXY-PIPERIDINE-2-ONE-OXIME FORMUL LOX C5 H10 N2 O4 RESIDUE LP1 116 CONECT C1 4 C2 H11 H12 H13A CONECT C2 3 C1 O3 N4 CONECT C7 3 C8 C11 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C10 C11 C14 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 H16 CONECT C20 4 C21 N19 C23 H20 CONECT C21 3 C20 N26 O22 CONECT C24 4 C23 H241 H242 H243 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C32 C28 H27 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 H331 H332 CONECT C35 3 C33 O36 N37 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C17 H5 CONECT C6 4 C7 C5 H61 H62 CONECT C17 3 C5 O18 N19 CONECT O18 1 C17 CONECT N19 3 C20 C17 HNJ CONECT O22 1 C21 CONECT C23 4 C20 C24 C25 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C30 C31 C28 H29 CONECT O34 2 C32 HOY CONECT O36 1 C35 CONECT N37 3 C35 C38 HN7 CONECT C38 4 N37 C39 C41 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT C41 3 C38 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 HN3 CONECT C44 4 N43 C45 C56 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 C45 C47 C50 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C51 H49 CONECT C50 3 C46 C51 C52 CONECT C51 3 C49 C50 C53 CONECT C52 3 C50 C54 H52 CONECT C53 3 C51 C55 H53 CONECT C54 3 C52 C55 H54 CONECT C55 3 C53 C54 H55 CONECT C56 3 C44 O57 N58 CONECT O57 1 C56 CONECT N58 3 C56 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HNJ 1 N19 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT HOY 1 O34 CONECT HN7 1 N37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HN3 1 N43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN1 1 N58 CONECT HN2 1 N58 END HET LP1 116 HETNAM LP1 4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-YL-PROPIONYLAMINO)-4- HETNAM 2 LP1 METHYL-PENTANOYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACI HETNAM 3 LP1 D [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PRO HETNAM 4 LP1 PYL]-AMIDE FORMUL LP1 C45 H58 N6 O7 RESIDUE LP2 116 CONECT C1 4 C2 H11 H12 H13A CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C17 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C10 C11 C14 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 H16 CONECT C17 3 C5 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 HNJ CONECT C20 4 N19 C21 C23 H20 CONECT C21 3 C20 O22 N26 CONECT O22 1 C21 CONECT C23 4 C20 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C28 C32 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 H331 H332 CONECT O34 2 C32 HOY CONECT C35 3 C33 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 HN7 CONECT C38 4 N37 C39 C41 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT C41 3 C38 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 HN3 CONECT C44 4 N43 C45 C56 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 C45 C47 C50 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C51 H49 CONECT C50 3 C46 C51 C52 CONECT C51 3 C49 C50 C53 CONECT C52 3 C50 C54 H52 CONECT C53 3 C51 C55 H53 CONECT C54 3 C52 C55 H54 CONECT C55 3 C53 C54 H55 CONECT C56 3 C44 O57 N58 CONECT O57 1 C56 CONECT N58 3 C56 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNJ 1 N19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HOY 1 O34 CONECT HN7 1 N37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HN3 1 N43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN1 1 N58 CONECT HN2 1 N58 END HET LP2 116 HETNAM LP2 N2-[[[3-NAPHTYL-N-METHYLCARBONYL-ALANINYL-VALINYL]-AMIN HETNAM 2 LP2 O-[1-[2-METHYL-PROPANYL]-2-HYDROXY-PROPAN-3-YL]-CARBONY HETNAM 3 LP2 L]-3-METHYL-ALANYL]-3-NAPHTYL-ALANYL-AMINE FORMUL LP2 C45 H58 N6 O7 RESIDUE LP3 90 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 HO2 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HO2 1 O2 CONECT H1P 1 O1P END HET LP3 90 HETNAM LP3 (7S)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA- HETNAM 2 LP3 4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE FORMUL LP3 C26 H55 N1 O7 P1 1+ RESIDUE LP4 113 CONECT O48 1 P45 CONECT P45 4 O48 O46 O47 O4 CONECT O46 2 P45 HO46 CONECT O47 2 P45 HO47 CONECT O4 2 P45 C4 CONECT C4 4 O4 C5 C3 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 C28 CONECT C28 3 O3 O42 C29 CONECT O42 1 C28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 O43 C31 H30 CONECT O43 2 C30 HO43 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 H411 H412 H413 CONECT C2 4 C3 C1 N2 H2 CONECT C1 4 O5 C2 H11 H12 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C16 H81 H82 CONECT C16 4 C8 O44 C17 H16 CONECT O44 2 C16 HO44 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT HO46 1 O46 CONECT HO47 1 O47 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H3 1 C3 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT HO43 1 O43 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H16 1 C16 CONECT HO44 1 O44 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET LP4 113 HETNAM LP4 (R)-((2R,3S,4R,5S)-2-(HYDROXYMETHYL)-5-((R)-3-HYDROXYTE HETNAM 2 LP4 TRADECANAMIDO)-3-(PHOSPHONOOXY)TETRAHYDRO-2H-PYRAN-4-YL HETNAM 3 LP4 ) 3-HYDROXYTETRADECANOATE FORMUL LP4 C34 H66 N1 O11 P1 RESIDUE LP5 114 CONECT O48 2 P45 HO48 CONECT P45 4 O48 O46 O47 O1 CONECT O46 2 P45 HO46 CONECT O47 1 P45 CONECT O1 2 P45 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 C16 H81 H82 CONECT C16 4 C8 O44 C17 H16 CONECT O44 2 C16 HO44 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT O7 1 C7 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O4 2 C4 HO4 CONECT O3 2 C3 C28 CONECT C28 3 O3 O42 C29 CONECT O42 1 C28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 O43 C31 H30 CONECT O43 2 C30 HO43 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 H411 H412 H413 CONECT HO48 1 O48 CONECT HO46 1 O46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H16 1 C16 CONECT HO44 1 O44 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT HO43 1 O43 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET LP5 114 HETNAM LP5 (R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R HETNAM 2 LP5 )-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO- HETNAM 3 LP5 2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE FORMUL LP5 C34 H66 N1 O12 P1 RESIDUE LPA 26 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 S6 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S8 H81 H82 CONECT S8 2 C8 S6 CONECT S6 2 C6 S8 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET LPA 26 HETNAM LPA LIPOIC ACID FORMUL LPA C8 H14 O2 S2 RESIDUE LPC 78 CONECT C0A 4 N1 H0A1 H0A2 H0A3 CONECT C0B 4 N1 H0B1 H0B2 H0B3 CONECT C0C 4 N1 H0C1 H0C2 H0C3 CONECT N1 4 C0A C0B C0C C2 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 P5 CONECT P5 4 O4 O5A O5B O6 CONECT O5A 2 P5 HO5A CONECT O5B 1 P5 CONECT O6 2 P5 C7 CONECT C7 4 O6 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 OQ2 H91 H92 CONECT OQ1 1 CA CONECT OQ2 2 C9 CA CONECT CA 3 OQ1 OQ2 CB CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CG HF1 HF2 CONECT CG 4 CF CH HG1 HG2 CONECT CH 4 CG CI HH1 HH2 CONECT CI 4 CH CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CK CM HL1 HL2 CONECT CM 4 CL CN HM1 HM2 CONECT CN 4 CM HN1 HN2 HN3 CONECT H0A1 1 C0A CONECT H0A2 1 C0A CONECT H0A3 1 C0A CONECT H0B1 1 C0B CONECT H0B2 1 C0B CONECT H0B3 1 C0B CONECT H0C1 1 C0C CONECT H0C2 1 C0C CONECT H0C3 1 C0C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5A 1 O5A CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN END HET LPC 78 HETNAM LPC [1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONYLCHOLINE FORMUL LPC C22 H47 N1 O7 P1 1+ RESIDUE LPD 18 CONECT O 1 C CONECT C 3 O N2 CA CONECT N2 3 C HN21 HN22 CONECT CA 4 C N CB HA CONECT N 3 CA CD H CONECT CD 4 N CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CA CG HB2 HB3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HA 1 CA CONECT H 1 N CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB2 1 CB CONECT HB3 1 CB END HET LPD 18 HETNAM LPD L-PROLINAMIDE FORMUL LPD C5 H10 N2 O1 RESIDUE LPE 91 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2H C3 H21 CONECT O2H 2 C2 HO21 CONECT C3 4 C2 O3 H31 H32 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT O3 2 C3 P CONECT P 4 O3 O31 O32 O33 CONECT O31 1 P CONECT O32 2 P HO31 CONECT O33 2 P C31 CONECT C31 4 O33 C32 H311 H312 CONECT C32 4 C31 N H321 H322 CONECT N 4 C32 C1N C2N C3N CONECT C1N 4 N H1N1 H1N2 H1N3 CONECT C2N 4 N H2N1 H2N2 H2N3 CONECT C3N 4 N H3N1 H3N2 H3N3 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2H CONECT H31 1 C3 CONECT H32 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO31 1 O32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT H1N3 1 C1N CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H2N3 1 C2N CONECT H3N1 1 C3N CONECT H3N2 1 C3N CONECT H3N3 1 C3N CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET LPE 91 HETSYN LPE LPC-ETHER HETNAM LPE 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL LPE C26 H57 N1 O6 P1 1+ RESIDUE LPF 49 CONECT C1 4 F11 F12 F13 C2 CONECT F11 1 C1 CONECT F12 1 C1 CONECT F13 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 CP1 H41 H42 CONECT CP1 3 C4 CP2 CP6 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT N3 3 C3 CN1 HN3 CONECT CN1 3 N3 ON1 CN2 CONECT ON1 1 CN1 CONECT CN2 4 CN1 NL1 CA1 HN2 CONECT NL1 3 CN2 CL1 HL1 CONECT CL1 3 NL1 OL1 CL2 CONECT OL1 1 CL1 CONECT CL2 4 CL1 HL21 HL22 HL23 CONECT CA1 4 CN2 CA2 HA11 HA12 CONECT CA2 4 CA1 CA3 CA4 HA2 CONECT CA3 4 CA2 HA31 HA32 HA33 CONECT CA4 4 CA2 HA41 HA42 HA43 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 CONECT HN3 1 N3 CONECT HN2 1 CN2 CONECT HL1 1 NL1 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HL23 1 CL2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA43 1 CA4 END HET LPF 49 HETNAM LPF 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-B HETNAM 2 LPF UTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROME HETNAM 3 LPF THYL KETONE) FORMUL LPF C18 H23 F3 N2 O3 RESIDUE LPG 12 CONECT CB 2 CA CG CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT CA 4 CB C N HCA CONECT CG 2 CB HCG CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HCG 1 CG END HET LPG 12 HETSYN LPG 2-AMINO-BUT-3-YNOIC ACID HETNAM LPG L-PROPARGYLGLYCINE FORMUL LPG C4 H5 N1 O2 RESIDUE LPL 44 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA1 HM1 HM2 CONECT CA1 4 CM CB1 C HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD3 CD4 HG1 CONECT CD3 4 CG1 HD31 HD32 HD33 CONECT CD4 4 CG1 HD41 HD42 HD43 CONECT C 3 CA1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG1 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HXT 1 OXT END HET LPL 44 HETNAM LPL LEU-HYDROXYETHYLENE-LEU FORMUL LPL C13 H27 N1 O3 RESIDUE LPM 29 CONECT C1 3 O N C2 CONECT O 1 C1 CONECT N 3 C1 HN1 HN2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 S6 C7 H6 CONECT S6 2 C6 HS6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S8 H81 H82 CONECT S8 2 C8 HS8 CONECT HN1 1 N CONECT HN2 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HS6 1 S6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HS8 1 S8 END HET LPM 29 HETNAM LPM 6,8-DIMERCAPTO-OCTANOIC ACID AMIDE FORMUL LPM C8 H17 N1 O1 S2 RESIDUE LPP 113 CONECT P1 4 O2 O3 O4 O5 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT O5 2 P1 C6 CONECT C6 4 O5 C7 HC61 HC62 CONECT C7 4 C6 C8 O9 HC7 CONECT C8 4 C7 O27 HC81 HC82 CONECT O9 2 C7 C11 CONECT O27 2 C8 C29 CONECT C11 3 O9 O10 C12 CONECT O10 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C29 3 O27 O28 C30 CONECT O28 1 C29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET LPP 113 HETSYN LPP 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE; L-B,G-DIPALMITO HETSYN 2 LPP YL-A-PHOSPHATIDIC ACID DISODIUM SALT; 3-SN-PHOSPHATIDIC HETSYN 3 LPP ACID; 1,2-DIPALMITOYLDISODIUM SALT HETNAM LPP 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXAD HETNAM 2 LPP ECANOATE FORMUL LPP C35 H69 O8 P1 RESIDUE LPR 60 CONECT O1 1 C1 CONECT O2 2 C3 H2 CONECT O3 1 C3 CONECT O4 2 C9 H4 CONECT O5 1 C9 CONECT N1 3 C2 C4 H1 CONECT N2 3 C1 C5 C8 CONECT N3 3 C13 H3N1 H3N2 CONECT C1 3 O1 N2 C2 CONECT C2 4 N1 C1 C10 HA CONECT C3 3 O2 O3 C4 CONECT C4 4 N1 C3 C14 HB CONECT C5 4 N2 C6 C9 H5 CONECT C6 4 C5 C7 H6 H62 CONECT C7 4 C6 C8 H7 H72 CONECT C8 4 N2 C7 H8C1 H8C2 CONECT C9 3 O4 O5 C5 CONECT C10 4 C2 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 N3 C12 H131 H132 CONECT C14 4 C4 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H2 1 O2 CONECT H4 1 O4 CONECT H1 1 N1 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT HA 1 C2 CONECT HB 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H72 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET LPR 60 HETSYN LPR LISINOPRIL HETNAM LPR [N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE FORMUL LPR C21 H31 N3 O5 RESIDUE LPS 76 CONECT OT2 2 C HT2 CONECT C 3 OT2 OT1 C12 CONECT OT1 1 C CONECT C12 4 C N C11 H12 CONECT N 3 C12 HN1 HN2 CONECT C11 4 C12 O12 H111 H112 CONECT O12 2 C11 P CONECT P 4 O12 O13 O14 O11 CONECT O13 1 P CONECT O14 2 P H14 CONECT O11 2 P C1 CONECT C1 4 O11 C2 H11 H12A CONECT C2 4 C1 O21 C3 H2 CONECT O21 2 C2 H21 CONECT C3 4 C2 O31 H31A H32A CONECT O31 2 C3 C31 CONECT C31 4 O31 O32 C32 H31 CONECT O32 2 C31 H32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT HT2 1 OT2 CONECT H12 1 C12 CONECT HN1 1 N CONECT HN2 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 O14 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H21 1 O21 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H31 1 C31 CONECT H32 1 O32 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET LPS 76 HETSYN LPS LYSOPHOSPHOTIDYLSERINE HETNAM LPS O-{HYDROXY[((2R)-2-HYDROXY-3-{[(1S)-1-HYDROXYPENTADECYL HETNAM 2 LPS ]OXY}PROPYL)OXY]PHOSPHORYL}-L-SERINE FORMUL LPS C21 H44 N1 O9 P1 RESIDUE LPT 25 CONECT C8 4 C7 C3 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C8 C4 N2 H3 CONECT N2 4 C3 PT HN21 HN22 CONECT N1 4 PT HN11 HN12 HN13 CONECT PT 2 N2 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 END HET LPT 25 HETNAM LPT CIS-(AMMINE)(CYCLOHEXYLAMINE)PLATINUM(II) COMPLEX FORMUL LPT C6 H16 N2 Pt1 2+ RESIDUE LQQ 62 CONECT O01 1 C02 CONECT C02 3 O01 C01 C03 CONECT C01 4 C02 H011 H012 H013 CONECT C03 3 C02 C04 C15 CONECT C04 3 C03 C05 C06 CONECT C05 4 C04 H051 H052 H053 CONECT C06 3 C04 C07 C09 CONECT C07 3 C06 N01 H1 CONECT N01 2 C07 C08 CONECT C08 3 N01 N02 N04 CONECT N02 2 C08 C09 CONECT C09 3 C06 N02 N03 CONECT N03 3 C09 C10 C15 CONECT C10 4 N03 C11 C14 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C10 C13 H141 H142 CONECT C15 3 C03 N03 O02 CONECT O02 1 C15 CONECT N04 3 C08 C16 H04 CONECT C16 3 N04 N05 C20 CONECT N05 2 C16 C17 CONECT C17 3 N05 C18 H17 CONECT C18 3 C17 C19 N06 CONECT C19 3 C18 C20 H19 CONECT C20 3 C16 C19 H20 CONECT N06 3 C18 C21 C24 CONECT C21 4 N06 C22 H211 H212 CONECT C22 4 C21 N07 H221 H222 CONECT N07 3 C22 C23 H07 CONECT C23 4 N07 C24 H231 H232 CONECT C24 4 N06 C23 H241 H242 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H053 1 C05 CONECT H1 1 C07 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H04 1 N04 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H07 1 N07 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 END HET LQQ 62 HETNAM LQQ 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYR HETNAM 2 LQQ IDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE FORMUL LQQ C24 H29 N7 O2 RESIDUE LRB 116 CONECT N2 3 RU C3 C7 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 3 RU C8 C12 CONECT N14 3 RU C15 C19 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H18 CONECT C19 3 N14 C18 C20 CONECT C20 3 C19 C21 N25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C39 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 N25 H24 CONECT N25 3 RU C20 C24 CONECT N26 3 RU C27 C31 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 H36 CONECT N37 3 RU C32 C36 CONECT C38 4 C17 H383 H382 H381 CONECT C39 4 C22 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 C46 H452 H451 CONECT C46 4 C45 C48 H462 H461 CONECT O47 1 C48 CONECT C48 3 C46 O47 N49 CONECT N49 3 C48 C53 H49 CONECT C50 4 C51 C57 C58 H50 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 C59 H52 CONECT C53 4 N49 C52 C54 H53 CONECT C54 4 C53 C55 C58 H54 CONECT C55 4 C54 C56 H552 H551 CONECT C56 4 C55 C57 C59 H56 CONECT C57 4 C50 C56 H572 H571 CONECT C58 4 C50 C54 H582 H581 CONECT C59 4 C52 C56 H592 H591 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H383 1 C38 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H49 1 N49 CONECT H50 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H56 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H582 1 C58 CONECT H581 1 C58 CONECT H592 1 C59 CONECT H591 1 C59 END HET LRB 116 HETNAM LRB LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)- HETNAM 2 LRB C9-ADAMANTANE RUTHENIUM (II) FORMUL LRB C50 H57 N7 O1 Ru1 2+ RESIDUE LRH 23 CONECT C1 4 C2 O1 H1C1 H1C2 CONECT C2 4 C1 C3 O2 O5 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT O1 2 C1 H1 CONECT O2 2 C2 H2 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C2 C5 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H2 1 O2 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET LRH 23 HETNAM LRH 6-DEOXY-BETA-L-FRUCTOFURANOSE FORMUL LRH C6 H12 O5 RESIDUE LRU 71 CONECT N2 3 RU C3 C7 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 4 N2 C6 C8 H77 CONECT C8 4 C7 C9 N13 H88 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 RU C8 C12 CONECT N26 3 RU C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N26 C30 C32 H331 CONECT C32 4 C31 C33 N37 H332 CONECT C33 4 C32 C34 H33A H33B CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 RU C32 C36 CONECT CG 4 CD2 ND1 HG1 HG2 CONECT CD2 4 CG NE2 HD21 HD22 CONECT ND1 3 RU CG CE1 CONECT CE1 4 ND1 NE2 HE11 HE12 CONECT NE2 3 CD2 CE1 HE21 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H77 1 C7 CONECT H88 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C31 CONECT H332 1 C32 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 NE2 END HET LRU 71 HETNAM LRU LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II) FORMUL LRU C23 H41 N6 Ru1 2+ RESIDUE LS1 38 CONECT N1 3 C2 C8 H1N CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 C12 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT C12 3 C3 N17 H121 CONECT N17 3 C12 C20 H17N CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 S30 CONECT C24 3 C23 C25 H241 CONECT C25 3 C20 C24 H251 CONECT S30 4 C23 O31 O32 N33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT N33 3 S30 C35 H33N CONECT C35 4 N33 H351 H352 H353 CONECT H1N 1 N1 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H121 1 C12 CONECT H17N 1 N17 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H33N 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET LS1 38 HETNAM LS1 N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METH HETNAM 2 LS1 YL]AMINO}BENZENESULFONAMIDE FORMUL LS1 C16 H15 N3 O3 S1 RESIDUE LS2 42 CONECT N1 3 C2 C8 H1N CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 N12 CONECT C4 3 C5 C9 S13 CONECT C5 3 C4 C6 N15 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT N12 2 C3 N19 CONECT S13 2 C4 C14 CONECT C14 3 S13 N15 H141 CONECT N15 2 C5 C14 CONECT N19 3 N12 C21 H19N CONECT C21 3 N19 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C29 4 C24 S34 H291 H292 CONECT S34 4 C29 O35 O36 N37 CONECT O35 1 S34 CONECT O36 1 S34 CONECT N37 3 S34 C39 H37N CONECT C39 4 N37 H391 H392 H393 CONECT H1N 1 N1 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H141 1 C14 CONECT H19N 1 N19 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H37N 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET LS2 42 HETNAM LS2 N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4- HETNAM 2 LS2 E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE FORMUL LS2 C17 H15 N5 O3 S2 RESIDUE LS3 43 CONECT O5 1 C6 CONECT C6 3 O5 N7 C19 CONECT N7 3 C6 C8 H7N CONECT C8 3 N7 C9 C18 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 O13 C16 CONECT O13 2 C12 C14 CONECT C14 3 O13 N15 H141 CONECT N15 2 C14 C16 CONECT C16 3 C12 N15 H161 CONECT C17 3 C11 C18 H171 CONECT C18 3 C8 C17 C19 CONECT C19 3 C6 C18 C20 CONECT C20 3 C19 N21 H201 CONECT N21 3 C20 C22 H21N CONECT C22 3 N21 C23 C32 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C30 CONECT C25 4 C24 S26 H251 H252 CONECT S26 4 C25 O27 O28 C29 CONECT O27 1 S26 CONECT O28 1 S26 CONECT C29 4 S26 C30 H291 H292 CONECT C30 3 C24 C29 C31 CONECT C31 3 C30 C32 H311 CONECT C32 3 C22 C31 H321 CONECT H7N 1 N7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H201 1 C20 CONECT H21N 1 N21 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 END HET LS3 43 HETNAM LS3 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]ME HETNAM 2 LS3 THYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE FORMUL LS3 C20 H15 N3 O4 S1 RESIDUE LS4 41 CONECT O5 1 C6 CONECT C6 3 O5 N7 C14 CONECT N7 3 C6 C8 H71 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 C14 CONECT C14 3 C6 C13 C15 CONECT C15 3 C14 N16 H151 CONECT N16 3 C15 C17 H16N CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 S23 CONECT C21 3 C20 C22 H211 CONECT C22 3 C17 C21 H221 CONECT S23 4 C20 O24 O25 N26 CONECT O24 1 S23 CONECT O25 1 S23 CONECT N26 3 S23 C27 H26N CONECT C27 3 N26 S28 N31 CONECT S28 2 C27 C29 CONECT C29 3 S28 C30 H291 CONECT C30 3 C29 N31 H301 CONECT N31 2 C27 C30 CONECT H71 1 N7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H151 1 C15 CONECT H16N 1 N16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H26N 1 N26 CONECT H291 1 C29 CONECT H301 1 C30 END HET LS4 41 HETNAM LS4 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO} HETNAM 2 LS4 -N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE FORMUL LS4 C18 H14 N4 O3 S2 RESIDUE LS5 40 CONECT N1 3 C2 C8 H1N CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 C12 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT C12 3 C3 N17 H121 CONECT N17 3 C12 C20 H17N CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 S30 CONECT C24 3 C23 C25 H241 CONECT C25 3 C20 C24 H251 CONECT S30 4 C23 O31 O32 N33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT N33 3 S30 C35 H33N CONECT C35 3 N33 N36 N37 CONECT N36 2 C35 H36N CONECT N37 3 C35 H371 H372 CONECT H1N 1 N1 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H121 1 C12 CONECT H17N 1 N17 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H33N 1 N33 CONECT H36N 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 END HET LS5 40 HETNAM LS5 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYL HETNAM 2 LS5 ENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE FORMUL LS5 C16 H15 N5 O3 S1 RESIDUE LSA 17 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S10 C1 CONECT C7 3 N9 O8 C1 CONECT C3 3 C4 C2 H3 CONECT S10 4 C6 N9 O12 O11 CONECT N9 3 C7 S10 HN9 CONECT O8 1 C7 CONECT C1 3 C6 C7 C2 CONECT C2 3 C3 C1 H2 CONECT O12 1 S10 CONECT O11 1 S10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT H2 1 C2 END HET LSA 17 HETSYN LSA SACCHARIN HETNAM LSA 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE FORMUL LSA C7 H5 N1 O3 S1 RESIDUE LSO 54 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT NZ 2 CE C4 CONECT C4 3 NZ C3 C5 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 H2 CONECT O1 1 C1 CONECT C5 4 C4 S6 H5C1 H5C2 CONECT S6 4 C5 O6 O5 C7 CONECT O6 1 S6 CONECT O5 1 S6 CONECT C7 4 S6 C8 H7C1 H7C2 CONECT C8 3 C7 O7 C9 CONECT O7 1 C8 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O3 O4 CONECT O3 1 C11 CONECT O4 2 C11 H4 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H4 1 O4 CONECT HXT 1 OXT END HET LSO 54 HETSYN LSO 2-AMINO-6-[3-CARBOXY-2-OXO-BUTANE-1-SULFONYLMETHYL-PROP HETSYN 2 LSO XLIDENEAMINO]-HEXANOIC ACID HETNAM LSO (Z)-N~6~-(3-CARBOXY-1-{[(4-CARBOXY-2-OXOBUTYL)SULFONYL] HETNAM 2 LSO METHYL}PROPYLIDENE)-L-LYSINE FORMUL LSO C16 H26 N2 O9 S1 RESIDUE LSP 33 CONECT N 4 C12 HN1 HN2 HN3 CONECT C12 4 N C11 H121 H122 CONECT C11 4 C12 O13 H111 H112 CONECT P 4 O12 O14 O11 O13 CONECT O12 1 P CONECT O14 2 P H14 CONECT O11 2 P C1 CONECT O13 2 C11 P CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 O21 C3 H2 CONECT O21 2 C2 H21 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT C31 3 O31 O32 C32 CONECT O32 1 C31 CONECT C32 4 C31 H321 H322 H323 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 O14 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H21 1 O21 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET LSP 33 HETSYN LSP 1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE HETNAM LSP (7S)-4,7-DIHYDROXY-10-OXO-3,5,9-TRIOXA-4-PHOSPHAUNDECAN HETNAM 2 LSP -1-AMINIUM 4-OXIDE FORMUL LSP C7 H17 N1 O7 P1 1+ RESIDUE LTA 37 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT C 4 CA O C2 HC CONECT O 2 C HO CONECT C2 4 C C1 H21 H22 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C9 CONECT C9 4 O2 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HC 1 C CONECT HO 1 O CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET LTA 37 HETSYN LTA STATINE ANALOGUE HETNAM LTA 4,8-DIAMINO-3-HYDROXY-OCTANOIC ACID ETHYL ESTER FORMUL LTA C10 H22 N2 O3 RESIDUE LTL 26 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 4 C1 C6 O21 C22 CONECT C6 4 C2 C7 HC61 HC62 CONECT C7 4 C6 C10 HC71 HC72 CONECT C10 3 C7 C13 O20 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O20 1 C10 CONECT O21 2 C2 H21 CONECT C22 4 C2 H221 H222 H223 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H21 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET LTL 26 HETNAM LTL 6-HYDROXY-6-METHYL-HEPTAN-3-ONE FORMUL LTL C8 H16 O2 RESIDUE LTN 28 CONECT NH3 3 CA HH31 HH32 CONECT CA 4 NH3 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C 3 CA O N CONECT O 1 C CONECT N 3 C HN1 HN2 CONECT HH31 1 NH3 CONECT HH32 1 NH3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE3 1 CE3 CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HN1 1 N CONECT HN2 1 N END HET LTN 28 HETNAM LTN L-TRYPTOPHANAMIDE FORMUL LTN C11 H13 N3 O1 RESIDUE LTR 27 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET LTR 27 HETNAM LTR L-TRYPTOPHAN FORMUL LTR C11 H12 N2 O2 RESIDUE LTT 26 CONECT O1 1 C1 CONECT C1 3 O1 N2 N1 CONECT N2 2 C1 C3 CONECT C3 3 N2 N3 C5 CONECT N3 3 C3 HN31 HN32 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 N1 H7 CONECT N1 3 C1 C7 C4 CONECT C4 4 N1 O3 C6 H4 CONECT O3 2 C4 C2 CONECT C2 4 O3 C8 O2 H2 CONECT C8 4 C2 O4 H81 H82 CONECT O4 2 C8 HO4 CONECT O2 2 C2 C6 CONECT C6 4 C4 O2 H61 H62 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 END HET LTT 26 HETSYN LTT (-)-L-2',3'-DIDEOXY-3'-OXACYTIDINE; TROXACITABINE; TROX HETSYN 2 LTT ATYL HETNAM LTT 4-AMINO-1-[(2S,4S)-2-(HYDROXYMETHYL)-1,3-DIOXOLAN-4-YL] HETNAM 2 LTT PYRIMIDIN-2(1H)-ONE FORMUL LTT C8 H11 N3 O4 RESIDUE LU 1 END HET LU 1 HETSYN LU LU HETNAM LU LUTETIUM (III) ION FORMUL LU Lu1 3+ RESIDUE LUM 28 CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 O2 N3 CONECT C10 3 N1 C4A N10 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C10 C4 N5 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 HC6 CONECT C9A 3 C5A C9 N10 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C9A C8 HC9 CONECT N10 2 C10 C9A CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HC6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT HC9 1 C9 END HET LUM 28 HETSYN LUM 7,8-DIMETHYLALLOXAZINE; 6,7-DIMETHYLALLOXAZINE HETNAM LUM LUMICHROME FORMUL LUM C12 H10 N4 O2 RESIDUE LUT 98 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HO3 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C38 CONECT C26 4 C21 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C39 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C40 CONECT C34 3 C33 C35 H34 CONECT C35 3 C15 C34 H35 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O23 2 C23 H1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H1 1 O23 END HET LUT 98 HETSYN LUT (3R,3'R)-BETA,BETA-CAROTENE-3,3'-DIOL, LUTEIN HETNAM LUT (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTEN HETNAM 2 LUT E-3,3'-DIOL FORMUL LUT C40 H56 O2 RESIDUE LUX 114 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 C19 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C20 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C35 H151 H152 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H18 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HA CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 C38 CONECT C26 4 C21 C25 C27 H26 CONECT C27 4 C26 C28 H27 H271 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C39 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C40 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C15 C34 H351 H352 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O23 2 C23 HB CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HA 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HB 1 O23 END HET LUX 114 HETNAM LUX (3R,3'R,6'S,9R,9'R,13R,13'S)-4',5'-DIDEHYDRO-5',6',7',8 HETNAM 2 LUX ',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-OCTADE HETNAM 3 LUX CAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL FORMUL LUX C40 H72 O2 RESIDUE LVA 68 CONECT O1 2 C10 HO1 CONECT O2 2 C13 HO2 CONECT O3 1 C10 CONECT O8 2 C7 HO8 CONECT O4 2 C15 C24 CONECT C5 3 C6 C8 H5 CONECT C6 3 C5 C9 C14 CONECT C7 4 O8 C16 C17 H7 CONECT C8 3 C5 C11 H8 CONECT C9 4 C6 C12 C15 H9 CONECT C10 3 O1 O3 C21 CONECT C11 4 C8 C12 C20 H11 CONECT C12 4 C9 C11 C18 H12 CONECT C13 4 O2 C17 C21 H13 CONECT C14 3 C6 C22 H14 CONECT C15 4 O4 C9 C19 H15 CONECT C16 4 C7 C18 H161 H162 CONECT C17 4 C7 C13 H171 H172 CONECT C18 4 C12 C16 H181 H182 CONECT C19 4 C15 C22 H191 H192 CONECT C20 4 C11 H201 H202 H203 CONECT C21 4 C10 C13 H211 H212 CONECT C22 4 C14 C19 C23 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 O4 C25 O26 CONECT C25 4 C24 C27 C28 H25 CONECT O26 1 C24 CONECT C27 4 C25 C29 H271 H272 CONECT C28 4 C25 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO8 1 O8 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET LVA 68 HETNAM LVA (3R,5R)-7-((1R,2R,6S,8R,8AS)-2,6-DIMETHYL-8-{[(2R)-2-ME HETNAM 2 LVA THYLBUTANOYL]OXY}-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL HETNAM 3 LVA )-3,5-DIHYDROXYHEPTANOIC ACID FORMUL LVA C24 H38 O6 RESIDUE LVG 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA CG1 HB CONECT OXT 2 C HXT CONECT CG1 3 CB HG11 HG12 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HG11 1 CG1 CONECT HG12 1 CG1 END HET LVG 14 HETSYN LVG (2S)-2-AMINO-3-BUTENOIC ACID, (2S)-2-AMINOBUT-3-ENOIC A HETSYN 2 LVG CID HETNAM LVG L-VINYLGLYCINE FORMUL LVG C4 H7 N1 O2 RESIDUE LVS 85 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CG1 4 CB1 CD1 CD2 HG1 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT C1 3 O1 CA1 N2 CONECT O1 1 C1 CONECT N1 3 CA1 C3 HN1 CONECT CA1 4 CB1 C1 N1 HA1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CS CB3 HA3 CONECT CS 3 CA3 C2' HCS CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD5 CD6 HG3 CONECT CD5 4 CG3 HD51 HD52 HD53 CONECT CD6 4 CG3 HD61 HD62 HD63 CONECT C1' 4 S H1'1 H1'2 H1'3 CONECT S 4 C1' O1' O2' C2' CONECT O1' 1 S CONECT O2' 1 S CONECT C2' 3 CS S H2' CONECT C3 3 N1 C4 O6 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 N4 CONECT C8 3 C7 C9 O5 CONECT C9 3 C8 C10 I CONECT C10 3 C5 C9 H10 CONECT N4 3 C7 O3 O4 CONECT O3 1 N4 CONECT O4 1 N4 CONECT O5 2 C8 HO5 CONECT O6 1 C3 CONECT I 1 C9 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HCS 1 CS CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG3 1 CG3 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD53 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HD63 1 CD6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H2' 1 C2' CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC6 1 C6 CONECT H10 1 C10 CONECT HO5 1 O5 END HET LVS 85 HETNAM LVS 4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL- HETNAM 2 LVS VINYLSULFONE FORMUL LVS C28 H43 I1 N4 O8 S1 RESIDUE LX1 26 CONECT O8 2 P HO8 CONECT P 4 O8 O6 O7 O5 CONECT O6 1 P CONECT O7 2 P HO7 CONECT O5 2 P C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 H11 H12 H13 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET LX1 26 HETNAM LX1 L-XYLULOSE 5-PHOSPHATE FORMUL LX1 C5 H13 O7 P1 RESIDUE LXC 20 CONECT C5 4 O5 C4 H5C1 H5C2 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HA CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HB CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HD CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT HB 1 O2 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 END HET LXC 20 HETSYN LXC L-XYLOSE (CYCLIC FORM) HETNAM LXC BETA-L-XYLOPYRANOSE FORMUL LXC C5 H10 O5 RESIDUE LXP 27 CONECT O8 2 P HO8 CONECT P 4 O8 O6 O7 O5 CONECT O6 1 P CONECT O7 2 P HO7 CONECT O5 2 P C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 END HET LXP 27 HETNAM LXP L-XYLITOL 5-PHOSPHATE FORMUL LXP C5 H13 O8 P1 RESIDUE LY1 24 CONECT C1 4 N1 C8A HC11 HC12 CONECT N1 3 C1 C2 HN11 CONECT C2 4 N1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C4A HC41 HC42 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 HC51 CONECT C6 3 C5 C7 HC61 CONECT C7 3 C6 C8 CL1 CONECT C8 3 C7 C8A CL2 CONECT C8A 3 C1 C4A C8 CONECT CL1 1 C7 CONECT CL2 1 C8 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HN11 1 N1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 END HET LY1 24 HETNAM LY1 8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE FORMUL LY1 C10 H11 Cl2 N1 RESIDUE LY2 40 CONECT N14 3 C15 C19 C11 CONECT C15 4 N14 C16 H151 H152 CONECT C19 4 N14 C18 H191 H192 CONECT C11 3 N14 O12 C10 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 C19 O17 H181 H182 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 HC6 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C9 3 C3 C10 O13 CONECT C5 3 C6 C4 C20 CONECT O12 2 C11 C4 CONECT C20 3 C5 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C24 C22 H23 CONECT C10 3 C11 C9 H10 CONECT O13 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H10 1 C10 END HET LY2 40 HETSYN LY2 2-(4-MORPHOLINYL)-8-PHENYL-4H-1-BENZOPYRAN-4-ONE HETNAM LY2 2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE FORMUL LY2 C19 H17 N1 O3 RESIDUE LY3 54 CONECT N1 3 C1 C4 HN1 CONECT C1 3 N1 N2 N4 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 N3 CONECT C3 3 C2 C4 C6 CONECT C4 3 N1 C3 O1 CONECT N3 3 C2 C5 HN3 CONECT C5 3 N3 C6 HC5 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C12 N5 O4 CONECT O1 1 C4 CONECT N4 3 C1 HN41 HN42 CONECT C16 4 C17 C18 N5 H16 CONECT C17 4 C16 C19 H171 H172 CONECT C18 3 C16 O2 O3 CONECT O2 1 C18 CONECT O3 2 C18 HO3 CONECT N5 3 C15 C16 HN5 CONECT O4 1 C15 CONECT C19 4 C17 C20 H191 H192 CONECT C20 3 C19 N6 N9 CONECT N6 2 C20 N7 CONECT N7 3 N6 N8 HN7 CONECT N8 2 N7 N9 CONECT N9 2 C20 N8 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT HN5 1 N5 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN7 1 N7 END HET LY3 54 HETSYN LY3 LY341770 HETNAM LY3 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR HETNAM 2 LY3 IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)- HETNAM 3 LY3 BUTYRIC ACID FORMUL LY3 C20 H21 N9 O4 RESIDUE LY4 63 CONECT CBD 4 CBB CBF HBD1 HBD2 CONECT CBB 4 CBD NAW HBB1 HBB2 CONECT NAW 3 CBB CAV CAX CONECT CAV 3 NAW CAM HAV CONECT CAX 3 NAW CAY CAN CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CAP HAZ CONECT CAP 3 CAZ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAX CAO CAM CONECT CAM 3 CAV CAN CAH CONECT CAH 3 CAM CAE CAG CONECT CAE 3 CAH OAF NAD CONECT OAF 1 CAE CONECT NAD 3 CAE CAC HAD CONECT CAC 3 NAD OAB CAG CONECT OAB 1 CAC CONECT CAG 3 CAH CAC CAL CONECT CAL 3 CAG CAU CAK CONECT CAU 3 CAL NAT HAU CONECT CAK 3 CAL CAJ CAS CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAQ HAI CONECT CAQ 3 CAI CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAK CAR NAT CONECT NAT 3 CAU CAS CBA CONECT CBA 4 NAT CBC HBA1 HBA2 CONECT CBC 4 CBA OBE HBC1 HBC2 CONECT OBE 2 CBC CBF CONECT CBF 4 CBD OBE CBG HBF CONECT CBG 4 CBF NBH HBG1 HBG2 CONECT NBH 3 CBG CBI CBJ CONECT CBI 4 NBH HBI1 HBI2 HBI3 CONECT CBJ 4 NBH HBJ1 HBJ2 HBJ3 CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAV 1 CAV CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAD 1 NAD CONECT HAU 1 CAU CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBF 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBI3 1 CBI CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBJ3 1 CBJ END HET LY4 63 HETSYN LY4 LY333531 HETNAM LY4 (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H, HETNAM 2 LY4 18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4, HETNAM 3 LY4 13]OXADIAZACYCLOHEXADECINE-18,20-DIONE FORMUL LY4 C28 H28 N4 O3 RESIDUE LYA 52 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 C20 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 4 C1 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 N11 H10 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 C13 N18 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 2 C14 C17 CONECT C17 3 N16 N18 N19 CONECT N18 3 C12 C17 H18 CONECT N19 3 C17 H191 H192 CONECT C20 3 C4 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 H22 CONECT C23 4 N22 C24 C29 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 H28 CONECT C29 3 C23 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 H31 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H31 1 O31 END HET LYA 52 HETSYN LYA LY231514 HETNAM LYA 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR HETNAM 2 LYA IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID FORMUL LYA C20 H21 N5 O6 RESIDUE LYB 100 CONECT N1 3 C1 C5 HN1 CONECT C1 3 N1 N2 N4 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N3 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 O1 CONECT N3 3 C3 C6 HN3 CONECT C6 3 N3 C7 HC6 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 N5 O5 CONECT O1 1 C5 CONECT N4 3 C1 HN41 HN42 CONECT C17 4 C18 C21 N5 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O2 N7 CONECT C21 3 C17 O3 O4 CONECT O2 1 C20 CONECT O3 1 C21 CONECT O4 2 C21 HO4 CONECT N5 3 C16 C17 HN5 CONECT O5 1 C16 CONECT C22 4 C23 C26 N6 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 O6 N8 CONECT C26 3 C22 O8 O9 CONECT O6 1 C25 CONECT N8 3 C25 C32 HN8 CONECT O8 2 C26 HO8 CONECT O9 1 C26 CONECT C27 4 C28 C31 N7 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 O10 N6 CONECT C31 3 C27 O11 O12 CONECT O10 1 C30 CONECT N6 3 C22 C30 HN6 CONECT O11 1 C31 CONECT O12 2 C31 HO2 CONECT N7 3 C20 C27 HN7 CONECT O7 1 C35 CONECT O13 2 C35 HO3 CONECT O14 2 C36 HO5 CONECT O15 1 C36 CONECT C32 4 N8 C33 C36 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 3 O7 O13 C34 CONECT C36 3 O14 O15 C32 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO4 1 O4 CONECT HN5 1 N5 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN8 1 N8 CONECT HO8 1 O8 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN6 1 N6 CONECT HO2 1 O12 CONECT HN7 1 N7 CONECT HO3 1 O13 CONECT HO5 1 O14 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET LYB 100 HETSYN LYB LY231514 TETRA GLU HETNAM LYB 2-{4-[4-(4-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[ HETNAM 2 LYB 2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-CARBOXY-BU HETNAM 3 LYB TYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO}-PENTANEDIOIC ACID FORMUL LYB C35 H42 N8 O15 RESIDUE LYC 96 CONECT C1 4 C2 H11A H12 H13 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H31 H32 H33 CONECT C4 3 C2 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C50 H21 CONECT C50 3 C21 C51 H50 CONECT C51 3 C50 C52 C53 CONECT C52 4 C51 H521 H522 H523 CONECT C53 3 C51 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 C58 CONECT C57 4 C56 H571 H572 H573 CONECT C58 3 C56 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 C62 C63 CONECT C62 4 C61 H621 H622 H623 CONECT C63 4 C61 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 C68 CONECT C67 4 C66 H671 H672 H673 CONECT C68 4 C66 H681 H682 H683 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H50 1 C50 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H65 1 C65 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 END HET LYC 96 HETNAM LYC LYCOPENE FORMUL LYC C40 H56 RESIDUE LYD 52 CONECT C5' 3 C4' C6' H5' CONECT C4' 3 C5' C3' C8 CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' C9 CONECT C6' 3 C5' C1' H6' CONECT C9 3 C1' O9 N CONECT O9 1 C9 CONECT N 3 C9 CA HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG1 CG2 HCB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C8 4 C4' C7 HC81 HC82 CONECT C7 4 C8 C5 HC71 HC72 CONECT C5 3 C7 C6 C4A CONECT C 3 CA OX1 OX2 CONECT OX1 1 C CONECT OX2 2 C HX2 CONECT C6 3 C5 N7 HC6 CONECT N7 3 C6 C7A HN7 CONECT C7A 3 N7 C4A N1 CONECT C4A 3 C5 C7A C4 CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 N2 CONECT N1 2 C7A C2 CONECT N2 3 C2 HN21 HN22 CONECT H5' 1 C5' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HN 1 N CONECT HCA 1 CA CONECT HCB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HX2 1 OX2 CONECT HC6 1 C6 CONECT HN7 1 N7 CONECT HN3 1 N3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET LYD 52 HETSYN LYD LY338529 HETNAM LYD 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR HETNAM 2 LYD IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID FORMUL LYD C20 H23 N5 O4 RESIDUE LYL 23 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 O6 CONECT C3 3 C1 C7 HC3 CONECT C4 4 C1 C13 HC41 HC42 CONECT C5 3 C2 C15 C8 CONECT C15 4 C5 H151 H152 H153 CONECT O6 2 C2 HO6 CONECT C7 3 C3 C8 HC7 CONECT C8 3 C5 C7 HC8 CONECT C13 3 C4 C14 H13 CONECT C14 3 C13 H141 H142 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO6 1 O6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET LYL 23 HETNAM LYL 2-ALLYL-6-METHYL-PHENOL FORMUL LYL C10 H12 O1 RESIDUE LYM 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET LYM 26 HETNAM LYM DEOXY-METHYL-LYSINE FORMUL LYM C7 H16 N2 O1 RESIDUE LYN 26 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C HNT1 HNT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HNT1 1 NT CONECT HNT2 1 NT END HET LYN 26 HETNAM LYN 2,6-DIAMINO-HEXANOIC ACID AMIDE FORMUL LYN C6 H16 N3 O1 1+ RESIDUE LYP 36 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT NZ 3 CE CM CCD CONECT CM 4 NZ HMC1 HMC2 HMC3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CCA 4 CCC HCA1 HCA2 HCA3 CONECT CCC 4 CCA CCD HCC1 HCC2 CONECT CCD 4 NZ CCC HCD1 HCD2 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HOT 1 OXT CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCA3 1 CCA CONECT HCC1 1 CCC CONECT HCC2 1 CCC END HET LYP 36 HETNAM LYP N~6~-METHYL-N~6~-PROPYL-L-LYSINE FORMUL LYP C10 H22 N2 O2 RESIDUE LYR 72 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE C1 HZ CONECT C1 4 NZ C2 H1 H11 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C80 H7 CONECT C80 3 C7 C8 C9 CONECT C8 4 C80 H81 H82 H83 CONECT C9 3 C80 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C11 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT H1 1 C1 CONECT H11 1 C1 CONECT HC2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET LYR 72 HETNAM LYR N~6~-[(2Z,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCL HETNAM 2 LYR OHEX-1-EN-1-YL)NONA-2,4,6,8-TETRAENYL]LYSINE FORMUL LYR C26 H42 N2 O2 RESIDUE LYS 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HXT 1 OXT END HET LYS 25 HETNAM LYS LYSINE FORMUL LYS C6 H15 N2 O2 1+ RESIDUE LYT 16 CONECT C1 4 N C2 H11 H12 CONECT N 3 C1 HN1 HN2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET LYT 16 HETNAM LYT BUTYLAMINE FORMUL LYT C4 H11 N1 RESIDUE LYW 21 CONECT C1 4 N C C2 H1 CONECT N 3 C1 HN1 HN2 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT H1 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H 1 C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET LYW 21 HETNAM LYW 1-AMINO-1-CARBONYL PENTANE FORMUL LYW C6 H13 N1 O1 RESIDUE LYX 114 CONECT O1 1 P2 CONECT P2 4 O1 O3 O38 O39 CONECT O3 2 P2 P4 CONECT P4 4 O3 O5 O36 O37 CONECT O5 2 P4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 C8 C9 C10 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C7 O11 C12 H10 CONECT O11 2 C10 H11 CONECT C12 3 C10 N13 O35 CONECT N13 3 C12 C14 H13 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 N17 O34 CONECT N17 3 C16 C18 H17 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 S20 H191 H192 CONECT S20 2 C19 C21 CONECT C21 4 S20 C22 C23 H211 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C21 NZ O33 CONECT NZ 3 C23 CE HZ CONECT CE 4 NZ CD HE3 HE2 CONECT CD 4 CE CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT O33 1 C23 CONECT O34 1 C16 CONECT O35 1 C12 CONECT O36 1 P4 CONECT O37 2 P4 H37 CONECT O38 2 P2 H38 CONECT O39 2 P2 C40 CONECT C40 4 O39 C41 H401 H402 CONECT C41 4 C40 C42 O61 H41 CONECT C42 4 C41 O43 C48 H42 CONECT O43 2 C42 P44 CONECT P44 4 O43 O45 O46 O47 CONECT O45 1 P44 CONECT O46 2 P44 H46 CONECT O47 2 P44 H47 CONECT C48 4 C42 O49 C50 H48 CONECT O49 2 C48 H49 CONECT C50 4 C48 N51 O61 H50 CONECT N51 3 C50 C52 C55 CONECT C52 3 N51 N53 H52 CONECT N53 2 C52 C54 CONECT C54 3 N53 C55 C59 CONECT C55 3 N51 C54 N56 CONECT N56 2 C55 C57 CONECT C57 3 N56 N58 H57 CONECT N58 2 C57 C59 CONECT C59 3 C54 N58 N60 CONECT N60 3 C59 H601 H602 CONECT O61 2 C41 C50 CONECT OXT 2 C HXT CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HZ 1 NZ CONECT HE3 1 CE CONECT HE2 1 CE CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT H37 1 O37 CONECT H38 1 O38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H46 1 O46 CONECT H47 1 O47 CONECT H48 1 C48 CONECT H49 1 O49 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H57 1 C57 CONECT H601 1 N60 CONECT H602 1 N60 CONECT HXT 1 OXT END HET LYX 114 HETNAM LYX N''-(2-COENZYME A)-PROPANOYL-LYSINE FORMUL LYX C30 H52 N9 O19 P3 S1 RESIDUE LYZ 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE OH HD CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT OH 2 CD HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HH 1 OH CONECT HXT 1 OXT END HET LYZ 25 HETNAM LYZ 5-HYDROXYLYSINE FORMUL LYZ C6 H14 N2 O3 RESIDUE M0E 215 CONECT ODF 2 CDG C31 CONECT CDG 4 ODF CDH CDK HDG CONECT CDH 3 CDG ODI ODJ CONECT ODI 1 CDH CONECT ODJ 2 CDH HODJ CONECT CDK 4 CDG OBF HDK1 HDK2 CONECT OBF 2 CDK PBI CONECT PBI 4 OBF OBB OAZ OBG CONECT OBB 2 PBI HOBB CONECT OAZ 1 PBI CONECT OBG 2 PBI CAX CONECT CAX 4 OBG OBE CAR HAX CONECT OBE 2 CAX CAQ CONECT CAQ 4 OBE CAW CAO HAQ CONECT CAW 3 CAQ OBD NAU CONECT OBD 1 CAW CONECT NAU 3 CAW HAU1 HAU2 CONECT CAO 4 CAQ OBA CAS CAP CONECT OBA 2 CAO HOBA CONECT CAS 4 CAO HAS1 HAS2 HAS3 CONECT CAP 4 CAO OBH CAR HAP CONECT OBH 2 CAP CAV CONECT CAV 3 OBH OBC NAT CONECT OBC 1 CAV CONECT NAT 3 CAV HAT1 HAT2 CONECT CAR 4 CAX CAP O1 HAR CONECT O1 2 CAR C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT N2 3 C2 CAG HN2 CONECT CAG 3 N2 CAH OAN CONECT CAH 4 CAG HAH1 HAH2 HAH3 CONECT OAN 1 CAG CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 CBJ CONECT CBJ 4 O6 OBS CBK HBJ CONECT OBS 2 CBJ CBN CONECT CBN 4 OBS CBO CBM HBN CONECT CBO 4 CBN OBT HBO1 HBO2 CONECT OBT 2 CBO HOBT CONECT CBM 4 CBN OBR CBL HBM CONECT OBR 2 CBM HOBR CONECT CBL 4 CBM OBQ CBK HBL CONECT OBQ 2 CBL HOBQ CONECT CBK 4 CBJ CBL OBP HBK CONECT OBP 2 CBK HOBP CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 CBU CONECT CBU 4 O4 CBV OCF HBU CONECT CBV 4 CBU CBW NCC HBV CONECT CBW 4 CBV OCD CBX HBW CONECT OCD 2 CBW HOCD CONECT NCC 3 CBV CCA HNCC CONECT CCA 3 NCC CCB OCG CONECT CCB 4 CCA HCB1 HCB2 HCB3 CONECT OCG 1 CCA CONECT OCF 2 CBU CBY CONECT CBY 4 OCF CBZ CBX HBY CONECT CBZ 4 CBY HBZ1 HBZ2 HBZ3 CONECT CBX 4 CBW CBY OCE HBX CONECT OCE 2 CBX CCH CONECT CCH 4 OCE OCP CCI HCH CONECT OCP 2 CCH CCL CONECT CCI 4 CCH OCN CCJ HCI CONECT OCN 2 CCI HOCN CONECT CCJ 4 CCI OCO CCK HCJ CONECT OCO 2 CCJ HOCO CONECT CCK 4 CCJ OCR CCL HCK CONECT OCR 2 CCK HOCR CONECT CCL 4 OCP CCK CCM HCL CONECT CCM 3 CCL OCQ NCS CONECT OCQ 1 CCM CONECT NCS 3 CCM CCT HNCS CONECT CCT 3 NCS CCU CCY CONECT CCU 3 CCT OCV CCW CONECT OCV 1 CCU CONECT CCW 3 CCU CCX HCW CONECT CCX 3 CCW CCY HCX CONECT CCY 3 CCT CCX OCZ CONECT OCZ 2 CCY HOCZ CONECT C31 4 ODF C32 H11 H21 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H41 H42 H43 CONECT C35 4 C33 C36 H51 H52 CONECT C36 4 C35 C7 H361 H362 CONECT C7 3 C36 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 C11 C12 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 H151 H152 CONECT C16 4 C14 C17 H161 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT HDG 1 CDG CONECT HODJ 1 ODJ CONECT HDK1 1 CDK CONECT HDK2 1 CDK CONECT HOBB 1 OBB CONECT HAX 1 CAX CONECT HAQ 1 CAQ CONECT HAU1 1 NAU CONECT HAU2 1 NAU CONECT HOBA 1 OBA CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAP 1 CAP CONECT HAT1 1 NAT CONECT HAT2 1 NAT CONECT HAR 1 CAR CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HN2 1 N2 CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HBJ 1 CBJ CONECT HBN 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HOBT 1 OBT CONECT HBM 1 CBM CONECT HOBR 1 OBR CONECT HBL 1 CBL CONECT HOBQ 1 OBQ CONECT HBK 1 CBK CONECT HOBP 1 OBP CONECT H4 1 C4 CONECT HBU 1 CBU CONECT HBV 1 CBV CONECT HBW 1 CBW CONECT HOCD 1 OCD CONECT HNCC 1 NCC CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCB3 1 CCB CONECT HBY 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBZ3 1 CBZ CONECT HBX 1 CBX CONECT HCH 1 CCH CONECT HCI 1 CCI CONECT HOCN 1 OCN CONECT HCJ 1 CCJ CONECT HOCO 1 OCO CONECT HCK 1 CCK CONECT HOCR 1 OCR CONECT HCL 1 CCL CONECT HNCS 1 NCS CONECT HCW 1 CCW CONECT HCX 1 CCX CONECT HOCZ 1 OCZ CONECT H11 1 C31 CONECT H32 1 C32 CONECT H41 1 C34 CONECT H42 1 C34 CONECT H43 1 C34 CONECT H51 1 C35 CONECT H52 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H21 1 C31 END HET M0E 215 HETSYN M0E MOENOMYCIN HETNAM M0E MOENOMYCIN FORMUL M0E C69 H106 N5 O34 P1 RESIDUE M0H 18 CONECT OXT 1 C CONECT O 2 C HO CONECT C 3 OXT O CA CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CD CONECT CD 4 SG OE HD1 HD2 CONECT OE 2 CD HE CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 OE END HET M0H 18 HETNAM M0H S-(HYDROXYMETHYL)-L-CYSTEINE FORMUL M0H C4 H9 N1 O3 S1 RESIDUE M0N 32 CONECT O 2 C9 HO CONECT C9 4 O C8 P1 P2 CONECT C8 4 C9 C2 H81 H82 CONECT C2 3 C8 C1 N2 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 C7 CONECT C7 3 N1 C6 N2 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 H3 CONECT N2 3 C2 C7 C3 CONECT P1 4 C9 O2 O3 O1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O1 2 P1 HO1 CONECT P2 4 C9 O5 O6 O4 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT O4 2 P2 HO4 CONECT HO 1 O CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO4 1 O4 END HET M0N 32 HETSYN M0N MINODRONATE; 1-HYDROXY-2-(5,6,7,8-TETRAHYDROIMIDAZO[1,2 HETSYN 2 M0N -A]PYRIDIN-3-YL)ETHANE-1,1-DIYLDIPHOSPONIC ACID; (1-HYD HETSYN 3 M0N ROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YL-ETHYLIDENE)-1,1-BISPH HETSYN 4 M0N OSPHONIC ACID HETNAM M0N (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL) HETNAM 2 M0N BIS(PHOSPHONIC ACID) FORMUL M0N C9 H12 N2 O7 P2 RESIDUE M13 48 CONECT O10 2 C12 HO10 CONECT C12 4 O10 C11 H121 H122 CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 C7 CONECT C7 4 O11 O7 C8 H7 CONECT O7 2 C7 CM CONECT CM 4 O7 HM1 HM2 HM3 CONECT C10 4 C11 O9 C9 H10 CONECT O9 2 C10 HO9 CONECT C9 4 C10 C8 O1 H9 CONECT C8 4 C7 C9 O8 H8 CONECT O8 2 C8 HO8 CONECT O1 2 C9 C1 CONECT C1 4 O1 O6 C2 H1 CONECT O6 2 C1 C5 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O6 C4 C6 H5 CONECT C6 4 C5 O5 H61 H62 CONECT O5 2 C6 HO5 CONECT HO10 1 O10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H7 1 C7 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H10 1 C10 CONECT HO9 1 O9 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO5 1 O5 END HET M13 48 HETSYN M13 MANNOPYRANOSYL-ALPHA1-3 METHYLLMANNOPYRANOSIDE HETNAM M13 METHYL 3-O-ALPHA-D-MANNOPYRANOSYL-BETA-D-ALTROPYRANOSID HETNAM 2 M13 E FORMUL M13 C13 H24 O11 RESIDUE M1A 19 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 CN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CN1 4 N1 H11 H12 H13 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H11 1 CN1 CONECT H12 1 CN1 CONECT H13 1 CN1 END HET M1A 19 HETNAM M1A 6-AMINO-1-METHYLPURINE FORMUL M1A C6 H8 N5 1+ RESIDUE M1C 36 CONECT C13 4 C12 C11 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C13 C12 N10 H11 CONECT N3 3 C2 HN31 HN32 CONECT C2 4 N3 C1 C4 H2 CONECT C1 4 C2 C9 O8 O14 CONECT C9 4 C1 N10 H91 H92 CONECT N10 3 C11 C9 H10 CONECT O8 2 C1 HO8 CONECT O14 2 C1 H14 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT HO8 1 O8 CONECT H14 1 O14 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET M1C 36 HETNAM M1C (3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL FORMUL M1C C10 H22 N2 O2 RESIDUE M1G 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C6A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 3 N2 C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 N1 C7A H8A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A END HET M1G 40 HETNAM M1G 3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-1 HETNAM 2 M1G 0-ONE-5'-MONOPHOSPHATE FORMUL M1G C13 H14 N5 O7 P1 RESIDUE M1L 66 CONECT C1 4 C6 C8 H11 H12 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C2 C6 C16 CONECT C8 4 C1 N1 H81 H82 CONECT N1 3 C8 C10 C13 CONECT C10 4 C5 N1 H101 H102 CONECT N2 3 C4 C11 HN2 CONECT C11 3 N2 O1 C12 CONECT O1 1 C11 CONECT C12 3 C3 C11 N3 CONECT N3 2 C12 O4 CONECT C13 4 N1 H131 H132 H133 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 S1 CONECT S1 4 C19 N4 O2 O3 CONECT N4 3 S1 C20 C21 CONECT O2 2 S1 HO2 CONECT O3 2 S1 HO3 CONECT C20 4 N4 H201 H202 H203 CONECT C21 4 N4 H211 H212 H213 CONECT O4 2 N3 C22 CONECT C22 4 O4 C23 C25 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 O5 H241 H242 CONECT O5 2 C24 HO5 CONECT C25 3 C22 O6 O7 CONECT O6 2 C25 HO6 CONECT O7 1 C25 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET M1L 66 HETSYN M1L SPD 502, NS 1209 HETNAM M1L 2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~-SU HETNAM 2 M1L LFANYL]PHENYL}-8-METHYL-2-OXO-6,7,8,9-TETRAHYDRO-1H-PYR HETNAM 3 M1L ROLO[3,2-H]ISOQUINOLIN-3(2H)-YLIDENE]AMINO}OXY)-4-HYDRO HETNAM 4 M1L XYBUTANOIC ACID FORMUL M1L C24 H30 N4 O7 S1 RESIDUE M1N 64 CONECT O3 1 C2 CONECT C2 3 O3 N1 C4 CONECT N1 3 C2 C15 HN1 CONECT C15 4 N1 B C22 H15 CONECT B 3 C15 O17 O16 CONECT O17 2 B H17 CONECT O16 2 B H16 CONECT C22 4 C15 C23 H221 H222 CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT C4 4 C2 N6 C5 H4 CONECT N6 3 C4 C7 HN6 CONECT C7 3 N6 N9 O8 CONECT N9 3 C7 C14 C10 CONECT C14 4 N9 C13 H141 H142 CONECT C13 4 C14 O12 H131 H132 CONECT O12 2 C13 C11 CONECT C11 4 O12 C10 H111 H112 CONECT C10 4 N9 C11 H101 H102 CONECT O8 1 C7 CONECT C5 4 C4 C31 H51 H52 CONECT C31 3 C5 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C40 C32 CONECT C40 3 C33 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C39 C37 H38 CONECT C37 3 C38 C32 H37 CONECT C32 3 C31 C33 C37 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H17 1 O17 CONECT H16 1 O16 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 END HET M1N 64 HETSYN M1N N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEU HETSYN 2 M1N CINE BORONIC ACID HETNAM M1N (1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHT HETNAM 2 M1N HYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID FORMUL M1N C23 H32 B1 N3 O5 RESIDUE M1P 29 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 P CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET M1P 29 HETNAM M1P ALPHA-D-MANNOSE 1-PHOSPHATE FORMUL M1P C6 H13 O9 P1 RESIDUE M1S 45 CONECT C1 3 C2 O2 O1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O2 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT O1 2 C1 C18 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H3 1 O3 CONECT HA 1 O4 END HET M1S 45 HETNAM M1S (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO- HETNAM 2 M1S 2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE FORMUL M1S C18 H21 Cl1 O5 RESIDUE M25 30 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C1 O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 N2 H81 H82 CONECT N2 3 C8 C9 HN2 CONECT C9 3 N2 C10 O3 CONECT C10 4 C9 H101 H102 H103 CONECT O3 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET M25 30 HETNAM M25 N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE FORMUL M25 C10 H14 N2 O3 S1 RESIDUE M28 26 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C1 O1 O2 N3 CONECT O1 1 S CONECT O2 1 S CONECT N3 3 S HN31 HN32 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O4 O5 CONECT O4 1 C9 CONECT O5 2 C9 HO5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO5 1 O5 END HET M28 26 HETSYN M28 P-CARBOXYETHYLBENZENESULFONAMIDE HETNAM M28 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID FORMUL M28 C9 H11 N1 O4 S1 RESIDUE M29 32 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C1 O1 O2 N CONECT O1 1 S CONECT O2 1 S CONECT N 3 S HN1 HN2 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O3 O4 CONECT O3 2 C9 C10 CONECT O4 1 C9 CONECT C10 4 O3 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET M29 32 HETSYN M29 4-PROPYL BENZENESULFONAMIDE ETHYL ESTER HETNAM M29 ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE FORMUL M29 C11 H15 N1 O4 S1 RESIDUE M2C 31 CONECT OA 2 C7 HOA CONECT C7 4 OA O8 C9 C1 CONECT O8 2 C7 HO8 CONECT C9 4 C7 C11 N10 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 S13 H121 H122 CONECT S13 2 C12 C14 CONECT C14 4 S13 H141 H142 H143 CONECT N10 3 C9 H101 H102 CONECT C1 3 C7 C2 N6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C1 C5 CONECT HOA 1 OA CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET M2C 31 HETNAM M2C (2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-1, HETNAM 2 M2C 1-DIOL FORMUL M2C C10 H16 N2 O2 S1 RESIDUE M2G 44 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM1 CM2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM1 4 N2 HM11 HM12 HM13 CONECT CM2 4 N2 HM21 HM22 HM23 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET M2G 44 HETNAM M2G N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL M2G C12 H18 N5 O8 P1 RESIDUE M2M 23 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 C4 O3 H51 H52 CONECT O3 2 C5 C6 CONECT C6 4 O3 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET M2M 23 HETNAM M2M 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE FORMUL M2M C6 H14 O3 RESIDUE M2P 36 CONECT C1 4 C2 O1 H11A H12 CONECT C5 4 C6 C4 O5 H5 CONECT C6 4 C5 O6 H61 H62A CONECT C4 4 C5 C3 O4 H4 CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 C1 C3 O2 H2 CONECT O12 1 P1 CONECT P1 4 O12 O13 O11 O1 CONECT O13 2 P1 H13 CONECT O11 2 P1 H11 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 P6 CONECT P6 4 O6 O62 O63 O61 CONECT O62 2 P6 H62 CONECT O63 2 P6 H63 CONECT O61 1 P6 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H13 1 O13 CONECT H11 1 O11 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H62 1 O62 CONECT H63 1 O63 END HET M2P 36 HETSYN M2P 1,6-DI-O-PHOSPHONO-D-MANNITOL HETNAM M2P D-MANNITOL-1,6-DIPHOSPHATE FORMUL M2P C6 H16 O12 P2 RESIDUE M38 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 N10 C13 CONECT C9 3 C5 N10 O21 CONECT N10 3 C8 C9 C22 CONECT C11 3 C7 C12 O18 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 C17 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT O18 1 C11 CONECT O19 2 C24 HO1 CONECT O20 1 C24 CONECT O21 1 C9 CONECT C22 4 N10 C23 H221 H222 CONECT C23 4 C22 C25 H231 H232 CONECT C24 3 O19 O20 C25 CONECT C25 4 C23 C24 H251 H252 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO1 1 O19 END HET M38 40 HETNAM M38 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUT HETNAM 2 M38 ANOATE FORMUL M38 C20 H15 N1 O4 RESIDUE M3C 28 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C10 C3 H2 CONECT C10 4 C2 C11 H101 H102 CONECT C11 4 C10 S12 H111 H112 CONECT S12 2 C11 C13 CONECT C13 4 S12 H131 H132 H133 CONECT C3 4 C2 O4 O15 C5 CONECT O4 2 C3 HO4 CONECT O15 2 C3 H15 CONECT C5 3 C3 N6 S9 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 S9 H8 CONECT S9 2 C5 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO4 1 O4 CONECT H15 1 O15 CONECT H7 1 C7 CONECT H8 1 C8 END HET M3C 28 HETNAM M3C (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUT HETNAM 2 M3C ANE-1,1-DIOL FORMUL M3C C8 H14 N2 O2 S2 RESIDUE M3L 34 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE CM1 CM2 CM3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CM1 4 NZ HM11 HM12 HM13 CONECT CM2 4 NZ HM21 HM22 HM23 CONECT CM3 4 NZ HM31 HM32 HM33 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET M3L 34 HETNAM M3L N-TRIMETHYLLYSINE FORMUL M3L C9 H21 N2 O2 1+ RESIDUE M54 53 CONECT C 3 C1 C3 C13 CONECT C1 3 C C2 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C9 H7 CONECT C8 3 C4 C9 C12 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 C22 CONECT C11 3 C10 N H11 CONECT N 3 C11 C12 HN CONECT C12 3 C8 N O CONECT O 1 C12 CONECT C13 3 C C14 C17 CONECT C14 3 C13 N15 H14 CONECT N15 3 C14 N16 HN15 CONECT N16 2 N15 C17 CONECT C17 3 C13 N16 H17 CONECT C18 4 C6 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 H211 H212 CONECT C22 3 C10 C23 C27 CONECT C23 3 C22 C26 H23 CONECT C24 3 C25 C26 H24 CONECT C25 3 C24 C27 O28 CONECT C26 3 C23 C24 H26 CONECT C27 3 C22 C25 H27 CONECT O28 2 C25 HO28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HN 1 N CONECT H14 1 C14 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO28 1 O28 END HET M54 53 HETNAM M54 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-y HETNAM 2 M54 l)benzo[h]isoquinolin-1(2H)-one FORMUL M54 C25 H22 N4 O2 RESIDUE M5M 41 CONECT P 4 OP1 OP2 O5' OP3 CONECT N2' 3 C6' C2' HN'2 CONECT C6' 3 N2' C7' O8' CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT O8' 1 C6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 N2' C1' C3' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HN'2 1 N2' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET M5M 41 HETNAM M5M 2'-(N-ACETAMIDE)-CYTIDINE-5'-MONOPHOSPHATE FORMUL M5M C11 H17 N4 O8 P1 RESIDUE M6P 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET M6P 29 HETNAM M6P ALPHA-D-MANNOSE-6-PHOSPHATE FORMUL M6P C6 H13 O9 P1 RESIDUE M6R 32 CONECT O61 2 P6 HO61 CONECT P6 4 O61 O62 O63 O6 CONECT O62 1 P6 CONECT O63 2 P6 HO63 CONECT O6 2 P6 C6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 N2 C1 H2 CONECT N2 3 C2 HN21 HN22 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT HO61 1 O61 CONECT HO63 1 O63 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 END HET M6R 32 HETNAM M6R 5-AMINO-5-DEOXY-1-O-PHOSPHONO-D-MANNITOL FORMUL M6R C6 H16 N1 O8 P1 RESIDUE M6T 47 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' CM6 CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT CM6 4 C6' HM61 HM62 HM63 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 1 PB CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HOA2 1 O2A CONECT HOB2 1 O2B END HET M6T 47 HETNAM M6T 6'-METHYL-THIAMIN DIPHOSPHATE FORMUL M6T C13 H20 N4 O7 P2 S1 RESIDUE M77 37 CONECT O1 1 S1 CONECT S1 4 O1 O2 N4 C5 CONECT O2 1 S1 CONECT N4 3 S1 C22 C15 CONECT C22 4 N4 C21 H221 H222 CONECT C21 4 C22 N17 H211 H212 CONECT N17 3 C21 C16 H17 CONECT C16 4 N17 C20 H161 H162 CONECT C20 4 C16 C15 H201 H202 CONECT C15 4 N4 C20 H151 H152 CONECT C5 3 S1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C14 3 C9 N13 H14 CONECT N13 2 C14 C12 CONECT C12 3 C11 N13 H12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 END HET M77 37 HETSYN M77 (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE HETNAM M77 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE FORMUL M77 C14 H17 N3 O2 S1 RESIDUE M7G 48 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 4 N9 N7 H81 H82 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HM71 HM72 HM73 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H81 1 C8 CONECT H82 1 C8 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET M7G 48 HETNAM M7G 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE FORMUL M7G C11 H19 N5 O11 P2 RESIDUE M7P 33 CONECT O10 2 P H10 CONECT P 4 O10 O8 O9 O7 CONECT O8 1 P CONECT O9 2 P HO9 CONECT O7 2 P C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H10 1 O10 CONECT HO9 1 O9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET M7P 33 HETNAM M7P D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE FORMUL M7P C7 H15 O10 P1 RESIDUE M8C 26 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT O4 2 C4 HO4 CONECT C5 4 C6 O5 C4 H5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 CH3 CONECT CH3 4 O6B HH31 HH32 HH33 CONECT O5 2 C1 C5 CONECT C4 4 C3 O4 C5 H4 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HO1 1 O1 END HET M8C 26 HETSYN M8C ALPHA-D-GALACTOPYRANURONIC METHYL ESTER; (2S,3R,4S,5R,6 HETSYN 2 M8C S)-METHYL 3,4,5,6-TETRAHYDROXY-TETRAHYDRO-2H-PYRAN-2-CA HETSYN 3 M8C RBOXYLATE HETNAM M8C METHYL ALPHA-D-GALACTOPYRANURONATE FORMUL M8C C7 H12 O7 RESIDUE M98 56 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C1 4 F1 F2 O1 H1 CONECT O1 2 C1 C2 CONECT C12 4 C13 C8 H121 H122 CONECT C13 4 C12 C8 H131 H132 CONECT C8 4 C12 C13 O2 H8 CONECT O2 2 C8 C3 CONECT C2 3 O1 C3 C7 CONECT C3 3 O2 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C9 4 C5 C10 C18 H9 CONECT C10 3 C9 N1 S1 CONECT C11 3 N1 C14 H11 CONECT N1 2 C10 C11 CONECT S1 2 C10 C14 CONECT C14 3 C11 S1 C15 CONECT C15 4 C14 O3 C16 C17 CONECT O3 2 C15 HO3 CONECT C16 4 C15 F5 F6 F7 CONECT F5 1 C16 CONECT F6 1 C16 CONECT F7 1 C16 CONECT C17 4 C15 F8 F9 F10 CONECT F8 1 C17 CONECT F9 1 C17 CONECT F10 1 C17 CONECT C18 4 C9 C19 H181 H182 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C23 H21 CONECT C22 3 C19 N2 H22 CONECT C23 3 C21 N2 H23 CONECT O4 1 N2 CONECT N2 3 C22 C23 O4 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET M98 56 HETSYN M98 2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHE HETSYN 2 M98 NYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1, HETSYN 3 M98 1,1,3,3,3-HEXAFLUOROPROPAN-2-OL HETNAM M98 (S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-( HETNAM 2 M98 5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL- HETNAM 3 M98 2-YL)ETHYL)PYRIDINE 1-OXIDE FORMUL M98 C23 H18 F8 N2 O4 S1 RESIDUE M99 56 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C1 4 F1 F2 O1 H11 CONECT O1 2 C1 C2 CONECT C12 4 C13 C8 H121 H122 CONECT C13 4 C12 C8 H131 H132 CONECT C8 4 C12 C13 O2 H88 CONECT O2 2 C8 C3 CONECT C2 3 O1 C3 C7 CONECT C3 3 O2 C2 C4 CONECT C4 3 C3 C5 H44 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H66 CONECT C7 3 C2 C6 H77 CONECT C9 4 C5 C10 C18 H99 CONECT C10 3 C9 N1 S1 CONECT C11 3 N1 C14 H111 CONECT N1 2 C10 C11 CONECT S1 2 C10 C14 CONECT C14 3 C11 S1 C15 CONECT C15 4 C14 O3 C16 C17 CONECT O3 2 C15 HO1 CONECT C16 4 C15 F5 F6 F7 CONECT F5 1 C16 CONECT F6 1 C16 CONECT F7 1 C16 CONECT C17 4 C15 F8 F9 F10 CONECT F8 1 C17 CONECT F9 1 C17 CONECT F10 1 C17 CONECT C18 4 C9 C19 H181 H182 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H220 CONECT C21 3 C20 C23 H221 CONECT C22 3 C19 N2 H222 CONECT C23 3 C21 N2 H223 CONECT O4 1 N2 CONECT N2 3 C22 C23 O4 CONECT H11 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H88 1 C8 CONECT H44 1 C4 CONECT H66 1 C6 CONECT H77 1 C7 CONECT H99 1 C9 CONECT H111 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H220 1 C20 CONECT H221 1 C21 CONECT H222 1 C22 CONECT H223 1 C23 CONECT HO1 1 O3 END HET M99 56 HETSYN M99 2-{2-[(1R)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHE HETSYN 2 M99 NYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1, HETSYN 3 M99 1,1,3,3,3-HEXAFLUOROPROPAN-2-OL HETNAM M99 (R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-( HETNAM 2 M99 5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL- HETNAM 3 M99 2-YL)ETHYL)PYRIDINE 1-OXIDE FORMUL M99 C23 H18 F8 N2 O4 S1 RESIDUE MA0 31 CONECT C13 3 C12 H131 H132 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 N10 H11 CONECT N10 3 C11 C9 C10 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O6 CONECT O6 2 C6 H6 CONECT C10 4 N10 H101 H102 H103 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 O6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MA0 31 HETNAM MA0 (1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]IND HETNAM 2 MA0 AN-1-AMINIUM FORMUL MA0 C13 H16 N1 O1 1+ RESIDUE MA1 24 CONECT C1 4 C2 S1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT S1 2 C1 HS1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT S4 2 C4 HS4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HS1 1 S1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HS4 1 S4 CONECT HO6 1 O6 END HET MA1 24 HETNAM MA1 1,4-DITHIO-ALPHA-D-MANNOSE FORMUL MA1 C6 H12 O4 S2 RESIDUE MA2 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 S4 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT S4 2 C4 C7 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 END HET MA2 27 HETNAM MA2 4-METHYLTHIO-ALPHA-D-MANNOSE FORMUL MA2 C7 H14 O5 S1 RESIDUE MA3 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT S4 2 C4 HS4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HS4 1 S4 CONECT HO6 1 O6 END HET MA3 27 HETNAM MA3 O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE FORMUL MA3 C7 H14 O5 S1 RESIDUE MA4 79 CONECT C1 4 C2 O5 O1 H11 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 C4 O3 H31 CONECT C4 4 C3 C5 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O1 2 C1 C40 CONECT O4 2 C4 HO4 CONECT C10 4 C20 O10 O50 H101 CONECT C20 4 C10 C30 O20 H201 CONECT C30 4 C20 C40 O30 H301 CONECT C40 4 O1 C30 C50 H401 CONECT C50 4 C40 C60 O50 H501 CONECT C60 4 C50 O60 H601 H602 CONECT O10 2 C10 C11 CONECT O20 2 C20 HO20 CONECT O30 2 C30 HO30 CONECT O50 2 C10 C50 CONECT O60 2 C60 HO60 CONECT C11 4 O10 C21 H111 H112 CONECT C21 4 C11 C31 H211 H212 CONECT C31 4 C21 C41 H311 H312 CONECT C41 4 C31 C51 H411 H412 CONECT C51 4 C41 C61 H511 H512 CONECT C61 4 C51 C12 H611 H612 CONECT C12 4 C61 C22 C62 H121 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 C42 H321 H322 CONECT C42 4 C32 C52 H421 H422 CONECT C52 4 C42 C62 H521 H522 CONECT C62 4 C12 C52 H621 H622 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H101 1 C10 CONECT H201 1 C20 CONECT H301 1 C30 CONECT H401 1 C40 CONECT H501 1 C50 CONECT H601 1 C60 CONECT H602 1 C60 CONECT HO20 1 O20 CONECT HO30 1 O30 CONECT HO60 1 O60 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H121 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 END HET MA4 79 HETNAM MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE FORMUL MA4 C24 H44 O11 RESIDUE MA5 67 CONECT C42 4 C32 C52 H421 H422 CONECT C32 4 C42 C22 H321 H322 CONECT C22 4 C32 C12 H221 H222 CONECT C12 4 C22 C62 H121 H122 CONECT C62 4 C12 C52 H621 H622 CONECT C52 4 C42 C62 C61 H52 CONECT C61 4 C52 C11 H611 H612 CONECT C11 4 C61 O10 H111 H112 CONECT O10 2 C11 C10 CONECT C10 4 O10 C20 O50 H10 CONECT C20 4 C10 O20 C30 H20 CONECT O20 2 C20 H3 CONECT C30 4 C20 O30 C40 H30 CONECT O30 2 C30 H2 CONECT O50 2 C10 C50 CONECT C50 4 O50 C60 C40 H50 CONECT C60 4 C50 O60 H601 H602 CONECT O60 2 C60 H60 CONECT C40 4 C30 C50 O1 H40 CONECT O1 2 C40 C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H7 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H6 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H4 CONECT O2 2 C2 HO2 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H52 1 C52 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H3 1 O20 CONECT H30 1 C30 CONECT H2 1 O30 CONECT H50 1 C50 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H60 1 O60 CONECT H40 1 C40 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C4 CONECT HO4 1 O4 CONECT H6 1 C3 CONECT HO3 1 O3 CONECT H4 1 C2 CONECT HO2 1 O2 END HET MA5 67 HETSYN MA5 CYCLOHEXYLETHYL-BETA-D-MALTOSIDE HETNAM MA5 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HY HETNAM 2 MA5 DROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETH HETNAM 3 MA5 YL)-2H-PYRAN-3,4,5-TRIOL FORMUL MA5 C20 H36 O11 RESIDUE MA6 43 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C4 C1' C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 C9 C10 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H2 1 C2 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET MA6 43 HETNAM MA6 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE FORMUL MA6 C12 H18 N5 O7 P1 RESIDUE MA7 40 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT N3 2 C2 C4 CONECT N1 3 C2 C6 CN CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT CN 4 N1 HN1 HN2 HN3 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HOP2 1 OP2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET MA7 40 HETNAM MA7 1N-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL MA7 C11 H17 N5 O6 P1 1+ RESIDUE MA8 57 CONECT O1 2 C1 C3 CONECT C1 4 O1 O4 C5 H1 CONECT C2 4 C3 O2 C6 H2 CONECT C3 4 O1 C2 C4 H3 CONECT O2 2 C2 HA CONECT O3 2 C6 HB CONECT O4 2 C1 C9 CONECT N1 3 C5 C13 HC CONECT C4 4 C3 O5 H4C1 H4C2 CONECT C5 4 C1 N1 C6 H5 CONECT C6 4 C2 O3 C5 H6 CONECT O5 2 C4 HD CONECT C7 4 C8 C10 O10 H7 CONECT C8 4 C7 O9 C11 H8 CONECT C9 4 O4 C10 C12 H9 CONECT C10 4 C7 C9 O8 H10 CONECT O6 2 C12 HH CONECT O7 2 C11 HI CONECT O8 2 C10 HG CONECT O9 2 C8 HF CONECT C11 4 C8 O7 C12 H11 CONECT C12 4 C9 O6 C11 H12 CONECT O10 2 C7 HE CONECT C13 3 N1 O11 C14 CONECT O11 1 C13 CONECT C14 4 C13 N2 C15 H14 CONECT N2 3 C14 H2N1 H2N2 CONECT C15 4 C14 S1 H151 H152 CONECT S1 2 C15 HS1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 N1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HD 1 O5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HH 1 O6 CONECT HI 1 O7 CONECT HG 1 O8 CONECT HF 1 O9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HE 1 O10 CONECT H14 1 C14 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HS1 1 S1 END HET MA8 57 HETNAM MA8 (2S,3R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-(L-CYS HETNAM 2 MA8 TEINYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSIDE FORMUL MA8 C15 H28 N2 O11 S1 RESIDUE MA9 53 CONECT C5 3 C6 C32 S CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C11 N31 C9 CONECT C15 4 C16 C14 H151 H152 CONECT C17 3 C24 C18 C16 CONECT C21 3 C23 F22 C19 CONECT C24 3 C17 F25 C23 CONECT C26 4 C28 C16 N27 H26 CONECT C28 4 C26 N H281 H282 CONECT F25 1 C24 CONECT C23 3 C21 C24 H23 CONECT F22 1 C21 CONECT C19 3 C21 F C18 CONECT F 1 C19 CONECT C18 3 C17 C19 H18 CONECT C16 4 C15 C17 C26 H16 CONECT C14 4 C15 N H141 H142 CONECT N27 3 C26 H271 H272 CONECT N 3 C28 C14 C12 CONECT C12 3 N C11 N29 CONECT C11 3 C10 C12 H11 CONECT N29 2 C12 C30 CONECT C30 3 N29 N31 H30 CONECT N31 2 C10 C30 CONECT C9 3 C8 C10 C32 CONECT C32 3 C5 C9 H32 CONECT S 4 C5 O O4 C CONECT O 1 S CONECT O4 1 S CONECT C 4 S H1 H2 H3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H11 1 C11 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C END HET MA9 53 HETNAM MA9 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}- HETNAM 2 MA9 4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE FORMUL MA9 C22 H21 F3 N4 O2 S1 RESIDUE MAA 16 CONECT N 3 CM CA H CONECT CM 4 N HM1 HM2 HM3 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET MAA 16 HETNAM MAA N-METHYLALANINE FORMUL MAA C4 H9 N1 O2 RESIDUE MAB 45 CONECT C1A 4 C2A O5A O1A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A2 H6A1 CONECT O2A 2 C2A H2O1 CONECT O3A 2 C3A H3O1 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B2 H6B1 CONECT O2B 2 C2B H2O2 CONECT O3B 2 C3B H3O2 CONECT O4B 2 C4B H4O1 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT O1A 2 C1A H1O1 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A2 1 C6A CONECT H6A1 1 C6A CONECT H2O1 1 O2A CONECT H3O1 1 O3A CONECT H6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B2 1 C6B CONECT H6B1 1 C6B CONECT H2O2 1 O2B CONECT H3O2 1 O3B CONECT H4O1 1 O4B CONECT H6B 1 O6B CONECT H1O1 1 O1A END HET MAB 45 HETNAM MAB MANNOBIOSE FORMUL MAB C12 H22 O11 RESIDUE MAC 8 CONECT HG 1 O1 CONECT C1 3 O1 O2 C2 CONECT O1 2 HG C1 CONECT O2 1 C1 CONECT C2 4 C1 H21 H22 H23 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET MAC 8 HETNAM MAC MERCURY ACETATE ION FORMUL MAC C2 H3 Hg1 O2 1+ RESIDUE MAD 40 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 2 P H1P CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 H6 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT OXT 2 P HXT CONECT H1P 1 OP1 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H2 1 C2 CONECT HXT 1 OXT END HET MAD 40 HETNAM MAD 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL MAD C11 H16 N5 O7 P1 RESIDUE MAE 12 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O3 O4 CONECT O3 1 C4 CONECT O4 2 C4 HO4 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 END HET MAE 12 HETNAM MAE MALEIC ACID FORMUL MAE C4 H4 O4 RESIDUE MAF 23 CONECT C1 4 C2 O5 O1L H1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O1L 2 C1 H1L CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1L 1 O1L END HET MAF 23 HETNAM MAF 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE FORMUL MAF C6 H11 F1 O5 RESIDUE MAG 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 CM CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT CM 4 O1 HM1 HM2 HM3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MAG 33 HETNAM MAG ALPHA-METHYL-N-ACETYL-D-GLUCOSAMINE FORMUL MAG C9 H17 N1 O6 RESIDUE MAH 21 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C6 O7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT C6 4 C3 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT O7 2 C3 HO7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO7 1 O7 END HET MAH 21 HETNAM MAH 3-HYDROXY-3-METHYL-GLUTARIC ACID FORMUL MAH C6 H10 O5 RESIDUE MAI 30 CONECT N 3 CA HN1A HN2 CONECT CA 4 N CF CB HA CONECT CF 4 CA CJ OH HF CONECT CJ 4 CF HJ1 HJ2 HJ3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT OH 2 CF HO CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HF 1 CF CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HJ3 1 CJ CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT HO 1 OH END HET MAI 30 HETNAM MAI DEOXO-METHYLARGININE FORMUL MAI C7 H18 N4 O1 RESIDUE MAK 10 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT HO2 1 O2 CONECT HO5 1 O5 END HET MAK 10 HETNAM MAK ALPHA-KETOMALONIC ACID FORMUL MAK C3 H2 O5 RESIDUE MAL 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET MAL 45 HETNAM MAL MALTOSE FORMUL MAL C12 H22 O11 RESIDUE MAM 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MAM 27 HETNAM MAM 1-O-METHYL-ALPHA-D-MANNOSE FORMUL MAM C7 H14 O6 RESIDUE MAN 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MAN 24 HETNAM MAN ALPHA-D-MANNOSE FORMUL MAN C6 H12 O6 RESIDUE MAO 45 CONECT N 3 OA HN1 HN2 CONECT OA 2 N CB CONECT CB 4 OA CG HB1 HB2 CONECT CG 4 CB ND HG1 HG2 CONECT ND 3 CG CE C5' CONECT CE 4 ND HE1 HE2 HE3 CONECT C5' 4 ND C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET MAO 45 HETNAM MAO 5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]ADENOSI HETNAM 2 MAO NE FORMUL MAO C13 H21 N7 O4 RESIDUE MAP 48 CONECT PG 4 O1G O2G O3G N3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B N3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT N3B 3 PG PB HNB1 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA MG CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT MG 1 O2A CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HNB1 1 N3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET MAP 48 HETNAM MAP MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE FORMUL MAP C10 H16 Mg1 N6 O12 P3 RESIDUE MAQ 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 H91 H92 H93 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 C8 H3 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 H21 H22 CONECT N1 2 C8 C7 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H3 1 N3 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 END HET MAQ 22 HETNAM MAQ 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE FORMUL MAQ C9 H9 N3 O1 RESIDUE MAR 86 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' CB1 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT CB1 4 O4' CB2 OB5 HB1 CONECT CB2 4 CB1 CB3 HB21 HB22 CONECT CB3 4 CB2 OB3 CB4 HB3 CONECT OB3 2 CB3 HOB3 CONECT CB4 4 CB3 OB4 CB5 HB4 CONECT OB4 2 CB4 HOB4 CONECT CB5 4 CB4 OB5 CB6 HB5 CONECT OB5 2 CB1 CB5 CONECT CB6 4 CB5 HB61 HB62 HB63 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HB1 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB3 1 CB3 CONECT HOB3 1 OB3 CONECT HB4 1 CB4 CONECT HOB4 1 OB4 CONECT HB5 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB63 1 CB6 END HET MAR 86 HETSYN MAR MAR70;DAUNOMYCIN DERIVATIVE HETNAM MAR 4'-EPI-4'-(2-DEOXYFUCOSE)DAUNOMYCIN FORMUL MAR C33 H39 N1 O13 RESIDUE MAS 13 CONECT S 4 O1 O2 N HS1 CONECT O1 1 S CONECT O2 1 S CONECT N 3 S C1 C2 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HS1 1 S END HET MAS 13 HETNAM MAS DIMETHYLSULFONIC AMIDE FORMUL MAS C2 H7 N1 O2 S1 RESIDUE MAT 32 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT C6 4 C7 C8 N4 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 O3 H91 H92 H93 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C9 CONECT N4 3 C4 C6 HN4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO1 1 O1 CONECT HN4 1 N4 END HET MAT 32 HETNAM MAT 2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-THRE HETNAM 2 MAT O-PENTOPYRANOSIDE FORMUL MAT C9 H19 N1 O3 RESIDUE MAU 120 CONECT C2 3 C3 N1 O2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 N1 HC6 CONECT C7 3 C3 C8 O7 CONECT C8 3 C7 C9 C41 CONECT C20 4 C21 C19 O20 HC02 CONECT C21 3 C20 C22 C44 CONECT C24 3 C25 C23 HC42 CONECT C25 4 C24 N26 H251 H252 CONECT O4 2 C4 HO4 CONECT O7 1 C7 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 HC01 CONECT C11 3 C10 C12 HC11 CONECT C12 3 C11 C13 HC21 CONECT C13 3 C12 C14 HC31 CONECT C14 4 C13 C15 O18 HC41 CONECT C15 4 C14 C16 O15 HC51 CONECT C16 4 C15 C17 O16 HC61 CONECT C17 4 C16 C19 O18 HC71 CONECT C19 4 C20 C17 C42 HC91 CONECT C22 3 C21 C23 HC22 CONECT C23 3 C24 C22 HC32 CONECT O15 2 C15 HO51 CONECT N1 3 C2 C6 C40 CONECT C40 4 N1 H401 H402 H403 CONECT O2 1 C2 CONECT C41 4 C8 H411 H412 H413 CONECT O16 2 C16 HO61 CONECT O18 2 C14 C17 CONECT C42 4 C19 H421 H422 H423 CONECT O20 2 C20 C43 CONECT C43 4 O20 H431 H432 H433 CONECT C44 4 C21 H441 H442 H443 CONECT N26 3 C25 C27 HN62 CONECT C27 3 N26 O27 C28 CONECT O27 1 C27 CONECT C45 4 C46 C28 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT C28 4 C27 C45 C29 HC82 CONECT C29 4 C28 O29 C30 O34 CONECT O29 2 C29 HO92 CONECT C30 4 C29 O30 C31 H30 CONECT O30 2 C30 HO3 CONECT C31 4 C30 O31 C32 HC13 CONECT O31 2 C31 HO13 CONECT C32 4 C31 C47 C48 C33 CONECT C47 4 C32 H471 H472 H473 CONECT C48 4 C32 H481 H482 H483 CONECT C33 4 C32 O34 C35 HC33 CONECT O34 2 C29 C33 CONECT C35 3 C33 C36 HC53 CONECT C36 3 C35 C37 HC63 CONECT C37 3 C36 C38 HC73 CONECT C38 3 C37 C39 HC83 CONECT C39 4 C38 H391 H392 H393 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC02 1 C20 CONECT HC42 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO4 1 O4 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC11 1 C11 CONECT HC21 1 C12 CONECT HC31 1 C13 CONECT HC41 1 C14 CONECT HC51 1 C15 CONECT HC61 1 C16 CONECT HC71 1 C17 CONECT HC91 1 C19 CONECT HC22 1 C22 CONECT HC32 1 C23 CONECT HO51 1 O15 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT HO61 1 O16 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HN62 1 N26 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HC82 1 C28 CONECT HO92 1 O29 CONECT H30 1 C30 CONECT HO3 1 O30 CONECT HC13 1 C31 CONECT HO13 1 O31 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT HC33 1 C33 CONECT HC53 1 C35 CONECT HC63 1 C36 CONECT HC73 1 C37 CONECT HC83 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET MAU 120 HETSYN MAU AURODOX; 1-METHYLMOCIMYCIN; ANTIBIOTIC X-5108; GOLDINOD HETSYN 2 MAU OX; GOLDINOMYCIN HETNAM MAU N-METHYL KIRROMYCIN FORMUL MAU C44 H62 N2 O12 RESIDUE MAV 23 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HOB 1 O6B CONECT HO1 1 O1 END HET MAV 23 HETNAM MAV D-MANNURONIC ACID FORMUL MAV C6 H10 O7 RESIDUE MAW 20 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HOB 1 O6B CONECT HO1 1 O1 END HET MAW 20 HETNAM MAW 4-DEOXY-D-MANNURONIC ACID FORMUL MAW C6 H8 O6 RESIDUE MAX 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O25 CONECT C3 3 C2 C4 O24 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 O13 CONECT C12 4 C8 C11 C14 H12 CONECT O13 1 C11 CONECT C14 4 C12 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O23 CONECT C19 3 C18 C20 O21 CONECT C20 3 C15 C19 H20 CONECT O21 2 C19 C22 CONECT C22 4 O21 H221 H222 H223 CONECT O23 2 C18 H23 CONECT O24 2 C3 H24 CONECT O25 2 C2 C26 CONECT C26 4 O25 H261 H262 H263 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H23 1 O23 CONECT H24 1 O24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET MAX 48 HETSYN MAX ARTIGENIN CONGENER; DIBENZYLBUTYROLACTONE LIGNANOLIDE HETNAM MAX MATAIRESINOL FORMUL MAX C20 H22 O6 RESIDUE MAY 61 CONECT O1 1 P1 CONECT P1 4 O1 O2 C1 F CONECT O2 2 P1 CM CONECT CM 4 O2 HCM1 HCM2 HCM3 CONECT C1 4 P1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT F 1 P1 CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCM3 1 CM CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET MAY 61 HETSYN MAY MAFP HETNAM MAY METHYL ARACHIDONYL FLUOROPHOSPHONATE FORMUL MAY C21 H36 F1 O2 P1 RESIDUE MAZ 20 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 HC4 CONECT C6 3 C1 C5 HC6 CONECT C12 4 C3 O13 H121 H122 CONECT O13 2 C12 C16 CONECT C16 3 O13 O18 H16 CONECT O18 1 C16 CONECT N11 3 C5 H111 H112 CONECT C5 3 C4 C6 N11 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H111 1 N11 CONECT H112 1 N11 END HET MAZ 20 HETSYN MAZ META-AMINO BENZYLOCARBONYL HETNAM MAZ FORMIC ACID 3-AMINO-BENZYL ESTER FORMUL MAZ C8 H9 N1 O2 RESIDUE MBA 19 CONECT N 3 C1 HN1 HN2 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C2' C3 H2 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT HN1 1 N CONECT HN2 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MBA 19 HETNAM MBA 2-METHYLBUTYLAMINE FORMUL MBA C5 H13 N1 RESIDUE MBB 66 CONECT C 3 C2 C4 N CONECT C1 3 C3 C5 C6 CONECT C2 3 C C3 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 C C5 H4 CONECT C5 3 C1 C4 C25 CONECT N 3 C CN1 CN2 CONECT C6 3 C1 N1 N2 CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT N1 2 C6 C7 CONECT N2 3 C6 C8 HN2 CONECT C13 3 C11 N3 N4 CONECT C14 3 C15 N3 C19 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N5 CONECT N3 2 C13 C14 CONECT N4 3 C13 C15 HN4 CONECT C19 3 C14 C18 H19 CONECT N5 3 C18 C20 C23 CONECT N6 3 C21 C22 C24 CONECT C20 4 N5 C21 H201 H202 CONECT C21 4 N6 C20 H211 H212 CONECT C22 4 N6 C23 H221 H222 CONECT C23 4 N5 C22 H231 H232 CONECT C24 4 N6 H241 H242 H243 CONECT CN1 4 N HN11 HN12 HN13 CONECT CN2 4 N HN21 HN22 HN23 CONECT C25 4 C5 H251 H252 H253 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN11 1 CN1 CONECT HN12 1 CN1 CONECT HN13 1 CN1 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET MBB 66 HETNAM MBB 2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPER HETNAM 2 MBB AZINYL)-2,5'-BI-BENZIMIDAZOLE FORMUL MBB C28 H31 N7 RESIDUE MBC 42 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O4 C7 CONECT O4 2 C3 C5 CONECT C5 3 C1 O4 C6 CONECT C6 3 C5 C8 C12 CONECT C7 3 C3 N13 N16 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C22 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 H12 CONECT N13 3 C7 C14 HN13 CONECT C14 3 N13 C15 C20 CONECT C15 3 C14 N16 C17 CONECT N16 2 C7 C15 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C21 3 C18 N25 N26 CONECT C22 3 C10 N23 N24 CONECT N23 2 C22 HN23 CONECT N24 3 C22 H241 H242 CONECT N25 2 C21 HN25 CONECT N26 3 C21 H261 H262 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT HN25 1 N25 CONECT H261 1 N26 CONECT H262 1 N26 END HET MBC 42 HETSYN MBC DB 293 HETNAM MBC 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-FURYL)-1H-BENZIMI HETNAM 2 MBC DAZOLE-5-CARBOXIMIDAMIDE FORMUL MBC C19 H16 N6 O1 RESIDUE MBD 17 CONECT CA1 3 OA1 CA2 CA6 CONECT OA1 2 CA1 HA1 CONECT CA2 3 CA1 OA2 CA3 CONECT OA2 2 CA2 HA2 CONECT CA3 3 CA2 CB3 CA4 CONECT CB3 4 CA3 HB31 HB32 HB33 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT HA1 1 OA1 CONECT HA2 1 OA2 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB33 1 CB3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 END HET MBD 17 HETSYN MBD 3-METHYL-BENZENE-1,2-DIOL HETNAM MBD 3-METHYLCATECHOL FORMUL MBD C7 H8 O2 RESIDUE MBF 23 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 O5 HA CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT H1 1 O1 CONECT HA 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET MBF 23 HETNAM MBF 2-DEOXY-2-FLUORO-BETA-D-MANNOSE FORMUL MBF C6 H11 F1 O5 RESIDUE MBG 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MBG 27 HETNAM MBG METHYL-BETA-GALACTOSE FORMUL MBG C7 H14 O6 RESIDUE MBH 28 CONECT N1 4 N2 C C1M CA2 CONECT N2 3 N1 HN21 HN22 CONECT C 4 N1 C1 H1 H2A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1M 4 N1 H1M1 H1M2 H1M3 CONECT CA2 4 N1 CA1 HA21 HA22 CONECT CA1 3 CA2 O HA1 CONECT O 1 CA1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA1 1 CA1 END HET MBH 28 HETNAM MBH 1-BENZYL-1-METHYL-1-(2-ACETYL)HYDRAZINIUM ION FORMUL MBH C10 H15 N2 O1 1+ RESIDUE MBN 15 CONECT C 4 C1 H1 H2A H3A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C CONECT H2A 1 C CONECT H3A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET MBN 15 HETNAM MBN TOLUENE FORMUL MBN C7 H8 RESIDUE MBO 15 CONECT HG 1 CE1 CONECT CE1 3 HG CE2 CE6 CONECT CE2 3 CE1 CE3 HE2 CONECT CE3 3 CE2 CE4 HE3 CONECT CE4 3 CE3 CE5 CZ CONECT CE5 3 CE4 CE6 HE5 CONECT CE6 3 CE1 CE5 HE6 CONECT CZ 3 CE4 OZ1 OZ2 CONECT OZ1 1 CZ CONECT OZ2 2 CZ HZ2 CONECT HE2 1 CE2 CONECT HE3 1 CE3 CONECT HE5 1 CE5 CONECT HE6 1 CE6 CONECT HZ2 1 OZ2 END HET MBO 15 HETNAM MBO MERCURIBENZOIC ACID FORMUL MBO C7 H5 Hg1 O2 RESIDUE MBP 30 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C4' 3 O4' C2' C60 CONECT O4' 1 C4' CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT C2' 4 C4' C3' C12 H2' CONECT C12 4 C2' H121 H122 H123 CONECT N9 2 C4 C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 C60 CONECT C60 4 C4' O6 H601 H602 CONECT N7 3 C5 C8 H7 CONECT C8 3 N9 N7 H8 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H2' 1 C2' CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H7 1 N7 CONECT H8 1 C8 END HET MBP 30 HETNAM MBP 1-[(2-AMINO-6,9-DIHYDRO-1H-PURIN-6-YL)OXY]-3-METHYL-2-B HETNAM 2 MBP UTANOL FORMUL MBP C10 H13 N5 O2 RESIDUE MBQ 50 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CQ1 HB2 HB3 CONECT CQ1 3 CB CQ2 CQ6 CONECT CQ2 3 CQ1 OQ2 CQ3 CONECT OQ2 2 CQ2 HQ2 CONECT CQ3 3 CQ2 CQ4 HQ3 CONECT CQ4 3 CQ3 OQ4 CQ5 CONECT OQ4 2 CQ4 HQ4 CONECT CQ5 3 CQ4 CQ6 NQ5 CONECT CQ6 3 CQ1 CQ5 HQ6 CONECT NQ5 3 CQ5 CAD HQ5 CONECT CAD 3 NQ5 CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC OAA HAB CONECT OAA 1 CAB CONECT CAE 4 CAD OAF HAE1 HAE2 CONECT OAF 2 CAE CAG CONECT CAG 3 OAF CAM CAH CONECT CAM 3 CAG CAL HAM CONECT CAL 3 CAM CAJ HAL CONECT CAJ 3 CAL CAK CAI CONECT CAK 4 CAJ HAK3 HAK2 HAK1 CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAG CAI HAH CONECT C 3 CA OXT O CONECT OXT 2 C HO1 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HQ2 1 OQ2 CONECT HQ3 1 CQ3 CONECT HQ4 1 OQ4 CONECT HQ6 1 CQ6 CONECT HQ5 1 NQ5 CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAK3 1 CAK CONECT HAK2 1 CAK CONECT HAK1 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HO1 1 OXT END HET MBQ 50 HETNAM MBQ 2-HYDROXY-5-({1-[(4-METHYLPHENOXY)METHYL]-3-OXOPROP-1-E HETNAM 2 MBQ NYL}AMINO)-L-TYROSINE FORMUL MBQ C20 H22 N2 O6 RESIDUE MBR 5 CONECT C1 4 BR2 BR1 BR3 H1 CONECT BR2 1 C1 CONECT BR1 1 C1 CONECT BR3 1 C1 CONECT H1 1 C1 END HET MBR 5 HETNAM MBR TRIBROMOMETHANE FORMUL MBR C1 H1 Br3 RESIDUE MBS 49 CONECT C5 4 O6 H51 H52 H53 CONECT O6 2 C5 C16 CONECT C16 4 O6 C12 H161 H162 CONECT C12 2 C16 C4 CONECT C4 2 C12 C3 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 N1 H21 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO11 CONECT N1 3 C2 S11 HN1 CONECT S11 4 N1 O3 O4 C21 CONECT O3 1 S11 CONECT O4 1 S11 CONECT C21 3 S11 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C6 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C6 3 C24 C32 C36 CONECT C32 3 C6 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 O5 CONECT C35 3 C34 C36 H351 CONECT C36 3 C6 C35 H361 CONECT O5 2 C34 C7 CONECT C7 4 O5 H71 H72 H73 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT HO11 1 O1 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET MBS 49 HETNAM MBS R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO- HETNAM 2 MBS 6-METHOXY-HEX-4-YNOIC ACID FORMUL MBS C20 H21 N1 O6 S1 RESIDUE MBV 81 CONECT O1 1 C1 CONECT C1 3 O1 N1 C2 CONECT N1 3 C1 C4 HN1 CONECT C4 3 N1 C3 C5 CONECT C2 3 C1 C3 C1A CONECT C3 3 C4 C2 C2A CONECT C1A 4 C2 H1A1 H1A2 H1A3 CONECT C2A 4 C3 C3A H2A1 H2A2 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 N2 C7 CONECT N2 2 C6 C9 CONECT C9 3 N2 C8 C10 CONECT C7 3 C6 C8 C1B CONECT C8 3 C9 C7 C6B CONECT C1B 4 C7 C2B H1B1 H1B2 CONECT C6B 4 C8 H6B1 H6B2 H6B3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N3 C12 CONECT N3 3 C11 C14 HN3 CONECT C14 3 N3 C13 C15 CONECT C12 3 C11 C13 C6C CONECT C13 3 C14 C12 C1C CONECT C6C 4 C12 H6C1 H6C2 H6C3 CONECT C1C 4 C13 C2C H1C1 H1C2 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N4 C17 CONECT N4 3 C16 C19 HN4 CONECT C19 3 N4 C18 O20 CONECT C17 3 C16 C18 C2D CONECT C18 3 C19 C17 C1D CONECT C2D 4 C17 C3D H2D1 H2D2 CONECT C1D 4 C18 H1D1 H1D2 H1D3 CONECT O20 1 C19 CONECT C3A 4 C2A H3A1 H3A2 H3A3 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 3 C2B O4B O5B CONECT O4B 2 C3B H4B CONECT O5B 1 C3B CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 3 C2C O4C O5C CONECT O4C 2 C3C H4C CONECT O5C 1 C3C CONECT C3D 4 C2D H3D1 H3D2 H3D3 CONECT HN1 1 N1 CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT HC5 1 C5 CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H10 1 C10 CONECT HN3 1 N3 CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H15 1 C15 CONECT HN4 1 N4 CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H1D3 1 C1D CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3A3 1 C3A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H4B 1 O4B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H4C 1 O4C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3D3 1 C3D END HET MBV 81 HETNAM MBV MESOBILIVERDIN IV ALPHA FORMUL MBV C33 H38 N4 O6 RESIDUE MBZ 39 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT O3' 2 C3' HO'3 CONECT C1' 4 C2' O4' N1 H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 O5' C4' H5' H5'' CONECT O4' 2 C1' C4' CONECT C5M 4 C6 H71 H72 H73 CONECT C6 3 C5M C7 C12 CONECT C7 3 C6 N7 C9 CONECT N7 2 C7 C8 CONECT C8 3 N7 N1 H8 CONECT N1 3 C1' C8 C9 CONECT C9 3 C7 N1 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 H12 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO'3 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET MBZ 39 HETNAM MBZ 1-[2-DEOXYRIBOFURANOSYL]-4-METHYL-BENZOIMIDAZOLE-5'-MON HETNAM 2 MBZ OPHOSPHATE FORMUL MBZ C13 H17 N2 O6 P1 RESIDUE MC 39 CONECT C51 3 C5 C81 N4 CONECT C5 3 C51 C6 O5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 N7 CONECT C8 3 C7 C81 O8 CONECT C81 3 C51 C8 C9 CONECT C9 3 C81 C91 C10 CONECT C91 3 C9 N4 C1 CONECT C11 4 C6 H111 H112 H113 CONECT N4 3 C51 C91 C3 CONECT N7 3 C7 H71 H72 CONECT O5 1 C5 CONECT O8 1 C8 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 C12 CONECT C12 3 O10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 H141 H142 CONECT C1 4 C91 C2 O0 H1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 N4 C2 H31 H32 CONECT N1 3 C2 H11 H12 CONECT O0 2 C1 H0 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H0 1 O0 END HET MC 39 HETSYN MC CARBAMIC ACID 2,6-DIAMINO-1-HYDROXY-5-METHYL-4,7-DIOXO- HETSYN 2 MC 2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMET HETSYN 3 MC HYL ESTER HETNAM MC 1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE FORMUL MC C14 H16 N4 O5 RESIDUE MC1 58 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 C6 C10 CONECT C3 4 C2 N4 C11 H14 CONECT N4 3 C3 C5 H13 CONECT C5 4 S1 N4 C9 H12 CONECT C6 4 C2 H16 H17 H18 CONECT C7 3 O8 C9 OG CONECT O8 1 C7 CONECT C9 4 C5 C7 N14 H11 CONECT C10 4 C2 H19 H20 H21 CONECT C11 3 C3 O12 O13 CONECT O12 1 C11 CONECT O13 1 C11 CONECT N14 3 C9 C15 H10 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 O25 CONECT C19 3 C18 C20 H6 CONECT C20 3 C19 C21 H5 CONECT C21 3 C20 C22 H4 CONECT C22 3 C17 C21 O23 CONECT O23 2 C22 C24 CONECT C24 4 O23 H241 H242 H243 CONECT O25 2 C18 C26 CONECT C26 4 O25 H7 H8 H9 CONECT N 3 CA H H2 CONECT CA 4 N CB C H24 CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 C7 CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT H14 1 C3 CONECT H13 1 N4 CONECT H12 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H11 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C10 CONECT H10 1 N14 CONECT H6 1 C19 CONECT H5 1 C20 CONECT H4 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H7 1 C26 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H 1 N CONECT H2 1 N CONECT H24 1 CA CONECT HB2 1 CB CONECT HB3 1 CB END HET MC1 58 HETNAM MC1 METHICILLIN ACYL-SERINE FORMUL MC1 C20 H25 N3 O9 S1 2- RESIDUE MC2 63 CONECT O2 1 C11 CONECT C11 3 O2 N6 C10 CONECT N6 3 C11 C19 HN6 CONECT C19 3 N6 C21 C17 CONECT C21 3 C19 C20 H21 CONECT C20 3 C21 C25 C18 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C18 3 C20 C22 C16 CONECT C22 3 C23 C18 H22 CONECT C17 3 C19 C16 H17 CONECT C16 3 C18 C17 H16 CONECT C10 4 C11 C12 N2 H10 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N3 H141 H142 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 N5 N4 CONECT N5 2 C15 HN5 CONECT N4 3 C15 HN41 HN42 CONECT N2 3 C10 C2 HN2 CONECT C2 3 N2 O1 C1 CONECT O1 1 C2 CONECT C1 4 C2 N1 C3 H1 CONECT N1 3 C1 HN11 HN12 CONECT C3 4 C1 C4 H31 H32 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C8 H9 CONECT C8 3 C9 C6 H8 CONECT C6 3 C4 C8 H6 CONECT HN6 1 N6 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 END HET MC2 63 HETNAM MC2 N2-(L-PHENYLALANYL)-N1-(NAPHTHALENYL)-L-ARIGNINAMIDE FORMUL MC2 C25 H30 N6 O2 RESIDUE MC3 118 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET MC3 118 HETNAM MC3 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE FORMUL MC3 C36 H72 N1 O8 P1 RESIDUE MC9 70 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C10 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C22 C21 H20 CONECT C22 3 C20 C23 H22 CONECT C24 4 C25 O3 C23 H24 CONECT C21 4 C20 H211 H212 H213 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C25 C26 H271 H272 CONECT O3 2 C24 HO3 CONECT C23 3 C22 C24 H23 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HO3 1 O3 CONECT H23 1 C23 END HET MC9 70 HETSYN MC9 (1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA-5, HETSYN 2 MC9 7,10,22-TETRAENE-1,3,24-TRIOL; 1-ALPHA,24S-(OH)2-22-ENE HETSYN 3 MC9 -26,27-DEHYDROVITAMIN D3 HETNAM MC9 CALCIPOTRIOL FORMUL MC9 C27 H40 O3 RESIDUE MCA 95 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 HOC CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 HOM CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 H7 CONECT CP9 4 CPA H91 H92 H93 CONECT CP8 4 CPA H81 H82 H83 CONECT OP3 2 CP7 HO3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 H51 H52 CONECT CP4 4 CP5 CP3 H41 H42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 H21 H22 CONECT CP1 4 CP2 S H11 H12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 HOW CONECT O33 2 P3 HOX CONECT S 2 CP1 CS1 CONECT CS1 3 S OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 CS4 HS2 CONECT CS3 4 CS2 H31 H32 H33 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 2 CS4 HO4 CONECT OS5 1 CS4 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOC 1 O12 CONECT HOM 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT H7 1 CP7 CONECT H91 1 CP9 CONECT H92 1 CP9 CONECT H93 1 CP9 CONECT H81 1 CP8 CONECT H82 1 CP8 CONECT H83 1 CP8 CONECT HO3 1 OP3 CONECT HN2 1 NP2 CONECT H51 1 CP5 CONECT H52 1 CP5 CONECT H41 1 CP4 CONECT H42 1 CP4 CONECT HN1 1 NP1 CONECT H21 1 CP2 CONECT H22 1 CP2 CONECT H11 1 CP1 CONECT H12 1 CP1 CONECT HOW 1 O32 CONECT HOX 1 O33 CONECT HS2 1 CS2 CONECT H31 1 CS3 CONECT H32 1 CS3 CONECT H33 1 CS3 CONECT HO4 1 OS4 END HET MCA 95 HETNAM MCA METHYLMALONYL-COENZYME A FORMUL MCA C25 H40 N7 O19 P3 S1 RESIDUE MCB 7 CONECT CA 4 C HA1 HA2 HA1A CONECT C 3 CA O H CONECT O 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA1A 1 CA CONECT H 1 C END HET MCB 7 HETNAM MCB METHYLENE CARBONYL GROUP FORMUL MCB C2 H4 O1 RESIDUE MCD 97 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HNP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HNP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 CPS HP11 HP12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT CPS 4 CP1 CS1 HPS1 HPS2 CONECT CS1 3 CPS OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 CS4 HS2 CONECT CS3 4 CS2 HS31 HS32 HS33 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 HOS5 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HOP3 1 OP3 CONECT HNP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HNP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT HPS1 1 CPS CONECT HPS2 1 CPS CONECT HS2 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS33 1 CS3 CONECT HOS5 1 OS5 END HET MCD 97 HETNAM MCD METHYLMALONYL(CARBADETHIA)-COENZYME A FORMUL MCD C26 H42 N7 O19 P3 RESIDUE MCE 8 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 CL H21 H22 CONECT CL 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 END HET MCE 8 HETNAM MCE CHLOROETHYL GROUP FORMUL MCE C2 H5 Cl1 RESIDUE MCG 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB CM CONECT C 3 CA O OXT CONECT CB 3 CA CG1 CG2 CONECT CG1 3 CB CD1 HG1 CONECT CG2 3 CB CD2 HG2 CONECT CD1 3 CG1 CE HD1 CONECT CD2 3 CG2 CE HD2 CONECT CE 3 CD1 CD2 CZ CONECT CZ 3 CE OH2 OH1 CONECT OH2 2 CZ HH2 CONECT OH1 1 CZ CONECT O 1 C CONECT OXT 2 C HT CONECT CM 4 CA HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH2 1 OH2 CONECT HT 1 OXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MCG 26 HETSYN MCG 4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID HETNAM MCG (S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE FORMUL MCG C10 H11 N1 O4 RESIDUE MCI 48 CONECT C2 3 C1 C3 C12 CONECT C1 3 C2 C6 H11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C12 4 C2 C13 H121 H122 CONECT C13 4 C12 C16 H131 H132 CONECT C16 4 C13 C19 C23 H161 CONECT C19 4 C16 S20 H191 H192 CONECT S20 2 C19 HS CONECT C23 3 C16 O25 N26 CONECT O25 1 C23 CONECT N26 2 C23 C27 CONECT C27 3 N26 C28 C31 CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 H30 CONECT C31 3 C27 C33 S36 CONECT C33 3 C31 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C34 S36 C37 CONECT S36 2 C31 C35 CONECT C37 4 C35 N38 H371 H372 CONECT N38 3 C37 C41 N44 CONECT C41 3 N38 N42 H411 CONECT N42 2 C41 N43 CONECT N43 2 N42 N44 CONECT N44 2 N38 N43 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HS 1 S20 CONECT H30 1 O30 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H411 1 C41 END HET MCI 48 HETSYN MCI MERCAPTOCARBOXYLATE INHIBITOR HETNAM MCI (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1- HETNAM 2 MCI YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID FORMUL MCI C19 H19 N5 O3 S2 RESIDUE MCL 33 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CX1 HZ CONECT CX1 4 NZ C1 CX2 HX1 CONECT C1 4 CX1 H11 H12 H13 CONECT CX2 3 CX1 O1 O2 CONECT O1 2 CX2 HO1 CONECT O2 1 CX2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HX1 1 CX1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET MCL 33 HETNAM MCL NZ-(1-CARBOXYETHYL)-LYSINE FORMUL MCL C9 H18 N2 O4 RESIDUE MCM 22 CONECT N 3 CA HN1 HN2 CONECT CA 3 N C2 C9 CONECT C2 3 CA C3 H2 CONECT C3 3 C2 C7 O1 CONECT C4 3 C5 O1 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C3 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 CA C8 H9 CONECT C10 4 C6 H101 H102 H103 CONECT O1 2 C3 C4 CONECT O2 1 C4 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MCM 22 HETSYN MCM 7-AMINO-4-METHYLCOUMARIN HETNAM MCM 7-AMINO-4-METHYL-CHROMEN-2-ONE FORMUL MCM C10 H9 N1 O2 RESIDUE MCN 66 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2D O4D H1' CONECT C2D 4 C1' O2' C3' H2' CONECT O2' 2 C2D HO2' CONECT C3' 4 C2D C4D O3' H3' CONECT C4D 4 C3' O4D C5' H4' CONECT O4D 2 C1' C4D CONECT O3' 2 C3' HO3' CONECT C5' 4 C4D O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C10 CONECT C10 4 O3B C9' H101 H102 CONECT C9' 4 C10 C8' O9' H9' CONECT C8' 3 C9' S8' C7' CONECT S8' 2 C8' HS8 CONECT C7' 3 C8' S7' C6' CONECT S7' 2 C7' HS7 CONECT C6' 3 C7' C7 N5' CONECT C7 3 C6' O9' N8' CONECT O9' 2 C9' C7 CONECT N5' 2 C6' C4A CONECT C4A 3 N5' C4B C4' CONECT N8' 2 C7 C4B CONECT C4B 3 C4A N8' N1' CONECT N1' 2 C4B C2' CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' HN21 HN22 CONECT N3' 2 C2' C4' CONECT C4' 3 C4A N3' O4' CONECT O4' 2 C4' HO4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2D CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4D CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9' 1 C9' CONECT HS8 1 S8' CONECT HS7 1 S7' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HO4 1 O4' END HET MCN 66 HETNAM MCN PTERIN CYTOSINE DINUCLEOTIDE FORMUL MCN C19 H22 N8 O13 P2 S2 RESIDUE MCO 29 CONECT O2 1 C9 CONECT C9 3 O2 O3 C8 CONECT O3 2 C9 HO31 CONECT C8 4 C9 C7 N HC81 CONECT C7 4 C8 C6 HC71 HC72 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 N HC51 HC52 CONECT N 3 C8 C5 C4 CONECT C4 3 N O1 C2 CONECT O1 1 C4 CONECT C2 4 C4 C3 C1 HC21 CONECT C3 4 C2 HC31 HC32 HC33 CONECT C1 4 C2 S HC11 HC12 CONECT S 2 C1 HS1 CONECT HO31 1 O3 CONECT HC81 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HS1 1 S END HET MCO 29 HETNAM MCO 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXY HETNAM 2 MCO LIC ACID FORMUL MCO C9 H15 N1 O3 S1 RESIDUE MCP 23 CONECT N 3 C1 C5 HN CONECT C1 4 N C2 C6 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 N C4 H51 H52 CONECT C6 3 C1 O1 O2 CONECT O1 1 C6 CONECT O2 2 C6 HO2 CONECT C7 4 C3 H71 H72 H73 CONECT HN 1 N CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET MCP 23 HETNAM MCP 2-CARBOXY-4-METHYLPIPERIDINE FORMUL MCP C7 H13 N1 O2 RESIDUE MCR 9 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 S2 H21 H22 CONECT S2 2 C2 HS2 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS2 1 S2 END HET MCR 9 HETSYN MCR MERCAPTOACETIC ACID HETNAM MCR SULFANYLACETIC ACID FORMUL MCR C2 H4 O2 S1 RESIDUE MCS 22 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA SAI HBC1 HBC2 CONECT SAI 2 CB CAK CONECT CAK 3 SAI OAC CAG CONECT OAC 1 CAK CONECT CAG 4 CAK CAJ HAG1 HAG2 CONECT CAJ 3 CAG OAE OAB CONECT OAE 2 CAJ HAE CONECT OAB 1 CAJ CONECT OXT 2 C HOT CONECT HA 1 CA CONECT HOT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE 1 OAE END HET MCS 22 HETNAM MCS MALONYL CYSTEINE FORMUL MCS C6 H9 N1 O5 S1 RESIDUE MCT 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C1 H1 H2A H3 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT H3 1 C END HET MCT 17 HETSYN MCT 4-METHYL-1,2-BENZENEDIOL HETNAM MCT 4-METHYLCATECHOL FORMUL MCT C7 H8 O2 RESIDUE MCY 32 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' HO5' CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO5' 1 O5' CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A END HET MCY 32 HETNAM MCY 5-METHYL-2'-DEOXYCYTIDINE FORMUL MCY C10 H15 N3 O4 RESIDUE MD1 73 CONECT PB 4 O3B O1B O2B O3A CONECT O3B 2 PB PA CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PB C10 CONECT C10 4 O3A C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 H1 CONECT C12 3 C11 S12 C13 CONECT S12 2 C12 H12 CONECT C13 3 C12 S13 C14 CONECT S13 2 C13 H13 CONECT C14 4 C13 N15 C7 H14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C15 C20 CONECT C15 3 C16 O14 N17 CONECT O14 1 C15 CONECT N17 3 C15 C17 H17 CONECT C17 3 N17 N16 N18 CONECT N16 3 C17 H161 H162 CONECT N18 2 C17 C20 CONECT C20 3 C16 N18 N8 CONECT N8 2 C20 C7 CONECT C7 3 C14 N8 H7 CONECT PA 4 O3B O1A O2A O5' CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H1B 1 O1B CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 S12 CONECT H13 1 S13 CONECT H14 1 C14 CONECT H15 1 N15 CONECT H17 1 N17 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H7 1 C7 CONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET MD1 73 HETNAM MD1 PHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-PT HETNAM 2 MD1 ERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL ESTER HETNAM 3 MD1 GUANYLATE ESTER FORMUL MD1 C20 H26 N10 O13 P2 S2 RESIDUE MD2 34 CONECT C1 3 C2 HC11 HC1A CONECT C6 4 C7 N5 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C11 4 C12 N10 H111 H112 CONECT C12 3 C11 C13 HC12 CONECT C2 2 C1 C3 CONECT C3 3 C2 C4 HC3 CONECT C4 4 C3 N5 HC41 HC42 CONECT N5 3 C6 C4 HN5 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 N10 HC91 HC92 CONECT N10 3 C11 C9 HN10 CONECT C13 2 C12 C14 CONECT C14 3 C13 H141 H142 CONECT HC11 1 C1 CONECT HC1A 1 C1 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC12 1 C12 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN5 1 N5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HN10 1 N10 CONECT H141 1 C14 CONECT H142 1 C14 END HET MD2 34 HETSYN MD2 MDL72527 HETNAM MD2 N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE FORMUL MD2 C12 H20 N2 RESIDUE MDA 25 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C3' O3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET MDA 25 HETNAM MDA 2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOSIDE FORMUL MDA C7 H14 O4 RESIDUE MDC 49 CONECT C1 4 C2 C5 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 C6 CONECT C5 3 C1 N4 O5 CONECT O5 1 C5 CONECT C6 3 N4 C7 H6 CONECT C7 3 C6 N8 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C13 CONECT O9 1 C9 CONECT O11 2 C12 C28 CONECT C12 3 O11 O12 C13 CONECT O12 1 C12 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 C24 H14 CONECT C24 3 C14 C28 C15 CONECT C28 3 O11 C24 C18 CONECT C15 3 C24 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N17 C18 CONECT N17 3 C17 C19 C21 CONECT C18 3 C28 C17 H18 CONECT C19 4 N17 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 N17 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET MDC 49 HETNAM MDC N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARB HETNAM 2 MDC OXAMIDE FORMUL MDC C20 H21 N3 O5 RESIDUE MDD 9 CONECT OA4 1 CA5 CONECT CA5 3 OA4 CA6 HA5 CONECT CA6 4 CA5 CA7 HA61 HA62 CONECT CA7 3 CA6 OA8 HA7 CONECT OA8 1 CA7 CONECT HA5 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA7 1 CA7 END HET MDD 9 HETNAM MDD MALONALDEHYDE FORMUL MDD C3 H4 O2 RESIDUE MDE 118 CONECT P1A 4 O1A O2A O5B O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H5'1 H5'2 CONECT C4B 4 C5B O4B C3B H4' CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H4 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 3 C5A C8A HN7 CONECT C8A 3 N9A N7A H8 CONECT C2B 4 C1B O2B C3B H1 CONECT O2B 2 C2B H2 CONECT C3B 4 C4B C2B O3B H3 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7B O8B O9B CONECT O7B 2 P3B H7' CONECT O8B 2 P3B H8' CONECT O9B 1 P3B CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H121 H122 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 3 CBP OAP C9P CONECT OAP 1 CAP CONECT C9P 4 CAP O9P N8P H9 CONECT O9P 2 C9P HO9 CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1' CONECT C1' 3 S1P O1' C2' CONECT O1' 1 C1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' SG C6' H5' CONECT SG 2 C5' CB CONECT CB 4 SG CB1 HB1 HB2 CONECT CB1 3 CB OB1 HB11 CONECT OB1 1 CB1 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' C10 H9'1 H9'2 CONECT C10 4 C9' H101 H102 H103 CONECT HO2 1 O2A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4' 1 C4B CONECT H1' 1 C1B CONECT H4 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HN7 1 N7A CONECT H8 1 C8A CONECT H1 1 C2B CONECT H2 1 O2B CONECT H3 1 C3B CONECT H7' 1 O7B CONECT H8' 1 O8B CONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H9 1 C9P CONECT HO9 1 O9P CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5' 1 C5' CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB11 1 CB1 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MDE 118 HETNAM MDE 5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A FORMUL MDE C33 H55 N7 O18 P3 S2 1+ RESIDUE MDG 48 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 4 N9 N7 H81 H82 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HM71 HM72 HM73 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H81 1 C8 CONECT H82 1 C8 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MDG 48 HETNAM MDG 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE FORMUL MDG C11 H19 N5 O11 P2 RESIDUE MDH 17 CONECT N 3 CM CA H CONECT CM 4 N HM1 HM2 HM3 CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 3 CA CG HB CONECT CG 4 CB HG1 HG2 HG3 CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET MDH 17 HETNAM MDH N-METHYLDEHYDROBUTYRINE FORMUL MDH C5 H9 N1 O2 RESIDUE MDL 69 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C6 HN2 CONECT C6 4 N2 C7 C55 H6 CONECT C7 3 C6 N8 O9 CONECT N8 3 C7 C11 C18 CONECT O9 1 C7 CONECT C11 4 N8 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 N8 C15 C21 H18 CONECT C21 3 C18 N23 O24 CONECT N23 3 C21 C25 HN3 CONECT O24 1 C21 CONECT C25 4 N23 C26 C44 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C30 C31 CONECT C30 3 C27 N33 H30 CONECT C31 3 C27 C32 C37 CONECT C32 3 C31 N33 C34 CONECT N33 3 C30 C32 HN33 CONECT C34 3 C32 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C31 C36 H37 CONECT C44 3 C25 O46 C47 CONECT O46 1 C44 CONECT C47 4 C44 F48 F49 C50 CONECT F48 1 C47 CONECT F49 1 C47 CONECT C50 4 C47 F51 F52 F53 CONECT F51 1 C50 CONECT F52 1 C50 CONECT F53 1 C50 CONECT C55 4 C6 C57 H551 H552 CONECT C57 3 C55 C60 C64 CONECT C60 3 C57 C61 H60 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C57 C63 H64 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT HN3 1 N23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 C30 CONECT HN33 1 N33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H60 1 C60 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H64 1 C64 END HET MDL 69 HETNAM MDL [DEHYDROXY-N-METHYL-TYROSYL-PROLINYL]-[4,4,5,5,5-PENTAF HETNAM 2 MDL LUORO-3-OXY-1-[3-INDOLYL]-PENT-2-YL]AMINE FORMUL MDL C28 H29 F5 N4 O3 RESIDUE MDM 48 CONECT C1 4 C2 O5 O3' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 4 O1' H7'1 H7'2 H7'3 CONECT O1' 2 C1' C7' CONECT O2' 2 C2' HO2' CONECT O3' 2 C1 C3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT HO2' 1 O2' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET MDM 48 HETNAM MDM METHYL-O3-(ALPHA-D-MANNOSE)-ALPHA-D-MANNOSE FORMUL MDM C13 H24 O11 RESIDUE MDN 15 CONECT O3 2 P1 HO3 CONECT P1 4 O3 O1 O2 C4 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT C4 4 P1 P5 H41 H42 CONECT P5 4 C4 O6 O7 O8 CONECT O6 1 P5 CONECT O7 2 P5 HO7 CONECT O8 2 P5 HO8 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET MDN 15 HETNAM MDN METHYLENEDIPHOSPHONIC ACID FORMUL MDN C1 H6 O6 P2 RESIDUE MDO 27 CONECT N 3 CA H H2 CONECT CA 4 N C1 CB HCA CONECT C1 3 CA N2 N3 CONECT CB 4 CA HB1 HB2 HB3 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 2 C2 HO2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO2 1 O2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET MDO 27 HETSYN MDO 4-METHYLIDENE-5-ONE; PEPTIDE DERIVED CHROMOPHORE HETNAM MDO {2-[(1S)-1-AMINOETHYL]-5-HYDROXY-4-METHYL-1H-IMIDAZOL-1 HETNAM 2 MDO -YL}ACETIC ACID FORMUL MDO C8 H13 N3 O3 RESIDUE MDP 40 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C10 C11 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C7 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O3 C8 C9 H7 CONECT C8 3 C7 O8 O9 CONECT O8 1 C8 CONECT O9 2 C8 HO9 CONECT C9 4 C7 H91 H92 H93 CONECT C10 3 N2 O10 O11 CONECT O10 1 C10 CONECT O11 2 C10 H11 CONECT C11 4 N2 H111 H112 H113 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT HO9 1 O9 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 O11 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET MDP 40 HETNAM MDP N-CARBOXY-N-METHYL-MURAMIC ACID FORMUL MDP C11 H19 N1 O9 RESIDUE MDR 32 CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C6 3 C6' N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C1' C4' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET MDR 32 HETNAM MDR 9-(2-DEOXY-BETA-D-RIBOFURANOSYL)-6-METHYLPURINE FORMUL MDR C11 H14 N4 O3 RESIDUE MDW 48 CONECT C3 3 C2 C4 H28 CONECT C2 3 C3 O1 C7 CONECT O1 2 C2 H27 CONECT C7 3 C2 O12 C6 CONECT O12 2 C7 C13 CONECT C13 4 O12 H35 H36 H37 CONECT C6 3 C7 C5 H29 CONECT C5 3 C6 C8 C4 CONECT C8 4 C5 C14 N9 H30 CONECT C14 3 C8 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 O17 H38 CONECT O17 2 N16 H39 CONECT C4 3 C3 C5 C10 CONECT C10 4 C4 C11 H31 H32 CONECT C11 4 C10 N9 H33 H34 CONECT N9 3 C8 C11 S18 CONECT S18 4 N9 O40 O41 C19 CONECT O40 1 S18 CONECT O41 1 S18 CONECT C19 3 S18 C20 C24 CONECT C20 3 C19 C21 H48 CONECT C21 3 C20 C22 H42 CONECT C22 3 C21 O25 C23 CONECT O25 2 C22 C26 CONECT C26 4 O25 H45 H46 H47 CONECT C23 3 C22 C24 H43 CONECT C24 3 C19 C23 H44 CONECT H28 1 C3 CONECT H27 1 O1 CONECT H35 1 C13 CONECT H36 1 C13 CONECT H37 1 C13 CONECT H29 1 C6 CONECT H30 1 C8 CONECT H38 1 N16 CONECT H39 1 O17 CONECT H31 1 C10 CONECT H32 1 C10 CONECT H33 1 C11 CONECT H34 1 C11 CONECT H48 1 C20 CONECT H42 1 C21 CONECT H45 1 C26 CONECT H46 1 C26 CONECT H47 1 C26 CONECT H43 1 C23 CONECT H44 1 C24 END HET MDW 48 HETSYN MDW 6-HYDROXY-7-METHOXY-2-(4-METHOXY-BENZENESULFONYL)-1,2,3 HETSYN 2 MDW ,4,-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROXYAM HETSYN 3 MDW IDE HETNAM MDW (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFON HETNAM 2 MDW YL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE FORMUL MDW C18 H20 N2 O7 S1 RESIDUE MDZ 51 CONECT O43 1 C31 CONECT C31 3 O43 O42 C30 CONECT O42 2 C31 H42 CONECT C30 4 C31 O29 C32 H30 CONECT O29 2 C30 C13 CONECT C13 3 O29 O18 C12 CONECT O18 1 C13 CONECT C12 4 C13 C16 N11 H12 CONECT C16 4 C12 S17 C25 H16 CONECT S17 2 C16 HS1 CONECT C25 4 C16 H251 H252 H253 CONECT N11 3 C12 C10 H11 CONECT C10 3 N11 O15 C7 CONECT O15 1 C10 CONECT C7 4 C10 C4 H7C1 H7C2 CONECT C4 4 C7 C3 H4C1 H4C2 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 N14 C1 H2 CONECT N14 3 C2 H141 H142 CONECT C1 3 C2 O20 O19 CONECT O20 1 C1 CONECT O19 2 C1 H19 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 H371 H372 H373 CONECT C33 4 C32 H331 H332 H333 CONECT H42 1 O42 CONECT H30 1 C30 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H11 1 N11 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2 1 C2 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H19 1 O19 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HS1 1 S17 END HET MDZ 51 HETNAM MDZ N~6~-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL)OXY HETNAM 2 MDZ ]-3-METHYLBUTANOIC ACID FORMUL MDZ C15 H26 N2 O7 S1 RESIDUE ME1 43 CONECT C1 3 C2 S5 CL27 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT C12 3 C14 N11 O13 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C14 C18 H19 CONECT C21 3 C22 N20 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C4 3 C3 S5 C6 CONECT S5 2 C1 C4 CONECT C6 3 C4 O7 N8 CONECT O7 1 C6 CONECT N8 3 C9 C6 HN8 CONECT N11 3 C10 C12 HN11 CONECT O13 1 C12 CONECT C17 3 C16 C18 N20 CONECT C18 3 C19 C17 H18 CONECT N20 3 C21 C17 C25 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 N20 O26 CONECT O26 1 C25 CONECT CL27 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN8 1 N8 CONECT HN11 1 N11 CONECT H18 1 C18 CONECT H23 1 C23 END HET ME1 43 HETNAM ME1 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL HETNAM 2 ME1 )THIOPHENE-2-CARBOXAMIDE FORMUL ME1 C19 H16 Cl1 N3 O3 S1 RESIDUE ME2 26 CONECT C7 4 C6 H71 H72 H73 CONECT C6 4 C7 O3 H61 H62 CONECT O3 2 C6 C5 CONECT C5 4 O3 C4 H51 H52 CONECT C4 4 C5 O2 H41 H42 CONECT O2 2 C4 C3 CONECT C3 4 O2 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 C1 CONECT C1 4 O1 H11 H12 H13 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET ME2 26 HETNAM ME2 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE FORMUL ME2 C7 H16 O3 RESIDUE ME3 54 CONECT O5 1 C24 CONECT C24 3 O5 O4 C6 CONECT O4 2 C24 C25 CONECT C25 4 O4 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C6 4 C24 C7 C5 RU1 CONECT C7 4 C6 C8 RU1 H7 CONECT C8 4 C7 C9 RU1 H8C1 CONECT C9 4 C8 C5 RU1 H9C1 CONECT C5 4 C6 C9 RU1 H5C1 CONECT C4 3 RU1 O3 H4C1 CONECT O3 1 C4 CONECT N1 3 RU1 C10 C11 CONECT C10 3 N1 C3 C17 CONECT C3 3 C10 N3 C22 CONECT N3 3 RU1 C3 C2 CONECT C22 3 C3 C23 C21 CONECT C23 3 C22 C1 H23 CONECT C1 3 C23 C2 HA CONECT C2 3 N3 C1 H2 CONECT C21 3 C22 C20 C18 CONECT C20 3 C21 O2 N2 CONECT O2 1 C20 CONECT N2 3 C20 C19 HB CONECT C19 3 N2 O1 C18 CONECT O1 1 C19 CONECT C18 3 C21 C19 C17 CONECT C17 3 C10 C18 C16 CONECT C16 3 C17 C11 C15 CONECT C11 3 N1 C16 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O6 C15 CONECT O6 2 C14 H6 CONECT C15 3 C16 C14 H15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H9C1 1 C9 CONECT H5C1 1 C5 CONECT H4C1 1 C4 CONECT H23 1 C23 CONECT HA 1 C1 CONECT H2 1 C2 CONECT HB 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H6 1 O6 CONECT H15 1 C15 END HET ME3 54 HETNAM ME3 RUTHENIUM-PYRIDOCARBAZOLE-3 FORMUL ME3 C26 H18 N3 O6 Ru1 RESIDUE ME4 60 CONECT C1 4 C2 C6 N20 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31A H32A CONECT C8 3 C10 N7 O9 CONECT C10 3 C8 C11 C19 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 CL17 CONECT C15 3 C14 N16 H15 CONECT C19 3 C10 C18 H19 CONECT C21 3 N20 O22 C23 CONECT C24 3 C23 C25 H24 CONECT C27 3 C26 C28 H27 CONECT N29 3 C30 C34 C26 CONECT C30 3 N29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 N29 C33 O35 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 N7 H6 CONECT N7 3 C8 C6 HN7 CONECT O9 1 C8 CONECT N16 3 C12 C15 HN16 CONECT CL17 1 C14 CONECT C18 3 C13 C19 H18 CONECT N20 3 C1 C21 HN20 CONECT O22 1 C21 CONECT C23 3 C21 C24 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 N29 C25 CONECT C28 3 C27 C23 H28 CONECT O35 1 C34 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT HN20 1 N20 CONECT H25 1 C25 CONECT H28 1 C28 END HET ME4 60 HETNAM ME4 3-CHLORO-N-((1R,2S) -2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAM HETNAM 2 ME4 IDO)CYCLOHEXYL)-1H-INDOLE-6-CARBOXAMIDE FORMUL ME4 C27 H25 Cl1 N4 O3 RESIDUE ME5 50 CONECT C1 3 C3 N1 O3 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 S1 CONECT C7 3 C22 C17 C44 CONECT C8 4 C10 C19 H81 H82 CONECT C10 4 C8 C12 H101 H102 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C19 N4 H13 CONECT C14 3 C16 C44 H14 CONECT C15 3 N2 C23 H15 CONECT C16 3 C14 N2 C18 CONECT C19 4 C8 C13 N1 H19 CONECT C21 3 C24 N2 O1 CONECT C22 3 C7 C18 H22 CONECT C24 3 C21 C26 H24 CONECT C17 3 C7 N4 O2 CONECT C44 3 C7 C14 H44 CONECT N2 3 C15 C16 C21 CONECT C18 3 C16 C22 H18 CONECT C23 3 C15 C26 H23 CONECT C26 3 C24 C23 H26 CONECT O1 1 C21 CONECT N4 3 C13 C17 HN4 CONECT O2 1 C17 CONECT N1 3 C1 C19 HN1 CONECT O3 1 C1 CONECT C4 3 C2 C5 H4 CONECT S1 2 C3 C5 CONECT C5 3 C4 S1 CL1 CONECT CL1 1 C5 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H44 1 C44 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H26 1 C26 CONECT HN4 1 N4 CONECT HN1 1 N1 CONECT H4 1 C4 END HET ME5 50 HETNAM ME5 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMI HETNAM 2 ME5 DO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE FORMUL ME5 C22 H20 Cl1 N3 O3 S1 RESIDUE MEA 26 CONECT C1 4 N H1C1 H1C2 H1C3 CONECT N 3 C1 C3 H CONECT C3 4 N C C' H3 CONECT C 3 C3 O OXT CONECT O 1 C CONECT C' 4 C3 C1' H'C1 H'C2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT OXT 2 C HXT CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H 1 N CONECT H3 1 C3 CONECT H'C1 1 C' CONECT H'C2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HXT 1 OXT END HET MEA 26 HETNAM MEA N-METHYLPHENYLALANINE FORMUL MEA C10 H13 N1 O2 RESIDUE MEB 12 CONECT C1 3 C2 C3 C1' CONECT C2 3 C1 H2 H21 CONECT C3 4 C1 H3 H31 H32 CONECT C1' 4 C1 H1'1 H1'2 H1'3 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' END HET MEB 12 HETNAM MEB ONE HALF OF PARA-XYLENE FORMUL MEB C4 H8 RESIDUE MEC 16 CONECT C2 4 O1 H23 H22 H21 CONECT O1 2 C2 C3 CONECT C3 3 O1 O2 N1 CONECT O2 1 C3 CONECT N1 3 C3 C4 H1 CONECT C4 4 N1 C5 H42 H41 CONECT C5 4 C4 H53 H52 H51 CONECT H23 1 C2 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H1 1 N1 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H53 1 C5 CONECT H52 1 C5 CONECT H51 1 C5 END HET MEC 16 HETNAM MEC ETHYL-CARBAMIC ACID METHYL ESTER FORMUL MEC C4 H9 N1 O2 RESIDUE MED 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MED 20 HETNAM MED D-METHIONINE FORMUL MED C5 H11 N1 O2 S1 RESIDUE MEE 6 CONECT C 4 S H1 H2 H3 CONECT S 2 C HS CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT HS 1 S END HET MEE 6 HETNAM MEE METHANETHIOL FORMUL MEE C1 H4 S1 RESIDUE MEG 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG C1 HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 4 CB H11 H12 H13 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HE2 1 OE2 END HET MEG 22 HETSYN MEG 2S,3R-2-AMINO-3-METHYLPENTANEDIOIC ACID HETNAM MEG (2S,3R)-3-METHYL-GLUTAMIC ACID FORMUL MEG C6 H11 N1 O4 RESIDUE MEI 47 CONECT C1 4 O1 H11A H12A H13 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 C4 C5 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT C5 4 C2 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 O2 O3 CONECT O2 2 C16 HO2 CONECT O3 1 C16 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT HO2 1 O2 END HET MEI 47 HETSYN MEI METOPRENIC ACID HETNAM MEI (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC A HETNAM 2 MEI CID FORMUL MEI C16 H28 O3 RESIDUE MEL 62 CONECT C1 4 C2 C6 C8 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N7 3 C8 C28 H71 CONECT C8 4 C1 N7 C9 H81 CONECT C9 3 C8 O0 N11 CONECT O0 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C13 C26 H121 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H151 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H211 CONECT C22 3 C17 C21 H221 CONECT C23 3 C20 N24 N25 CONECT N24 2 C23 H241 CONECT N25 3 C23 H251 H252 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 N11 C26 H271 H272 CONECT C28 4 N7 C29 H281 H282 CONECT C29 3 C28 O30 O31 CONECT O30 2 C29 H301 CONECT O31 1 C29 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 N7 CONECT H81 1 C8 CONECT H121 1 C12 CONECT H151 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 N24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 O30 END HET MEL 62 HETSYN MEL MELAGATRAN (ASTRA-ZENECA) HETNAM MEL [((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL}AMINO) HETNAM 2 MEL CARBONYL]AZETIDINYL}-1-CYCLOHEXYL-2-OXOETHYL)AMINO]ACET HETNAM 3 MEL IC ACID FORMUL MEL C22 H31 N5 O4 RESIDUE MEN 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE2 HD2 CONECT CE2 4 ND2 HE21 HE22 HE23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 ND2 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HXT 1 OXT END HET MEN 20 HETNAM MEN N-METHYL ASPARAGINE FORMUL MEN C5 H10 N2 O3 RESIDUE MEO 2 END HET MEO 2 HETNAM MEO OXYGENS BOUND TO MET SD FORMUL MEO O2 RESIDUE MEP 42 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C3M C2' H3' CONECT C3M 4 C3' HO3' H3T2 H3T3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' HA'1 HA'2 HA'3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 C3M CONECT H3T2 1 C3M CONECT H3T3 1 C3M CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' END HET MEP 42 HETNAM MEP PHOSPHORIC ACID MONO-[4-METHOXY-3-METHYL-5-(5-METHYL-2, HETNAM 2 MEP 4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN HETNAM 3 MEP -2-YLMETHYL] ESTER FORMUL MEP C12 H19 N2 O8 P1 RESIDUE MEQ 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD CE HE21 CONECT CE 4 NE2 HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MEQ 23 HETNAM MEQ N5-METHYLGLUTAMINE FORMUL MEQ C6 H12 N2 O3 RESIDUE MER 54 CONECT C7 3 C6 O7 O71 CONECT C2 4 C3 S21 C1 HC2 CONECT C6 4 C7 C5 C61 HC6 CONECT C5 4 C6 N4 C1 HC5 CONECT C3 3 C2 N4 C31 CONECT O7 1 C7 CONECT C61 4 C6 O62 C62 HC16 CONECT O62 2 C61 HO26 CONECT C62 4 C61 H621 H622 H623 CONECT N4 2 C5 C3 CONECT C31 3 C3 O31 O32 CONECT O31 1 C31 CONECT O32 2 C31 HO23 CONECT S21 2 C2 C1A CONECT C1A 4 S21 C4A C2A HCA1 CONECT C4A 4 C1A C5A H4A1 H4A2 CONECT C5A 4 C4A N3A C6A HCA5 CONECT C1 4 C2 C5 C11 HC1 CONECT N3A 3 C5A C2A HNA3 CONECT C11 4 C1 H111 H112 H113 CONECT C2A 4 C1A N3A H2A1 H2A2 CONECT C6A 3 C5A N7A O6A CONECT N7A 3 C6A C8A C9A CONECT O6A 1 C6A CONECT C8A 4 N7A H8A1 H8A2 H8A3 CONECT C9A 4 N7A H9A1 H9A2 H9A3 CONECT O71 2 C7 HO' CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC16 1 C61 CONECT HO26 1 O62 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT HO23 1 O32 CONECT HCA1 1 C1A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HCA5 1 C5A CONECT HC1 1 C1 CONECT HNA3 1 N3A CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A3 1 C9A CONECT HO' 1 O71 END HET MER 54 HETSYN MER MEROPENEM; MERREM; MERONEM HETNAM MER (1R,5S,6S)-2-[(3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN HETNAM 2 MER -3-YLTHIO]-6-[(R)-1-HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM HETNAM 3 MER -3-CARBOXYLIC ACID FORMUL MER C17 H27 N3 O6 S1 RESIDUE MES 25 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 4 C3 C5 C7 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 S H81 H82 CONECT S 4 C8 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 1 S CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET MES 25 HETNAM MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID FORMUL MES C6 H13 N1 O4 S1 RESIDUE MET 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MET 20 HETNAM MET METHIONINE FORMUL MET C5 H11 N1 O2 S1 RESIDUE MEU 13 CONECT CB 4 OXT HB1 HB2 HB3 CONECT OXT 2 CB C CONECT N 3 CA H H2 CONECT CA 4 N C HA1 HA2 CONECT C 3 OXT CA O CONECT O 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA END HET MEU 13 HETNAM MEU O-METHYL-GLYCINE FORMUL MEU C3 H7 N1 O2 RESIDUE MEV 21 CONECT C8 4 O8 C2 H81 H82 CONECT O8 2 C8 HX2 CONECT C2 4 C8 C3 H21 H22 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HX CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 1 C5 CONECT C6 4 C3 H61 H62 H63 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HX2 1 O8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HX 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET MEV 21 HETNAM MEV (R)-MEVALONATE FORMUL MEV C6 H11 O4 1- RESIDUE MEZ 15 CONECT O4 1 C5 CONECT C5 3 O4 O3 C3 CONECT O3 2 C5 HO3 CONECT C3 3 C5 C4 C2 CONECT C4 4 C3 H41 H42 H43 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H2 1 C2 CONECT HO1 1 O1 END HET MEZ 15 HETSYN MEZ MESACONIC ACID, MESACONATE HETNAM MEZ (2E)-2-METHYLBUT-2-ENEDIOIC ACID FORMUL MEZ C5 H6 O4 RESIDUE MF2 49 CONECT C2 4 C3 N1 H21 H22 CONECT C3 4 C2 O4 C8 H3 CONECT O4 2 C3 C5 CONECT C7 4 C5 H71 H72 H73 CONECT C8 4 C3 H81 H82 H83 CONECT C9 4 C10 N1 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N1 3 C2 C9 C6 CONECT C5 4 O4 C7 C6 H5 CONECT C6 4 N1 C5 H61 H62 CONECT N17 3 C16 C18 HNH CONECT C18 3 N17 O19 H18 CONECT O19 1 C18 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HNH 1 N17 CONECT H18 1 C18 END HET MF2 49 HETSYN MF2 MF268 HETNAM MF2 CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE FORMUL MF2 C15 H30 N2 O2 RESIDUE MF3 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD FZ1 FZ2 FZ3 CONECT OXT 2 C HXT CONECT FZ1 1 CE CONECT FZ2 1 CE CONECT FZ3 1 CE CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET MF3 20 HETSYN MF3 TRIFLUOROMETHIONINE HETNAM MF3 2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BUTYRIC ACID FORMUL MF3 C5 H8 F3 N1 O2 S1 RESIDUE MF4 5 CONECT MG 4 F1 F2 F3 F4 CONECT F1 1 MG CONECT F2 1 MG CONECT F3 1 MG CONECT F4 1 MG END HET MF4 5 HETSYN MF4 MAGNESIUMTETRAFLUORIDE HETNAM MF4 TETRAFLUOROMAGNESATE(2-) FORMUL MF4 F4 Mg1 2- RESIDUE MFA 26 CONECT C1 4 O1 C2 O5 H1 CONECT CM 4 O1 HM1 HM2 HM3 CONECT O1 2 C1 CM CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT H1 1 C1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET MFA 26 HETNAM MFA ALPHA-L-1-METHYL-FUCOSE FORMUL MFA C7 H14 O5 RESIDUE MFB 26 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 CM CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT CM 4 O1 HM1 HM2 HM3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MFB 26 HETNAM MFB BETA-L-METHYL-FUCOSE FORMUL MFB C7 H14 O5 RESIDUE MFC 40 CONECT N 3 CA1 H HN2 CONECT CA1 4 N CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HG1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 F CZ CONECT F 1 CE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HXT 1 OXT END HET MFC 40 HETNAM MFC 5-[1-(3-FLUORO-4-HYDROXY-PHENYL)-METH-(Z)-YLIDENE]-3,5- HETNAM 2 MFC DIHYDRO-IMIDAZOL-4-ONE FORMUL MFC C15 H16 F1 N3 O5 RESIDUE MFD 53 CONECT N3 3 C3 HN31 HN32 CONECT C2 4 C1 C3 CM2 H2 CONECT C1 3 C2 O1 OXT CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C3 4 N3 C2 C4 H3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 CM6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT C' 4 C9 C1' H'1 H'2 CONECT C9 4 C' C8 O9 H9 CONECT C8 4 C7 C9 CM8 H8 CONECT C4' 3 C3' C5' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C' C2' C6' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C4' C6' H5' CONECT O9 2 C9 CM9 CONECT CM9 4 O9 HM91 HM92 HM93 CONECT CM8 4 C8 HM81 HM82 HM83 CONECT CM6 4 C6 HM61 HM62 HM63 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2 1 C2 CONECT HXT 1 OXT CONECT H3 1 C3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H9 1 C9 CONECT H8 1 C8 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 END HET MFD 53 HETNAM MFD (2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL-10-PHEN HETNAM 2 MFD YLDECA-4,6-DIENOIC ACID FORMUL MFD C20 H29 N1 O3 RESIDUE MFM 37 CONECT C4 3 C3 C5 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL1 C1 CONECT CL1 1 C2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 O1 C8 CONECT O1 2 C7 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 O1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C14 S1 CONECT C14 3 C12 O2 N1 CONECT O2 1 C14 CONECT S1 2 C12 C13 CONECT C13 3 S1 S2 N1 CONECT S2 1 C13 CONECT N1 3 C14 C13 C15 CONECT C15 4 N1 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O4 O3 CONECT O4 1 C17 CONECT O3 2 C17 HO3 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO3 1 O3 END HET MFM 37 HETNAM MFM (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO HETNAM 2 MFM -2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID FORMUL MFM C17 H12 Cl1 N1 O4 S2 RESIDUE MFN 99 CONECT C1 4 C2 N1 H11A H12A CONECT O1 2 C2 C5 CONECT C2 3 C1 O1 C3 CONECT O2 2 C9 C13 CONECT C3 3 C2 C4 H3 CONECT O3 1 C16 CONECT C4 3 C3 C5 C13 CONECT O4 1 C20 CONECT C5 3 O1 C4 H5 CONECT O5 2 C20 HO5 CONECT C6 3 C12 C11 C7 CONECT N3 3 C21 C19 HN3 CONECT C21 3 N3 O6 C22 CONECT O6 1 C21 CONECT C22 4 C21 C14 H221 H222 CONECT C14 4 C22 C23 H141 H142 CONECT C23 4 C14 C24 N4 H23 CONECT C24 3 C23 O7 O8 CONECT O7 2 C24 HO7 CONECT O8 1 C24 CONECT N4 3 C23 C25 HN4 CONECT C25 3 N4 O9 C26 CONECT O9 1 C25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C33 H282 CONECT C29 3 C28 O10 O11 CONECT O10 2 C29 HO10 CONECT O11 1 C29 CONECT C19 4 N3 C20 C18 H19 CONECT C20 3 O4 O5 C19 CONECT C16 3 O3 C17 N2 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C19 C17 H181 H182 CONECT N2 3 C16 C15 HN2 CONECT C15 4 N2 C12 H151 H152 CONECT C12 4 C6 C15 H121 H122 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 O2 C10 C8 CONECT C13 4 O2 C4 H131 H132 CONECT N1 3 C1 C35 HN11 CONECT O12 2 C30 H12 CONECT C30 3 O12 O13 C31 CONECT O13 1 C30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C28 C32 C34 H33 CONECT C34 3 C33 O14 O15 CONECT O14 1 C34 CONECT O15 2 C34 H15 CONECT C35 3 N1 O16 H35 CONECT O16 1 C35 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT HN3 1 N3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H23 1 C23 CONECT HO7 1 O7 CONECT HN4 1 N4 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H282 1 C28 CONECT HO10 1 O10 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN11 1 N1 CONECT H12 1 O12 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H15 1 O15 CONECT H35 1 C35 END HET MFN 99 HETNAM MFN N-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMMA-GLUTAMYL-N-{2-[4- HETNAM 2 MFN ({5-[(FORMYLAMINO)METHYL]-3-FURYL}METHOXY)PHENYL]ETHYL} HETNAM 3 MFN -D-GLUTAMINE FORMUL MFN C35 H44 N4 O16 RESIDUE MFP 60 CONECT C22 3 C21 C23 H22 CONECT C1 3 N2 N6 H1 CONECT C5 3 C4 N6 N19 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 N7 CONECT C11 3 C10 C12 C15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 BR CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 2 C16 N18 CONECT C16 4 C17 N7 H161 H162 CONECT C13 3 C8 C12 H13 CONECT C15 4 C11 H151 H152 H153 CONECT C20 3 N19 C21 C25 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 C16 CONECT BR 1 C9 CONECT N18 1 C17 CONECT N19 3 C5 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C24 O26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C23 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C31 C32 CONECT C31 4 N30 H311 H312 H313 CONECT C32 4 N30 H321 H322 H323 CONECT O33 2 C28 H33 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 O33 END HET MFP 60 HETNAM MFP ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO HETNAM 2 MFP )-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO HETNAM 3 MFP )ACETONITRILE FORMUL MFP C24 H27 Br1 N6 O2 RESIDUE MFQ 60 CONECT C22 3 C21 C23 H22 CONECT C1 3 N2 N6 H1L CONECT C5 3 C4 N6 N19 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 N7 CONECT C11 3 C10 C12 C15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 BR CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 2 C16 N18 CONECT C16 4 C17 N7 H161 H162 CONECT C13 3 C8 C12 H13 CONECT C15 4 C11 H151 H152 H153 CONECT C20 3 N19 C21 C25 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 C16 CONECT BR 1 C9 CONECT N18 1 C17 CONECT N19 3 C5 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C24 O26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C23 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C31 C32 CONECT C31 4 N30 H311 H312 H313 CONECT C32 4 N30 H321 H322 H323 CONECT O33 2 C28 H33 CONECT H22 1 C22 CONECT H1L 1 C1 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 O33 END HET MFQ 60 HETNAM MFQ ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO HETNAM 2 MFQ )-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO HETNAM 3 MFQ )ACETONITRILE FORMUL MFQ C24 H27 Br1 N6 O2 RESIDUE MFU 26 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 CM CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT CM 4 O1 HM1 HM2 HM3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MFU 26 HETNAM MFU ALPHA-L-METHYL-FUCOSE FORMUL MFU C7 H14 O5 RESIDUE MG 1 END HET MG 1 HETNAM MG MAGNESIUM ION FORMUL MG Mg1 2+ RESIDUE MG1 40 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H21 1 N2 CONECT H22 1 N2 END HET MG1 40 HETNAM MG1 2'-DEOXY-1-METHYLGUANOSINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL MG1 C11 H16 N5 O7 P1 RESIDUE MG7 37 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 C5 CN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT CN7 4 N7 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H71 1 CN7 CONECT H72 1 CN7 CONECT H73 1 CN7 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET MG7 37 HETNAM MG7 7-METHYLGUANOSINE FORMUL MG7 C11 H16 N5 O5 1+ RESIDUE MG8 53 CONECT C1 4 C2 H11A H12A H13A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 O8 N CONECT O8 1 C8 CONECT N 3 C8 C9 C15 CONECT C9 4 N C10 H91 H92 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HO13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 N H151 H152 H153 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET MG8 53 HETSYN MG8 MEGA 8, N-(D-GLUCITYL)-N-METHYLOCTANAMIDE HETNAM MG8 N-OCTANOYL-N-METHYLGLUCAMINE FORMUL MG8 C15 H31 N1 O6 RESIDUE MGA 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MGA 27 HETNAM MGA BETA-METHYL-D-GALACTOSIDE FORMUL MGA C7 H14 O6 RESIDUE MGB 25 CONECT N1 3 C3 H11 H12 CONECT N2 2 C3 H21 CONECT C3 3 N1 N2 N4 CONECT N4 3 C3 N5 H41 CONECT N5 2 N4 C6 CONECT C6 3 N5 C7 H61 CONECT C7 3 C6 C8 N9 CONECT C8 4 C7 H81 H82 H83 CONECT N9 2 C7 N10 CONECT N10 3 N9 C11 H101 CONECT C11 3 N10 N12 N13 CONECT N12 2 C11 H121 CONECT N13 3 C11 H131 H132 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H41 1 N4 CONECT H61 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H101 1 N10 CONECT H121 1 N12 CONECT H131 1 N13 CONECT H132 1 N13 END HET MGB 25 HETNAM MGB METHYLGLYOXAL BIS-(GUANYLHYDRAZONE) FORMUL MGB C5 H12 N8 RESIDUE MGC 33 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 CM CONECT CM 4 O1 HM1 HM2 HM3 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET MGC 33 HETNAM MGC ALPHA-METHYL-N-ACETYL-D-GALACTOSAMINE FORMUL MGC C9 H17 N1 O6 RESIDUE MGD 73 CONECT PB 4 O1B O2B O3B O5' CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PA CONECT O3A 2 PA C10 CONECT PA 4 O3B O3A O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PB C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 O3A C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 C23 CONECT C12 3 C11 S12 C13 CONECT S12 2 C12 H12 CONECT C13 3 C12 S13 C14 CONECT S13 2 C13 H13 CONECT C14 4 C13 N15 C23 H14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 O17 N18 CONECT O17 1 C17 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 N19 N20 CONECT N19 3 C19 H191 H192 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 N22 CONECT N22 3 C21 C23 H22 CONECT C23 4 O11 C14 N22 H23 CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 S12 CONECT H13 1 S13 CONECT H14 1 C14 CONECT H15 1 N15 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 N22 CONECT H23 1 C23 END HET MGD 73 HETSYN MGD MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE HETNAM MGD 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-O HETNAM 2 MGD XA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEO HETNAM 3 MGD TIDE FORMUL MGD C20 H26 N10 O13 P2 S2 RESIDUE MGE 120 CONECT C1A 3 C2A O1A O1G CONECT C2A 4 C1A C3A H2A1 H2A2 CONECT C3A 4 C2A C4A H3A1 H3A2 CONECT C4A 4 C3A C5A H4A1 H4A2 CONECT C5A 4 C4A C6A H5A1 H5A2 CONECT C6A 4 C5A C7A H6A1 H6A2 CONECT C7A 4 C6A C8A H7A1 H7A2 CONECT C8A 4 C7A C9A H8A1 H8A2 CONECT C9A 4 C8A CAA H9A1 H9A2 CONECT CAA 4 C9A CBA H101 H102 CONECT CBA 4 CAA CCA H111 H112 CONECT CCA 4 CBA CDA H121 H122 CONECT CDA 4 CCA H131 H132 H133 CONECT O1A 1 C1A CONECT C1B 3 C2B O1B O2G CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B C7B H6B1 H6B2 CONECT C7B 4 C6B C8B H7B1 H7B2 CONECT C8B 4 C7B C9B H8B1 H8B2 CONECT C9B 4 C8B CAB H9B1 H9B2 CONECT CAB 4 C9B CBB H201 H202 CONECT CBB 4 CAB CCB H211 H212 CONECT CCB 4 CBB CDB H221 H222 CONECT CDB 4 CCB CEB H231 H232 CONECT CEB 4 CDB CFB H241 H242 CONECT CFB 4 CEB CGB H251 H252 CONECT CGB 4 CFB H261 H262 H263 CONECT O1B 1 C1B CONECT O1G 2 C1A C1G CONECT C1G 4 O1G C2G H1G1 H1G2 CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C1B C2G CONECT C3G 4 C2G O3G H3G1 H3G2 CONECT O3G 2 C3G C1D CONECT C1D 4 O3G C2D O6D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D H4 CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D H3 CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C4D H2 CONECT C5D 4 C4D C6D O6D H5D CONECT O5D 2 C6D H1 CONECT C6D 4 C5D O5D H6D1 H6D2 CONECT O6D 2 C1D C5D CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H101 1 CAA CONECT H102 1 CAA CONECT H111 1 CBA CONECT H112 1 CBA CONECT H121 1 CCA CONECT H122 1 CCA CONECT H131 1 CDA CONECT H132 1 CDA CONECT H133 1 CDA CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H201 1 CAB CONECT H202 1 CAB CONECT H211 1 CBB CONECT H212 1 CBB CONECT H221 1 CCB CONECT H222 1 CCB CONECT H231 1 CDB CONECT H232 1 CDB CONECT H241 1 CEB CONECT H242 1 CEB CONECT H251 1 CFB CONECT H252 1 CFB CONECT H261 1 CGB CONECT H262 1 CGB CONECT H263 1 CGB CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2G 1 C2G CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H4 1 O2D CONECT H3D 1 C3D CONECT H3 1 O3D CONECT H4D 1 C4D CONECT H2 1 O4D CONECT H5D 1 C5D CONECT H1 1 O5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D END HET MGE 120 HETSYN MGE MONOGALACTOSYL-DIACYLGLYCEROL HETNAM MGE (1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)ME HETNAM 2 MGE THYL]ETHYL PALMITATE FORMUL MGE C38 H72 O10 RESIDUE MGF 4 CONECT F1 1 MG CONECT MG 3 F1 F2 F3 CONECT F2 1 MG CONECT F3 1 MG END HET MGF 4 HETNAM MGF TRIFLUOROMAGNESATE FORMUL MGF F3 Mg1 1- RESIDUE MGG 35 CONECT N 3 CA C3 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C3 3 N O3 C2 CONECT O3 1 C3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O12 O1 CONECT O12 1 C1 CONECT O1 2 C1 H1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 O1 CONECT HXT 1 OXT END HET MGG 35 HETSYN MGG D-ARGININE WITH 3-OXO-PROPIONIC ACID MODIFICATION HETNAM MGG 2-(2-CARBOXY-ACETYLAMINO)-5-GUANIDINO-PENTANOIC ACID FORMUL MGG C9 H17 N4 O5 1+ RESIDUE MGL 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MGL 27 HETNAM MGL O1-METHYL-GLUCOSE FORMUL MGL C7 H14 O6 RESIDUE MGM 66 CONECT C20 4 C18 H201 H202 H203 CONECT C19 4 C18 H191 H192 H193 CONECT C18 3 C20 C19 C17 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 4 C16 C13 H151 H152 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 HC91 HC92 CONECT C8 3 C9 C10 C7 CONECT C10 4 C8 H101 H102 H103 CONECT C7 3 C8 C6 HC7 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 N3 HC51 HC52 CONECT N3 3 C5 C4 C2 CONECT C4 4 N3 HC41 HC42 HC43 CONECT C2 4 N3 C1 HC21 HC22 CONECT C1 4 C2 O1 HC11 HC12 CONECT O1 2 C1 PA CONECT PA 4 O1 O1A O3A O2A CONECT O1A 2 PA H1AO CONECT O3A 2 PA PB CONECT O2A 1 PA CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1BO CONECT O2B 2 PB H2BO CONECT O3B 1 PB CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC7 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H1AO 1 O1A CONECT H1BO 1 O1B CONECT H2BO 1 O2B END HET MGM 66 HETSYN MGM 3-AZAGERANYLGERANYL DIPHOSPHATE HETNAM MGM 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL HETNAM 2 MGM -DIPHOSPHATE FORMUL MGM C19 H37 N1 O7 P2 RESIDUE MGN 23 CONECT N 3 CA H H2 CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG HB11 HB12 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HN21 HN22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 NE2 CONECT HN22 1 NE2 CONECT HXT 1 OXT END HET MGN 23 HETNAM MGN 2-METHYL-GLUTAMINE FORMUL MGN C6 H12 N2 O3 RESIDUE MGO 53 CONECT OAJ 2 PBE HAJ CONECT PBE 4 OAJ OAD OAI OAS CONECT OAD 2 PBE HAD CONECT OAI 1 PBE CONECT OAS 2 PBE PBG CONECT PBG 4 OAS OAL OAF OAT CONECT OAL 2 PBG HAL CONECT OAF 1 PBG CONECT OAT 2 PBG PBF CONECT PBF 4 OAT OAK OAE O5' CONECT OAK 2 PBF HAK CONECT OAE 1 PBF CONECT O5' 2 PBF C5' CONECT C5' 4 O5' C4' H51 H52 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3 CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2 CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' NBC H1 CONECT NBC 3 C1' CAN CAW CONECT CAN 3 NBC NBD HAN CONECT NBD 3 CAN CAA CAX CONECT CAA 4 NBD HAA1 HAA2 HAA3 CONECT CAX 3 NBD CAW CAV CONECT CAW 3 NBC CAX CAM CONECT CAM 3 CAW CAU HAM CONECT CAU 3 CAM NAB NAP CONECT NAB 3 CAU HAB1 HAB2 CONECT NAP 3 CAU CAV HAP CONECT CAV 3 CAX NAP OAC CONECT OAC 1 CAV CONECT HAJ 1 OAJ CONECT HAD 1 OAD CONECT HAL 1 OAL CONECT HAK 1 OAK CONECT H51 1 C5' CONECT H52 1 C5' CONECT H4 1 C4' CONECT H3 1 C3' CONECT H1 1 C1' CONECT HA 1 O3' CONECT H2 1 C2' CONECT HB 1 O2' CONECT HAN 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAP 1 NAP END HET MGO 53 HETNAM MGO [[(2R,3S,4R,5R)-5-(6-AMINO-3-METHYL-4-OXO-5H-IMIDAZO[4, HETNAM 2 MGO 5-C]PYRIDIN-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHOXY-HYD HETNAM 3 MGO ROXY-PHOSPHORYL] PHOSPHONO HYDROGEN PHOSPHATE FORMUL MGO C12 H20 N4 O14 P3 1+ RESIDUE MGP 52 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PC CONECT PC 4 O3B O1C O2C O3C CONECT O1C 1 PC CONECT O2C 2 PC HOC2 CONECT O3C 2 PC HOC3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HC71 HC72 HC73 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HC71 1 CM7 CONECT HC72 1 CM7 CONECT HC73 1 CM7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MGP 52 HETNAM MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE FORMUL MGP C11 H19 N5 O14 P3 1+ RESIDUE MGQ 52 CONECT CAK 3 CAI CAU HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAL HAJ CONECT CAL 3 CAJ CAU HAL CONECT CAU 3 CAK CAL CAO CONECT CAO 4 CAU N7 HAO1 HAO2 CONECT N7 3 CAO C8 C5 CONECT C8 3 N7 N9 H8 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PBE CONECT PBE 4 O5' OP2 OP3 OP1 CONECT OP2 2 PBE HOP2 CONECT OP3 2 PBE HOP3 CONECT OP1 1 PBE CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET MGQ 52 HETNAM MGQ 7-BENZYL GUANINE MONOPHOSPHATE FORMUL MGQ C17 H21 N5 O8 P1 1+ RESIDUE MGR 50 CONECT C1 3 C2 C8 C14 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C2 C6 H71 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT C14 3 C1 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 N3 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C22 4 N2 H221 H222 H223 CONECT C23 4 N2 H231 H232 H233 CONECT C24 4 N3 H241 H242 H243 CONECT C25 4 N3 H251 H252 H253 CONECT N2 3 C11 C22 C23 CONECT N3 3 C17 C24 C25 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET MGR 50 HETNAM MGR MALACHITE GREEN FORMUL MGR C23 H25 N2 1+ RESIDUE MGS 43 CONECT C1 4 O1 C2 O5 HC1 CONECT O1 2 C1 C7 CONECT C7 4 O1 HC71 HC72 HC73 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 C8 CONECT C8 4 O2 HC81 HC82 HC83 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C5 HC4 CONECT N4 3 C4 C9 HN4 CONECT C9 3 N4 O9 C10 CONECT O9 1 C9 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT C12 4 O12 C11 H121 H122 CONECT O12 2 C12 HO12 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 O10 HC10 CONECT O10 2 C10 HO10 CONECT HC1 1 C1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC2 1 C2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HN4 1 N4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC10 1 C10 CONECT HO10 1 O10 END HET MGS 43 HETNAM MGS 1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOXY HETNAM 2 MGS -ALPHA-D-MANNOPYRANOSIDE FORMUL MGS C12 H23 N1 O7 RESIDUE MGT 53 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 4 N9 N7 H81 H82 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HM71 HM72 HM73 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H81 1 C8 CONECT H82 1 C8 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MGT 53 HETNAM MGT 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE FORMUL MGT C11 H20 N5 O14 P3 RESIDUE MGU 77 CONECT C1 4 C2 O5 O1 HC1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 C8 CONECT C8 4 O2 HC81 HC82 HC83 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C5 HC4 CONECT N4 3 C4 C9 HN4 CONECT C9 3 N4 O9 C10 CONECT O9 1 C9 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT C12 4 O12 C11 H121 H122 CONECT O12 2 C12 HO12 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 O10 HC10 CONECT O10 2 C10 HO10 CONECT C21 4 C22 O21 O25 HC21 CONECT O1 2 C1 C22 CONECT C27 4 O21 H271 H272 H273 CONECT C22 4 C21 O1 C23 HC22 CONECT O21 2 C21 C27 CONECT C23 4 C22 O23 C24 HC23 CONECT O23 2 C23 HO23 CONECT C24 4 C23 N24 C25 HC24 CONECT N24 3 C24 C29 HN24 CONECT C29 3 N24 O29 C30 CONECT O29 1 C29 CONECT C25 4 C24 O25 C26 HC25 CONECT O25 2 C21 C25 CONECT C26 4 C25 H261 H262 H263 CONECT C32 4 O32 C31 H321 H322 CONECT O32 2 C32 HO32 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C29 C31 O30 HC30 CONECT O30 2 C30 HO30 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HN4 1 N4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC10 1 C10 CONECT HO10 1 O10 CONECT HC21 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT HO23 1 O23 CONECT HC24 1 C24 CONECT HN24 1 N24 CONECT HC25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HO32 1 O32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HC30 1 C30 CONECT HO30 1 O30 END HET MGU 77 HETNAM MGU 2-O-[2-O-METHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOX HETNAM 2 MGU Y-]-ALPHA-D-MANNOPYRANOSYL-[1-O-METHYL-4-[2,4-DIHYDROXY HETNAM 3 MGU -BUTYRAMIDO]-4,6-DIDEOXY]-ALPHA-D-MANNOPYRANOSE FORMUL MGU C22 H40 N2 O13 RESIDUE MGV 52 CONECT CAK 3 CAI CAV HAK CONECT CAI 3 CAK CAU HAI CONECT CAU 3 CAI FAH CAJ CONECT FAH 1 CAU CONECT CAJ 3 CAU CAL HAJ CONECT CAL 3 CAJ CAV HAL CONECT CAV 3 CAK CAL CAO CONECT CAO 4 CAV N7 HAO1 HAO2 CONECT N7 3 CAO C8 C5 CONECT C8 3 N7 N9 H8 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' OP3 OP2 OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET MGV 52 HETNAM MGV P-FLUORO-7-BENZYL GUANINE MONOPHOSPHATE FORMUL MGV C17 H20 F1 N5 O8 P1 1+ RESIDUE MGX 12 CONECT CD 4 NE HD1 HD2 HD3 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HNH2 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HNE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HNH2 1 NH2 END HET MGX 12 HETNAM MGX 1-METHYLGUANIDINE FORMUL MGX C2 H7 N3 RESIDUE MGY 13 CONECT N 3 CA CN HN CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CN 4 N HN1 HN2 HN3 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN END HET MGY 13 HETNAM MGY N-METHYLGLYCINE FORMUL MGY C3 H7 N1 O2 RESIDUE MH2 3 CONECT MN 1 O1 CONECT O1 2 MN H2 CONECT H2 1 O1 END HET MH2 3 HETSYN MH2 [MN(OH)]+ HETNAM MH2 MANGANESE ION, 1 HYDROXYL COORDINATED FORMUL MH2 H1 Mn1 O1 2+ RESIDUE MH3 3 CONECT MN 1 O1 CONECT O1 2 MN H2 CONECT H2 1 O1 END HET MH3 3 HETSYN MH3 [MN(OH)]2+ HETNAM MH3 MANGANESE ION, 1 HYDROXYL COORDINATED FORMUL MH3 H1 Mn1 O1 3+ RESIDUE MHA 23 CONECT N1 3 C1 C3 C5 CONECT C1 4 N1 C2 HC11 HC12 CONECT C2 3 C1 O1 O2 CONECT O1 2 C2 HO1 CONECT O2 1 C2 CONECT C3 4 N1 C4 HC31 HC32 CONECT C4 3 C3 O3 O4 CONECT O3 2 C4 HO3 CONECT O4 1 C4 CONECT C5 4 N1 C6 HC51 HC52 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT N2 3 C6 HN21 HN22 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HO1 1 O1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HO3 1 O3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MHA 23 HETSYN MHA N-(2-ACETAMIDO)IMINODIACETIC ACID HETNAM MHA (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID FORMUL MHA C6 H10 N2 O5 RESIDUE MHB 31 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' CM3 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT CM3 4 C3' HM31 HM32 HM33 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET MHB 31 HETNAM MHB 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID FORMUL MHB C14 H12 N2 O3 RESIDUE MHC 34 CONECT S1 2 C2 H1 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 C11 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 N12 CONECT C11 4 N6 C10 H111 H112 CONECT N12 3 C10 C13 H12 CONECT C14 3 C9 C13 C18 CONECT C13 3 N12 C14 C15 CONECT C15 3 C13 C16 H15 CONECT C18 3 C14 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H1 1 S1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET MHC 34 HETNAM MHC 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPA HETNAM 2 MHC N-1-ONE FORMUL MHC C14 H16 N2 O1 S1 RESIDUE MHF 56 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C11 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A H8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C11 C15 CONECT C11 4 N5 N10 H111 H112 CONECT C12 3 C13 C17 C CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C 3 C12 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET MHF 56 HETNAM MHF 5,10-METHENYL-6,7,8-TRIHYDROFOLIC ACID FORMUL MHF C20 H23 N7 O6 RESIDUE MHL 26 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 OD3 CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CN 4 N HN1 HN2 HN3 CONECT OD3 2 CG HD3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HD3 1 OD3 END HET MHL 26 HETNAM MHL N-METHYL-4-HYDROXY-LEUCINE FORMUL MHL C7 H15 N1 O3 RESIDUE MHM 75 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA HMA2 HMA3 CONECT CBA 4 CAA CGA HBA HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA HO1A CONECT O2A 1 CGA CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB HBB2 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD HAD2 CONECT CBD 4 CAD CGD HBD HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD HO2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA 1 CAA CONECT HAA2 1 CAA CONECT HMA 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA 1 CBA CONECT HBA2 1 CBA CONECT HO1A 1 O1A CONECT HMB 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBB2 1 CBB CONECT HMC 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT HBC2 1 CBC CONECT HMD 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD 1 CAD CONECT HAD2 1 CAD CONECT HBD 1 CBD CONECT HBD2 1 CBD CONECT HO2D 1 O2D END HET MHM 75 HETSYN MHM MESOHEME HETNAM MHM [7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2, HETNAM 2 MHM 18-DIPORPANOTO-(2)-N21,N22,N23,N24,]IRON FORMUL MHM C34 H32 Fe1 N4 O4 2+ RESIDUE MHN 27 CONECT O1 2 C8 HO1 CONECT C8 4 O1 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C2 H41 H42 CONECT C2 4 C4 C1 C3 H2 CONECT C1 4 C2 H11 H12 H13 CONECT C3 4 C2 H31 H32 H33 CONECT HO1 1 O1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET MHN 27 HETSYN MHN METHYL HEPTANOL HETNAM MHN 6-METHYLHEPTAN-1-OL FORMUL MHN C8 H18 O1 RESIDUE MHO 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 3 CG CE OD1 CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SD CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MHO 21 HETNAM MHO S-OXYMETHIONINE FORMUL MHO C5 H11 N1 O3 S1 RESIDUE MHS 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 CM CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT CM 4 ND1 HM1 HM2 HM3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET MHS 23 HETNAM MHS N1-METHYLATED HISTIDINE FORMUL MHS C7 H11 N3 O2 RESIDUE MHZ 49 CONECT N 3 NA HN1 HN2 CONECT NA 3 N CB HNA1 CONECT CB 4 NA CC HB1 HB2 CONECT CC 4 CB CG HCC1 HCC2 CONECT CG 4 CC ND HG1 HG2 CONECT ND 3 CG CE C5' CONECT CE 4 ND HE1 HE2 HE3 CONECT C5' 4 ND C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HN1 1 N CONECT HN2 1 N CONECT HNA1 1 NA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET MHZ 49 HETNAM MHZ 5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE FORMUL MHZ C14 H24 N8 O3 RESIDUE MI2 34 CONECT C1 3 C2 C5 C16 CONECT C2 3 C1 N3 C13 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 H121 H122 H123 CONECT C13 3 C2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C1 C15 H16 CONECT C17 3 C15 N18 N19 CONECT N18 2 C17 HN18 CONECT N19 3 C17 H191 H192 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 END HET MI2 34 HETNAM MI2 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE FORMUL MI2 C16 H15 N3 RESIDUE MIA 56 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C12 HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 S10 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT S10 2 C2 C11 CONECT C11 4 S10 H111 H112 H113 CONECT C12 4 N6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET MIA 56 HETNAM MIA 2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE FORMUL MIA C16 H26 N5 O7 P1 S1 RESIDUE MIB 28 CONECT O1 1 CO CONECT CO 3 O1 CM CA CONECT CM 4 CO HM1 HM2 HM3 CONECT CA 3 CO CB HA CONECT CB 3 CA CG HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CN1 CE2 CONECT CN1 4 NE1 HN1 HN2 HN3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HN1 1 CN1 CONECT HN2 1 CN1 CONECT HN3 1 CN1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET MIB 28 HETNAM MIB (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE FORMUL MIB C13 H13 N1 O1 RESIDUE MIC 24 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 CM2 O7 C3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT O7 2 C2 HO7 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MIC 24 HETNAM MIC ALPHA-METHYLISOCITRIC ACID FORMUL MIC C7 H10 O7 RESIDUE MID 68 CONECT N1 3 C2 C6 C9 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT N7 3 C8 C20 HN7 CONECT C8 4 N7 C9 C11 H8 CONECT C9 3 N1 C8 O10 CONECT O10 1 C9 CONECT C11 4 C8 C12 H111 H112 CONECT C12 3 C11 C13 C14 CONECT C13 3 C12 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 C35 CONECT N18 3 C19 S22 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 3 N7 C19 O21 CONECT O21 1 C20 CONECT S22 4 N18 O23 O24 C26 CONECT O23 1 S22 CONECT O24 1 S22 CONECT C25 3 C26 C30 H25 CONECT C26 3 S22 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 C34 CONECT C30 3 C25 C29 H30 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 3 C17 N36 N37 CONECT N36 2 C35 H36 CONECT N37 3 C35 H371 H372 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 END HET MID 68 HETNAM MID N==ALPHA==(2-NAPHTHYL-SULFONYL-GLYCYL)-PARA-AMIDINOPHEN HETNAM 2 MID YL-ALANYL-PIPERIDINE FORMUL MID C27 H31 N5 O4 S1 RESIDUE MIK 36 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT NZ 2 CE CI1 CONECT CI1 3 NZ CI2 NI1 CONECT CI2 3 CI1 CI3 CI6 CONECT NI1 3 CI1 HI1 HN1 CONECT CI3 3 CI2 CI4 HI3 CONECT CI4 3 CI3 NI2 HI4 CONECT NI2 2 CI4 CI5 CONECT CI5 3 NI2 CI6 HI5 CONECT CI6 3 CI2 CI5 HI6 CONECT OXT 2 C HXT CONECT H1 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HI1 1 NI1 CONECT HI3 1 CI3 CONECT HI4 1 CI4 CONECT HI5 1 CI5 CONECT HI6 1 CI6 CONECT HXT 1 OXT CONECT HN1 1 NI1 END HET MIK 36 HETNAM MIK METHYL ISONICOTINIMIDATE LYSINE FORMUL MIK C12 H18 N4 O2 RESIDUE MIL 25 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C2A N3 CONECT C4 3 C5 O4 N3 CONECT C5 3 C4 C6 C5A CONECT C6 3 C1 C5 H6 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C5A 2 C5 N5A CONECT C1' 3 C1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' N4' H3' CONECT C5' 3 C6' N4' H5' CONECT C6' 3 C1' C5' H6' CONECT O4 1 C4 CONECT N3 3 C2 C4 HN3 CONECT N5A 1 C5A CONECT N4' 2 C3' C5' CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN3 1 N3 END HET MIL 25 HETNAM MIL MILRINONE FORMUL MIL C12 H9 N3 O1 RESIDUE MIM 95 CONECT CIB 4 CBB HIB1 HIB2 HIB3 CONECT NGB 2 CBB CDB CONECT CBB 3 CIB NGB NAB CONECT NAB 3 CBB CEB C9B CONECT CEB 3 NAB CDB HEB CONECT CDB 3 NGB CEB HDB CONECT C9B 4 NAB C8B H9B1 H9B2 CONECT C8B 4 C9B C7B H8B1 H8B2 CONECT C7B 4 C8B C6B H7B1 H7B2 CONECT C6B 4 C7B C3B H6B1 H6B2 CONECT C3B 3 C6B C2B C4B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 C2B C0B H1B CONECT C0B 3 C1B C5B CAB CONECT C5B 3 C0B C4B H5B CONECT C4B 3 C3B C5B H4B CONECT CAB 4 C0B CB HAB1 HAB2 CONECT CB 3 CAB OB NS CONECT OB 1 CB CONECT NS 3 CB CAS HNS CONECT CAS 4 NS CS CBS HAS CONECT CS 3 CAS OS NK CONECT OS 1 CS CONECT CBS 4 CAS OGS HBS1 HBS2 CONECT OGS 2 CBS HOGS CONECT NK 3 CS CAK HNK CONECT CAK 4 NK CK CBK HAK CONECT CK 3 CAK OK NY CONECT OK 1 CK CONECT CBK 4 CAK CGK HBK1 HBK2 CONECT CGK 4 CBK CDK HGK1 HGK2 CONECT CDK 4 CGK CEK HDK1 HDK2 CONECT CEK 4 CDK NZK HEK1 HEK2 CONECT NZK 3 CEK HNZ1 HNZ2 CONECT NY 3 CK CAY HNY CONECT CAY 4 NY CBY HAY1 HAY2 CONECT CBY 4 CAY CGY HBY1 HBY2 CONECT CGY 4 CBY CKY CDY HGY CONECT CKY 4 CGY CHY HKY1 HKY2 CONECT CHY 4 CKY CZY HHY1 HHY2 CONECT CZY 4 CHY CEY HZY1 HZY2 CONECT CEY 4 CZY CDY HEY1 HEY2 CONECT CDY 4 CGY CEY HDY1 HDY2 CONECT HIB1 1 CIB CONECT HIB2 1 CIB CONECT HIB3 1 CIB CONECT HEB 1 CEB CONECT HDB 1 CDB CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HNS 1 NS CONECT HAS 1 CAS CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HOGS 1 OGS CONECT HNK 1 NK CONECT HAK 1 CAK CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HGK1 1 CGK CONECT HGK2 1 CGK CONECT HDK1 1 CDK CONECT HDK2 1 CDK CONECT HEK1 1 CEK CONECT HEK2 1 CEK CONECT HNZ1 1 NZK CONECT HNZ2 1 NZK CONECT HNY 1 NY CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HGY 1 CGY CONECT HKY1 1 CKY CONECT HKY2 1 CKY CONECT HHY1 1 CHY CONECT HHY2 1 CHY CONECT HZY1 1 CZY CONECT HZY2 1 CZY CONECT HEY1 1 CEY CONECT HEY2 1 CEY CONECT HDY1 1 CDY CONECT HDY2 1 CDY END HET MIM 95 HETNAM MIM [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PH HETNAM 2 MIM ENYL]ACETYL]-SERYL]-LYSINYL]-AMINE FORMUL MIM C33 H52 N6 O4 RESIDUE MIN 62 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C4 N7 H71 H72 CONECT N7 3 C7 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 N9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N9 H121 H122 CONECT N9 3 C9 C12 C13 CONECT C13 3 N9 O13 C15 CONECT O13 1 C13 CONECT C14 4 N13 H141 H142 H143 CONECT N13 3 C14 C15 HN3 CONECT C15 4 C13 N13 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN3 1 N13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET MIN 62 HETNAM MIN METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE FORMUL MIN C22 H34 N4 O2 RESIDUE MIP 17 CONECT P 4 OA1 O3 O2B OA2 CONECT OA1 2 P HOA CONECT O3 1 P CONECT O2B 2 P C2B CONECT C2B 4 O2B C1B C3B H2B CONECT C1B 4 C2B H1B1 H1B2 H1B3 CONECT C3B 4 C2B H3B1 H3B2 H3B3 CONECT HOA 1 OA1 CONECT H2B 1 C2B CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3B3 1 C3B CONECT OA2 2 P HOA2 CONECT HOA2 1 OA2 END HET MIP 17 HETNAM MIP MONOISOPROPYL ESTER PHOSPHONIC ACID FORMUL MIP C3 H9 O4 P1 RESIDUE MIS 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB P CONECT P 4 OG O1P O2P O3P CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 C3 H1 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HOP1 1 O1P CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HXT 1 OXT END HET MIS 28 HETNAM MIS MONOISOPROPYLPHOSPHORYLSERINE FORMUL MIS C6 H14 N1 O6 P1 RESIDUE MIT 71 CONECT C1 3 C2 C10 S11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C23 H7 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 C1 C5 N9 CONECT S11 4 C1 N12 O24 O25 CONECT N12 3 S11 C13 HN2 CONECT C13 4 N12 C14 C16 H13 CONECT C14 3 C13 O15 N26 CONECT O15 1 C14 CONECT C16 4 C13 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 HN19 CONECT C20 3 N19 N21 N22 CONECT N21 2 C20 HN1 CONECT N22 3 C20 HN21 HN22 CONECT C23 4 C7 H231 H232 H233 CONECT O24 1 S11 CONECT O25 1 S11 CONECT N26 3 C14 C27 C31 CONECT C27 4 N26 C28 C32 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C35 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT C32 3 C27 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 HO3 CONECT C35 4 C29 H351 H352 H353 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT HN2 1 N12 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN19 1 N19 CONECT HN1 1 N21 CONECT HN21 1 N22 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO3 1 O34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET MIT 71 HETSYN MIT MD-805; MITSUBISHI INHIBITOR HETNAM MIT ARGATROBAN FORMUL MIT C23 H36 N6 O5 S1 RESIDUE MIU 66 CONECT C1 3 S11 C2 C10 CONECT S11 4 C1 N12 O24 O25 CONECT N12 3 S11 C13 H12 CONECT C13 4 N12 C14 C16 H13 CONECT O24 1 S11 CONECT O25 1 S11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 F61 F1 F6 CONECT F61 1 C6 CONECT F1 1 C6 CONECT F6 1 C6 CONECT C10 3 C1 C5 H10 CONECT C14 3 C13 O15 N26 CONECT O15 1 C14 CONECT N26 3 C14 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT C32 4 N29 C33 H321 H322 CONECT C16 4 C13 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 N22 CONECT N21 3 C20 H211 H212 CONECT N22 3 C20 H221 H222 CONECT C33 4 C32 C8 H331 H332 CONECT C8 4 C33 N9 H8C1 H8C2 CONECT N9 3 C8 H9N1 H9N2 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9N1 1 N9 CONECT H9N2 1 N9 END HET MIU 66 HETSYN MIU L-ARGININE TEMPLATE INHIBITOR CS107 HETNAM MIU N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4 HETNAM 2 MIU -[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BEN HETNAM 3 MIU ZENESULFONAMIDE FORMUL MIU C20 H32 F3 N7 O3 S1 RESIDUE MIX 60 CONECT OAC 2 CAK HAC CONECT CAK 4 OAC CAM HAK1 HAK2 CONECT CAM 4 CAK NAS HAM1 HAM2 CONECT NAS 3 CAM CAO HAS CONECT CAO 4 NAS CAQ HAO1 HAO2 CONECT CAQ 4 CAO NAU HAQ1 HAQ2 CONECT NAU 3 CAQ CAY HAU CONECT CAY 3 NAU CAI CBE CONECT CAI 3 CAY CAJ HAI CONECT CAJ 3 CAI CAZ HAJ CONECT CBE 3 CAY CBA CBF CONECT CBA 3 CBE OAA CBC CONECT OAA 1 CBA CONECT CBC 3 CBA CAW CBD CONECT CAW 3 CBC OAE CAG CONECT OAE 2 CAW HAE CONECT CAG 3 CAW CAH HAG CONECT CAH 3 CAG CAX HAH CONECT CAX 3 CAH OAF CBD CONECT OAF 2 CAX HAF CONECT CBD 3 CBC CAX CBB CONECT CBB 3 CBD OAB CBF CONECT OAB 1 CBB CONECT CBF 3 CBE CBB CAZ CONECT CAZ 3 CAJ CBF NAV CONECT NAV 3 CAZ CAR HAV CONECT CAR 4 NAV CAP HAR1 HAR2 CONECT CAP 4 CAR NAT HAP1 HAP2 CONECT NAT 3 CAP CAN HAT CONECT CAN 4 NAT CAL HAN1 HAN2 CONECT CAL 4 CAN OAD HAL1 HAL2 CONECT OAD 2 CAL HAD CONECT HAC 1 OAC CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAS 1 NAS CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAU 1 NAU CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAE 1 OAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAF 1 OAF CONECT HAV 1 NAV CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAT 1 NAT CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAD 1 OAD END HET MIX 60 HETSYN MIX MITOXANTRONE, 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL HETSYN 2 MIX )AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE HETNAM MIX 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}A HETNAM 2 MIX MINO)-9,10-ANTHRACENEDIONE FORMUL MIX C22 H28 N4 O6 RESIDUE MIY 60 CONECT O8 1 C21 CONECT C21 3 O8 N2 C2 CONECT N2 3 C21 HN21 HN22 CONECT C2 3 C21 C1 C3 CONECT C1 3 C2 O1 C18 CONECT O1 1 C1 CONECT C3 3 C2 O2 C4 CONECT O2 2 C3 HO2 CONECT C4 4 C3 N1 C5 H4 CONECT N1 3 C4 C20 C19 CONECT C20 4 N1 H201 H202 H203 CONECT C19 4 N1 H191 H192 H193 CONECT C5 4 C4 C18 C6 H5 CONECT C18 4 C1 C5 O7 C17 CONECT O7 2 C18 HO7 CONECT C17 3 C18 O6 C16 CONECT O6 2 C17 HO6 CONECT C16 3 C17 C7 C15 CONECT C7 4 C16 C6 C8 H7 CONECT C6 4 C5 C7 H61 H62 CONECT C15 3 C16 O5 C14 CONECT O5 1 C15 CONECT C14 3 C15 C9 C13 CONECT C9 3 C14 C8 C10 CONECT C8 4 C7 C9 H81 H82 CONECT C13 3 C14 O4 C12 CONECT O4 2 C13 HO4 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 N7 CONECT N7 3 C10 CN7 C71 CONECT CN7 4 N7 HN71 HN72 HN73 CONECT C71 4 N7 H711 H712 H713 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN71 1 CN7 CONECT HN72 1 CN7 CONECT HN73 1 CN7 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 END HET MIY 60 HETSYN MIY MINOCYCLINE HETNAM MIY (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TE HETNAM 2 MIY TRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTET HETNAM 3 MIY RACENE-2-CARBOXAMIDE FORMUL MIY C23 H27 N3 O7 RESIDUE MJI 76 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 P2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C31 CONECT C31 4 O3 C32 H311 H312 CONECT C32 4 C31 F31 F32 F33 CONECT F31 1 C32 CONECT F32 1 C32 CONECT F33 1 C32 CONECT P2 4 O2 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 HO21 CONECT C2P 4 O23 H2P1 H2P2 H2P3 CONECT O23 2 P2 C2P CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO21 1 O22 CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H2P3 1 C2P CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET MJI 76 HETSYN MJI MJ33 INHIBITOR HETNAM MJI 1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE MET HETNAM 2 MJI HANE FORMUL MJI C22 H44 F3 O6 P1 RESIDUE MK1 92 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C32 H311 H312 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 N5 H33 CONECT N5 2 C33 C34 CONECT C34 3 N5 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET MK1 92 HETSYN MK1 INDINAVIR HETNAM MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAM HETNAM 2 MK1 INOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY HETNAM 3 MK1 -2(R)-PHENYLMETHYLPENTANAMIDE FORMUL MK1 C36 H47 N5 O4 RESIDUE MKC 44 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N8 C12 C13 CONECT N8 3 C7 C9 C17 CONECT C9 3 N8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C9 C11 HN1 CONECT C11 3 N10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C7 C11 C14 CONECT C13 4 C1 C7 H131 H132 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 N8 O17 H171 H172 CONECT O17 2 C17 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET MKC 44 HETNAM MKC 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL FORMUL MKC C17 H22 N2 O3 RESIDUE MKE 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA O CMK CONECT O 1 C CONECT CMK 4 C HMK1 HMK2 HMK3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 1 CMK END HET MKE 21 HETSYN MKE METHYLKETONE GLUTAMATE HETNAM MKE (4S)-4-AMINO-5-OXOHEXANOIC ACID FORMUL MKE C6 H11 N1 O3 RESIDUE MKK 67 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N4 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N4 3 C3 N1 C14 CONECT N1 2 N4 C24 CONECT C24 3 N1 C13 C29 CONECT C13 4 C24 C14 C17 C7 CONECT C14 4 N4 C13 H141 H142 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C29 3 C24 C9 O39 CONECT C9 4 C29 H91 H92 H93 CONECT O39 1 C29 CONECT F40 1 C4 CONECT C10 4 C1 H101 H102 H103 CONECT C7 4 C13 C8 H71 H72 CONECT C8 4 C7 C11 H81 H82 CONECT C11 4 C8 N2 H111 H112 CONECT N2 3 C11 C12 C15 CONECT C12 4 N2 C18 H121 H122 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 N3 H161 H162 CONECT C18 4 C12 N3 H181 H182 CONECT N3 3 C16 C18 C25 CONECT C25 3 N3 C26 O1 CONECT C26 4 C25 H261 H262 H263 CONECT O1 1 C25 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET MKK 67 HETNAM MKK 1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUOR HETNAM 2 MKK O-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL] HETNAM 3 MKK ETHANONE FORMUL MKK C27 H33 F1 N4 O2 RESIDUE MKR 66 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N2 3 C3 N12 C15 CONECT N12 2 N2 C8 CONECT C8 3 N12 C14 C20 CONECT C14 4 C8 C15 C18 C10 CONECT C15 4 N2 C14 C7 H15 CONECT C18 3 C14 C26 C30 CONECT C20 3 C8 C9 O25 CONECT C9 4 C20 H91 H92 H93 CONECT O25 1 C20 CONECT C26 3 C18 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C18 C29 H30 CONECT O1 2 C4 C7 CONECT F1 1 C1 CONECT C7 4 C15 O1 H71 H72 CONECT C10 4 C14 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N3 H121 H122 CONECT N3 3 C12 C16 C17 CONECT C16 4 N3 C19 H161 H162 CONECT C17 4 N3 C21 H171 H172 CONECT C19 4 C16 N1 H191 H192 CONECT C21 4 C17 N1 H211 H212 CONECT N1 3 C19 C21 C22 CONECT C22 3 N1 C24 O2 CONECT C24 4 C22 H241 H242 H243 CONECT O2 1 C22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET MKR 66 HETNAM MKR 1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUO HETNAM 2 MKR RO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXA HETNAM 3 MKR ZIN-2-YL}ETHANONE FORMUL MKR C27 H31 F1 N4 O3 RESIDUE MLA 11 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 3 C2 O3A O3B CONECT O3A 1 C3 CONECT O3B 2 C3 H3B CONECT H1A 1 O1A CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H3B 1 O3B END HET MLA 11 HETSYN MLA DICARBOXYLIC ACID C3; PROPANEDIOLIC ACID; METAHNEDICARB HETSYN 2 MLA OXYLIC ACID HETNAM MLA MALONIC ACID FORMUL MLA C3 H4 O4 RESIDUE MLC 92 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CM1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 2 P3 H31 CONECT O32 2 P3 H32 CONECT O33 1 P3 CONECT CM1 3 S CM2 OM2 CONECT CM2 4 CM1 CM3 HM21 HM22 CONECT CM3 3 CM2 OM3 OM4 CONECT OM2 1 CM1 CONECT OM3 2 CM3 HO3 CONECT OM4 1 CM3 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H31 1 O31 CONECT H32 1 O32 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HO3 1 OM3 END HET MLC 92 HETNAM MLC MALONYL-COENZYME A FORMUL MLC C24 H38 N7 O19 P3 S1 RESIDUE MLD 123 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAB 3 CAA OAC N2 CONECT OAC 1 CAB CONECT N2 3 CAB C2 HN2 CONECT C2 4 N2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 CA4 CONECT CA4 4 O1 CA5 CA3 HA4 CONECT CA5 4 CA4 OA5 CA6 HA5 CONECT OA5 2 CA5 CA1 CONECT CA6 4 CA5 OA6 HA61 HA62 CONECT OA6 2 CA6 CA1 CONECT CA1 4 OA5 OA6 CA2 HA1 CONECT CA2 4 CA1 NAD CA3 HA2 CONECT NAD 3 CA2 CAE HNAD CONECT CAE 3 NAD CAF OAG CONECT CAF 4 CAE HAF1 HAF2 HAF3 CONECT OAG 1 CAE CONECT CA3 4 CA4 CA2 OAH HA3 CONECT OAH 2 CA3 CAI CONECT CAI 4 OAH CAJ CAL HAI CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT CAL 3 CAI OAM N CONECT OAM 1 CAL CONECT N 3 CAL CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O NAN CONECT O 1 C CONECT NAN 3 C CAO HNAN CONECT CAO 4 NAN CAP CBB HAO CONECT CAP 3 CAO OBA OAQ CONECT OBA 2 CAP HOBA CONECT OAQ 1 CAP CONECT CBB 4 CAO CBC HBB1 HBB2 CONECT CBC 4 CBB CBD HBC1 HBC2 CONECT CBD 3 CBC OBE NBF CONECT OBE 1 CBD CONECT NBF 3 CBD CBG HNBF CONECT CBG 4 NBF CBH CBP HBG CONECT CBH 3 CBG OBI NBJ CONECT OBI 1 CBH CONECT NBJ 3 CBH CBK HNBJ CONECT CBK 4 NBJ CBL CBM HBK CONECT CBL 4 CBK HBL1 HBL2 HBL3 CONECT CBM 3 CBK OBO OBN CONECT OBO 1 CBM CONECT OBN 2 CBM HOBN CONECT CBP 4 CBG CBQ HBP1 HBP2 CONECT CBQ 4 CBP CBR HBQ1 HBQ2 CONECT CBR 4 CBQ CBS HBR1 HBR2 CONECT CBS 4 CBR CBT NBW HBS CONECT CBT 3 CBS OBV OBU CONECT OBV 1 CBT CONECT OBU 2 CBT HOBU CONECT NBW 3 CBS HBW1 HBW2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HNAD 1 NAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HA3 1 CA3 CONECT HAI 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HOBA 1 OBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HNBF 1 NBF CONECT HBG 1 CBG CONECT HNBJ 1 NBJ CONECT HBK 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBL3 1 CBL CONECT HOBN 1 OBN CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBS 1 CBS CONECT HOBU 1 OBU CONECT HBW1 1 NBW CONECT HBW2 1 NBW END HET MLD 123 HETSYN MLD 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACE HETSYN 2 MLD TAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BET HETSYN 3 MLD A-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMIN HETSYN 4 MLD OPIMELYL-D-ALANINE HETNAM MLD GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-M HETNAM 2 MLD ESO-A2PM-D-ALA FORMUL MLD C37 H59 N7 O20 RESIDUE MLE 25 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET MLE 25 HETNAM MLE N-METHYLLEUCINE FORMUL MLE C7 H15 N1 O2 RESIDUE MLG 32 CONECT C06 3 C05 C01 H06 CONECT C05 3 C06 C04 H05 CONECT C04 3 C05 CL08 C03 CONECT CL08 1 C04 CONECT C03 3 C04 C02 H03 CONECT C02 3 C03 CL07 C01 CONECT CL07 1 C02 CONECT C01 3 C06 C02 O09 CONECT O09 2 C01 C10 CONECT C11 4 C10 C12 H111 H112 CONECT C10 4 O09 C11 H101 H102 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C17 C14 CONECT C17 4 N13 H171 H172 H173 CONECT C14 4 N13 C15 H141 H142 CONECT C15 2 C14 C16 CONECT C16 2 C15 H16 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H03 1 C03 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 END HET MLG 32 HETSYN MLG N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE HETNAM MLG N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNY HETNAM 2 MLG LAMINE FORMUL MLG C13 H15 Cl2 N1 O1 RESIDUE MLI 9 CONECT C1 4 C2 C3 H11 H12 CONECT C2 3 C1 O6 O7 CONECT C3 3 C1 O8 O9 CONECT O6 1 C2 CONECT O7 1 C2 CONECT O8 1 C3 CONECT O9 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 END HET MLI 9 HETNAM MLI MALONATE ION FORMUL MLI C3 H2 O4 2- RESIDUE MLK 99 CONECT O8 1 C8 CONECT C8 3 O8 C9 N7 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 3 C10 O11 N7 CONECT O11 1 C11 CONECT N7 3 C8 C11 C6 CONECT C6 3 N7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C13 CONECT C13 3 C1 O13 O14 CONECT O13 1 C13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C21 C17 C23 CONECT C21 4 C16 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 O19 C18 H19 CONECT O19 2 C19 C22 CONECT C22 4 O19 H221 H222 H223 CONECT C18 4 C19 C17 C26 C30 CONECT C17 4 C16 C18 C28 H17 CONECT C26 4 C18 N23 C27 H26 CONECT N23 3 C26 C24 C23 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C23 4 C16 N23 H231 H232 CONECT C30 4 C18 C33 C31 H30 CONECT C33 4 C30 C34 H331 H332 CONECT C34 4 C33 C35 C38 H34 CONECT C35 4 C34 O35 C36 H35 CONECT O35 2 C35 C37 CONECT C37 4 O35 H371 H372 H373 CONECT C36 4 C35 C32 H361 H362 CONECT C31 4 C30 C38 C32 H31 CONECT C38 4 C34 C31 O38 H38 CONECT O38 2 C38 C39 CONECT C39 4 O38 H391 H392 H393 CONECT C32 4 C36 C31 O32 C27 CONECT O32 2 C32 H32 CONECT C27 4 C26 C32 O27 C28 CONECT O27 2 C27 H27 CONECT C28 4 C17 C27 O28 H28 CONECT O28 2 C28 C29 CONECT C29 4 O28 H291 H292 H293 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H31 1 C31 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H32 1 O32 CONECT H27 1 O27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET MLK 99 HETNAM MLK METHYLLYCACONITINE FORMUL MLK C37 H50 N2 O10 RESIDUE MLL 25 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD21 HD22 HD23 CONECT CD1 4 CG HD11 HD12 HD13 CONECT C 3 CA O O9 CONECT O 1 C CONECT O9 2 C C10 CONECT C10 4 O9 H101 H102 H103 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MLL 25 HETNAM MLL METHYL L-LEUCINATE FORMUL MLL C7 H15 N1 O2 RESIDUE MLM 12 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 O3 N6 CONECT O3 1 C3 CONECT N6 3 C3 H6N1 H6N2 CONECT H1 1 O1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET MLM 12 HETNAM MLM 3-AMINO-3-OXOPROPANOIC ACID FORMUL MLM C3 H5 N1 O3 RESIDUE MLN 58 CONECT O3 2 P1 HOP3 CONECT P1 4 O3 O1 O2 O4 CONECT O1 1 P1 CONECT O2 2 P1 C5 CONECT O4 2 P1 HOP4 CONECT C5 4 O2 C6 C7 HC51 CONECT C6 3 C5 O11 N12 CONECT C7 4 C5 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 H101 H102 H103 CONECT O11 1 C6 CONECT N12 3 C6 C13 HN12 CONECT C13 4 N12 C14 C18 HC13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C17 HC15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 3 C13 N19 O20 CONECT N19 3 C18 C21 HN19 CONECT O20 1 C18 CONECT C21 3 N19 C22 C26 CONECT C22 3 C21 C23 HC22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 N27 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C21 C25 HC26 CONECT N27 3 C24 O28 O29 CONECT O28 1 N27 CONECT O29 1 N27 CONECT HOP3 1 O3 CONECT HOP4 1 O4 CONECT HC51 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN12 1 N12 CONECT HC13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HC15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN19 1 N19 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT HC25 1 C25 CONECT HC26 1 C26 END HET MLN 58 HETNAM MLN (S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE FORMUL MLN C18 H28 N3 O8 P1 RESIDUE MLP 15 CONECT C1 4 C2 C3 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C1 C2 N4 P5 CONECT N4 3 C3 HN41 HN42 CONECT P5 4 C3 O6 O7 O8 CONECT O6 2 P5 HO6 CONECT O7 1 P5 CONECT O8 1 P5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO6 1 O6 END HET MLP 15 HETNAM MLP 1-AMINOCYCLOPROPYLPHOSPHONATE FORMUL MLP C3 H7 N1 O3 P1 1- RESIDUE MLR 66 CONECT C1A 4 C2A O1X O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1X 2 C1A H1X CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HOA6 CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HOB6 CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C4C HOC4 CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H1X 1 O1X CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOB6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC4 1 O4C CONECT HOC6 1 O6C END HET MLR 66 HETSYN MLR AMYLOTRIOSE HETNAM MLR MALTOTRIOSE FORMUL MLR C18 H32 O16 RESIDUE MLT 14 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 1 C1 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 O5 CONECT O4 1 C4 CONECT O5 2 C4 HO5 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5 1 O5 END HET MLT 14 HETNAM MLT MALATE ION FORMUL MLT C4 H5 O5 1- RESIDUE MLY 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH1 CH2 CONECT CH1 4 NZ HH11 HH12 HH13 CONECT CH2 4 NZ HH21 HH22 HH23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH13 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HXT 1 OXT END HET MLY 30 HETNAM MLY N-DIMETHYL-LYSINE FORMUL MLY C8 H18 N2 O2 RESIDUE MLZ 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CM HZ CONECT CM 4 NZ HCM1 HCM2 HCM3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCM3 1 CM CONECT HXT 1 OXT END HET MLZ 27 HETNAM MLZ N-METHYL-LYSINE FORMUL MLZ C7 H16 N2 O2 RESIDUE MM1 39 CONECT CU1 4 N4 N7 N11 N14 CONECT C1 4 C2 N14 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 4 CU1 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 4 CU1 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 4 CU1 C10 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 4 CU1 C1 C13 H14 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 END HET MM1 39 HETSYN MM1 CU-CYCLAM HETNAM MM1 1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II) FORMUL MM1 C10 H24 Cu1 N4 RESIDUE MM2 92 CONECT CU1 4 N4 N7 N11 N14 CONECT C1 4 C2 N14 H11A H12 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 4 CU1 C3 C5 C28 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 4 CU1 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 4 CU1 C10 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 4 CU1 C1 C13 H14 CONECT CU2 4 N1 N2 N3 N5 CONECT C4 4 C7 N5 H41 H42 CONECT C7 4 C4 C11 H71 H72 CONECT C11 4 C7 N1 H111 H112 CONECT N1 4 CU2 C11 C14 C27 CONECT C14 4 N1 C15 H141 H142 CONECT C15 4 C14 N2 H151 H152 CONECT N2 4 CU2 C15 C16 HN2 CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N3 H181 H182 CONECT N3 4 CU2 C18 C19 HN3 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT N5 4 CU2 C4 C20 HN5 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C21 C25 H26 CONECT C27 4 N1 C22 H271 H272 CONECT C28 4 N4 C25 H281 H282 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN2 1 N2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN3 1 N3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN5 1 N5 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 END HET MM2 92 HETSYN MM2 CU-BICYCLAM HETNAM MM2 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA HETNAM 2 MM2 -CYCLOTETRADECANE]CU(II)2 FORMUL MM2 C28 H54 Cu2 N8 RESIDUE MM3 46 CONECT C1 3 C2 C6 S9 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT O7 2 C4 C8 CONECT C8 4 O7 H81 H82 H83 CONECT S9 4 C1 O10 O11 N12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N12 3 S9 C13 C18 CONECT C13 4 N12 C14 C H131 CONECT C14 4 C13 S15 C19 C20 CONECT S15 2 C14 C16 CONECT C16 4 S15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 N12 C17 H181 H182 CONECT C19 4 C14 H191 H192 H193 CONECT C20 4 C14 H201 H202 H203 CONECT C 3 C13 NA OB CONECT NA 3 C OA HNA CONECT OA 2 NA HOA CONECT OB 1 C CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HNA 1 NA CONECT HOA 1 OA END HET MM3 46 HETNAM MM3 N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-H HETNAM 2 MM3 EXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE FORMUL MM3 C15 H22 N2 O5 S2 RESIDUE MM4 3 CONECT MO 2 OM1 OM2 CONECT OM1 1 MO CONECT OM2 1 MO END HET MM4 3 HETNAM MM4 MOLYBDENUM (IV) OXIDE FORMUL MM4 Mo1 O2 RESIDUE MM5 86 CONECT C13 4 N14 C12 H131 H132 CONECT N14 3 C13 C1 NI1 CONECT C1 4 N14 C2 H11 H12 CONECT NI1 4 N14 N11 N7 N4 CONECT C12 4 C13 N11 H121 H122 CONECT N11 3 NI1 C12 C10 CONECT C10 4 N11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 N7 H81 H82 CONECT N7 3 NI1 C8 C6 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N4 H51 H52 CONECT N4 4 NI1 C5 C3 C28 CONECT C3 4 N4 C2 H31 H32 CONECT C2 4 C1 C3 H21 H22 CONECT C4 3 C7 C16 H4 CONECT C7 3 C4 C11 H7 CONECT C11 3 C7 C14 C28 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C4 C15 C17 CONECT C17 4 C16 N1 H171 H172 CONECT N1 4 C17 C18 C27 NI2 CONECT C18 4 N1 C19 H181 H182 CONECT C19 4 C18 N2 H191 H192 CONECT N2 3 C19 C20 NI2 CONECT C20 4 N2 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N3 H221 H222 CONECT N3 3 C22 C23 NI2 CONECT C23 4 N3 C24 H231 H232 CONECT C24 4 C23 N5 H241 H242 CONECT N5 3 C24 C25 NI2 CONECT C25 4 N5 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 N1 C26 H271 H272 CONECT NI2 4 N1 N2 N3 N5 CONECT C28 4 N4 C11 H281 H282 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET MM5 86 HETSYN MM5 NICKEL(II)XYLYLBICYCLAM HETNAM MM5 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA HETNAM 2 MM5 CYCLOTETRADECANE]NI(II) FORMUL MM5 C28 H48 N8 Ni2 RESIDUE MM6 35 CONECT C13 4 N14 C12 H131 H132 CONECT N14 3 C13 C1 NI1 CONECT C1 4 N14 C2 H11 H12 CONECT NI1 4 N14 N11 N7 N4 CONECT C12 4 C13 N11 H121 H122 CONECT N11 3 NI1 C12 C10 CONECT C10 4 N11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 N7 H81 H82 CONECT N7 3 NI1 C8 C6 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N4 H51 H52 CONECT N4 3 NI1 C5 C3 CONECT C3 4 N4 C2 H31 H32 CONECT C2 4 C1 C3 H21 H22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 END HET MM6 35 HETSYN MM6 NICKEL(II)(CYCLAM) HETNAM MM6 NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE) FORMUL MM6 C10 H20 N4 Ni1 RESIDUE MMA 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MMA 27 HETNAM MMA O1-METHYL-MANNOSE FORMUL MMA C7 H14 O6 RESIDUE MMB 60 CONECT C1 4 C2 C7 H11A H12A CONECT C2 4 C1 C4 C6 H2 CONECT C4 3 C2 C32 N4 CONECT C6 3 C2 O2 O3 CONECT O2 2 C6 HO2 CONECT O3 1 C6 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O4 2 C10 C13 CONECT C13 4 O4 C14 H131 H132 CONECT C14 3 C13 C15 N1 CONECT C15 3 C14 O5 C5 CONECT O5 2 C15 C3 CONECT C3 3 O5 N1 C18 CONECT N1 2 C14 C3 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C3 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C26 4 C29 O1 H261 H262 CONECT C28 4 C29 H281 H282 H283 CONECT C29 4 C26 C28 H291 H292 CONECT C32 4 C4 H321 H322 H323 CONECT N4 2 C4 O1 CONECT O1 2 C26 N4 CONECT C5 4 C15 H51 H52 H53 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET MMB 60 HETSYN MMB (R,E)-2-(4-((5-METHYL-2-PHENYLOXAZOL-4-YL)METHOXY)BENZY HETSYN 2 MMB L)-3-(PROPOXYIMINO)BUTANOIC ACID HETNAM MMB (2R,3E)-2-{4-[(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)METHOX HETNAM 2 MMB Y]BENZYL}-3-(PROPOXYIMINO)BUTANOIC ACID FORMUL MMB C25 H28 N2 O5 RESIDUE MMC 5 CONECT HG 1 C CONECT C 4 HG H1 H2 H3 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C END HET MMC 5 HETNAM MMC METHYL MERCURY ION FORMUL MMC C1 H3 Hg1 1+ RESIDUE MME 23 CONECT N 3 CA CM H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT CM 4 N HM1 HM2 HM3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MME 23 HETNAM MME N-METHYL METHIONINE FORMUL MME C6 H13 N1 O2 S1 RESIDUE MMI 114 CONECT C11 4 C12 N1 C15 H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT N1 3 C11 C16 HN1 CONECT C16 3 N1 O12 O13 CONECT O12 1 C16 CONECT O13 2 C16 C17 CONECT C17 4 O13 C28 H171 H172 CONECT C15 3 C11 O11 N21 CONECT O11 1 C15 CONECT N21 3 C15 C21 H2 CONECT C21 4 N21 C22 C29 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 O22 N22 CONECT O22 1 C23 CONECT N22 3 C23 C24 H22 CONECT C29 3 C21 O21 N3 CONECT O21 1 C29 CONECT C28 4 C17 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 N22 C25 H241 H242 CONECT N3 3 C29 C31 HN3 CONECT C31 4 N3 C32 C33 H1 CONECT C32 4 C31 O31 C37 H32 CONECT O31 2 C32 H31 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 4 C32 C38 H371 H372 CONECT C38 4 C37 C39 C30 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C30 3 C38 O32 N4 CONECT O32 1 C30 CONECT N4 3 C30 C41 HN4 CONECT C41 4 N4 C42 C45 H41 CONECT C42 4 C41 C44 C43 H42 CONECT C45 3 C41 O4 N5 CONECT O4 1 C45 CONECT C44 4 C42 H441 H442 H443 CONECT C43 4 C42 H431 H432 H433 CONECT N5 3 C45 C51 HN5 CONECT C51 4 N5 C52 H511 H512 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 H57 CONECT C56 3 C57 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C55 C53 H54 CONECT C53 3 C52 C54 H53 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN1 1 N1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2 1 N21 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H22 1 N22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN3 1 N3 CONECT H1 1 C31 CONECT H32 1 C32 CONECT H31 1 O31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HN4 1 N4 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT HN5 1 N5 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H54 1 C54 CONECT H53 1 C53 END HET MMI 114 HETSYN MMI MMI-175 HETNAM MMI N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METH HETNAM 2 MMI YLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]- HETNAM 3 MMI (4S,7S)-4-ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYC HETNAM 4 MMI LOHEXADECANE-7-CARBOXAMIDE FORMUL MMI C38 H62 N6 O8 RESIDUE MMN 34 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 O7 N1 H7 CONECT O7 2 C7 HO7 CONECT N1 3 C7 C2 HN1 CONECT C2 4 N1 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET MMN 34 HETSYN MMN N-ACETYLMANNOSAMINITOL HETNAM MMN 5-DEOXY-5-{[(1S)-1-HYDROXYETHYL]AMINO}-D-GLUCITOL FORMUL MMN C8 H19 N1 O6 RESIDUE MMO 29 CONECT N 3 CA CN H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 2 CD CZ CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 3 CZ HH11 HH12 CONECT CN 4 N HC1 HC2 HC3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HC1 1 CN CONECT HC2 1 CN CONECT HC3 1 CN CONECT HXT 1 OXT END HET MMO 29 HETNAM MMO N~5~-(DIAMINOMETHYLENE)-N~2~-METHYLORNITHINE FORMUL MMO C7 H16 N4 O2 RESIDUE MMP 83 CONECT C1 4 N1 H11 H12 H13 CONECT N1 3 C1 C11 C14 CONECT C11 3 N1 C12 C45 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 C17 CONECT C14 3 N1 C13 C15 CONECT C15 3 C14 C21 H15 CONECT C16 4 C12 H161 H162 H163 CONECT C17 4 C13 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT N2 2 C21 C24 CONECT C21 3 C15 N2 C22 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 C27 CONECT C24 3 N2 C23 C25 CONECT C25 3 C24 C31 H25 CONECT C26 4 C22 H261 H262 H263 CONECT C27 4 C23 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT N3 3 C31 C34 HN3 CONECT C31 3 C25 N3 C32 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 C37 CONECT C34 3 N3 C33 C35 CONECT C35 3 C34 C41 H35 CONECT C36 4 C32 H361 H362 H363 CONECT C37 4 C33 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O31 O32 CONECT O31 2 C39 HO31 CONECT O32 1 C39 CONECT N4 2 C41 C44 CONECT C41 3 C35 N4 C42 CONECT C42 3 C41 C43 C47 CONECT C43 3 C42 C44 C46 CONECT C44 3 N4 C43 C45 CONECT C45 3 C11 C44 H45 CONECT C46 4 C43 H461 H462 H463 CONECT C47 4 C42 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 3 C48 O41 O42 CONECT O41 2 C49 HO41 CONECT O42 1 C49 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN3 1 N3 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HO31 1 O31 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HO41 1 O41 END HET MMP 83 HETNAM MMP N-METHYLMESOPORPHYRIN FORMUL MMP C35 H40 N4 O4 RESIDUE MMQ 9 CONECT S1 2 C1P HS1 CONECT P 4 O1P O2P O3P C1P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT C1P 4 S1 P HC11 HC12 CONECT HS1 1 S1 CONECT HC11 1 C1P CONECT HC12 1 C1P END HET MMQ 9 HETNAM MMQ MERCAPTOMETHYL PHOSPHONATE FORMUL MMQ C1 H3 O3 P1 S1 2- RESIDUE MMR 40 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O3 2 C3 C10 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT N2 3 C2 C8 HN2 CONECT C8 3 N2 C9 O8 CONECT C9 4 C8 H91 H92 H93 CONECT O8 1 C8 CONECT C10 4 O3 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 3 C10 O11 H11 CONECT O11 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H11 1 C11 END HET MMR 40 HETSYN MMR 1-O-METHYL-N-ACETYL-MURAMIC ACID HETNAM MMR N-((2R,3R,4S,6S)-6-(HYDROXYMETHYL)-2-METHOXY-4-((S)-1-O HETNAM 2 MMR XOPROPAN-2-YLOXY)TETRAHYDRO-2H-PYRAN-3-YL)ETHANAMIDE FORMUL MMR C12 H21 N1 O6 RESIDUE MMT 39 CONECT C3X 4 NP HC31 HC32 HC33 CONECT NP 3 C3X CP O5' CONECT CP 4 NP HNP1 HNP2 HNP3 CONECT O5' 2 NP C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N1 H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C5M 4 C5 H71 H72 H73 CONECT HC31 1 C3X CONECT HC32 1 C3X CONECT HC33 1 C3X CONECT HNP1 1 CP CONECT HNP2 1 CP CONECT HNP3 1 CP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M END HET MMT 39 HETNAM MMT 5'-O-(DIMETHYLAMINO)-THYMIDINE FORMUL MMT C12 H19 N3 O5 RESIDUE MMZ 13 CONECT N1 3 C1A C2 HN1 CONECT C1A 3 N1 C3A H1A CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C3A C4 CONECT C3A 3 C1A N3 H3A CONECT C4 4 N3 H41 H42 H43 CONECT HN1 1 N1 CONECT H1A 1 C1A CONECT H3A 1 C3A CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MMZ 13 HETSYN MMZ METHIMAZOLE HETNAM MMZ 1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE FORMUL MMZ C4 H6 N2 S1 RESIDUE MN 1 END HET MN 1 HETNAM MN MANGANESE (II) ION FORMUL MN Mn1 2+ RESIDUE MN1 20 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C C5 H4 CONECT C 3 C4 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET MN1 20 HETNAM MN1 4-CARBOXYPIPERIDINE FORMUL MN1 C6 H11 N1 O2 RESIDUE MN2 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 C H101 H102 CONECT C 3 C10 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C11 4 C4 N12 H111 H112 CONECT N12 4 C11 HN21 HN22 HN23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO2 1 O2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN21 1 N12 CONECT HN22 1 N12 CONECT HN23 1 N12 END HET MN2 32 HETNAM MN2 1-CARBOXYETHYLAMINOMETHYL-4-AMINOMETHYLBENZENE FORMUL MN2 C11 H17 N2 O2 1+ RESIDUE MN3 1 END HET MN3 1 HETNAM MN3 MANGANESE (III) ION FORMUL MN3 Mn1 3+ RESIDUE MN5 16 CONECT O1 3 MN HO11 HO12 CONECT O2 3 MN HO21 HO22 CONECT O3 3 MN HO31 HO32 CONECT O4 3 MN HO41 HO42 CONECT O5 3 MN HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET MN5 16 HETNAM MN5 MANGANESE ION, 5 WATERS COORDINATED FORMUL MN5 H10 Mn1 O5 2+ RESIDUE MN6 19 CONECT O1 3 MN HO11 HO12 CONECT O2 3 MN HO21 HO22 CONECT O3 3 MN HO31 HO32 CONECT O4 3 MN HO41 HO42 CONECT O5 3 MN HO51 HO52 CONECT O6 3 MN HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET MN6 19 HETNAM MN6 MANGANESE ION, 6 WATERS COORDINATED FORMUL MN6 H12 Mn1 O6 RESIDUE MN7 32 CONECT C1 3 C C2 C6 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET MN7 32 HETNAM MN7 1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZENE FORMUL MN7 C12 H17 N1 O2 RESIDUE MN8 39 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 N9 CONECT C3 3 C2 C4 S7 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT S7 2 C3 C8 CONECT C8 3 S7 N9 C10 CONECT N9 2 C2 C8 CONECT C10 4 C8 N11 C15 H10 CONECT N11 3 C10 C12 HN1 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 C16 CONECT C15 4 C10 C14 H151 H152 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H10 1 C10 CONECT HN1 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET MN8 39 HETNAM MN8 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE FORMUL MN8 C16 H18 N2 O2 S1 RESIDUE MNA 43 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 O2 H121 H122 H123 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 C12 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET MNA 43 HETNAM MNA 2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURAMINIC ACID FORMUL MNA C12 H21 N1 O9 RESIDUE MNB 18 CONECT C6 3 C1 C5 HC6 CONECT C1 3 C6 C2 C10 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C6 C4 S5 CONECT S5 2 C5 HS5 CONECT C10 3 C1 O12 O11 CONECT O12 2 C10 H12 CONECT O11 1 C10 CONECT N7 3 C2 O9 O8 CONECT O9 1 N7 CONECT O8 1 N7 CONECT HC6 1 C6 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HS5 1 S5 CONECT H12 1 O12 END HET MNB 18 HETNAM MNB 5-MERCAPTO-2-NITRO-BENZOIC ACID FORMUL MNB C7 H5 N1 O4 S1 RESIDUE MNC 6 CONECT C 1 N CONECT N 2 C C1 CONECT C1 4 N H11 H12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET MNC 6 HETNAM MNC METHYL ISOCYANIDE FORMUL MNC C2 H3 N1 RESIDUE MNG 70 CONECT C1 3 C2 C16 O1 CONECT C2 3 C1 C3 C5' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C17 O4 CONECT C5 3 C17 C18 O5 CONECT C6 3 C18 C19 O6 CONECT C7 4 C8 C19 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C9M O9 CONECT C10 4 C9 C20 H101 H102 CONECT C11 3 C20 C21 H11 CONECT C12 3 C16 C21 O12 CONECT C16 3 C1 C12 C17 CONECT C17 3 C4 C5 C16 CONECT C18 3 C5 C6 C21 CONECT C19 3 C6 C7 C20 CONECT C20 3 C10 C11 C19 CONECT C21 3 C11 C12 C18 CONECT C1' 4 C2' O1 O1' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' N1 H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C2 C4' C5M O1' CONECT C5M 4 C5' H5M1 H5M2 H5M3 CONECT C1M 4 N1 H1M1 H1M2 H1M3 CONECT C2M 4 N1 H2M1 H2M2 H2M3 CONECT C7M 4 O7 H7M1 H7M2 H7M3 CONECT C9M 4 C9 H9M1 H9M2 H9M3 CONECT O1 2 C1 C1' CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C7M CONECT O9 2 C9 HO9 CONECT O12 1 C12 CONECT O1' 2 C1' C5' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' HO4' CONECT N1 3 C3' C1M C2M CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H9M3 1 C9M CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT HO2' 1 O2' CONECT HO4' 1 O4' END HET MNG 70 HETNAM MNG MENOGARIL FORMUL MNG C28 H31 N1 O10 RESIDUE MNH 75 CONECT MN 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MN C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT NB 3 MN C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MN C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 MN C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET MNH 75 HETNAM MNH MANGANESE PROTOPORPHYRIN IX FORMUL MNH C34 H32 Mn1 N4 O4 4+ RESIDUE MNI 45 CONECT O1B 1 C1B CONECT C1B 3 O1B C2B N1B CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B N5B C6B CONECT N5B 3 C5B C8B C9B CONECT C8B 4 N5B H8B1 H8B2 H8B3 CONECT C9B 4 N5B H9B1 H9B2 H9B3 CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7B CONECT N1B 3 C1B C1A HN1B CONECT C1A 4 N1B C2A H1A1 H1A2 CONECT C2A 4 C1A N5A C3A H2A CONECT N5A 3 C2A C5M HN5A CONECT C5M 4 N5A C6A C4A H5M CONECT C6A 4 C5M O6A H6A1 H6A2 CONECT O6A 2 C6A HO6A CONECT C4A 4 C5M O4A C3A H4A CONECT O4A 2 C4A HO4A CONECT C3A 4 C2A C4A O3A H3A CONECT O3A 2 C3A HO3A CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H9B3 1 C9B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT HN1B 1 N1B CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H2A 1 C2A CONECT HN5A 1 N5A CONECT H5M 1 C5M CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6A 1 O6A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H3A 1 C3A CONECT HO3A 1 O3A END HET MNI 45 HETSYN MNI 1-(4-DIMETHYLAMINO)BENZOYLAMINO-1,2,5-TRIDEOXY-2,5-IMIN HETSYN 2 MNI O-D-MANNITOL HETNAM MNI N-{[(2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PYRROL HETNAM 2 MNI IDIN-2-YL]METHYL}-4-(DIMETHYLAMINO)BENZAMIDE FORMUL MNI C15 H23 N3 O4 RESIDUE MNL 28 CONECT N 3 CA CM1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD CM4 HG CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM4 4 CG HM41 HM42 HM43 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET MNL 28 HETNAM MNL 4,N-DIMETHYLNORLEUCINE FORMUL MNL C8 H17 N1 O2 RESIDUE MNM 24 CONECT C1 4 C2 C3 O4 HC1 CONECT C2 4 C1 O5 N6 HC2 CONECT C3 4 C1 O7 C8 HC3 CONECT O4 2 C1 HO4 CONECT O5 2 C2 HO5 CONECT N6 3 C2 C10 HN6 CONECT O7 2 C3 HO7 CONECT C8 4 C3 C9 C10 HC8 CONECT C9 4 C8 O11 HC91 HC92 CONECT C10 4 N6 C8 H1 H10 CONECT O11 2 C9 H11 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HN6 1 N6 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H1 1 C10 CONECT H10 1 C10 CONECT H11 1 O11 END HET MNM 24 HETNAM MNM (2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDI HETNAM 2 MNM NE FORMUL MNM C6 H13 N1 O4 RESIDUE MNN 17 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 O10 H7 CONECT C8 2 C7 N9 CONECT N9 1 C8 CONECT O10 2 C7 H10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 O10 END HET MNN 17 HETSYN MNN (S)-HYDROXY(PHENYL)ACETONITRILE HETNAM MNN (S)-MANDELIC ACID NITRILE FORMUL MNN C8 H7 N1 O1 RESIDUE MNO 70 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 O1 N1 CONECT O1 1 C11 CONECT N1 3 C11 C12 HN1 CONECT C12 4 N1 C13 C14 H12 CONECT C13 3 C12 O2 N2 CONECT O2 1 C13 CONECT C14 4 C12 C16 C17 H14 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 H171 H172 H173 CONECT N2 3 C13 C18 C22 CONECT C18 4 N2 C19 C20 H18 CONECT C19 3 C18 O3 N3 CONECT O3 1 C19 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 N2 C21 H221 H222 CONECT N3 3 C19 C26 HN3 CONECT C24 4 C25 C26 H241 H242 CONECT C25 3 C24 N4 O5 CONECT N4 3 C25 S1 HN4 CONECT O5 1 C25 CONECT C26 4 N3 C24 C27 H26 CONECT S1 4 N4 O4 O7 C15 CONECT O4 1 S1 CONECT O7 1 S1 CONECT C15 4 S1 H151 H152 H153 CONECT O6 1 C27 CONECT C27 3 C26 O6 H27 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN3 1 N3 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN4 1 N4 CONECT H26 1 C26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H27 1 C27 END HET MNO 70 HETNAM MNO (3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L HETNAM 2 MNO -PROLYL}AMINO)-4-OXOBUTANAMIDE FORMUL MNO C26 H32 N4 O7 S1 RESIDUE MNP 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' N3' C4' CONECT N3' 3 C3' O3' O4' CONECT O3' 1 N3' CONECT O4' 1 N3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 END HET MNP 20 HETNAM MNP 2-(3-NITROPHENYL)ACETIC ACID FORMUL MNP C8 H7 N1 O4 RESIDUE MNQ 36 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 HNA1 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 N3 CONECT C2 3 C1 C3 H2 CONECT N3 3 C3 O3A O3B CONECT O3A 1 N3 CONECT O3B 1 N3 CONECT HOB2 1 OB2 CONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET MNQ 36 HETNAM MNQ M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI HETNAM 2 MNQ DE FORMUL MNQ C8 H11 Be1 F3 N2 O9 P2 1- RESIDUE MNR 75 CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB C3A NA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC C3B NB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD C3C NC CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA C3D ND CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT MN 4 NA NB NC ND CONECT NA 3 C1A C4A MN CONECT NB 3 C1B C4B MN CONECT NC 3 C1C C4C MN CONECT ND 3 C1D C4D MN CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D END HET MNR 75 HETNAM MNR PROTOPORPHYRIN IX CONTAINING MN FORMUL MNR C34 H32 Mn1 N4 O4 5+ RESIDUE MNS 31 CONECT C1 3 C2 C8A S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C1 O1S O2S N3S CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 S HN31 HN32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN31 1 N3S CONECT HN32 1 N3S END HET MNS 31 HETSYN MNS DANSYLAMIDE HETNAM MNS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE FORMUL MNS C12 H14 N2 O2 S1 RESIDUE MNT 58 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5B CONECT C5B 4 O5' C4B H5'1 H5'2 CONECT C4B 4 C5B O4' C3B H4B CONECT O4' 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B C' CONECT C2B 4 C3B C1B H2'1 H2'2 CONECT C1B 4 O4' C2B N9 H1' CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C' 3 O3' O1' C1' CONECT O1' 1 C' CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' CM' HN2' CONECT CM' 4 N2' HM'1 HM'2 HM'3 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H1' 1 C1B CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HN2' 1 N2' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET MNT 58 HETSYN MNT MANT-ADP HETNAM MNT 2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE FORMUL MNT C18 H22 N6 O10 P2 RESIDUE MNU 42 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 H91 H92 H93 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET MNU 42 HETSYN MNU C5-(METHYLAMINO)METHYL-URIDINE-5'-MONOPHOSPHATE HETNAM MNU (2R,4S)-1-[(4R)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]-5-[( HETNAM 2 MNU METHYLAMINO)METHYL]-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DI HETNAM 3 MNU OL-5'-MONOPHOSPHATE FORMUL MNU C11 H18 N3 O9 P1 RESIDUE MNV 23 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C HNT1 HNT2 CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HNT1 1 NT CONECT HNT2 1 NT END HET MNV 23 HETNAM MNV N-METHYL-C-AMINO VALINE FORMUL MNV C6 H14 N2 O1 RESIDUE MNX 27 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 O13 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT O13 2 C3 C14 CONECT C14 3 O13 C15 C25 CONECT C15 3 C14 C16 C22 CONECT C16 3 C2 C15 O16 CONECT C22 3 C15 C23 O22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C14 C24 N25 CONECT O16 1 C16 CONECT O1 2 C1 HO1 CONECT O22 2 C22 HO22 CONECT N25 3 C25 O2B O2A CONECT O2B 1 N25 CONECT O2A 1 N25 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HO1 1 O1 CONECT HO22 1 O22 END HET MNX 27 HETNAM MNX 1,8-DI-HYDROXY-4-NITRO-XANTHEN-9-ONE FORMUL MNX C13 H7 N1 O6 RESIDUE MNY 30 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C13 3 C3 C14 O13 CONECT C14 3 C13 C15 C25 CONECT C15 3 C14 C16 C22 CONECT C16 3 C2 C15 O16 CONECT C22 3 C15 C23 N22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C14 C24 N25 CONECT O16 1 C16 CONECT O13 1 C13 CONECT O1 2 C1 HO1 CONECT N22 3 C22 H221 H222 CONECT N25 3 C25 H251 H252 CONECT O4 2 C4 HO4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HO1 1 O1 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H251 1 N25 CONECT H252 1 N25 CONECT HO4 1 O4 END HET MNY 30 HETNAM MNY 5,8-DI-AMINO-1,4-DIHYDROXY-ANTHRAQUINONE FORMUL MNY C14 H10 N2 O4 RESIDUE MO 1 END HET MO 1 HETNAM MO MOLYBDENUM ATOM FORMUL MO Mo1 RESIDUE MO1 4 CONECT MG 1 O1 CONECT O1 3 MG HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET MO1 4 HETNAM MO1 MAGNESIUM ION, 1 WATER COORDINATED FORMUL MO1 H2 Mg1 O1 2+ RESIDUE MO2 7 CONECT MG 2 O1 O2 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET MO2 7 HETNAM MO2 MAGNESIUM ION, 2 WATERS COORDINATED FORMUL MO2 H4 Mg1 O2 2+ RESIDUE MO3 10 CONECT MG 3 O1 O2 O3 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT O3 3 MG HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET MO3 10 HETNAM MO3 MAGNESIUM ION, 3 WATERS COORDINATED FORMUL MO3 H6 Mg1 O3 2+ RESIDUE MO4 13 CONECT MG 4 O1 O2 O3 O4 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT O3 3 MG HO31 HO32 CONECT O4 3 MG HO41 HO42 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 END HET MO4 13 HETNAM MO4 MAGNESIUM ION, 4 WATERS COORDINATED FORMUL MO4 H8 Mg1 O4 2+ RESIDUE MO5 16 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT O3 3 MG HO31 HO32 CONECT O4 3 MG HO41 HO42 CONECT O5 3 MG HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET MO5 16 HETNAM MO5 MAGNESIUM ION, 5 WATERS COORDINATED FORMUL MO5 H10 Mg1 O5 2+ RESIDUE MO6 19 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT O3 3 MG HO31 HO32 CONECT O4 3 MG HO41 HO42 CONECT O5 3 MG HO51 HO52 CONECT O6 3 MG HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET MO6 19 HETNAM MO6 MAGNESIUM ION, 6 WATERS COORDINATED FORMUL MO6 H12 Mg1 O6 2+ RESIDUE MO7 31 CONECT O1 2 MO1 MO5 CONECT O2 4 MO1 MO2 MO3 MO6 CONECT O3 3 MO1 MO3 MO4 CONECT O4 2 MO1 MO2 CONECT O5 4 MO1 MO4 MO5 MO7 CONECT O6 1 MO2 CONECT O7 2 MO2 MO3 CONECT O8 1 MO2 CONECT O9 2 MO3 MO4 CONECT O10 1 MO3 CONECT O11 1 MO3 CONECT O12 2 MO4 MO5 CONECT O13 1 MO4 CONECT O14 1 MO4 CONECT O15 1 MO5 CONECT O16 1 MO5 CONECT O17 3 MO1 MO6 MO7 CONECT O18 2 MO2 MO6 CONECT O19 2 MO5 MO7 CONECT O20 2 MO6 MO7 CONECT O21 1 MO6 CONECT O22 1 MO6 CONECT O23 1 MO7 CONECT O24 1 MO7 END HET MO7 31 HETNAM MO7 HEPTAMOLYBDATE FORMUL MO7 Mo7 O24 6- RESIDUE MO9 52 CONECT C1 3 C2 C6 O27 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 S8 H71 H72 CONECT C9 4 C10 S8 H91 H92 CONECT C10 4 C9 C12 O11 H10 CONECT C12 3 C10 N15 O16 CONECT S8 4 C7 C9 O13 O14 CONECT O11 2 C10 C19 CONECT O13 1 S8 CONECT O14 1 S8 CONECT N15 3 C12 C17 HN15 CONECT O16 1 C12 CONECT C17 4 N15 C18 H171 H172 CONECT C18 2 C17 N31 CONECT C19 3 O11 N20 O21 CONECT N20 3 C19 C22 C26 CONECT O21 1 C19 CONECT C22 4 N20 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 N20 C25 H261 H262 CONECT O27 2 C1 C28 CONECT C28 4 O27 F29 F30 H28 CONECT F29 1 C28 CONECT F30 1 C28 CONECT N31 1 C18 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HN15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 END HET MO9 52 HETNAM MO9 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BEN HETNAM 2 MO9 ZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLAT HETNAM 3 MO9 E FORMUL MO9 C18 H21 F2 N3 O7 S1 RESIDUE MOA 43 CONECT C1 3 C16 O1 O2 CONECT C2 3 C3 C17 H21 CONECT C3 3 C2 C4 C9 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O5 O6 CONECT C7 4 C12 H71 H72 H73 CONECT C8 4 O3 H81 H82 H83 CONECT C9 4 C3 H91 H92 H93 CONECT C10 4 C11 O2 H1O1 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 O4 CONECT C16 3 C1 C11 C15 CONECT C17 4 C2 C14 H171 H172 CONECT O1 1 C1 CONECT O2 2 C1 C10 CONECT O3 2 C8 C13 CONECT O4 2 C15 HO41 CONECT O5 2 C6 HO51 CONECT O6 1 C6 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H1O1 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO41 1 O4 CONECT HO51 1 O5 END HET MOA 43 HETSYN MOA 6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-OXOISOBEN HETSYN 2 MOA ZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID HETNAM MOA MYCOPHENOLIC ACID FORMUL MOA C17 H20 O6 RESIDUE MOB 36 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT CHX 4 O3' H31 H32 H33 CONECT CHZ 4 O5' H51 H52 H53 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O3' 2 C3' CHX CONECT O4' 2 C4' HO4' CONECT O5' 2 C5' CHZ CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H31 1 CHX CONECT H32 1 CHX CONECT H33 1 CHX CONECT H51 1 CHZ CONECT H52 1 CHZ CONECT H53 1 CHZ CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET MOB 36 HETNAM MOB 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID FORMUL MOB C15 H14 N2 O5 RESIDUE MOC 38 CONECT C1 4 C2 C9A H11 H12 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C4A C9A CONECT C4A 3 N4 C5 C8A CONECT C5 3 C4A O5 C6 CONECT O5 1 C5 CONECT C6 3 C5 CM6 C7 CONECT CM6 4 C6 HM61 HM62 HM63 CONECT C7 3 C6 N7 C8 CONECT N7 3 C7 HN71 HN72 CONECT C8 3 C7 O8 C8A CONECT O8 1 C8 CONECT C8A 3 C4A C8 C9 CONECT C9 3 C8A C9A C10 CONECT C9A 3 C1 N4 C9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 C11 CONECT C11 3 O10 O11 N12 CONECT O11 1 C11 CONECT N12 3 C11 H121 H122 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 END HET MOC 38 HETNAM MOC CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7-TE HETNAM 2 MOC TRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER FORMUL MOC C14 H16 N4 O4 RESIDUE MOD 57 CONECT N2 3 CA HN21 HN22 CONECT CA 4 N2 CB C9 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C9 4 CA O1 H91 H92 CONECT O1 2 C9 P1 CONECT P1 4 O1 O1S O2S O5' CONECT O1S 2 P1 HOS1 CONECT O2S 1 P1 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 4 N9 C5 N3 H4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H91 1 C9 CONECT H92 1 C9 CONECT HOS1 1 O1S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 CONECT H3 1 C2 CONECT H4 1 C4 END HET MOD 57 HETNAM MOD L-METHIONYL ADENYLATE FORMUL MOD C15 H27 N6 O7 P1 S1 RESIDUE MOE 12 CONECT O2' 1 CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET MOE 12 HETNAM MOE METHOXY-ETHOXYL FORMUL MOE C3 H7 O2 1- RESIDUE MOF 65 CONECT O35 1 C34 CONECT C34 3 O35 C33 C32 CONECT C33 3 C34 C30 H33 CONECT C32 3 C34 C29 H32 CONECT C29 3 C32 C26 C24 CONECT C26 4 C29 C20 H261 H262 CONECT C24 4 C29 C30 C31 C19 CONECT C30 3 C33 C24 H30 CONECT C31 4 C24 H311 H312 H313 CONECT C19 4 C24 CL25 C15 C14 CONECT CL25 1 C19 CONECT C15 4 C19 O21 C7 H15 CONECT O21 2 C15 H21 CONECT C14 4 C19 C20 C6 H14 CONECT C20 4 C26 C14 H201 H202 CONECT C6 4 C14 C9 C2 H6 CONECT C9 4 C6 C3 H91 H92 CONECT C3 4 C9 C10 C1 H3 CONECT C10 4 C3 H101 H102 H103 CONECT C2 4 C6 C7 C8 C1 CONECT C7 4 C15 C2 H71 H72 CONECT C8 4 C2 H81 H82 H83 CONECT C1 4 C3 C2 C5 O4 CONECT C5 3 C1 O13 C12 CONECT O13 1 C5 CONECT C12 4 C5 CL18 H121 H122 CONECT CL18 1 C12 CONECT O4 2 C1 C11 CONECT C11 3 O4 O17 C16 CONECT O17 1 C11 CONECT C16 3 C11 C22 O23 CONECT C22 3 C16 C27 H22 CONECT C27 3 C22 C28 H27 CONECT C28 3 C27 O23 H28 CONECT O23 2 C16 C28 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H15 1 C15 CONECT H21 1 O21 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H3 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H28 1 C28 END HET MOF 65 HETNAM MOF MOMETASONE FUROATE FORMUL MOF C27 H30 Cl2 O6 RESIDUE MOG 18 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 O9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 O9 C10 CONECT O9 2 C4 C8 CONECT C10 4 C8 H101 H102 H103 CONECT N2 3 C2 HN21 HN22 CONECT HN1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MOG 18 HETSYN MOG 8-METHYL-9-OXOGUANINE HETNAM MOG 5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PYRIMIDIN-7-ONE FORMUL MOG C6 H6 N4 O2 RESIDUE MOH 6 CONECT C 4 O H1 H2 H3 CONECT O 2 C HO CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT HO 1 O END HET MOH 6 HETNAM MOH METHANOL FORMUL MOH C1 H4 O1 RESIDUE MOI 40 CONECT C1 3 C3 C10 H1 CONECT C2 4 C3 C17 H21 H22 CONECT C3 3 C1 C2 C4 CONECT C4 3 C3 C5 C12 CONECT C5 4 C4 C6 C7 C13 CONECT C6 4 C5 C16 C17 H6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 N1 H81 H82 CONECT C9 4 N1 H91 H92 H93 CONECT C10 3 C1 C11 H10 CONECT C11 3 C10 C12 O1 CONECT C12 3 C4 C11 O3 CONECT C13 4 C5 C14 O3 H13 CONECT C14 4 C13 C15 O2 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C6 C15 H16 CONECT C17 4 C2 C6 N1 H17 CONECT N1 3 C8 C9 C17 CONECT O1 2 C11 HO1 CONECT O2 2 C14 HO2 CONECT O3 2 C12 C13 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET MOI 40 HETSYN MOI MORPHINE, (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORP HETSYN 2 MOI HINIAN-3,6-DIOL, MORPHIUM, MORPHIA, DOLCONTIN, DUROMORP HETSYN 3 MOI H, MORPHINA, NEPENTHE HETNAM MOI (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12- HETNAM 2 MOI METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL FORMUL MOI C17 H19 N1 O3 RESIDUE MOL 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C9 HN11 HN12 CONECT N2 3 N3 C8 C14 CONECT N3 3 N2 C11 C12 CONECT O1 1 C8 CONECT C7 4 C1 C9 H71 H72 CONECT C8 3 N2 O1 C9 CONECT C9 4 N1 C7 C8 C10 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N3 C10 H111 H112 CONECT C12 4 N3 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N2 C13 C15 H14 CONECT C15 3 C14 O2 H15 CONECT O2 1 C15 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET MOL 39 HETNAM MOL 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE FORMUL MOL C15 H19 N3 O2 RESIDUE MOM 5 CONECT MO1 3 OM3 OM1 OM2 CONECT OM3 2 MO1 HM3 CONECT OM1 1 MO1 CONECT OM2 1 MO1 CONECT HM3 1 OM3 END HET MOM 5 HETNAM MOM HYDROXY(DIOXO)MOLYBDENUM FORMUL MOM H1 Mo1 O3 RESIDUE MON 62 CONECT C1 3 N2 N3 N4 CONECT N2 3 C1 C5 C6 CONECT N3 2 C1 C7 CONECT N4 2 C1 C8 CONECT C5 4 N2 C9 H51 H52 CONECT C6 4 N2 C10 H61 H62 CONECT C7 3 N3 N11 N12 CONECT C8 3 N4 N11 S13 CONECT C9 4 C5 N14 H91 H92 CONECT C10 4 C6 N14 H101 H102 CONECT N11 2 C7 C8 CONECT N12 3 C7 C15 H12 CONECT S13 2 C8 C16 CONECT N14 3 C9 C10 H14 CONECT C15 4 N12 C17 H151 H152 CONECT C16 4 S13 C18 H161 H162 CONECT C17 4 C15 C19 H171 H172 CONECT C18 4 C16 C20 H181 H182 CONECT C19 3 C17 C21 C22 CONECT C20 4 C18 C23 H201 H202 CONECT C21 3 C19 C24 H21 CONECT C22 3 C19 C25 H22 CONECT C23 3 C20 C26 C27 CONECT C24 3 C21 C28 H24 CONECT C25 3 C22 C28 H25 CONECT C26 3 C23 C29 H26 CONECT C27 3 C23 C30 H27 CONECT C28 3 C24 C25 O31 CONECT C29 3 C26 C32 H29 CONECT C30 3 C27 C32 H30 CONECT O31 2 C28 H31 CONECT C32 3 C29 C30 CL33 CONECT CL33 1 C32 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 O31 END HET MON 62 HETNAM MON 4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPE HETNAM 2 MON RAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL FORMUL MON C24 H29 Cl1 N6 O1 S1 RESIDUE MOO 5 CONECT MO 4 O1 O2 O3 O4 CONECT O1 1 MO CONECT O2 1 MO CONECT O3 1 MO CONECT O4 1 MO END HET MOO 5 HETSYN MOO MOLYBDATE HETNAM MOO MOLYBDATE ION FORMUL MOO Mo1 O4 2- RESIDUE MOP 19 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 CM4 H4 CONECT C5 4 C4 H51 H52 H53 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET MOP 19 HETNAM MOP 4-METHYLPENTANAL FORMUL MOP C6 H12 O1 RESIDUE MOQ 118 CONECT N1 3 C1 C21 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT C2 3 C1 O1 O3 CONECT O1 1 C2 CONECT C3 4 C1 C4 H31 H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O2 N2 CONECT O2 1 C5 CONECT O3 2 C2 HO3 CONECT N2 3 C5 C6 C7 CONECT C6 4 N2 H61 H62 H63 CONECT C7 4 N2 C8 C9 H7 CONECT C8 3 C7 O4 N3 CONECT O4 1 C8 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 O5 O6 C12 CONECT O5 1 C11 CONECT O6 2 C11 HO6 CONECT C12 4 C11 N3 C13 H12 CONECT N3 3 C8 C12 HN3 CONECT C13 4 C12 C14 C15 H13 CONECT C14 3 C13 O7 N4 CONECT O7 1 C14 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 C17 C18 N4 H16 CONECT C17 3 C16 O8 N5 CONECT O8 1 C17 CONECT C18 4 C16 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT N4 3 C14 C16 HN4 CONECT C21 3 N1 O9 C22 CONECT O9 1 C21 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 N5 C25 H24 CONECT N5 3 C17 C24 HN5 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 O10 C34 H32 CONECT O10 2 C32 C33 CONECT C33 4 O10 H331 H332 H333 CONECT C34 4 C32 C35 H341 H342 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3 1 O3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO6 1 O6 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT HN5 1 N5 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET MOQ 118 HETSYN MOQ (2S,5R,6S,9S,12S,13S,16R)-2-ETHYL-9-ISOPROPYL-12-((5S,6 HETSYN 2 MOQ S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,6,13-TRIMET HETSYN 3 MOQ HYL-3,7,10,14,19-PENTAOXO-1,4,8,11,15-PENTAAZACYCLONONA HETSYN 4 MOQ DECANE-5,16-DICARBOXYLIC ACID HETNAM MOQ MOTUPORIN FORMUL MOQ C40 H63 N5 O10 RESIDUE MOR 17 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C 3 N4 O H CONECT O 1 C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 C END HET MOR 17 HETNAM MOR N-CARBONYLMORPHOLINE FORMUL MOR C5 H9 N1 O2 RESIDUE MOS 5 CONECT MO 3 S O1 O2 CONECT S 2 MO H1 CONECT O1 1 MO CONECT O2 1 MO CONECT H1 1 S END HET MOS 5 HETNAM MOS DIOXOTHIOMOLYBDENUM(VI) ION FORMUL MOS H1 Mo1 O2 S1 RESIDUE MOT 54 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 NA4 C4A CONECT NA4 3 C4 HN41 HN42 CONECT C4A 3 C4 C6 C8A CONECT C6 3 C4A C7 C9 CONECT C7 3 C6 O8 H7 CONECT O8 2 C7 C8A CONECT C8A 3 N1 C4A O8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 CM C14 CONECT CM 4 N10 HM1 HM2 HM3 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN41 1 NA4 CONECT HN42 1 NA4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET MOT 54 HETNAM MOT N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHY HETNAM 2 MOT LAMINO]-BENZOYL]-L-GLUTAMATE FORMUL MOT C20 H22 N6 O6 RESIDUE MOU 103 CONECT C 4 O O3 C31 C32 CONECT O 2 C C1 CONECT C1 3 O C2 O37 CONECT C2 4 C1 O3 C38 H2 CONECT O3 2 C C2 CONECT C4 3 C5 C9 C20 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 C10 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C11 C14 CONECT C9 4 C4 C8 C10 C23 CONECT C10 4 C6 C9 C13 C26 CONECT C11 3 C8 O12 H11 CONECT O12 1 C11 CONECT C13 4 C10 C15 H131 H132 CONECT C14 4 C8 C15 C18 H14 CONECT C15 4 C13 C14 C16 H15 CONECT C16 4 C15 C17 C19 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C14 C17 H181 H182 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C4 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C23 3 C9 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT C26 4 C10 O27 H261 H262 CONECT O27 2 C26 C28 CONECT C28 4 O27 O29 C32 H28 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 C34 H30 CONECT C31 4 C C30 O35 H31 CONECT C32 4 C C28 O33 H32 CONECT O33 2 C32 H33 CONECT C34 4 C30 H341 H342 H343 CONECT O35 2 C31 C36 CONECT C36 4 O35 H361 H362 H363 CONECT O37 1 C1 CONECT C38 4 C2 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 3 C44 O46 O47 CONECT O46 2 C45 H46 CONECT O47 1 C45 CONECT H46 1 O46 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H2 1 C2 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H28 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H25 1 O25 CONECT H30 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H31 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET MOU 103 HETSYN MOU MORINIAFUNGIN HETNAM MOU (1S,4R,5R,9S,11S)-2-({[(2S,5R,6R,7R,9S,10R)-2-(7-CARBOX HETNAM 2 MOU YHEPTYL)-6-HYDROXY-10-METHOXY-9-METHYL-3-OXO-1,4,8-TRIO HETNAM 3 MOU XASPIRO[4.5]DEC-7-YL]OXY}METHYL)-9-FORMYL-13-ISOPROPYL- HETNAM 4 MOU 5-METHYLTETRACYCLO[7.4.0.02,11.04.8]TRIDEC-12-ENE-1-CAR HETNAM 5 MOU BOXYLIC ACID FORMUL MOU C37 H54 O12 RESIDUE MOX 47 CONECT C1 3 O1 C2 N8 CONECT O1 1 C1 CONECT C2 4 C1 O61 C3 N2 CONECT O61 2 C2 C62 CONECT C62 4 O61 H621 H622 H623 CONECT C3 4 C2 N8 O4 H3 CONECT N8 3 C1 C3 C7 CONECT O4 2 C3 C5 CONECT C7 3 N8 C6 C8 CONECT C5 4 O4 C6 H51 H52 CONECT C6 3 C7 C5 C9 CONECT C9 4 C6 H91 H92 H93 CONECT C8 3 C7 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 H82 CONECT N2 3 C2 C21 HN2 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C29 C23 H22 CONECT C29 3 C22 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 H31 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C26 3 C25 C27 O26 CONECT C25 3 C24 C26 H25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O26 2 C26 H26 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H82 1 O82 CONECT HN2 1 N2 CONECT H22 1 C22 CONECT H31 1 O31 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 O26 END HET MOX 47 HETSYN MOX MOXALACTAM DERIVATIVE HETNAM MOX 7-METHOXY-3-METHYL-7-(3-METHYL-2-PHENYL-BUT-3-ENOYLAMIN HETNAM 2 MOX O)-8-OXO-5-OXA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYL HETNAM 3 MOX IC ACID FORMUL MOX C18 H18 N2 O9 RESIDUE MOY 42 CONECT S 1 C1 CONECT O3 1 C17 CONECT O4 2 C26 HO4 CONECT N1 3 C1 C4 HN1 CONECT N2 3 C1 C2 C5 CONECT C1 3 S N1 N2 CONECT C2 3 N2 C3 C6 CONECT C3 3 C2 C4 C17 CONECT C4 4 N1 C3 C24 H4 CONECT C5 4 N2 H51 H52 H53 CONECT C6 4 C2 H61 H62 H63 CONECT C17 3 O3 C3 C18 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C4 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 O4 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT HO4 1 O4 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET MOY 42 HETNAM MOY [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4 HETNAM 2 MOY -TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE FORMUL MOY C19 H18 N2 O2 S1 RESIDUE MP1 83 CONECT CU 4 N1 N2 N3 N4 CONECT C1 4 N1 H11 H12 H13 CONECT N1 4 CU C1 C11 C14 CONECT C11 3 N1 C12 C45 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 C17 CONECT C14 3 N1 C13 C15 CONECT C15 3 C14 C21 H15 CONECT C16 4 C12 H161 H162 H163 CONECT C17 4 C13 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT N2 3 CU C21 C24 CONECT C21 3 C15 N2 C22 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 C27 CONECT C24 3 N2 C23 C25 CONECT C25 3 C24 C31 H25 CONECT C26 4 C22 H261 H262 H263 CONECT C27 4 C23 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT N3 3 CU C31 C34 CONECT C31 3 C25 N3 C32 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 C37 CONECT C34 3 N3 C33 C35 CONECT C35 3 C34 C41 H35 CONECT C36 4 C32 H361 H362 H363 CONECT C37 4 C33 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O31 O32 CONECT O31 2 C39 HO31 CONECT O32 1 C39 CONECT N4 3 CU C41 C44 CONECT C41 3 C35 N4 C42 CONECT C42 3 C41 C43 C47 CONECT C43 3 C42 C44 C46 CONECT C44 3 N4 C43 C45 CONECT C45 3 C11 C44 H45 CONECT C46 4 C43 H461 H462 H463 CONECT C47 4 C42 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 3 C48 O41 O42 CONECT O41 2 C49 HO41 CONECT O42 1 C49 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HO31 1 O31 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HO41 1 O41 END HET MP1 83 HETNAM MP1 N-METHYLMESOPORPHYRIN CONTAINING COPPER FORMUL MP1 C35 H39 Cu1 N4 O4 RESIDUE MP2 37 CONECT O20 1 C19 CONECT C19 3 O20 N18 O22 CONECT N18 3 C19 C15 H18 CONECT C15 4 N18 C17 C13 H15 CONECT C17 4 C15 S21 H171 H172 CONECT S21 2 C17 H21 CONECT C13 3 C15 O14 N CONECT O14 1 C13 CONECT N 3 C13 CA HN CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O1 O2 CONECT O1 2 C HO1 CONECT O2 1 C CONECT O22 2 C19 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT H18 1 N18 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 S21 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO1 1 O1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 END HET MP2 37 HETSYN MP2 N-CARBOBENZOXY-CYSTEINYL-GLYCINE HETNAM MP2 N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE FORMUL MP2 C13 H16 N2 O5 S1 RESIDUE MP3 18 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 OH C3 H2 CONECT OH 2 C2 HO CONECT C3 4 C2 OPC H31 H32 CONECT OPC 2 C3 PC CONECT PC 4 OPC OC1 OC2 OC3 CONECT OC1 1 PC CONECT OC2 2 PC HOC2 CONECT OC3 2 PC HOC3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO 1 OH CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOC2 1 OC2 CONECT HOC3 1 OC3 END HET MP3 18 HETNAM MP3 3-PHOSPHOGLYCERIC ACID FORMUL MP3 C3 H7 O7 P1 RESIDUE MP5 24 CONECT C1 3 C2 C3 C6 CONECT C2 3 C1 N1 N2 CONECT C3 4 C1 O1 H31 H32 CONECT N1 3 C2 HN11 HN12 CONECT N2 2 C2 C4 CONECT C4 3 N2 C5 N3 CONECT C5 4 C4 H51 H52 H53 CONECT N3 2 C4 C6 CONECT C6 3 C1 N3 H6 CONECT O1 2 C3 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET MP5 24 HETNAM MP5 (4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN PHOSP HETNAM 2 MP5 HATE FORMUL MP5 C6 H10 N3 O4 P1 RESIDUE MP9 38 CONECT C1 3 C2 C5 C24 CONECT C2 3 C1 O3 C6 CONECT O3 2 C2 N4 CONECT N4 2 O3 C5 CONECT C5 3 C1 N4 O23 CONECT C6 3 C2 N7 N10 CONECT N7 2 C6 N8 CONECT N8 2 N7 N9 CONECT N9 3 N8 N10 C11 CONECT N10 2 C6 N9 CONECT C11 4 N9 C15 H111 H112 CONECT C12 3 C13 C17 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C11 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O23 2 C5 HO23 CONECT C24 4 C1 C25 H241 H242 CONECT C25 4 C24 C26 N29 H25 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO28 CONECT N29 3 C25 H291 H292 CONECT HO23 1 O23 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT HO28 1 O28 CONECT H291 1 N29 CONECT H292 1 N29 END HET MP9 38 HETSYN MP9 3-[5-(2-BENZYL-2H-TETRAZOL-5-YL)-3-HYDROXYISOXAZOL-4-YL HETSYN 2 MP9 ]-L-ALANINE; 2-BN-TET-AMPA HETNAM MP9 2-AMINO-3-[3-HYDROXY-5-(2-BENZYL-2H-5-TETRAZOLYL)-4-ISO HETNAM 2 MP9 XAZOLYL]-PROPIONIC ACID FORMUL MP9 C14 H14 N6 O4 RESIDUE MPA 53 CONECT C1 4 C2 P1 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C8 C12 O1 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C7 C11 C14 H12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT O1 2 C7 P1 CONECT O2 1 P1 CONECT P1 4 C1 O1 O2 O3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT O3 2 P1 H3 CONECT H3 1 O3 END HET MPA 53 HETNAM MPA (1R)-MENTHYL HEXYL PHOSPHONATE GROUP FORMUL MPA C16 H33 O3 P1 RESIDUE MPB 19 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C CM CONECT CM 4 O2 HM1 HM2 HM3 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 END HET MPB 19 HETNAM MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER FORMUL MPB C8 H8 O3 RESIDUE MPC 53 CONECT C1 4 C2 P1 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C8 C12 O1 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C7 C11 C14 H12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT O1 2 C7 P1 CONECT O2 1 P1 CONECT P1 4 C1 O1 O2 O3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT O3 2 P1 H3 CONECT H3 1 O3 END HET MPC 53 HETNAM MPC (1S)-MENTHYL HEXYL PHOSPHONATE GROUP FORMUL MPC C16 H33 O3 P1 RESIDUE MPD 22 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O2 CM C3 CONECT O2 2 C2 HO2 CONECT CM 4 C2 HM1 HM2 HM3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 H51 H52 H53 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HO2 1 O2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET MPD 22 HETNAM MPD (4S)-2-METHYL-2,4-PENTANEDIOL FORMUL MPD C6 H14 O2 RESIDUE MPE 32 CONECT O9 1 C7 CONECT C7 3 O9 O8 C6 CONECT O8 2 C7 H8 CONECT C6 4 C7 N5 C10 H6 CONECT N5 3 C6 O4 H5 CONECT O4 2 N5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 S1 H21 H22 CONECT S1 2 C2 H1 CONECT C10 3 C6 C11 C14 CONECT C11 3 C10 N12 H11 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C15 C14 CONECT C15 3 C13 C16 H15 CONECT C14 3 C10 C13 C18 CONECT C18 3 C14 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H8 1 O8 CONECT H6 1 C6 CONECT H5 1 N5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 S1 CONECT H11 1 C11 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET MPE 32 HETNAM MPE (1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID FORMUL MPE C12 H14 N2 O3 S1 RESIDUE MPG 65 CONECT C2 4 C3 C1 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 H183 H182 H181 CONECT O1 2 C1 CX3 CONECT C1 4 C2 O1 H12A H11 CONECT O11 1 CX3 CONECT CXD 4 O2 C21 CX3 H12 CONECT O2 2 CXD H2 CONECT C21 4 CXD O3 H212 H211 CONECT O3 2 C21 H3 CONECT CX3 3 O1 O11 CXD CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H12A 1 C1 CONECT H11 1 C1 CONECT H12 1 CXD CONECT H2 1 O2 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H3 1 O3 END HET MPG 65 HETNAM MPG 1-MONOOLEOYL-RAC-GLYCEROL FORMUL MPG C21 H40 O4 RESIDUE MPH 22 CONECT N 3 CA H HN2 CONECT CA 4 N CB P HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT P 4 CA O1 O2 O3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO2 1 O2 CONECT HO3 1 O3 END HET MPH 22 HETSYN MPH METHIONINE PHOSPHONATE HETNAM MPH (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHONIC ACID FORMUL MPH C4 H12 N1 O3 P1 S1 RESIDUE MPI 16 CONECT N1 3 C2 C6 C9 CONECT C2 3 N1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N7 3 C2 C8 HN7 CONECT C8 3 N7 C9 H8 CONECT C9 3 N1 C8 H9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 END HET MPI 16 HETNAM MPI IMIDAZO[1,2-A]PYRIDINE FORMUL MPI C7 H7 N2 1+ RESIDUE MPJ 21 CONECT N 3 CA H HN2 CONECT CA 4 N CB P HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT P 4 CA O1 O2 HP CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO2 1 O2 CONECT HP 1 P END HET MPJ 21 HETSYN MPJ METHIONINE PHOSPHINATE HETNAM MPJ (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHINIC ACID FORMUL MPJ C4 H12 N1 O2 P1 S1 RESIDUE MPL 30 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 H51 H52 CONECT C5 3 C5A C6 C4 CONECT N1 3 C1 C6 C2 CONECT C1 4 N1 H11 H12 H13 CONECT C6 3 C5 N1 H6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H21 H22 H23 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 3 C4 O H CONECT O 1 C4A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H51 1 C5A CONECT H52 1 C5A CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H6 1 C6 CONECT H21 1 C2A CONECT H22 1 C2A CONECT H23 1 C2A CONECT HO3 1 O3 CONECT H 1 C4A END HET MPL 30 HETNAM MPL N-METHYL-PYRIDOXAL-5'-PHOSPHATE FORMUL MPL C9 H13 N1 O6 P1 1+ RESIDUE MPM 44 CONECT C4 3 C3 C5 C4A CONECT C3 3 C4 C2 O1 CONECT C5 3 C4 C6 C5A CONECT C4A 3 C4 N2 H4AC CONECT C2 3 C3 N1 C2A CONECT C6 3 C5 N1 HC6 CONECT O1 2 C3 HO1 CONECT C5A 4 C5 O2 H5A1 H5A2 CONECT N2 2 C4A C CONECT N1 2 C2 C6 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT O2 2 C5A P1 CONECT C 4 N2 CA2 CA1 P2 CONECT P1 4 O2 O3 O5 O4 CONECT CA2 4 C CA3 HA21 HA22 CONECT CA1 4 C HA11 HA12 HA13 CONECT P2 4 C O8 O6 O7 CONECT O3 1 P1 CONECT O5 2 P1 HO5 CONECT O4 2 P1 HO4 CONECT O8 2 P2 HO8 CONECT O6 2 P2 HO6 CONECT O7 1 P2 CONECT CA3 4 CA2 HA31 HA32 HA33 CONECT H4AC 1 C4A CONECT HC6 1 C6 CONECT HO1 1 O1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT HO8 1 O8 CONECT HO6 1 O6 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 END HET MPM 44 HETNAM MPM (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH HETNAM 2 MPM YL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-METHYLPROPYLPHOSPHON HETNAM 3 MPM IC ACID FORMUL MPM C12 H20 N2 O8 P2 RESIDUE MPN 36 CONECT O3P 2 P HOP3 CONECT P 4 O3P O1P O2P O4' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O4' 2 P C4' CONECT C4' 4 O4' C3' H4'1 H4'2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 3 C3' S2' C1' CONECT S2' 1 C2' CONECT O3' 2 C3' C7 CONECT C7 4 O3' C6 N8 H7 CONECT C6 4 C7 C1' N5 H6 CONECT C1' 3 C2' C6 S1' CONECT S1' 1 C1' CONECT N5 3 C6 C9 H5 CONECT N8 3 C7 C10 H8 CONECT C10 3 N8 C9 N1 CONECT C9 3 N5 C10 C4 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C10 C2 H1 CONECT N2 3 C2 H21 H22 CONECT HOP3 1 O3P CONECT HOP2 1 O2P CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3' 1 C3' CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 N5 CONECT H8 1 N8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET MPN 36 HETNAM MPN PHOSPHORIC ACID MONO-(2-AMINO-4-OXO-5,6-DITHIOXO-1,5,6, HETNAM 2 MPN 7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTH HETNAM 3 MPN RACEN-7-YLMETHYL) ESTER FORMUL MPN C10 H12 N5 O6 P1 S2 RESIDUE MPO 28 CONECT S1 4 O1 O2 C1 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O4 2 C5 C6 CONECT N1 3 C3 C4 C7 CONECT C1 4 S1 C2 H11 H12 CONECT O3 2 S1 HO3 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 N1 C2 H31 H32 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 O4 C4 H51 H52 CONECT C6 4 O4 C7 H61 H62 CONECT C7 4 N1 C6 H71 H72 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET MPO 28 HETNAM MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID FORMUL MPO C7 H15 N1 O4 S1 RESIDUE MPP 29 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 OEA CZ CONECT OEA 2 CE1 CEA CONECT CEA 4 OEA HEA1 HEA2 HEA3 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OZA CONECT OZA 2 CZ CZA CONECT CZA 4 OZA HZA1 HZA2 HZA3 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO2 1 OT2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HEA1 1 CEA CONECT HEA2 1 CEA CONECT HEA3 1 CEA CONECT HE2 1 CE2 CONECT HZA1 1 CZA CONECT HZA2 1 CZA CONECT HZA3 1 CZA END HET MPP 29 HETNAM MPP 3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID FORMUL MPP C11 H14 O4 RESIDUE MPQ 23 CONECT N 3 CM CA H CONECT CM 4 N HM1 HM2 HM3 CONECT CA 4 N CG C HA1 CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA1 1 CA CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT HZ1 1 CZ CONECT HXT 1 OXT END HET MPQ 23 HETSYN MPQ METHYLAMINO-PHENYL-ACETIC ACID HETNAM MPQ N-METHYL-ALPHA-PHENYL-GLYCINE FORMUL MPQ C9 H11 N1 O2 RESIDUE MPR 11 CONECT C1 3 O C2 H1 CONECT O 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 S3 H31 H32 CONECT S3 2 C3 HS3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HS3 1 S3 END HET MPR 11 HETNAM MPR 2-MERCAPTO-PROPION ALDEHYDE FORMUL MPR C3 H6 O1 S1 RESIDUE MPS 9 CONECT CM 4 P HM1 HM2 HM3 CONECT P 4 CM O1 O2 H CONECT O1 1 P CONECT O2 2 P HO2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H 1 P CONECT HO2 1 O2 END HET MPS 9 HETNAM MPS METHYLPHOSPHINIC ACID FORMUL MPS C1 H5 O2 P1 RESIDUE MPT 12 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET MPT 12 HETNAM MPT BETA-MERCAPTOPROPIONIC ACID FORMUL MPT C3 H6 O2 S1 RESIDUE MPU 29 CONECT N2 3 C1 C3 HN2 CONECT C1 3 N2 O11 C10 CONECT O11 1 C1 CONECT C10 3 C1 N9 C5 CONECT N9 2 C10 C8 CONECT C8 3 N9 C7 C16 CONECT C7 3 C8 N6 H7 CONECT N6 2 C7 C5 CONECT C5 3 C10 N6 N4 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N13 CONECT N13 3 C3 H131 H132 CONECT C16 4 C8 O21 C26 H16 CONECT O21 2 C16 H21 CONECT C26 4 C16 O22 C28 H26 CONECT O22 2 C26 H22 CONECT C28 4 C26 O24 H281 H282 CONECT O24 2 C28 H24 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H26 1 C26 CONECT H22 1 O22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 O24 END HET MPU 29 HETSYN MPU 2-AMINO-6-((1S,2S)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H HETSYN 2 MPU )-ONE HETNAM MPU D-MONAPTERIN FORMUL MPU C9 H11 N5 O4 RESIDUE MPX 40 CONECT C1 3 C2 C6 S7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N10 3 C4 C16 H10 CONECT C16 3 N10 S25 N17 CONECT S25 1 C16 CONECT N17 3 C16 N18 H17 CONECT N18 3 N17 C23 C19 CONECT C23 4 N18 C22 H231 H232 CONECT C22 4 C23 N21 H221 H222 CONECT N21 3 C22 C24 C20 CONECT C24 4 N21 H241 H242 H243 CONECT C20 4 N21 C19 H201 H202 CONECT C19 4 N18 C20 H191 H192 CONECT S7 4 C1 N15 O14 O13 CONECT N15 3 S7 H151 H152 CONECT O14 1 S7 CONECT O13 1 S7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 N10 CONECT H17 1 N17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H151 1 N15 CONECT H152 1 N15 END HET MPX 40 HETNAM MPX 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO) HETNAM 2 MPX BENZENESULFONAMIDE FORMUL MPX C12 H19 N5 O2 S2 RESIDUE MPY 68 CONECT N1 3 C15 C16 C25 CONECT N2 2 N4 C13 CONECT C3 3 N4 N5 C14 CONECT N4 2 N2 C3 CONECT N5 2 C3 C6 CONECT C6 3 N5 C7 O8 CONECT C7 3 C6 C9 C12 CONECT O8 1 C6 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C24 H10 CONECT C11 3 C12 C24 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 N2 C14 C16 CONECT C14 3 C3 C13 C15 CONECT C15 3 N1 C14 H15 CONECT C16 3 N1 C13 H16 CONECT N17 3 C18 C22 C24 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 N17 C21 H221 H222 CONECT C23 4 N20 H231 H232 H233 CONECT C24 3 C10 C11 N17 CONECT C25 3 N1 O26 N30 CONECT O26 1 C25 CONECT C27 3 C28 C29 N30 CONECT C28 3 C27 C31 C32 CONECT C29 3 C27 C33 C34 CONECT N30 3 C25 C27 H30 CONECT C31 3 C28 C35 H31 CONECT C32 4 C28 C36 H321 H322 CONECT C33 3 C29 C35 H33 CONECT C34 4 C29 C37 H341 H342 CONECT C35 3 C31 C33 H35 CONECT C36 4 C32 H361 H362 H363 CONECT C37 4 C34 H371 H372 H373 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H30 1 N30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET MPY 68 HETNAM MPY (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-Y HETNAM 2 MPY L)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMID HETNAM 3 MPY E FORMUL MPY C28 H31 N7 O2 RESIDUE MPZ 65 CONECT O16 1 C15 CONECT C15 3 O16 C14 N17 CONECT C14 3 C15 C13 C11 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C09 H12 CONECT C11 3 C14 C10 H11 CONECT C10 3 C11 C09 H10 CONECT C09 3 C12 C10 C08 CONECT C08 4 C09 N07 H081 H082 CONECT N07 3 C08 C06 C04 CONECT C06 4 N07 C05 H061 H062 CONECT C05 4 C06 NP2 H051 H052 CONECT C04 4 N07 C03 H041 H042 CONECT C03 4 C04 NP2 H031 H032 CONECT NP2 3 C05 C03 C01 CONECT C01 4 NP2 H011 H012 H013 CONECT N17 3 C15 C18 H17 CONECT C18 3 N17 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C23 H21 CONECT C23 3 C21 C22 N24 CONECT C22 3 C18 C23 H22 CONECT N24 3 C23 C25 H24 CONECT C25 3 N24 N26 N29 CONECT N26 2 C25 C27 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 N29 C31 CONECT N29 2 C25 C30 CONECT C31 3 C30 C32 C33 CONECT C32 3 C31 C36 H32 CONECT C36 3 C32 C35 H36 CONECT C35 3 C36 N34 H35 CONECT N34 2 C35 C33 CONECT C33 3 C31 N34 H33 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 N24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H33 1 C33 END HET MPZ 65 HETSYN MPZ 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINY HETSYN 2 MPZ L)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE HETNAM MPZ 4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-Y HETNAM 2 MPZ LPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE FORMUL MPZ C28 H29 N7 O1 RESIDUE MQ0 48 CONECT C1 3 C2 C10 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 N6 C10 CONECT N6 2 C5 N7 CONECT N7 2 N6 C8 CONECT C8 3 N7 C9 C20 CONECT C9 3 C8 C10 N11 CONECT C10 3 C1 C5 C9 CONECT N11 2 C9 C12 CONECT C12 3 N11 C13 HC12 CONECT C13 3 C12 C15 HC13 CONECT C16 3 C15 C17 C22 CONECT C15 3 C13 C16 C23 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C17 C19 HC18 CONECT C19 3 C18 C21 HC19 CONECT C20 4 C8 N19 H201 H202 CONECT N19 3 C20 HN91 HN92 CONECT C21 3 C19 C22 HC21 CONECT C22 3 C16 C21 HC22 CONECT C23 3 C15 C24 C28 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C25 C27 HC26 CONECT C27 3 C26 C28 HC27 CONECT C28 3 C23 C27 HC28 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN91 1 N19 CONECT HN92 1 N19 CONECT HC21 1 C21 CONECT HC22 1 C22 CONECT HC24 1 C24 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT HC27 1 C27 CONECT HC28 1 C28 END HET MQ0 48 HETSYN MQ0 CYANOCINNOLINE HETNAM MQ0 (3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE) HETNAM 2 MQ0 -AMINE FORMUL MQ0 C24 H20 N4 RESIDUE MQ1 35 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 H71 H72 CONECT C8 3 C1 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 O20 CONECT N14 3 C5 H141 H142 CONECT O20 2 C13 C22 CONECT C22 3 O20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O32 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT O32 2 C25 C33 CONECT C33 4 O32 H331 H332 H333 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET MQ1 35 HETNAM MQ1 5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE FORMUL MQ1 C15 H14 N4 O2 RESIDUE MQ7 112 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C3 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 H451 H452 H453 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET MQ7 112 HETNAM MQ7 MENAQUINONE-7 FORMUL MQ7 C46 H64 O2 RESIDUE MQ8 125 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C1 C5 C9 CONECT C11 4 C3 C12 H111 H112 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 C46 H441 H442 CONECT C45 4 C43 H451 H452 H453 CONECT C46 4 C44 C47 H461 H462 CONECT C47 3 C46 C48 H471 CONECT C48 3 C47 C49 C50 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET MQ8 125 HETSYN MQ8 2-METHYL-3-(3,7,11,15,19,23,27,31-OCTAMETHYL-DOTRIACONT HETSYN 2 MQ8 A-2,6,10,14,18,22,26,30-OCTAENYL)-[1,4]NAPTHOQUINONE HETNAM MQ8 MENAQUINONE 8 FORMUL MQ8 C51 H72 O2 RESIDUE MQ9 138 CONECT C5 3 C5M C4 C6 CONECT C5M 4 C5 H5M3 H5M2 H5M1 CONECT C4 3 C5 O4 C3 CONECT O4 1 C4 CONECT C3 3 C4 C2 C3A CONECT C2 3 C3 C1 C3D CONECT C1 3 C2 O1 C6 CONECT O1 1 C1 CONECT C6 3 C5 C1 C7 CONECT C3A 3 C3 C3B H3A CONECT C3B 3 C3A C3C H3B CONECT C3C 3 C3B C3D H3C CONECT C3D 3 C2 C3C H3D CONECT C7 4 C6 C8 H72 H71 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H103 H102 H101 CONECT C11 4 C9 C12 H112 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H153 H152 H151 CONECT C16 4 C14 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H203 H202 H201 CONECT C21 4 C19 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H253 H252 H251 CONECT C26 4 C24 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H303 H302 H301 CONECT C31 4 C29 C32 H312 H311 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H353 H352 H351 CONECT C36 4 C34 C37 H362 H361 CONECT C37 4 C36 C38 H372 H371 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H403 H402 H401 CONECT C41 4 C39 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H453 H452 H451 CONECT C46 4 C44 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 H503 H502 H501 CONECT C51 4 C49 H513 H512 H511 CONECT H5M3 1 C5M CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT H3A 1 C3A CONECT H3B 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 C8 CONECT H103 1 C10 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H153 1 C15 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H253 1 C25 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H353 1 C35 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H38 1 C38 CONECT H403 1 C40 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H453 1 C45 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H503 1 C50 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H513 1 C51 CONECT H512 1 C51 CONECT H511 1 C51 END HET MQ9 138 HETNAM MQ9 MENAQUINONE-9 FORMUL MQ9 C56 H80 O2 RESIDUE MQD 23 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 O2 CM C3 CONECT O2 2 C2 H2 CONECT CM 4 C2 O6 HMC1 HMC2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT O6 2 CM H6 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 O2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H6 1 O6 END HET MQD 23 HETNAM MQD 2-METHYLPENTANE-1,2,4-TRIOL FORMUL MQD C6 H14 O3 RESIDUE MQI 23 CONECT S 4 O1 O2 C8 HS1 CONECT O1 1 S CONECT O2 1 S CONECT C1 3 C2 N H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S C7 C9 CONECT C9 3 C4 C8 N CONECT C10 4 C2 H101 H102 H103 CONECT N 2 C1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HS1 1 S END HET MQI 23 HETNAM MQI 8-HYDROSULFONYL-2-METHYLQUINOLINE FORMUL MQI C10 H9 N1 O2 S1 RESIDUE MQQ 83 CONECT N3 3 C2 C4 C11 CONECT O6 2 C3 C5 CONECT C2 4 N3 C3 H21A H22 CONECT C3 4 O6 C2 H31A H32 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 O6 C4 H51A H52 CONECT C11 3 N3 O1 N1 CONECT O1 1 C11 CONECT N1 3 C11 CA HN1 CONECT CA 4 N1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 4 CG CE O2 O3 CONECT CE 3 SD CD1 CD2 CONECT C 3 CA O N2 CONECT O 1 C CONECT O2 1 SD CONECT O3 1 SD CONECT CD1 3 CE CX1 HD1 CONECT CD2 3 CE CX2 HD2 CONECT CX1 3 CD1 CZ HX1 CONECT CX2 3 CD2 CZ HX2 CONECT CZ 3 CX1 CX2 HZ CONECT CM 4 CT S1 HM1 HM2 CONECT N2 3 C CA1 HN2 CONECT CA1 4 N2 CB3 CT HA1 CONECT CB3 4 CA1 CB2 HB31 HB32 CONECT CG1 3 CDB CDC CB2 CONECT CDB 3 CG1 CE1 HCD1 CONECT CDC 3 CG1 CE2 HCD2 CONECT CE1 3 CDB CZ1 HE1 CONECT CE2 3 CDC CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CB2 4 CB3 CG1 HB21 HB22 CONECT CT 4 CM CA1 HT1 HT2 CONECT C1 3 C21 C6 H1 CONECT C21 3 C1 C31 H21 CONECT C31 3 C21 C41 H31 CONECT C41 3 C31 C51 S1 CONECT C51 3 C41 C6 H51 CONECT C6 3 C1 C51 H6 CONECT S1 4 CM C41 O11 O21 CONECT O11 1 S1 CONECT O21 1 S1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HX1 1 CX1 CONECT HX2 1 CX2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN2 1 N2 CONECT HA1 1 CA1 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HCD1 1 CDB CONECT HCD2 1 CDC CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HT1 1 CT CONECT HT2 1 CT CONECT H1 1 C1 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H51 1 C51 CONECT H6 1 C6 END HET MQQ 83 HETNAM MQQ N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]P HETNAM 2 MQQ ROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLI HETNAM 3 MQQ NE-4-CARBOXAMIDE FORMUL MQQ C32 H39 N3 O7 S2 RESIDUE MQU 41 CONECT C1 4 C2 C5 N24 H1 CONECT C2 4 C1 O8 H21 H22 CONECT O8 2 C2 C14 CONECT C14 4 O8 H141 H142 H143 CONECT C5 4 C1 O11 H51 H52 CONECT O11 2 C5 C18 CONECT C18 4 O11 H181 H182 H183 CONECT N22 2 C27 C28 CONECT N23 2 C28 C29 CONECT N24 3 C1 C33 C34 CONECT N25 3 C28 H251 H252 CONECT N26 3 C29 H261 H262 CONECT C27 3 N22 C30 C36 CONECT C28 3 N22 N23 N25 CONECT C29 3 N23 N26 C30 CONECT C30 3 C27 C29 C31 CONECT C31 3 C30 C32 C34 CONECT C32 3 C31 C33 H32 CONECT C33 3 N24 C32 H33 CONECT C34 3 N24 C31 C35 CONECT C35 3 C34 C36 H35 CONECT C36 3 C27 C35 H36 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 END HET MQU 41 HETNAM MQU 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] HETNAM 2 MQU QUINAZOLINE-1,3-DIAMINE FORMUL MQU C15 H19 N5 O2 RESIDUE MR0 84 CONECT N1 3 C8 C15 HN1 CONECT C4 3 C5 C8 C3 CONECT C5 3 C4 C H5 CONECT C6 3 C O N CONECT C7 3 C2 N7A O7B CONECT C8 3 N1 C4 O1 CONECT C10 4 C13 N H101 H102 CONECT C13 4 C10 C14 H131 H132 CONECT C15 4 N1 C17 C16 H15 CONECT C17 4 C15 C28 H171 H172 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 O3 CONECT C26 3 C27 C31 F26 CONECT C28 3 C17 C27 C29 CONECT C 3 C5 C6 C1 CONECT C1 3 C C2 H1 CONECT C2 3 C7 C1 C3 CONECT C3 3 C4 C2 H3 CONECT O 1 C6 CONECT N 3 C6 C10 C9 CONECT C9 4 N C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C14 4 C13 H141 H142 H143 CONECT O1 1 C8 CONECT C16 4 C15 C18 O2 H16 CONECT C18 4 C16 N2 H181 H182 CONECT N2 3 C18 C19 HN2 CONECT C19 4 C20 N2 H191 H192 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 H25 CONECT O3 2 C24 CO CONECT C27 3 C26 C28 H27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 F30 CONECT C31 3 C26 C30 H31 CONECT O2 2 C16 HO2 CONECT CO 4 O3 HO1 HO2A HO3 CONECT N7A 3 C7 H7A1 H7A2 CONECT O7B 1 C7 CONECT F30 1 C30 CONECT F26 1 C26 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN2 1 N2 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HO2 1 O2 CONECT HO1 1 CO CONECT HO2A 1 CO CONECT HO3 1 CO CONECT H7A1 1 N7A CONECT H7A2 1 N7A END HET MR0 84 HETNAM MR0 N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-ME HETNAM 2 MR0 THOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3 HETNAM 3 MR0 ,5-TRICARBOXAMIDE FORMUL MR0 C33 H40 F2 N4 O5 RESIDUE MR1 20 CONECT C36 3 C35 C31 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 H381 H382 CONECT O37 2 C38 C34 CONECT C34 3 C35 O37 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C36 C32 C30 CONECT C30 4 C31 N H301 H302 CONECT N 3 C30 HN1 HN2 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN1 1 N CONECT HN2 1 N END HET MR1 20 HETNAM MR1 1-(1,3-BENZODIOXOL-5-YL)METHANAMINE FORMUL MR1 C8 H9 N1 O2 RESIDUE MR2 46 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 N1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C2 C6 C10 CONECT C12 4 C10 C13 C19 O1 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O4 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N1 3 C7 O5 O6 CONECT O1 2 C1 C12 CONECT O2 1 C1 CONECT O3 2 C16 HO3 CONECT O4 2 C22 HO4 CONECT O5 1 N1 CONECT O6 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET MR2 46 HETSYN MR2 MR20 HETNAM MR2 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE FORMUL MR2 C24 H15 N1 O6 RESIDUE MR3 13 CONECT CAA 4 NAF HAA1 HAA2 HAA3 CONECT NAF 3 CAA CAD CAE CONECT CAD 3 NAF CAB HAD CONECT CAB 3 CAD CAC HAB CONECT CAC 3 CAB CAE HAC CONECT CAE 3 NAF CAC HAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE END HET MR3 13 HETNAM MR3 1-METHYL-1H-PYRROLE FORMUL MR3 C5 H7 N1 RESIDUE MR9 68 CONECT C26 4 C27 N6 H261 H262 CONECT C27 4 C26 O3 H271 H272 CONECT O3 2 C27 C28 CONECT C28 4 O3 C29 H281 H282 CONECT C29 4 C28 N6 H291 H292 CONECT N6 3 C26 C29 C20 CONECT C20 3 N6 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C25 C24 CONECT C25 4 C23 F2 F3 F1 CONECT F2 1 C25 CONECT F3 1 C25 CONECT F1 1 C25 CONECT C24 3 C23 C19 H24 CONECT C19 3 C20 C24 N4 CONECT N4 3 C19 C17 HN4 CONECT C17 3 N4 O2 C12 CONECT O2 1 C17 CONECT C12 3 C17 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C10 CONECT C16 4 C15 H161 H162 H163 CONECT C10 3 C11 C15 O1 CONECT O1 2 C10 C9 CONECT C9 3 O1 N3 C5 CONECT N3 2 C9 C8 CONECT C8 3 N3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C9 C6 C2 CONECT C2 3 C5 N1 C3 CONECT N1 2 C2 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N2 H4 CONECT N2 2 C4 C1 CONECT C1 3 N1 N2 N5 CONECT N5 3 C1 C18 HN5 CONECT C18 4 N5 H181 H182 H183 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN4 1 N4 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET MR9 68 HETNAM MR9 4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2 HETNAM 2 MR9 -YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL] HETNAM 3 MR9 BENZAMIDE FORMUL MR9 C29 H27 F3 N6 O3 RESIDUE MRA 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F3 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 2 C6 C8 CONECT C8 2 C7 H8 CONECT N1 3 C3 C9 HN1 CONECT C9 3 N1 C10 C14 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 F2 CONECT C14 3 C9 C13 F1 CONECT F1 1 C14 CONECT F2 1 C13 CONECT C15 3 C10 O1 N2 CONECT O1 1 C15 CONECT N2 3 C15 O2 HN2 CONECT O2 2 N2 C16 CONECT C16 4 O2 C17 H161 H162 CONECT C17 4 C16 O3 H171 H172 CONECT O3 2 C17 HO3 CONECT F3 1 C2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 END HET MRA 38 HETNAM MRA 2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-H HETNAM 2 MRA YDROXYETHOXY)BENZAMIDE FORMUL MRA C17 H13 F3 N2 O3 RESIDUE MRC 79 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C15 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 C16 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 C12 O10 H11 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 O13 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C3 H151 H152 H153 CONECT C16 4 C8 O5 H161 H162 CONECT C1' 3 O1P O1Q C2' CONECT O1P 2 C1' HOP1 CONECT O1Q 1 C1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' O1A H9'1 H9'2 CONECT O1A 2 C1 C9' CONECT O1B 1 C1 CONECT O5 2 C5 C16 CONECT O7 2 C7 HO7 CONECT O6 2 C6 HO6 CONECT O10 2 C10 C11 CONECT C17 4 C12 H171 H172 H173 CONECT O13 2 C13 HO13 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HOP1 1 O1P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT HO7 1 O7 CONECT HO6 1 O6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HO13 1 O13 END HET MRC 79 HETSYN MRC PSEUDOMONIC ACID HETNAM MRC MUPIROCIN FORMUL MRC C26 H44 O9 RESIDUE MRD 22 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 O2 CM C3 CONECT O2 2 C2 H2 CONECT CM 4 C2 HMC1 HMC2 HMC3 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 O2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 END HET MRD 22 HETNAM MRD (4R)-2-METHYLPENTANE-2,4-DIOL FORMUL MRD C6 H14 O2 RESIDUE MRE 35 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N10 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 OXT O CONECT CHX 4 N10 HHX1 HHX2 HHX3 CONECT CHZ 4 N10 HHZ1 HHZ2 HHZ3 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT OXT 2 C HXT CONECT O 1 C CONECT N10 3 C4' CHX CHZ CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT HXT 1 OXT CONECT HHX1 1 CHX CONECT HHX2 1 CHX CONECT HHX3 1 CHX CONECT HHZ1 1 CHZ CONECT HHZ2 1 CHZ CONECT HHZ3 1 CHZ END HET MRE 35 HETSYN MRE METHYL RED HETNAM MRE 2-(4-DIMETHYLAMINOPHENYL)DIAZENYLBENZOIC ACID FORMUL MRE C15 H15 N3 O2 RESIDUE MRG 47 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT N2 3 C2 C21 H21 CONECT C21 4 N2 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 S24 H231 H232 CONECT S24 2 C23 H24 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H21 1 N2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 S24 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET MRG 47 HETNAM MRG N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'-MONOPHOSPHAT HETNAM 2 MRG E FORMUL MRG C13 H20 N5 O7 P1 S1 RESIDUE MRK 35 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 S1 N4 N6 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 C10 CONECT O8 1 C7 CONECT C9 3 C10 C15 N23 CONECT C10 3 C7 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 S16 CONECT C13 3 C12 F14 C15 CONECT F14 1 C13 CONECT C15 3 C9 C13 H15 CONECT S16 2 C12 C18 CONECT N17 3 C18 C21 C22 CONECT C18 3 S16 N17 N19 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 N17 C20 H21 CONECT C22 4 N17 H221 H222 H223 CONECT N23 3 C9 H231 H232 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 END HET MRK 35 HETNAM MRK 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL HETNAM 2 MRK ]-N-(1,3-THIAZOL-2-YL)BENZAMIDE FORMUL MRK C14 H12 F1 N5 O1 S2 RESIDUE MRM 22 CONECT NB 3 CM1 HNB1 HNB2 CONECT CM1 4 NB CM2 CM5 HM1 CONECT CM2 4 CM1 CM3 HM21 HM22 CONECT CM5 4 CM1 CM4 HM51 HM52 CONECT CM3 4 CM2 NM HM31 HM32 CONECT NM 3 CM3 CM4 C CONECT CM4 4 CM5 NM HM41 HM42 CONECT C 3 NM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HM1 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HXT 1 OXT END HET MRM 22 HETNAM MRM 4-AMINOPIPERIDINE-1-CARBOXYLIC ACID FORMUL MRM C6 H12 N2 O2 RESIDUE MRP 26 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 O3 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 C7 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET MRP 26 HETNAM MRP 3-O-METHYL-ALPHA-L-RHAMNOPYRANOSIDE FORMUL MRP C7 H14 O5 RESIDUE MRR 128 CONECT O7A 2 P3B HO7 CONECT P3B 4 O7A O8A O9A O3B CONECT O8A 1 P3B CONECT O9A 2 P3B HO9 CONECT O3B 2 P3B C3B CONECT C3B 4 O3B C2B C4B H3' CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H3 CONECT C1B 4 C2B N9A O4B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H4 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H201 H202 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H181 H182 H183 CONECT CEP 4 CBP H191 H192 H193 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H171 H172 CONECT C6P 4 C7P C5P H161 H162 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H11 H12 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C13 C3 H2 CONECT C13 4 C2 H131 H132 H133 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C14 H121 H122 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HO7 1 O7A CONECT HO9 1 O9A CONECT H3' 1 C3B CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H1' 1 C1B CONECT H4 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO2 1 O2A CONECT HO5 1 O5A CONECT H201 1 CCP CONECT H202 1 CCP CONECT H181 1 CDP CONECT H182 1 CDP CONECT H183 1 CDP CONECT H191 1 CEP CONECT H192 1 CEP CONECT H193 1 CEP CONECT H10 1 CAP CONECT H1 1 OAP CONECT HN8 1 N8P CONECT H171 1 C7P CONECT H172 1 C7P CONECT H161 1 C6P CONECT H162 1 C6P CONECT HN4 1 N4P CONECT H11 1 C3P CONECT H12 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET MRR 128 HETSYN MRR [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-METHYLTETRAD HETSYN 2 MRR ECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDRO HETSYN 3 MRR XY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY HETSYN 4 MRR -PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHO HETSYN 5 MRR NIC ACID HETNAM MRR (R)-2-METHYLMYRISTOYL-COENZYME A FORMUL MRR C36 H64 N7 O17 P3 S1 RESIDUE MRS 128 CONECT O7A 2 P3B HO7 CONECT P3B 4 O7A O8A O9A O3B CONECT O8A 1 P3B CONECT O9A 2 P3B HO9 CONECT O3B 2 P3B C3B CONECT C3B 4 O3B C2B C4B H3' CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H3 CONECT C1B 4 C2B N9A O4B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H4 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H201 H202 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H181 H182 H183 CONECT CEP 4 CBP H191 H192 H193 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H171 H172 CONECT C6P 4 C7P C5P H161 H162 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H11 H12 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C13 C3 H2 CONECT C13 4 C2 H131 H132 H133 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C14 H121 H122 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HO7 1 O7A CONECT HO9 1 O9A CONECT H3' 1 C3B CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H1' 1 C1B CONECT H4 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO2 1 O2A CONECT HO5 1 O5A CONECT H201 1 CCP CONECT H202 1 CCP CONECT H181 1 CDP CONECT H182 1 CDP CONECT H183 1 CDP CONECT H191 1 CEP CONECT H192 1 CEP CONECT H193 1 CEP CONECT H10 1 CAP CONECT H1 1 OAP CONECT HN8 1 N8P CONECT H171 1 C7P CONECT H172 1 C7P CONECT H161 1 C6P CONECT H162 1 C6P CONECT HN4 1 N4P CONECT H11 1 C3P CONECT H12 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET MRS 128 HETSYN MRS [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-METHYLTETRAD HETSYN 2 MRS ECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDRO HETSYN 3 MRS XY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY HETSYN 4 MRS -PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHO HETSYN 5 MRS NIC ACID HETNAM MRS (S)-2-METHYLMYRISTOYL-COENZYME A FORMUL MRS C36 H64 N7 O17 P3 S1 RESIDUE MRX 35 CONECT BR 1 C6 CONECT C6 3 BR C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N9 C2 CONECT N9 3 C3 C8 HN9 CONECT C8 3 N9 C18 C7 CONECT C18 3 C8 N20 O19 CONECT N20 3 C18 H201 H202 CONECT O19 1 C18 CONECT C7 3 C8 C2 S10 CONECT C2 3 C1 C3 C7 CONECT S10 4 C7 O16 O17 N11 CONECT O16 1 S10 CONECT O17 1 S10 CONECT N11 3 S10 C15 C12 CONECT C15 4 N11 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 N11 C13 H121 H122 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 END HET MRX 35 HETNAM MRX 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxa HETNAM 2 MRX mide FORMUL MRX C13 H14 Br1 N3 O3 S1 RESIDUE MRY 18 CONECT OAB 2 CAA HAB CONECT CAA 4 OAB CAC HAA1 HAA2 CONECT CAC 4 CAA OAD CAE HAC CONECT OAD 2 CAC HAD CONECT CAE 4 CAC OAF CAG HAE CONECT OAF 2 CAE HAF CONECT CAG 4 CAE OAH HAG1 HAG2 CONECT OAH 2 CAG HAH CONECT HAB 1 OAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAC 1 CAC CONECT HAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 OAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH 1 OAH END HET MRY 18 HETNAM MRY MESO-ERYTHRITOL FORMUL MRY C4 H10 O4 RESIDUE MS1 91 CONECT OE1 2 CD HE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA C17 HN CONECT C17 3 N O17 C14 CONECT O17 1 C17 CONECT C14 3 C17 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C16 N10 CONECT C16 3 C11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N10 3 C11 C42 C9 CONECT C42 3 N10 O42 C2P CONECT O42 1 C42 CONECT C2P 3 C42 C3P H2P CONECT C3P 3 C2P C4P H3P CONECT C4P 3 C3P C5P N9 CONECT C5P 3 C4P N7 C6 CONECT N7 2 C5P C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4P C8 C1 CONECT C1 4 N9 O1 C2 H1 CONECT O1 2 C1 C4 CONECT C4 4 O1 C5 C3 H4 CONECT C5 4 C4 O6 H51 H52 CONECT O6 2 C5 P CONECT P 4 O6 O9 O8 O7 CONECT O9 1 P CONECT O8 2 P HO8 CONECT O7 2 P HO7 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C6 3 C5P O62 N1 CONECT O62 1 C6 CONECT N1 3 C6 HN11 HN12 CONECT C9 4 N10 C6F H91 H92 CONECT C6F 3 C9 N5F C7F CONECT N5F 2 C6F C4A CONECT C4A 3 N5F C8A C4F CONECT C8A 3 C4A N1F C8F CONECT N1F 2 C8A C2F CONECT C2F 3 N1F N2F N3F CONECT N2F 3 C2F H2F1 H2F2 CONECT N3F 3 C2F C4F H3F CONECT C4F 3 C4A N3F O4F CONECT O4F 1 C4F CONECT C8F 3 C8A C7F H8F CONECT C7F 3 C6F C8F H7F CONECT C 3 CA O OT CONECT O 1 C CONECT OT 2 C HOT CONECT HE1 1 OE1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H2P 1 C2P CONECT H3P 1 C3P CONECT H8 1 C8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H2F1 1 N2F CONECT H2F2 1 N2F CONECT H3F 1 N3F CONECT H8F 1 C8F CONECT H7F 1 C7F CONECT HOT 1 OT END HET MS1 91 HETSYN MS1 BETA-DADF, MSA, MULTISUBSTRATE ADDUCT INHIBITOR HETNAM MS1 2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN HETNAM 2 MS1 -6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- DIHYDROXY-5-PHOSPH HETNAM 3 MS1 ONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-3H-IMIDAZOL-4-YL]-A HETNAM 4 MS1 CRYLOYL}-AMINO)-BENZOYLAMINO]- PENTANEDIOIC ACID FORMUL MS1 C32 H34 N9 O15 P1 RESIDUE MS2 37 CONECT C 4 C17 H1 H2 H3 CONECT BR1 1 C1 CONECT C1 3 BR1 C2A C2B CONECT C2A 3 C1 C3A H2A CONECT C3A 3 C2A C4 H3A CONECT C4 3 C3A C3B C5 CONECT C3B 3 C4 C2B H3B CONECT C2B 3 C1 C3B H2B CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 H61 H62 H63 CONECT N1 3 C5 C7 H99 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 4 C7 C9A C17 S9B CONECT C9A 4 C8 CL15 CL16 C17 CONECT CL15 1 C9A CONECT CL16 1 C9A CONECT C17 4 C C8 C9A H17 CONECT O9B 1 S9B CONECT S9B 3 C8 O9B C12 CONECT C12 4 S9B H121 H122 H123 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H99 1 N1 CONECT H17 1 C17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET MS2 37 HETNAM MS2 2,2-DICHLORO-1-METHANESULFINYL-3-METHYL-CYCLOPROPANECAR HETNAM 2 MS2 BOXYLIC ACID [1-(4-BROMO-PHENYL)-ETHYL]-AMIDE FORMUL MS2 C14 H16 Br1 Cl2 N1 O2 S1 RESIDUE MS3 108 CONECT C01 3 C02 C06 C31 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 H5 CONECT C06 3 C01 C05 H6 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H8 CONECT C09 3 C08 C10 H9 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C34 H15 CONECT C16 4 C15 C17 O33 H16 CONECT C17 4 C16 C18 O32 H17 CONECT C18 4 C17 C19 O30 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C26 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 3 C22 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C51 H291 H292 CONECT O30 2 C18 C31 CONECT C31 4 C01 O30 H311 H312 CONECT O32 2 C17 H32 CONECT O33 2 C16 H33 CONECT C34 3 C15 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 C41 H37 CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT C41 3 C37 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 C45 H441 H442 CONECT C45 3 C44 C46 N50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 N50 H49 CONECT N50 2 C45 C49 CONECT C51 3 C29 C52 N56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 N56 H55 CONECT N56 2 C51 C55 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H8 1 C08 CONECT H9 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 END HET MS3 108 HETSYN MS3 INHIBITOR MSA367 HETNAM MS3 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL HETNAM 2 MS3 -PYRIDINE] FORMUL MS3 C42 H52 N6 O8 RESIDUE MSA 17 CONECT N 3 CA CN H CONECT CA 4 N C SB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CN 4 N HN1 HN2 HN3 CONECT SB 2 CA CG CONECT CG 4 SB HG1 HG2 HG3 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET MSA 17 HETNAM MSA (2-S-METHYL) SARCOSINE FORMUL MSA C4 H9 N1 O2 S1 RESIDUE MSB 19 CONECT S 4 OB1 OB2 CG HS1 CONECT OB1 1 S CONECT OB2 1 S CONECT CG 3 S CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ CH CONECT CH 4 OH HH1 HH2 HH3 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HS1 1 S END HET MSB 19 HETNAM MSB 1-METHYLOXY-4-SULFONE-BENZENE FORMUL MSB C7 H8 O3 S1 RESIDUE MSC 83 CONECT C01 4 O02 C03 C31 H011 CONECT O02 2 C01 H021 CONECT C03 4 C01 O04 C12 H031 CONECT O04 2 C03 C05 CONECT C05 4 O04 C06 H051 H052 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C06 C10 H111 CONECT C12 3 C03 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H141 CONECT C15 4 N14 C16 C23 H151 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C15 C22 O24 H231 CONECT O24 2 C23 H241 CONECT C31 4 C01 O32 C33 H311 CONECT O32 2 C31 H321 CONECT C33 4 C31 O34 C42 H331 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT C42 3 C33 O43 N44 CONECT O43 1 C42 CONECT N44 3 C42 C45 H441 CONECT C45 4 N44 C46 H451 H452 CONECT C46 3 C45 C47 C51 CONECT C47 3 C46 C48 F CONECT C48 3 C47 C49 H481 CONECT C49 3 C48 C50 H491 CONECT C50 3 C49 C51 H501 CONECT C51 3 C46 C50 CL CONECT CL 1 C51 CONECT F 1 C47 CONECT H011 1 C01 CONECT H021 1 O02 CONECT H031 1 C03 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H141 1 N14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H241 1 O24 CONECT H311 1 C31 CONECT H321 1 O32 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H441 1 N44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 C48 CONECT H491 1 C49 CONECT H501 1 C50 END HET MSC 83 HETSYN MSC INHIBITOR MSL370 HETNAM MSC 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO HETNAM 2 MSC -6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE FORMUL MSC C36 H36 Cl1 F1 N2 O7 RESIDUE MSD 45 CONECT C2 3 C3 C7 C42 CONECT C3 3 C2 N4 HC3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C2 C6 HC7 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 S10 N11 CONECT S10 1 C9 CONECT N11 3 C9 C12 H11N CONECT C12 4 N11 C13 C14 H12C CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C12 C13 C15 H14C CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C18 O41 CONECT C18 3 C16 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 3 C19 C21 C23 CONECT C21 3 C15 C20 O22 CONECT O22 2 C21 H22O CONECT C23 3 C20 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 H251 H252 H253 CONECT O41 2 C16 C44 CONECT C42 2 C2 N43 CONECT N43 1 C42 CONECT C44 4 O41 H441 H442 H443 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HN8 1 N8 CONECT H11N 1 N11 CONECT H12C 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14C 1 C14 CONECT H18C 1 C18 CONECT H19C 1 C19 CONECT H22O 1 O22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET MSD 45 HETNAM MSD 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL] HETNAM 2 MSD -3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA FORMUL MSD C19 H18 N4 O3 S1 RESIDUE MSE 20 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SE HG2 HG3 CONECT SE 2 CG CE CONECT CE 4 SE HE1 HE2 HE3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET MSE 20 HETNAM MSE SELENOMETHIONINE FORMUL MSE C5 H11 N1 O2 Se1 RESIDUE MSF 11 CONECT O5 1 C1 CONECT O6 1 C1 CONECT C1 3 O5 O6 C2 CONECT C2 4 C1 SE3 H21 H22 CONECT SE3 2 C2 C4 CONECT C4 4 SE3 H41 H42 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MSF 11 HETNAM MSF [METHYLSELENO]ACETATE FORMUL MSF C3 H5 O2 Se1 1- RESIDUE MSG 36 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 C1 C5 CONECT C1 4 N7 H11 H12 H13 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 S6 N1 CONECT S6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET MSG 36 HETNAM MSG 7-METHYL-6-THIO-GUANOSINE FORMUL MSG C11 H15 N5 O4 S1 RESIDUE MSH 26 CONECT S1 4 O2 O3 C4 C7 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C4 4 S1 HC41 HC42 HC43 CONECT C5 4 C6 HC51 HC52 HC53 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 S1 C6 C8 HC71 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 H101 H102 H103 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC53 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MSH 26 HETNAM MSH 3-METHANESULFONYL-HEXANE FORMUL MSH C7 H16 O2 S1 RESIDUE MSI 48 CONECT S1 4 N2 O4 O5 C5 CONECT N1 3 C2 C8 C1 CONECT N2 3 S1 C20 C12 CONECT O1 2 C13 C14 CONECT O2 1 C2 CONECT O3 1 C3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C2 3 N1 O2 C3 CONECT C3 3 O3 C2 C9 CONECT C4 3 C5 C9 HC4 CONECT C5 3 S1 C4 C6 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C20 4 N2 C10 C13 H20 CONECT C10 4 C20 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N2 C11 H121 H122 CONECT C13 4 O1 C20 H131 H132 CONECT C14 3 O1 C15 C19 CONECT C15 3 C14 C16 HC15 CONECT C16 3 C15 C17 HC16 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C17 C19 HC18 CONECT C19 3 C14 C18 HC19 CONECT C1 4 N1 HC11 HC12 HC13 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H20 1 C20 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HC15 1 C15 CONECT HC16 1 C16 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC19 1 C19 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 END HET MSI 48 HETNAM MSI 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H- HETNAM 2 MSI INDOLE-2,3-DIONE FORMUL MSI C20 H20 N2 O5 S1 RESIDUE MSL 23 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 4 CG OE NE CE CONECT OE 1 SD CONECT NE 2 SD HE CONECT CE 4 SD HE1 HE2 HE3 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE 1 NE CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET MSL 23 HETSYN MSL METHIONINE SULFOXIMINE HETNAM MSL (2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID FORMUL MSL C5 H12 N2 O3 S1 RESIDUE MSM 9 CONECT CB1 4 SG1 HB11 HB12 HB13 CONECT SG1 2 CB1 CD1 CONECT CD1 4 SG1 HD11 HD12 HD13 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET MSM 9 HETNAM MSM (METHYLSULFANYL)METHANE FORMUL MSM C2 H6 S1 RESIDUE MSN 24 CONECT C5 4 N5 C4 C1 H5 CONECT N5 3 C5 HN51 HN52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C5 C2 S6 H1 CONECT S6 2 C1 C7 CONECT C7 4 S6 H71 H72 H73 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET MSN 24 HETNAM MSN (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2 HETNAM 2 MSN ,3-TRIOL FORMUL MSN C6 H13 N1 O3 S1 RESIDUE MSO 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT CG 4 CB SE HG2 HG3 CONECT SE 3 CG OE CE CONECT OE 1 SE CONECT CE 4 SE HE1 HE2 HE3 CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MSO 21 HETNAM MSO SELENOMETHIONINE SELENOXIDE FORMUL MSO C5 H11 N1 O3 Se1 RESIDUE MSP 56 CONECT N2 3 CA HN21 HN22 CONECT CA 4 N2 CB C9 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C9 3 CA N8 O1 CONECT N8 3 C9 S1 HN8 CONECT S1 4 N8 O1S O2S O5' CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O5' 2 S1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 4 N9 C5 N3 H4 CONECT O1 1 C9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HN8 1 N8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 CONECT H3 1 C2 CONECT H4 1 C4 END HET MSP 56 HETNAM MSP 5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENOSINE FORMUL MSP C15 H25 N7 O7 S2 RESIDUE MSQ 40 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 N12 CONECT C7 3 C4 C8 H71 CONECT C8 3 C7 C9 O26 CONECT C9 3 C8 C10 O31 CONECT C10 3 C5 C9 H101 CONECT N12 3 C6 C14 H121 CONECT C14 3 N12 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 S21 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT S21 2 C16 C22 CONECT C22 4 S21 H221 H222 H223 CONECT O26 2 C8 C27 CONECT C27 4 O26 H271 H272 H273 CONECT O31 2 C9 C32 CONECT C32 4 O31 H321 H322 H323 CONECT H21 1 C2 CONECT H71 1 C7 CONECT H101 1 C10 CONECT H121 1 N12 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET MSQ 40 HETNAM MSQ 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE FORMUL MSQ C17 H17 N3 O2 S1 RESIDUE MSR 20 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O17 C15 CONECT O17 2 C14 HO17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO17 1 O17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET MSR 20 HETNAM MSR 4-(1H-IMIDAZOL-1-YL)PHENOL FORMUL MSR C9 H8 N2 O1 RESIDUE MSS 38 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 H5 CONECT C6 4 N5 C7 C1' H6 CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 H8 CONECT C9 3 C4 N5 C10 CONECT C10 3 N1 N8 C9 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 C1' MOM1 CONECT C2' 3 C1' S2' C3' CONECT S2' 2 C2' MOM1 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 2 P HP1 CONECT O2P 2 P HP2 CONECT O3P 1 P CONECT MOM1 3 S1' S2' OM1 CONECT OM1 1 MOM1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3 1 N3 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HP1 1 O1P CONECT HP2 1 O2P END HET MSS 38 HETNAM MSS (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM FORMUL MSS C10 H12 Mo1 N5 O7 P1 S2 RESIDUE MST 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 S7 N3 CONECT S7 2 C2 C8 CONECT C8 4 S7 H83 H82 H81 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 N5 CONECT N9 3 C4 C10 H9 CONECT C10 4 N9 C11 C12 C13 CONECT C11 4 C10 H113 H112 H111 CONECT C12 4 C10 H123 H122 H121 CONECT C13 4 C10 H133 H132 H131 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N14 CONECT N14 3 C6 C15 H14 CONECT C15 4 N14 C16 H152 H151 CONECT C16 4 C15 H163 H162 H161 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H9 1 N9 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H123 1 C12 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H133 1 C13 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H14 1 N14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H163 1 C16 CONECT H162 1 C16 CONECT H161 1 C16 END HET MST 35 HETNAM MST 2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE FORMUL MST C10 H19 N5 S1 RESIDUE MSU 17 CONECT C1 3 O1 C2 OXT CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 OT1 OT2 CONECT OT1 1 C4 CONECT OT2 2 C4 CT CONECT CT 4 OT2 HT1 HT2 HT3 CONECT OXT 2 C1 HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HT1 1 CT CONECT HT2 1 CT CONECT HT3 1 CT CONECT HXT 1 OXT END HET MSU 17 HETNAM MSU SUCCINIC ACID MONOMETHYL ESTER FORMUL MSU C5 H8 O4 RESIDUE MT1 56 CONECT N1 3 C2 C8A H1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA21 HA22 CONECT N3 2 C2 C4 CONECT C4 3 N3 NA4 C4A CONECT NA4 3 C4 HA41 HA42 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 CM C14 CONECT CM 4 N10 HM1 HM2 HM3 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 2 CT HO1 CONECT O2 1 CT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT H 1 N CONECT H1 1 N1 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT HA41 1 NA4 CONECT HA42 1 NA4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA 1 CA CONECT HO1 1 O1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET MT1 56 HETSYN MT1 METHOTREXATE PROTONATED AT N1 HETNAM MT1 N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)A HETNAM 2 MT1 MINO}BENZOYL)-L-GLUTAMIC ACID FORMUL MT1 C20 H23 N8 O5 1+ RESIDUE MTA 35 CONECT CS 4 S5' HCS1 HCS2 HCS3 CONECT S5' 2 CS C5' CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET MTA 35 HETNAM MTA 5'-DEOXY-5'-METHYLTHIOADENOSINE FORMUL MTA C11 H15 N5 O3 S1 RESIDUE MTB 40 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' CT3 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT CT3 4 C3' CHV CHW CHX CONECT CHV 4 CT3 H11 H12 H13 CONECT CHW 4 CT3 H21 H22 H23 CONECT CHX 4 CT3 H31 H32 H33 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H11 1 CHV CONECT H12 1 CHV CONECT H13 1 CHV CONECT H21 1 CHW CONECT H22 1 CHW CONECT H23 1 CHW CONECT H31 1 CHX CONECT H32 1 CHX CONECT H33 1 CHX CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET MTB 40 HETNAM MTB 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID FORMUL MTB C17 H18 N2 O3 RESIDUE MTC 43 CONECT C1 4 C2 C12 H11A H12 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 2 C5 C7 CONECT C7 2 C6 C8 CONECT C8 4 C7 C9 C13 O8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 O10 CONECT C11 3 C10 C12 N11 CONECT C12 3 C1 C11 C13 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 S1 H151 H152 CONECT C16 4 S3 H161 H162 H163 CONECT C17 3 O71 O72 N11 CONECT C18 4 O72 H181 H182 H183 CONECT O8 2 C8 HO8 CONECT O10 1 C10 CONECT O71 1 C17 CONECT O72 2 C17 C18 CONECT N11 3 C11 C17 H11 CONECT S1 2 C15 S2 CONECT S2 2 S1 S3 CONECT S3 2 C16 S2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO8 1 O8 CONECT H11 1 N11 END HET MTC 43 HETNAM MTC [1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-B HETNAM 2 MTC ICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-CARBAMIC HETNAM 3 MTC ACID METHYL ESTER FORMUL MTC C18 H17 N1 O4 S3 RESIDUE MTD 11 CONECT O5 1 C1 CONECT O6 1 C1 CONECT C1 3 O5 O6 C2 CONECT C2 4 C1 TE3 H21 H22 CONECT TE3 2 C2 C4 CONECT C4 4 TE3 H41 H42 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MTD 11 HETNAM MTD [METHYLTELLURO]ACETATE FORMUL MTD C3 H5 O2 Te1 1- RESIDUE MTE 38 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 HN5 CONECT C6 4 N5 C7 C1' H6 CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 HN8 CONECT C9 3 C4 N5 C10 CONECT C10 3 N1 N8 C9 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 C1' H1S CONECT C2' 3 C1' S2' C3' CONECT S2' 2 C2' H2S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H1S 1 S1' CONECT H2S 1 S2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET MTE 38 HETNAM MTE PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8 HETNAM 2 MTE A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRAC HETNAM 3 MTE EN-7-YLMETHYL)ESTER FORMUL MTE C10 H14 N5 O6 P1 S2 RESIDUE MTF 9 CONECT C 3 S N H CONECT S 1 C CONECT N 3 C CM HN CONECT CM 4 N HM1 HM2 HM3 CONECT H 1 C CONECT HN 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MTF 9 HETNAM MTF N-METHYLTHIOFORMAMIDE FORMUL MTF C2 H5 N1 S1 RESIDUE MTG 11 CONECT O5 1 C1 CONECT O6 1 C1 CONECT C1 3 O5 O6 C2 CONECT C2 4 C1 S3 H21 H22 CONECT S3 2 C2 C4 CONECT C4 4 S3 H41 H42 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MTG 11 HETNAM MTG [METHYLTHIO]ACETATE FORMUL MTG C3 H5 O2 S1 1- RESIDUE MTH 36 CONECT CS 4 S5' HCS1 HCS2 HCS3 CONECT S5' 2 CS C5' CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'1 CONECT O4' 2 C4' C1' CONECT C2' 4 O2' C3' C1' H2'1 CONECT O2' 2 C2' HO21 CONECT C3' 4 C4' C2' O3' H3'1 CONECT O3' 2 C3' HO31 CONECT C1' 4 O4' C2' N9 H1'1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 HC81 CONECT C7 3 C8 C5 HC71 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC21 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H2'1 1 C2' CONECT HO21 1 O2' CONECT H3'1 1 C3' CONECT HO31 1 O3' CONECT H1'1 1 C1' CONECT HC81 1 C8 CONECT HC71 1 C7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC21 1 C2 END HET MTH 36 HETSYN MTH 5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN HETNAM MTH 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFAN HETNAM 2 MTH YLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL FORMUL MTH C12 H16 N4 O3 S1 RESIDUE MTI 37 CONECT CS 4 S5' HS1 HS2 HS3 CONECT S5' 2 CS C5' CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 4 C4' C1' H4'1 H4'2 CONECT C2' 4 O2' C3' C1' H1 CONECT O2' 2 C2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT H3 1 C2 END HET MTI 37 HETSYN MTI (1S)-1-(0-DEAZAHYPOXANTHIN-9-YL)-1,4-DIDEOXY-1,4-IMINO- HETSYN 2 MTI 5-METHYLTHIO-D-RIBITOL, MT-IMMUCILLIN-H, MT-IMMH HETNAM MTI 3,4-DIHYDROXY-2-[(METHYLSULFANYL)METHYL]-5-(4-OXO-4,5-D HETNAM 2 MTI IHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)PYRROLIDINIUM FORMUL MTI C12 H17 N4 O3 S1 1+ RESIDUE MTJ 30 CONECT N 3 CN CA HN1 CONECT CN 4 N HN1A HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OM CE2 CONECT OM 2 CZ CM CONECT CM 4 OM HM1 HM2 HM3 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O27 O28 CONECT O27 1 C CONECT O28 2 C H28 CONECT HN1 1 N CONECT HN1A 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT H28 1 O28 END HET MTJ 30 HETNAM MTJ N,O-DIMETHYL-L-TYROSINE FORMUL MTJ C11 H15 N1 O3 RESIDUE MTK 79 CONECT CAQ 3 CAS CBG HAQ CONECT CAS 3 CAQ CBK HAS CONECT CBK 3 CAS CAR CBL CONECT CAR 3 CBK CAO HAR CONECT CAO 3 CAR CBE HAO CONECT CBE 3 CAO CLAF CAU CONECT CLAF 1 CBE CONECT CAU 3 CBE CBL HAU CONECT CBL 3 CBK CAU NBB CONECT NBB 2 CBL CBG CONECT CBG 3 CAQ NBB CAH CONECT CAH 4 CBG CAG HAH1 HAH2 CONECT CAG 4 CAH CBF HAG1 HAG2 CONECT CBF 3 CAG CAT CAL CONECT CAT 3 CBF CBI HAT CONECT CAL 3 CBF CAK HAL CONECT CAK 3 CAL CAN HAK CONECT CAN 3 CAK CBI HAN CONECT CBI 3 CAT CAN CBM CONECT CBM 4 CBI SBC CAW HBM CONECT SBC 2 CBM CAZ CONECT CAZ 4 SBC CBO HAZ1 HAZ2 CONECT CBO 4 CAZ CAX CAY CBA CONECT CAX 4 CBO CAY HAX1 HAX2 CONECT CAY 4 CBO CAX HAY1 HAY2 CONECT CBA 4 CBO CBD HBA1 HBA2 CONECT CBD 3 CBA OAC OAD CONECT OAC 2 CBD HOAC CONECT OAD 1 CBD CONECT CAW 4 CBM CAV HAW1 HAW2 CONECT CAV 4 CAW CBH HAV1 HAV2 CONECT CBH 3 CAV CAM CBJ CONECT CAM 3 CBH CAI HAM CONECT CAI 3 CAM CAJ HAI CONECT CAJ 3 CAI CAP HAJ CONECT CAP 3 CAJ CBJ HAP CONECT CBJ 3 CBH CAP CBN CONECT CBN 4 CBJ CAA CAB OAE CONECT CAA 4 CBN HAA1 HAA2 HAA3 CONECT CAB 4 CBN HAB1 HAB2 HAB3 CONECT OAE 2 CBN HOAE CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAU 1 CAU CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAT 1 CAT CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HBM 1 CBM CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HOAC 1 OAC CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HOAE 1 OAE END HET MTK 79 HETSYN MTK {1-[({(1R)-1-{3-[2-(7-CHLOROQUINOLIN-2-YL)ETHYL]PHENYL} HETSYN 2 MTK -3-[2-(1-HYDROXY-1-METHYLETHYL)PHENYL]PROPYL}THIO)METHY HETSYN 3 MTK L]CYCLOPROPYL}ACETIC ACID HETNAM MTK MONTELUKAST FORMUL MTK C35 H38 Cl1 N1 O3 S1 RESIDUE MTL 26 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET MTL 26 HETNAM MTL D-MANNITOL FORMUL MTL C6 H14 O6 RESIDUE MTM 39 CONECT CS 4 S5' HCS1 HCS2 HCS3 CONECT S5' 2 CS C5' CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN4 CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 4 C5 N6 N1 H6 CONECT N6 3 C6 H61 H62 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN4 1 N4' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H7 1 N7 CONECT H6 1 C6 CONECT H61 1 N6 CONECT H62 1 N6 CONECT HN1 1 N1 CONECT H2 1 C2 END HET MTM 39 HETSYN MTM (1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5- HETSYN 2 MTM METHYLTHIO-D-RIBITOL HETNAM MTM (3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[ HETNAM 2 MTM (METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL FORMUL MTM C12 H19 N5 O2 S1 RESIDUE MTN 29 CONECT O1 2 N1 HO1 CONECT N1 3 O1 C1 C5 CONECT C1 4 N1 C2 C8 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 S1 H41 H42 CONECT S1 2 C4 HS1 CONECT C5 4 N1 C3 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C8 4 C1 H81 H82 H83 CONECT C9 4 C1 H91 H92 H93 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HS1 1 S1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET MTN 29 HETNAM MTN 2,2,5,5-TETRAMETHYL-3-(SULFANYLMETHYL)-2,5-DIHYDRO-1H-P HETNAM 2 MTN YRROL-1-OL FORMUL MTN C9 H17 N1 O1 S1 RESIDUE MTO 3 CONECT O 2 H1 H2 CONECT H1 1 O CONECT H2 1 O END HET MTO 3 HETNAM MTO BOUND WATER FORMUL MTO H2 O1 RESIDUE MTP 34 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 S6 N1 CONECT S6 2 C6 CS CONECT CS 4 S6 HS1 HS2 HS3 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT H2 1 C2 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET MTP 34 HETSYN MTP 9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE HETNAM MTP 2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHY HETNAM 2 MTP DRO-FURAN-3,4-DIOL FORMUL MTP C11 H14 N4 O4 S1 RESIDUE MTQ 41 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 HN5 CONECT C6 4 N5 C7 C1' H6 CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 HN8 CONECT C9 3 C4 N5 C10 CONECT C10 3 N1 N8 C9 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 C1' MOM1 CONECT C2' 3 C1' S2' C3' CONECT S2' 2 C2' MOM1 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT SM1 2 MOM1 HSM1 CONECT OM1 1 MOM1 CONECT OM2 1 MOM1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HSM1 1 SM1 END HET MTQ 41 HETNAM MTQ (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(V) FORMUL MTQ C10 H13 Mo1 N5 O8 P1 S3 RESIDUE MTR 36 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C1 3 C6 C2 C1' CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET MTR 36 HETNAM MTR (5-METHYL-6-OXO-1,6-DIHYDRO-PYRIDIN-3-YL)-1,2-DIDEOXY-R HETNAM 2 MTR IBOFURANOSE-5-MONOPHOSPHATE FORMUL MTR C11 H16 N1 O7 P1 RESIDUE MTS 32 CONECT S1 2 C2 C9 CONECT C2 3 S1 C3 S10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 4 C4 C6 N14 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 S8 C15 H7 CONECT S8 4 C7 C9 O16 O17 CONECT C9 3 S1 C4 S8 CONECT S10 4 C2 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 HN31 HN32 CONECT N14 3 C5 C18 HN4 CONECT C15 4 C7 H151 H152 H153 CONECT O16 1 S8 CONECT O17 1 S8 CONECT C18 4 N14 H181 H182 H183 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN31 1 N13 CONECT HN32 1 N13 CONECT HN4 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET MTS 32 HETNAM MTS (4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIE HETNAM 2 MTS NO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE FORMUL MTS C9 H14 N2 O4 S3 RESIDUE MTT 87 CONECT O14 2 C14 HO14 CONECT C14 4 O14 C13 C15 H141 CONECT C13 4 C14 O13 C12 H131 CONECT O13 2 C13 HO13 CONECT C12 4 C13 O12 C11 H121 CONECT O12 2 C12 HO12 CONECT C11 4 C12 O15 O24 H111 CONECT C15 4 C14 O15 C16 H151 CONECT O15 2 C11 C15 CONECT C16 4 C15 O16 H161 H162 CONECT O16 2 C16 HO16 CONECT O24 2 C11 C24 CONECT C24 4 O24 C23 C25 H241 CONECT C23 4 C24 O23 C22 H231 CONECT O23 2 C23 HO23 CONECT C22 4 C23 O22 C21 H221 CONECT O22 2 C22 HO22 CONECT C21 4 C22 O25 O34 H211 CONECT C25 4 C24 O25 C26 H251 CONECT O25 2 C21 C25 CONECT C26 4 C25 O26 H261 H262 CONECT O26 2 C26 HO26 CONECT O34 2 C21 C34 CONECT C34 4 O34 C33 C35 H341 CONECT C33 4 C34 O33 C32 H331 CONECT O33 2 C33 HO33 CONECT C32 4 C33 O32 C31 H321 CONECT O32 2 C32 HO32 CONECT C31 4 C32 O35 O44 H311 CONECT C35 4 C34 O35 C36 H351 CONECT O35 2 C31 C35 CONECT C36 4 C35 O36 H361 H362 CONECT O36 2 C36 HO36 CONECT O44 2 C31 C44 CONECT C44 4 O44 C43 C45 H441 CONECT C43 4 C44 O43 C42 H431 CONECT O43 2 C43 HO43 CONECT C42 4 C43 O42 C41 H421 CONECT O42 2 C42 HO42 CONECT C41 4 C42 O41 O45 H411 CONECT O41 2 C41 HO41 CONECT C45 4 C44 O45 C46 H451 CONECT O45 2 C41 C45 CONECT C46 4 C45 O46 H461 H462 CONECT O46 2 C46 HO46 CONECT HO14 1 O14 CONECT H141 1 C14 CONECT H131 1 C13 CONECT HO13 1 O13 CONECT H121 1 C12 CONECT HO12 1 O12 CONECT H111 1 C11 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO16 1 O16 CONECT H241 1 C24 CONECT H231 1 C23 CONECT HO23 1 O23 CONECT H221 1 C22 CONECT HO22 1 O22 CONECT H211 1 C21 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO26 1 O26 CONECT H341 1 C34 CONECT H331 1 C33 CONECT HO33 1 O33 CONECT H321 1 C32 CONECT HO32 1 O32 CONECT H311 1 C31 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HO36 1 O36 CONECT H441 1 C44 CONECT H431 1 C43 CONECT HO43 1 O43 CONECT H421 1 C42 CONECT HO42 1 O42 CONECT H411 1 C41 CONECT HO41 1 O41 CONECT H451 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT HO46 1 O46 END HET MTT 87 HETNAM MTT MALTOTETRAOSE FORMUL MTT C24 H42 O21 RESIDUE MTU 37 CONECT P 4 OP1 OP2 O5' O1 CONECT OP1 1 P CONECT OP2 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT O1 2 P HO1 CONECT HO2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO1 1 O1 END HET MTU 37 HETNAM MTU 9-BETA-D-RIBOFURANOSYL-9H-PURIN-2-AMINE FORMUL MTU C10 H14 N5 O7 P1 RESIDUE MTV 42 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 3 C2 C4 H3N1 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 H5N1 CONECT C6 4 N5 C7 C1' H6C1 CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 H8 CONECT C9 3 C4 N5 C10 CONECT C10 3 N1 N8 C9 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 C1' MOM1 CONECT C2' 3 C1' S2' C3' CONECT S2' 2 C2' MOM1 CONECT C3' 4 C2' O3' C4' H3'1 CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P1 CONECT O3P 2 P H3P1 CONECT SM1 2 MOM1 HSM1 CONECT OM1 1 MOM1 CONECT OM2 2 MOM1 HM21 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3N1 1 N3 CONECT H5N1 1 N5 CONECT H6C1 1 C6 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H2P1 1 O2P CONECT H3P1 1 O3P CONECT HSM1 1 SM1 CONECT HM21 1 OM2 END HET MTV 42 HETNAM MTV (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV) FORMUL MTV C10 H14 Mo1 N5 O8 P1 S3 RESIDUE MTW 43 CONECT C 3 N1 N H CONECT N1 2 C C1 CONECT C1 3 N1 N2 H1 CONECT N2 2 C1 N CONECT N 3 C N2 C2 CONECT C2 4 N C3 H2C1 H2C2 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C5 H4 CONECT C17 3 C3 C18 H17 CONECT C18 3 C17 C6 H18 CONECT C6 3 C18 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 N3 C8 CONECT N3 2 C7 C10 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 N4 H9 CONECT N4 2 C9 C10 CONECT C10 3 N3 N4 N5 CONECT N5 2 C10 C11 CONECT C11 3 N5 C14 C12 CONECT C14 3 C11 C15 H14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C16 3 C13 C15 H16 CONECT C15 3 C14 C16 N6 CONECT N6 3 C15 O2 O1 CONECT O2 1 N6 CONECT O1 1 N6 CONECT H 1 C CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 END HET MTW 43 HETNAM MTW HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL HETNAM 2 MTW )PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM FORMUL MTW C19 H15 N7 O2 RESIDUE MTX 55 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 NA4 C4A CONECT NA4 3 C4 HN41 HN42 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 CM C14 CONECT CM 4 N10 HM1 HM2 HM3 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN41 1 NA4 CONECT HN42 1 NA4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET MTX 55 HETNAM MTX METHOTREXATE FORMUL MTX C20 H22 N8 O5 RESIDUE MTY 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ OH CONECT CZ 3 CE1 CE2 HZ CONECT OH 2 CE2 HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HZ 1 CZ CONECT HH 1 OH CONECT HXT 1 OXT END HET MTY 24 HETNAM MTY META-TYROSINE FORMUL MTY C9 H11 N1 O3 RESIDUE MTZ 46 CONECT C14 4 C15 N5 H141 H142 CONECT C15 4 C14 O H151 H152 CONECT O 2 C15 C16 CONECT C16 4 O C17 H161 H162 CONECT C17 4 C16 N5 H171 H172 CONECT N5 3 C14 C17 C11 CONECT C11 3 N5 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 N4 CONECT N4 2 C8 C5 CONECT C5 3 N4 N2 N3 CONECT N2 2 C5 C4 CONECT N3 2 C5 C6 CONECT C6 3 N3 C7 H6 CONECT C7 4 C6 C4 H7C1 H7C2 CONECT C4 3 N2 C7 C3 CONECT C3 3 C4 S C1 CONECT S 2 C3 C CONECT C1 3 C3 C2 N1 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT N1 2 C1 C CONECT C 3 S N1 N CONECT N 3 C HN1 HN2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT HN1 1 N CONECT HN2 1 N END HET MTZ 46 HETNAM MTZ 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5- HETNAM 2 MTZ DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE FORMUL MTZ C18 H20 N6 O1 S1 RESIDUE MU0 93 CONECT O5 1 C26 CONECT C26 3 O5 C27 N4 CONECT C27 4 C26 O28 C32 H27 CONECT O28 2 C27 C30 CONECT C30 3 O28 O30 N31 CONECT O30 1 C30 CONECT N31 3 C30 C32 C33 CONECT C32 4 C27 N31 H321 H322 CONECT C33 3 N31 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT N4 3 C26 C25 HN4 CONECT C25 4 N4 C29 C24 H25 CONECT C29 4 C25 C4 H291 H292 CONECT C4 3 C29 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 H7 CONECT C24 4 C25 O4 C23 H24 CONECT O4 2 C24 HO4 CONECT C23 4 C24 C12 H231 H232 CONECT C12 4 C23 N3 C22 H12 CONECT N3 3 C12 C11 HN3 CONECT C11 3 N3 O2 C10 CONECT O2 1 C11 CONECT C10 4 C11 C13 N1 H10 CONECT C13 4 C10 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT N1 3 C10 C2 C3 CONECT C2 4 N1 C39 H21A H22 CONECT C39 4 C2 C1 H391 H392 CONECT C3 3 N1 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 C39 N2 H11 H12A CONECT C22 4 C12 C20 H221 H222 CONECT C20 3 C22 C19 C21 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 H16 CONECT C21 3 C20 C16 H21 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT HN4 1 N4 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H24 1 C24 CONECT HO4 1 O4 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HN2 1 N2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H21 1 C21 END HET MU0 93 HETNAM MU0 (5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL HETNAM 2 MU0 -2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5 HETNAM 3 MU0 -PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXA HETNAM 4 MU0 MIDE FORMUL MU0 C37 H45 N5 O6 RESIDUE MU1 92 CONECT O1 1 C3 CONECT C3 3 O1 C2 N1 CONECT C2 4 C3 H21A H22 H23 CONECT N1 3 C3 C10 HN1 CONECT C10 4 N1 C13 C11 H10 CONECT C13 4 C10 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT N3 3 C11 C12 HN3 CONECT C12 4 N3 C22 C23 H12 CONECT C22 4 C12 C20 H221 H222 CONECT C20 3 C22 C21 C19 CONECT C21 3 C20 C16 H21 CONECT C16 3 C21 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT C23 4 C12 C24 H231 H232 CONECT C24 4 C23 O4 C25 H24 CONECT O4 2 C24 HO4 CONECT C25 4 C24 C29 N4 H25 CONECT C29 4 C25 C4 H291 H292 CONECT C4 3 C29 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N4 3 C25 C26 HN4 CONECT C26 3 N4 O5 C27 CONECT O5 1 C26 CONECT C27 4 C26 C32 O28 H27 CONECT C32 4 C27 N31 H321 H322 CONECT O28 2 C27 C30 CONECT C30 3 O28 O30 N31 CONECT O30 1 C30 CONECT N31 3 C32 C30 C33 CONECT C33 3 N31 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C36 C34 C39 CONECT C39 3 C35 O39 C40 CONECT O39 1 C39 CONECT C40 4 C39 H401 H402 H403 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT HO4 1 O4 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN4 1 N4 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H34 1 C34 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET MU1 92 HETNAM MU1 N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)- HETNAM 2 MU1 2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HY HETNAM 3 MU1 DROXY-5-PHENYLPENTYL]-L-VALINAMIDE FORMUL MU1 C37 H44 N4 O7 RESIDUE MU2 66 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HA CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HB CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C18 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C18 4 O3 C20 C19 H18 CONECT C20 4 C18 H201 H202 H203 CONECT C19 3 C18 O18 N4 CONECT O18 1 C19 CONECT N4 3 C19 C21 HD CONECT C21 4 N4 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 3 C21 O19 N5 CONECT O19 1 C22 CONECT N5 3 C22 C24 HE CONECT C24 4 N5 C25 C28 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 N20 O21 CONECT N20 3 C27 HA1 HB2 CONECT O21 1 C27 CONECT C28 3 C24 O22 O23 CONECT O22 2 C28 H22 CONECT O23 1 C28 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT HB 1 N2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HD 1 N4 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HE 1 N5 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HA1 1 N20 CONECT HB2 1 N20 CONECT H22 1 O22 END HET MU2 66 HETNAM MU2 N-ACETYLMURAMYL-L-ALANYL-D-ISOGLUTAMINE FORMUL MU2 C19 H32 N4 O11 RESIDUE MUA 19 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 O8 CONECT N9 3 C4 C8 C10 CONECT C10 4 N9 H101 H102 H103 CONECT O8 1 C8 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MUA 19 HETNAM MUA 9-METHYL URIC ACID FORMUL MUA C6 H6 N4 O3 RESIDUE MUB 39 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4A CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C10 C11 O3 H9 CONECT C10 3 C9 O11 O10 CONECT C11 4 C9 H111 H112 H113 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C9 CONECT O4 2 C4 H4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT O11 2 C10 H1' CONECT O10 1 C10 CONECT N2 3 C2 C7 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 O4 CONECT H1' 1 O11 CONECT HO1 1 O1 END HET MUB 39 HETNAM MUB N-ACETYLMURAMIC ACID FORMUL MUB C11 H19 N1 O8 RESIDUE MUG 42 CONECT O1 2 C2 C8A CONECT C2 3 O1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CM4 C4A CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O1' CONECT C8 3 C7 C8A H8 CONECT C8A 3 O1 C4A C8 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 C7 C1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT H3 1 C3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' END HET MUG 42 HETNAM MUG 4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE FORMUL MUG C16 H18 O8 RESIDUE MUH 51 CONECT C9 3 C10 C14 N3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N4 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C12 H151 H152 H153 CONECT N3 3 C9 C8 HN3 CONECT C8 3 N3 C17 O1 CONECT C16 3 C17 C6 H16 CONECT C17 3 C8 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C7 CONECT C20 3 C19 C6 H20 CONECT C6 3 C16 C20 H6 CONECT C7 4 C19 F3 F1 F2 CONECT F3 1 C7 CONECT F1 1 C7 CONECT F2 1 C7 CONECT N4 3 C11 C5 HN4 CONECT C21 3 C22 C5 C4 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 N5 H24 CONECT N5 2 C24 C5 CONECT C5 3 N4 C21 N5 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 N1 H2 CONECT N1 2 C2 C3 CONECT C3 3 N1 N2 H3 CONECT N2 2 C3 C4 CONECT C4 3 C21 C1 N2 CONECT O1 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET MUH 51 HETNAM MUH N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHEN HETNAM 2 MUH YL}-3-(TRIFLUOROMETHYL)BENZAMIDE FORMUL MUH C24 H18 F3 N5 O1 RESIDUE MUI 84 CONECT O45 1 C46 CONECT C46 3 O45 C47 C40 CONECT C47 4 C46 H471 H472 H473 CONECT C40 3 C46 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C45 3 C40 C44 H45 CONECT C44 3 C45 C43 H44 CONECT C43 3 C42 C44 N24 CONECT N24 3 C43 C26 C25 CONECT C26 3 N24 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C25 4 N24 C29 H251 H252 CONECT C29 4 O28 C25 C21 H29 CONECT C21 3 C29 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C15 C14 H13 CONECT C15 4 C13 H151 H152 H153 CONECT C14 4 C13 H141 H142 H143 CONECT S8 4 N11 O10 O9 C5 CONECT O10 1 S8 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 O19 C3 CONECT O19 2 C2 C18 CONECT C18 4 O19 H181 H182 H183 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 C29 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H3 1 C3 CONECT H4 1 C4 END HET MUI 84 HETNAM MUI (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3 HETNAM 2 MUI -{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OX HETNAM 3 MUI O-1,3-OXAZOLIDINE-5-CARBOXAMIDE FORMUL MUI C33 H39 N3 O8 S1 RESIDUE MUL 81 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT C1 4 C2 C9 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 O1 C2 C4 CONECT C4 4 C3 C5 C9 H4 CONECT C5 4 C4 C6 C14 C15 CONECT C6 4 C5 C7 C16 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C1 C4 C8 C10 CONECT C10 4 C9 C11 C17 H10 CONECT C11 4 O2 C10 C12 H11 CONECT C12 4 C11 C13 C18 C19 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C5 C13 O3 H14 CONECT C15 4 C5 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 3 C12 C20 H19 CONECT C20 3 C19 H201 H202 CONECT O3 2 C14 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 4 C21 S1 H221 H222 CONECT S1 2 C22 C23 CONECT C23 4 S1 C24 H231 H232 CONECT C24 4 C23 N1 H241 H242 CONECT N1 3 C24 C25 C27 CONECT C25 4 N1 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 N1 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT HO2 1 O2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET MUL 81 HETSYN MUL (4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1- HETSYN 2 MUL OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8 HETSYN 3 MUL -YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE HETNAM MUL TIAMULIN FORMUL MUL C28 H47 N1 O4 S1 RESIDUE MUP 43 CONECT C1 4 C2 P H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT CM 4 O2P HM1 HM2 HM3 CONECT O1P 1 P CONECT O2P 2 CM P CONECT O3P 2 P HOP3 CONECT P 4 C1 O1P O2P O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HOP3 1 O3P END HET MUP 43 HETNAM MUP METHOXYUNDECYLPHOSPHINIC ACID FORMUL MUP C12 H27 O3 P1 RESIDUE MUR 34 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C7 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O3 C8 C9 H7 CONECT C8 3 C7 O8 O9 CONECT O8 1 C8 CONECT O9 2 C8 HO9 CONECT C9 4 C7 H91 H92 H93 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT HO9 1 O9 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET MUR 34 HETNAM MUR MURAMIC ACID FORMUL MUR C9 H17 N1 O7 RESIDUE MUS 58 CONECT O16 2 C16 H16 CONECT C16 4 O16 C15 H161 H162 CONECT C15 4 C16 O15 C14 H15 CONECT O15 2 C15 H2 CONECT C14 4 C15 O14 C13 H14 CONECT O14 2 C14 H1 CONECT C13 4 C14 O13 C12 H13 CONECT O13 2 C13 C9 CONECT C12 4 C13 N12 C11 H12 CONECT N12 3 C12 C17 H4 CONECT C17 3 N12 C18 O17 CONECT C18 4 C17 H181 H182 H183 CONECT O17 1 C17 CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 H7 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 O13 C10 C19 O9 CONECT C19 3 C9 O19 O20 CONECT O19 2 C19 H19 CONECT O20 1 C19 CONECT O9 2 C9 C7 CONECT C7 3 O9 C6 C8 CONECT C6 3 C7 C5 H6 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C4A O1 CONECT C4A 3 C8A C5 C4 CONECT C5 3 C6 C4A H5 CONECT O1 2 C8A C2 CONECT C2 3 O1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C4A C3 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT H16 1 O16 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H2 1 O15 CONECT H14 1 C14 CONECT H1 1 O14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H4 1 N12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H11 1 C11 CONECT H7 1 O11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H19 1 O19 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET MUS 58 HETSYN MUS METHYLUMBELLIFERYL SIALIC ACID HETNAM MUS 4-METHYL-2-OXO-2H-CHROMEN-7-YL 5-(ACETYLAMINO)-3,5-DIDE HETNAM 2 MUS OXY-L-ERYTHRO-NON-2-ULOPYRANOSIDONIC ACID FORMUL MUS C21 H25 N1 O11 RESIDUE MUT 84 CONECT O9 1 S8 CONECT S8 4 O9 O10 C5 N11 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O19 C7 CONECT O19 2 C2 C18 CONECT C18 4 O19 H181 H182 H183 CONECT C7 3 C2 C6 H7 CONECT C6 3 C5 C7 H6 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C29 CONECT O22 1 C21 CONECT C29 4 C21 O28 C25 H29 CONECT O28 2 C29 C26 CONECT C26 3 O28 O27 N24 CONECT O27 1 C26 CONECT C25 4 C29 N24 H251 H252 CONECT N24 3 C26 C25 C43 CONECT C43 3 N24 C44 C42 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C40 H45 CONECT C40 3 C45 C41 H40 CONECT C42 3 C43 C41 H42 CONECT C41 3 C40 C42 C46 CONECT C46 3 C41 O45 C47 CONECT O45 1 C46 CONECT C47 4 C46 H471 H472 H473 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H29 1 C29 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET MUT 84 HETNAM MUT (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3 HETNAM 2 MUT -{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OX HETNAM 3 MUT O-1,3-OXAZOLIDINE-5-CARBOXAMIDE FORMUL MUT C33 H39 N3 O8 S1 RESIDUE MUU 71 CONECT O10 1 S8 CONECT S8 4 O10 O9 C5 N11 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O19 C2 CONECT O19 2 C7 C18 CONECT C18 4 O19 H181 H182 H183 CONECT C2 3 C7 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C15 C14 H13 CONECT C15 4 C13 C14 H151 H152 CONECT C14 4 C13 C15 H141 H142 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 HN27 CONECT C28 4 N27 H281 H282 H283 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET MUU 71 HETNAM MUU N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPH HETNAM 2 MUU ENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAM HETNAM 3 MUU IDE FORMUL MUU C26 H35 N3 O6 S1 RESIDUE MUV 64 CONECT O26 1 C25 CONECT C25 3 O26 N27 C24 CONECT N27 3 C25 C28 HN27 CONECT C28 4 N27 H281 H282 H283 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C21 H231 H232 CONECT C21 3 C23 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 O4 C1 CONECT O4 2 C5 C3 CONECT C3 3 O4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C5 C2 H1 CONECT HN27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET MUV 64 HETNAM MUV N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFO HETNAM 2 MUV NYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE FORMUL MUV C23 H31 N3 O6 S1 RESIDUE MUW 91 CONECT O9 1 S7 CONECT S7 4 O9 O8 C1 N10 CONECT O8 1 S7 CONECT C1 3 S7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C15 C5 CONECT C15 4 C4 N45 H151 H152 CONECT N45 3 C15 H451 H452 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N10 3 S7 C11 C16 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C16 4 N10 C22 C17 H16 CONECT C22 4 C16 O23 H221 H222 CONECT O23 2 C22 HO23 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C39 HN21 CONECT C39 3 N21 O40 C37 CONECT O40 1 C39 CONECT C37 4 C39 N38 C30 H37 CONECT N38 3 C37 C41 HN38 CONECT C41 3 N38 O42 O43 CONECT O42 2 C41 C44 CONECT C44 4 O42 H441 H442 H443 CONECT O43 1 C41 CONECT C30 4 C37 C24 C31 H30 CONECT C24 3 C30 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO23 1 O23 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN21 1 N21 CONECT H37 1 C37 CONECT HN38 1 N38 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H30 1 C30 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET MUW 91 HETNAM MUW N-{(5S)-5-[{[4-(AMINOMETHYL)PHENYL]SULFONYL}(ISOBUTYL)A HETNAM 2 MUW MINO]-6-HYDROXYHEXYL}-NALPHA-(METHOXYCARBONYL)-BETA-PHE HETNAM 3 MUW NYL-L-PHENYLALANINAMIDE FORMUL MUW C34 H46 N4 O6 S1 RESIDUE MVA 22 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET MVA 22 HETNAM MVA N-METHYLVALINE FORMUL MVA C6 H13 N1 O2 RESIDUE MVB 48 CONECT O1 2 C9 HO1 CONECT C1 3 O2 O3 C10 CONECT O2 1 C1 CONECT O3 2 C1 C7 CONECT O5 2 C20 HO5 CONECT C7 4 O3 C8 C12 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 O1 C8 C10 H9 CONECT C10 4 C1 C9 H101 H102 CONECT C11 4 C15 H111 H112 H113 CONECT C12 4 C7 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C19 H14 CONECT C15 4 C11 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 4 C14 C18 C20 H19 CONECT C20 4 O5 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C18 C22 H23 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 END HET MVB 48 HETNAM MVB (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2 HETNAM 2 MVB R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]- HETNAM 3 MVB 1-NAPHTHALENOL FORMUL MVB C18 H26 O4 RESIDUE MVD 77 CONECT O3 2 C3 HO3 CONECT O25 2 C25 H25 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 C28 H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 O25 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT C28 4 C2 H281 H282 H283 CONECT HO3 1 O3 CONECT H25 1 O25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET MVD 77 HETSYN MVD 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-METH HETSYN 2 MVD YL-,(1A,2A,3B,5Z,7E) HETNAM MVD 2ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3 FORMUL MVD C28 H46 O3 RESIDUE MW1 4 CONECT MN 1 O1 CONECT O1 3 MN HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET MW1 4 HETNAM MW1 MANGANESE ION, 1 WATER COORDINATED FORMUL MW1 H2 Mn1 O1 2+ RESIDUE MW2 7 CONECT MN 2 O1 O2 CONECT O1 3 MN HO11 HO12 CONECT O2 3 MN HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET MW2 7 HETNAM MW2 MANGANESE DIHYDRATE ION FORMUL MW2 H4 Mn1 O2 2+ RESIDUE MW3 10 CONECT MN 3 O1 O2 O3 CONECT O1 3 MN HO11 HO12 CONECT O2 3 MN HO21 HO22 CONECT O3 3 MN HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET MW3 10 HETNAM MW3 MANGANESE ION, 3 WATERS COORDINATED FORMUL MW3 H6 Mn1 O3 2+ RESIDUE MX1 48 CONECT O4 2 C7 HO4 CONECT C7 3 O4 O3 C4 CONECT O3 1 C7 CONECT C4 3 C7 N1 C5 CONECT N1 2 C4 C3 CONECT C5 3 C4 C8 C6 CONECT C8 3 C5 H81 H82 CONECT C6 4 C5 O2 H61 H62 CONECT O2 2 C6 C3 CONECT C3 4 N1 O2 C2 H3 CONECT C2 4 C3 C1 O5 N2 CONECT C1 3 C2 O32 O31 CONECT O32 2 C1 H32 CONECT O31 1 C1 CONECT O5 2 C2 C9 CONECT C9 4 O5 H91 H92 H93 CONECT N2 3 C2 C10 HN2 CONECT C10 3 N2 O6 C11 CONECT O6 1 C10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 3 C11 O8 O7 CONECT O8 2 C12 HO8 CONECT O7 1 C12 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 O9 C15 CONECT O9 2 C16 HO9 CONECT C15 3 C14 C16 H15 CONECT HO4 1 O4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H3 1 C3 CONECT H32 1 O32 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT HO8 1 O8 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HO9 1 O9 CONECT H15 1 C15 END HET MX1 48 HETSYN MX1 MOXALACTAM (HYDROLYZED) HETNAM MX1 (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMI HETNAM 2 MX1 NO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZIN HETNAM 3 MX1 E-4-CARBOXYLIC ACID FORMUL MX1 C18 H18 N2 O10 RESIDUE MX3 40 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N20 3 N2 H201 H202 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N3 H7C1 H7C2 CONECT C9 4 C10 C15 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT C14 4 N3 H141 H142 H143 CONECT N2 3 N20 C11 C12 CONECT N3 3 C7 C15 C14 CONECT O4 1 C15 CONECT O6 1 C11 CONECT O7 1 C13 CONECT O8 2 C13 H8 CONECT H2 1 C2 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H8 1 O8 END HET MX3 40 HETSYN MX3 AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE HETNAM MX3 (1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUTANOYL}HYDRAZINO)ACE HETNAM 2 MX3 TIC ACID FORMUL MX3 C14 H19 N3 O4 RESIDUE MX4 36 CONECT C2 4 C3 C7 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 C9 CONECT C7 3 C2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 N16 CONECT C10 4 N9 C18 H101 H102 CONECT C12 3 C13 C17 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C9 CONECT C18 3 C10 O19 O20 CONECT C9 4 O6 C17 H9C1 H9C2 CONECT O19 1 C18 CONECT N16 3 N9 H161 H162 CONECT O20 2 C18 H20 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H20 1 O20 END HET MX4 36 HETNAM MX4 {1-[4-(BENZYLOXY)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID FORMUL MX4 C13 H16 N2 O5 RESIDUE MX5 41 CONECT C1 3 C2 C6 C7 CONECT C2 4 C1 C19 H2C1 H2C2 CONECT N20 3 N2 H201 H202 CONECT C4 3 C5 C24 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N3 C24 CONECT C9 4 C10 C15 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT C14 4 N3 C19 H141 H142 CONECT N2 3 N20 C11 C12 CONECT N3 3 C7 C15 C14 CONECT O4 1 C15 CONECT O6 1 C11 CONECT O7 1 C13 CONECT C19 4 C2 C14 H191 H192 CONECT O8 2 C13 H8 CONECT C24 3 C4 C7 H24 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H8 1 O8 CONECT H24 1 C24 END HET MX5 41 HETSYN MX5 {N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2-EN HETSYN 2 MX5 OYL]-HYDRAZINO}-ACETIC ACID HETNAM MX5 {1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL]HYDR HETNAM 2 MX5 AZINO}ACETIC ACID FORMUL MX5 C15 H19 N3 O4 RESIDUE MXA 43 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN41 HN42 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C1' H91 H92 CONECT C1' 3 C9 C2' C6' CONECT C2' 3 C1' O2' C3' CONECT O2' 2 C2' C21 CONECT C21 4 O2' H211 H212 H213 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C51 CONECT C51 4 O5' H511 H512 H513 CONECT C6' 3 C1' C5' H6' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H6' 1 C6' END HET MXA 43 HETNAM MXA 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDI HETNAM 2 MXA NE-2,4-DIAMINE FORMUL MXA C17 H19 N5 O2 RESIDUE MXD 30 CONECT NAO 3 CAE HAO1 HAO2 CONECT CAE 3 NAO CAF NAC CONECT CAF 3 CAE CAD HAF CONECT NAC 3 CAE OAN CAA CONECT OAN 1 NAC CONECT CAA 3 NAC NAM NAB CONECT NAM 3 CAA HAM1 HAM2 CONECT NAB 2 CAA CAD CONECT CAD 3 CAF NAB NAI CONECT NAI 3 CAD CAG CAK CONECT CAG 4 NAI CAH HAG1 HAG2 CONECT CAK 4 NAI CAL HAK1 HAK2 CONECT CAL 4 CAK CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAH HAJ1 HAJ2 CONECT CAH 4 CAG CAJ HAH1 HAH2 CONECT HAO1 1 NAO CONECT HAO2 1 NAO CONECT HAF 1 CAF CONECT HAM1 1 NAM CONECT HAM2 1 NAM CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH END HET MXD 30 HETSYN MXD MINOXIDIL HETNAM MXD 6-PIPERIDIN-1-YLPYRIMIDINE-2,4-DIAMINE 3-OXIDE FORMUL MXD C9 H15 N5 O1 RESIDUE MXE 13 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 H31 H32 H33 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET MXE 13 HETNAM MXE 2-METHOXYETHANOL FORMUL MXE C3 H8 O2 RESIDUE MXG 76 CONECT O34 1 C33 CONECT C33 3 O34 C35 N32 CONECT C35 4 C33 H351 H352 H353 CONECT N32 3 C33 C30 H32 CONECT C30 4 N32 C31 C28 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C28 3 C30 O29 N27 CONECT O29 1 C28 CONECT N27 3 C28 C23 H27 CONECT C23 4 N27 C24 C22 H23 CONECT C24 3 C23 O26 O25 CONECT O26 2 C24 H26 CONECT O25 1 C24 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C19 H211 H212 CONECT C19 3 C21 O20 N18 CONECT O20 1 C19 CONECT N18 3 C19 C12 H18 CONECT C12 4 N18 C13 C10 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 H171 H172 CONECT C10 3 C12 O11 N9 CONECT O11 1 C10 CONECT N9 3 C10 C7 HN9 CONECT C7 4 N9 C8 C6 HC7 CONECT C8 3 C7 O8A HC8 CONECT O8A 1 C8 CONECT C6 4 C7 S1 N5 HC6 CONECT S1 2 C6 C2 CONECT N5 2 C6 C4 CONECT C4 3 N5 C4A C3 CONECT C4A 3 C4 O4B O4A CONECT O4B 1 C4A CONECT O4A 2 C4A HO4 CONECT C3 3 C4 C3A C2 CONECT C3A 3 C3 HC31 HC32 CONECT C2 4 S1 C3 HC21 HC22 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H32 1 N32 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H27 1 N27 CONECT H23 1 C23 CONECT H26 1 O26 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H18 1 N18 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 N17 CONECT H172 1 N17 CONECT HN9 1 N9 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC6 1 C6 CONECT HO4 1 O4A CONECT HC31 1 C3A CONECT HC32 1 C3A CONECT HC21 1 C2 CONECT HC22 1 C2 END HET MXG 76 HETNAM MXG 2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUT HETNAM 2 MXG YRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYL HETNAM 3 MXG ENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL MXG C24 H36 N6 O9 S1 RESIDUE MXL 56 CONECT O1 1 C1 CONECT C1 3 O1 C2 N1 CONECT C2 4 C1 C3 O5 N2 CONECT C3 4 C2 N1 O2 H31 CONECT N1 3 C1 C3 C4 CONECT C4 3 N1 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 4 C5 O2 H61 H62 CONECT O2 2 C3 C6 CONECT C7 3 C4 O3 O4 CONECT O3 1 C7 CONECT O4 2 C7 HO41 CONECT C8 4 C5 S1 H81 H82 CONECT O5 2 C2 C9 CONECT C9 4 O5 H91 H92 H93 CONECT N2 3 C2 C10 HN21 CONECT C10 3 N2 O6 C11 CONECT O6 1 C10 CONECT C11 4 C10 C12 C13 H111 CONECT C12 3 C11 O7 O8 CONECT O7 2 C12 HO71 CONECT O8 1 C12 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 O9 CONECT C17 3 C16 C18 H171 CONECT C18 3 C13 C17 H181 CONECT O9 2 C16 HO91 CONECT S1 2 C8 C19 CONECT C19 3 S1 N3 N6 CONECT N3 2 C19 N4 CONECT N4 2 N3 N5 CONECT N5 2 N4 N6 CONECT N6 3 C19 N5 C20 CONECT C20 4 N6 H201 H202 H203 CONECT H31 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO41 1 O4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN21 1 N2 CONECT H111 1 C11 CONECT HO71 1 O7 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT HO91 1 O9 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET MXL 56 HETSYN MXL 7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3- HETSYN 2 MXL ((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1- HETSYN 3 MXL AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID HETNAM MXL MOXALACTAM FORMUL MXL C20 H20 N6 O9 S1 RESIDUE MXT 40 CONECT N1 3 C14 C21 C13 CONECT N2 3 O2 C24 C27 CONECT O2 2 N2 HO21 CONECT O11 1 C14 CONECT O12 1 C13 CONECT C14 3 N1 O11 C12 CONECT C21 4 N1 C22 C23 H21 CONECT C22 4 C21 C24 H221 H222 CONECT C23 4 C21 C27 H231 H232 CONECT C24 4 N2 C22 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C27 4 N2 C23 C28 C29 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C11 4 C12 C13 H111 H112 CONECT C12 4 C14 C11 H121 H122 CONECT C13 3 N1 O12 C11 CONECT H21 1 C21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO21 1 O2 END HET MXT 40 HETNAM MXT 1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLID HETNAM 2 MXT INE-2,5-DIONE FORMUL MXT C13 H22 N2 O3 RESIDUE MXY 26 CONECT C1 4 C2 O5 OGL H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O2 2 C2 CM CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT CM 4 O2 HCM1 HCM2 HCM3 CONECT C6 4 C5 H61 H62 H63 CONECT OGL 2 C1 HOG CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCM3 1 CM CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HOG 1 OGL END HET MXY 26 HETNAM MXY 2-O-METHYL FUCOSE FORMUL MXY C7 H14 O5 RESIDUE MXZ 26 CONECT C1 4 C2 O1 O5 H1C1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O1 2 C1 H1 CONECT O2 2 C2 CM CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT CM 4 O2 HMC1 HMC2 HMC3 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT H1C1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 O1 CONECT HA 1 O3 CONECT HB 1 O4 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET MXZ 26 HETNAM MXZ 6-DEOXY-2-O-METHYL-ALPHA-L-GALACTOPYRANOSE FORMUL MXZ C7 H14 O5 RESIDUE MY1 51 CONECT C1 3 N2 O3 C9 CONECT N2 3 C1 N4 C5 CONECT O3 1 C1 CONECT N4 3 N2 H4N1 H4N2 CONECT C5 4 N2 C6 H5C1 H5C2 CONECT C6 3 C5 O7 O8 CONECT O7 2 C6 H7 CONECT O8 1 C6 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 4 C9 O11 C12 H10 CONECT O11 2 C10 H11 CONECT C12 3 C10 N13 O14 CONECT N13 3 C12 C15 C16 CONECT O14 1 C12 CONECT C15 4 N13 C23 H151 H152 CONECT C16 4 N13 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C15 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7 1 O7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET MY1 51 HETNAM MY1 [N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACE HETNAM 2 MY1 TIC ACID FORMUL MY1 C20 H23 N3 O5 RESIDUE MY2 37 CONECT C2 4 C3 C7 H2C1 H2C2 CONECT C3 4 C2 C4 O57 H3 CONECT C4 3 C3 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 C9 CONECT C7 3 C2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 N16 CONECT C10 4 N9 C18 H101 H102 CONECT C12 3 C13 C17 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C9 CONECT C18 3 C10 O19 O20 CONECT C9 4 O6 C17 H9C1 H9C2 CONECT O19 1 C18 CONECT N16 3 N9 H161 H162 CONECT O20 2 C18 H20 CONECT O57 2 C3 H57 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H20 1 O20 CONECT H57 1 O57 END HET MY2 37 HETNAM MY2 {1-[(3S)-4-(BENZYLOXY)-3-HYDROXY-4-OXOBUTANOYL]HYDRAZIN HETNAM 2 MY2 O}ACETIC ACID FORMUL MY2 C13 H16 N2 O6 RESIDUE MY3 38 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N20 3 N2 H201 H202 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N3 H7C1 H7C2 CONECT C9 4 C10 C15 O57 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT N2 3 N20 C11 C12 CONECT N3 3 C7 C15 HA CONECT O4 1 C15 CONECT O6 1 C11 CONECT O7 1 C13 CONECT O8 2 C13 H8 CONECT O57 2 C9 H57 CONECT H2 1 C2 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HA 1 N3 CONECT H8 1 O8 CONECT H57 1 O57 END HET MY3 38 HETNAM MY3 [N-(3-BENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO] - ACE HETNAM 2 MY3 TIC ACID FORMUL MY3 C13 H17 N3 O5 RESIDUE MY4 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT N20 3 N2 H201 H202 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C16 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C9 4 C10 C15 O14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT C14 4 N3 C16 H141 H142 CONECT N2 3 N20 C11 C12 CONECT N3 3 C15 C14 HA CONECT O4 1 C15 CONECT O6 1 C11 CONECT O7 2 C13 H7 CONECT O8 1 C13 CONECT O14 2 C9 H14 CONECT C16 4 C4 C14 H161 H162 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N3 CONECT H7 1 O7 CONECT H14 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 END HET MY4 41 HETNAM MY4 (1-{(3S)-3-HYDROXY-4-OXO-4-[(2-PHENYLETHYL)AMINO]BUTANO HETNAM 2 MY4 YL}HYDRAZINO)ACETIC ACID FORMUL MY4 C14 H19 N3 O5 RESIDUE MY5 48 CONECT N1 3 N2 C3 C4 CONECT N2 3 N1 H2N1 H2N2 CONECT C3 4 N1 C6 H3C1 H3C2 CONECT C4 3 N1 O5 C9 CONECT O5 1 C4 CONECT C6 3 C3 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 H8 CONECT C9 4 C4 C10 H9C1 H9C2 CONECT C10 4 C9 C11 O28 H10 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C23 H191 H192 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O28 2 C10 H28 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H8 1 O8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 O28 END HET MY5 48 HETNAM MY5 {1-[(3S)-4-{[(1S)-2-(BENZYLAMINO)-1-METHYL-2-OXOETHYL]A HETNAM 2 MY5 MINO}-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID FORMUL MY5 C16 H22 N4 O6 RESIDUE MY9 86 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 N1 C18 H7 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 O1 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N2 CONECT C14 3 C9 C13 H14 CONECT N2 3 C13 S1 C16 CONECT S1 4 N2 C15 O2 O3 CONECT C15 4 S1 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT C17 3 C11 O4 N3 CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT O4 1 C17 CONECT C18 4 C7 H181 H182 H183 CONECT N3 3 C17 C19 HN3 CONECT C19 4 N3 C20 C27 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C19 O5 C29 H27 CONECT O5 2 C27 HO5 CONECT F1 1 C5 CONECT C28 4 N4 N5 C32 C33 CONECT N4 3 C28 C29 HN4 CONECT C29 4 C27 N4 C30 H29 CONECT C30 3 C29 N5 O6 CONECT N5 3 C28 C30 C31 CONECT O6 1 C30 CONECT C31 4 N5 H311 H312 H313 CONECT C32 4 C28 H321 H322 H323 CONECT C33 4 C28 H331 H332 H333 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO5 1 O5 CONECT HN4 1 N4 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET MY9 86 HETNAM MY9 N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5 HETNAM 2 MY9 -OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL HETNAM 3 MY9 )ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE FORMUL MY9 C33 H40 F1 N5 O6 S1 RESIDUE MYA 125 CONECT N6A 3 C6A H6A1 H6A2 CONECT C6A 3 N6A N1A C5A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2AC CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C6A C4A N7A CONECT N9A 3 C4A C8A C1X CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8AC CONECT CFM 4 CEM HFM1 HFM2 HFM3 CONECT CBM 4 CCM CAM HBM1 HBM2 CONECT CCM 4 CBM CDM HCM1 HCM2 CONECT CDM 4 CCM CEM HDM1 HDM2 CONECT CEM 4 CFM CDM HEM1 HEM2 CONECT CAM 4 CBM C9M HAM1 HAM2 CONECT C9M 4 CAM C8M H9M1 H9M2 CONECT C8M 4 C9M C7M H8M1 H8M2 CONECT C7M 4 C8M C6M H7M1 H7M2 CONECT C3M 4 C4M C2M H3M1 H3M2 CONECT C4M 4 C3M C5M H4M1 H4M2 CONECT C5M 4 C4M C6M H5M1 H5M2 CONECT C6M 4 C7M C5M H6M1 H6M2 CONECT C2M 3 C3M O2M S1 CONECT O2M 1 C2M CONECT P3X 4 O7A O8A O9A O3X CONECT O7A 2 P3X H7AO CONECT O8A 2 P3X H8AO CONECT O9A 1 P3X CONECT O3X 2 P3X C3X CONECT S1 2 C2M C2 CONECT N4 3 C5 C3 HN41 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 N8 HC71 HC72 CONECT N8 3 C7 C9 HN81 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C13 4 C11 H131 H132 H133 CONECT C11 4 C13 C14 C12 C10 CONECT C14 4 C11 H141 H142 H143 CONECT C12 4 C11 O6A H121 H122 CONECT P1A 4 O2A O1A O3A O5X CONECT O2A 2 P1A H2AO CONECT O1A 1 P1A CONECT O3A 2 P1A P2A CONECT O5X 2 P1A C5X CONECT C4X 4 O4X C3X C5X H4X1 CONECT O4X 2 C4X C1X CONECT C1X 4 N9A O4X C2X H1XC CONECT C2X 4 C1X O2X C3X H2XC CONECT O2X 2 C2X H2XO CONECT C3X 4 O3X C4X C2X H3X1 CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A H4AO CONECT O5A 1 P2A CONECT O6A 2 C12 P2A CONECT C10 4 C9 C11 O10 H10C CONECT O10 2 C10 H10O CONECT C3 4 N4 C2 HC31 HC32 CONECT C2 4 S1 C3 HC21 HC22 CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2AC 1 C2A CONECT H8AC 1 C8A CONECT HFM1 1 CFM CONECT HFM2 1 CFM CONECT HFM3 1 CFM CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT HDM1 1 CDM CONECT HDM2 1 CDM CONECT HEM1 1 CEM CONECT HEM2 1 CEM CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H6M1 1 C6M CONECT H6M2 1 C6M CONECT H7AO 1 O7A CONECT H8AO 1 O8A CONECT HN41 1 N4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HN81 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H2AO 1 O2A CONECT H4X1 1 C4X CONECT H1XC 1 C1X CONECT H2XC 1 C2X CONECT H2XO 1 O2X CONECT H3X1 1 C3X CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4AO 1 O4A CONECT H10C 1 C10 CONECT H10O 1 O10 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 END HET MYA 125 HETSYN MYA MYRISTOYL-COA HETNAM MYA TETRADECANOYL-COA FORMUL MYA C35 H62 N7 O17 P3 S1 RESIDUE MYC 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 3 C9 C11 O27 CONECT C11 3 C10 C14 O12 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O25 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 O23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O23 2 C18 HO3 CONECT O24 2 C17 HO4 CONECT O25 2 C16 HO5 CONECT O27 2 C10 HO7 CONECT O29 2 C6 HO9 CONECT O30 2 C2 HO0 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H19 1 C19 CONECT HO3 1 O23 CONECT HO4 1 O24 CONECT HO5 1 O25 CONECT HO7 1 O27 CONECT HO9 1 O29 CONECT HO0 1 O30 END HET MYC 33 HETSYN MYC 2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOP HETSYN 2 MYC YRAN-4-ONE; 3,3',4',5,5',7-HEXAHYDROXYFLAVONE; MYRICETI HETSYN 3 MYC N; CANNABISCETIN HETNAM MYC 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN- HETNAM 2 MYC 4-ONE FORMUL MYC C15 H10 O8 RESIDUE MYD 72 CONECT C53 4 O51 H531 H532 H533 CONECT O51 2 C53 C46 CONECT C46 3 O51 C47 C39 CONECT C47 3 C46 C52 C48 CONECT C52 4 C47 H521 H522 H523 CONECT C48 3 C47 C49 C41 CONECT C49 4 C48 O50 H491 H492 CONECT O50 2 C49 C42 CONECT C42 3 O50 O43 C41 CONECT O43 1 C42 CONECT C41 3 C48 C42 C40 CONECT C40 3 C41 O31 C39 CONECT O31 2 C40 H31 CONECT C39 3 C46 C40 C38 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 O36 H371 H372 CONECT O36 2 C37 P35 CONECT P35 4 O36 O45 O30 C34 CONECT O45 2 P35 H45 CONECT O30 1 P35 CONECT C34 4 P35 P33 H341 H342 CONECT P33 4 C34 O44 O29 O32 CONECT O44 2 P33 H44 CONECT O29 1 P33 CONECT O32 2 P33 C28 CONECT C28 4 O32 C27 H281 H282 CONECT C27 4 C28 O24 C26 H27 CONECT O24 2 C27 C23 CONECT C26 4 C27 O25 C22 H26 CONECT O25 2 C26 H25 CONECT C22 4 C26 O21 C23 H22 CONECT O21 2 C22 H21 CONECT C23 4 O24 C22 N20 H23 CONECT N20 3 C23 C16 C19 CONECT C16 3 N20 N15 H16 CONECT N15 2 C16 C14 CONECT C14 3 N15 C19 C13 CONECT C19 3 N20 C14 N18 CONECT N18 2 C19 C17 CONECT C17 3 N18 N12 H17 CONECT N12 2 C17 C13 CONECT C13 3 C14 N12 N11 CONECT N11 3 C13 H111 H112 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H31 1 O31 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H45 1 O45 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H44 1 O44 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 O25 CONECT H22 1 C22 CONECT H21 1 O21 CONECT H23 1 C23 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H111 1 N11 CONECT H112 1 N11 END HET MYD 72 HETSYN MYD C2-MYCOPHENOLIC ADENINE DINUCLEOTIDE HETNAM MYD {[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN HETNAM 2 MYD -2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID HETNAM 3 MYD MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDR HETNAM 4 MYD O-ISOBENZOFURAN-5-YL)-ETHYL] ESTER FORMUL MYD C23 H29 N5 O13 P2 RESIDUE MYE 56 CONECT C2 4 C3 C1 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 C26 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 C10 N14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT N14 3 C9 C15 H14 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 BR2 C24 CONECT BR2 1 C22 CONECT C24 3 C22 C25 H24 CONECT C25 3 C19 C24 H25 CONECT C26 3 C5 O27 H26 CONECT O27 1 C26 CONECT C1 4 C2 H11A H12 H13 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 N14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET MYE 56 HETNAM MYE N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FO HETNAM 2 MYE RMYLPENTYL]-L-LEUCINAMIDE FORMUL MYE C20 H29 Br1 N2 O4 RESIDUE MYF 32 CONECT O22 1 C7 CONECT C7 3 O22 C6 C8 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 O21 C2 CONECT O21 2 C1 HO21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O20 C4 CONECT O20 2 C3 HO20 CONECT C5 3 C6 C4 O10 CONECT C4 3 C3 C5 H4 CONECT O10 2 C5 C9 CONECT C9 3 O10 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O19 C14 CONECT O19 2 C13 HO19 CONECT C14 3 C13 O18 C15 CONECT O18 2 C14 HO18 CONECT C15 3 C14 C16 O17 CONECT C16 3 C11 C15 H16 CONECT O17 2 C15 HO17 CONECT HO21 1 O21 CONECT H2 1 C2 CONECT HO20 1 O20 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H12 1 C12 CONECT HO19 1 O19 CONECT HO18 1 O18 CONECT H16 1 C16 CONECT HO17 1 O17 END HET MYF 32 HETSYN MYF 2-(3,4,5-TRIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRA HETSYN 2 MYF N-4-ONE; PENTAHYDROXYFLAVONE HETNAM MYF 5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-O HETNAM 2 MYF NE FORMUL MYF C15 H10 O7 RESIDUE MYG 46 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT C7 4 C8 O6 O11 H7 CONECT C8 4 C7 C9 N8 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C11 O12 H121 H122 CONECT N8 3 C8 HN81 HN82 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 C7 CONECT O9 2 C9 HO9 CONECT O10 2 C10 HO10 CONECT O11 2 C7 C11 CONECT O12 2 C12 HO12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT HO12 1 O12 END HET MYG 46 HETNAM MYG GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL FORMUL MYG C12 H23 N1 O10 RESIDUE MYP 83 CONECT N3 3 C21 C25 C20 CONECT C23 4 C22 C24 N4 H231 CONECT C21 4 N3 C22 H211 H212 CONECT C22 4 C23 C21 H221 H222 CONECT C25 4 N3 C24 H251 H252 CONECT C24 4 C23 C25 H241 H242 CONECT C20 3 N3 O4 N2 CONECT O4 1 C20 CONECT N4 3 C23 C29 C26 CONECT C29 4 N4 C28 H291 H292 CONECT C28 4 C29 O5 H281 H282 CONECT C26 4 N4 C27 H261 H262 CONECT C27 4 C26 O5 H271 H272 CONECT O5 2 C28 C27 CONECT N2 3 C20 C12 HN2 CONECT C12 4 N2 C13 C11 H112 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C19 3 C14 C18 H19 CONECT C16 3 C15 C17 H16 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C11 3 C12 O3 N1 CONECT O3 1 C11 CONECT N1 3 C11 C7 HN1 CONECT C7 4 N1 C8 CT HC7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C8 C10 HC91 HC92 CONECT CM 3 CT S1 HCM CONECT CT 3 C7 CM HCT CONECT C4 3 C3 C5 S1 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C4 C2 HC3 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT S1 4 CM C4 O1 O2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT H231 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN2 1 N2 CONECT H112 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HN1 1 N1 CONECT HC7 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HCM 1 CM CONECT HCT 1 CT CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET MYP 83 HETNAM MYP 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BEN HETNAM 2 MYP ZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AM HETNAM 3 MYP IDE FORMUL MYP C31 H42 N4 O5 S1 RESIDUE MYQ 15 CONECT S 2 C2 AU CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C4 HO3 CONECT O4 1 C4 CONECT C1 3 O1 O2 C2 CONECT C2 4 S C1 C3 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 O3 O4 C3 CONECT AU 1 S CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET MYQ 15 HETSYN MYQ MYOCRISIN HETNAM MYQ (S)-(1,2-DICARBOXYETHYLTHIO)GOLD FORMUL MYQ C4 H5 Au1 O4 S1 RESIDUE MYR 44 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET MYR 44 HETNAM MYR MYRISTIC ACID FORMUL MYR C14 H28 O2 RESIDUE MYS 47 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET MYS 47 HETNAM MYS PENTADECANE FORMUL MYS C15 H32 RESIDUE MYT 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C3 O8 C10 CONECT O8 1 C7 CONECT C9 4 C10 H91 H92 H93 CONECT C10 4 C7 C9 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET MYT 31 HETNAM MYT METYRAPONE FORMUL MYT C14 H14 N2 O1 RESIDUE MYU 33 CONECT O20 1 C11 CONECT C11 3 O20 C12 C10 CONECT C12 3 C11 O19 C7 CONECT O19 2 C12 HO19 CONECT C10 3 C11 C13 C9 CONECT C13 3 C10 O21 C14 CONECT O21 2 C13 HO21 CONECT C9 3 C10 C16 O8 CONECT C16 3 C9 C15 H16 CONECT C15 3 C16 O22 C14 CONECT O22 2 C15 HO22 CONECT C14 3 C13 C15 O23 CONECT O23 2 C14 HO23 CONECT O8 2 C9 C7 CONECT C7 3 C12 O8 C6 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O17 C3 CONECT O17 2 C4 HO17 CONECT C3 3 C4 O18 C2 CONECT O18 2 C3 HO18 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT HO19 1 O19 CONECT HO21 1 O21 CONECT H16 1 C16 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT H5 1 C5 CONECT HO17 1 O17 CONECT HO18 1 O18 CONECT H2 1 C2 CONECT H1 1 C1 END HET MYU 33 HETSYN MYU 2-(3,4-DIHYDROXYPHENYL)-3,5,6,7-TETRAHYDROXY-4H-1-BENZO HETSYN 2 MYU PYRAN-4-ONE; 2-(3,4-DIHYDROXYPHENYL)-4H-CHROMENE-3,5,6, HETSYN 3 MYU 7-TETRAOL; QUERCETAGETIN HETNAM MYU 3,5,6,7-TETRAHYDROXY-2-(3,4-DIHYDROXYPHENYL)-4H-CHROMEN HETNAM 2 MYU -4-ONE FORMUL MYU C15 H10 O8 RESIDUE MYX 66 CONECT O1 1 C1 CONECT C1 3 O1 N1 C2 CONECT N1 3 C1 HN11 HN12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C5 CONECT O2 2 C3 C4 CONECT C4 4 O2 H41 H42 H43 CONECT C5 4 C3 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 O3 C9 H7 CONECT O3 2 C7 C8 CONECT C8 4 O3 H81 H82 H83 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 S1 H12 CONECT N2 2 C11 C13 CONECT C13 3 N2 C14 S1 CONECT C14 3 C13 C15 N3 CONECT C15 3 C14 S2 H15 CONECT N3 2 C14 C16 CONECT C16 3 N3 C17 S2 CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT S1 2 C12 C13 CONECT S2 2 C15 C16 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET MYX 66 HETSYN MYX 7-[2'-(1,6-DIMETHYL-HEPTA-2,4-DIENYL)-[2,4']BITHIAZOLYL HETSYN 2 MYX -4-YL]-3,5-DIMETHOXY-4-METHYL-HEPTA-2,6-DIENOIC ACID AM HETSYN 3 MYX IDE; MYXOTHIAZOL HETNAM MYX (2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2, HETNAM 2 MYX 4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-2,6 HETNAM 3 MYX -DIENAMIDE FORMUL MYX C25 H33 N3 O3 S2 RESIDUE MYY 107 CONECT C38 4 C37 H381 H382 H383 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 C23 H241 H242 CONECT C23 3 C24 O10 O8 CONECT O10 1 C23 CONECT O8 2 C23 C6 CONECT C6 4 O8 C5 H6C1 H6C2 CONECT C5 4 C6 C4 O7 H5 CONECT C4 4 C5 O6 H4C1 H4C2 CONECT O6 2 C4 P CONECT P 4 O6 O4 O3 O5 CONECT O4 2 P H4 CONECT O3 2 P H3 CONECT O5 1 P CONECT O7 2 C5 C7 CONECT C7 3 O7 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4 1 O4 CONECT H3 1 O3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET MYY 107 HETNAM MYY (2R)-3-(PHOSPHONOOXY)-2-(TETRADECANOYLOXY)PROPYL PALMIT HETNAM 2 MYY ATE FORMUL MYY C33 H65 O8 P1 RESIDUE MZM 23 CONECT N1 3 S1 HN11 HN12 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 S2 N3 CONECT S2 2 C1 C2 CONECT C2 3 S2 N2 N4 CONECT N2 3 C2 C5 N3 CONECT C5 4 N2 H51 H52 H53 CONECT N3 2 C1 N2 CONECT N4 3 C2 C3 HN4 CONECT C3 3 N4 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 H41 H42 H43 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN4 1 N4 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MZM 23 HETNAM MZM 5-ACETAMIDO-4-METHYL-1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL MZM C5 H9 N4 O3 S2 1+ RESIDUE MZP 34 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'C CONECT O3' 2 C3' H3'O CONECT C2' 4 C3' O2' C1' H2'C CONECT O2' 2 C2' H2'O CONECT C1' 4 O4' C2' N1 H1'C CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 N3 HC2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C6 C5 CONECT C6 3 C4 O6 N6 CONECT O6 1 C6 CONECT C5 3 N1 C4 O5 CONECT N6 3 C6 HN61 HN62 CONECT O5 1 C5 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT H2'C 1 C2' CONECT H2'O 1 O2' CONECT H1'C 1 C1' CONECT HC2 1 C2 CONECT HN3 1 N3 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET MZP 34 HETNAM MZP 4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE- HETNAM 2 MZP 5'-PHOSPHATE FORMUL MZP C9 H12 N3 O9 P1 2- RESIDUE N 24 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' H1' H1'2 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H1'2 1 C1' END HET N 24 HETNAM N ANY 5'-MONOPHOSPHATE NUCLEOTIDE FORMUL N C5 H11 O7 P1 RESIDUE N10 36 CONECT C1 3 O2 OG N1 CONECT O2 1 C1 CONECT N 3 CA HN1A HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 C1 CB CONECT N1 3 C1 CA1 HN1 CONECT CA1 4 N1 CB2 HA11 HA12 CONECT CB2 4 CA1 CG3 HB21 HB22 CONECT CG3 4 CB2 CD4 HG31 HG32 CONECT CD4 4 CG3 CG5 HD41 HD42 CONECT CG5 4 CD4 CD6 HG51 HG52 CONECT CD6 4 CG5 HD61 HD62 HD63 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HN1 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HG51 1 CG5 CONECT HG52 1 CG5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HD63 1 CD6 CONECT HXT 1 OXT END HET N10 36 HETNAM N10 O-[(HEXYLAMINO)CARBONYL]-L-SERINE FORMUL N10 C10 H20 N2 O4 RESIDUE N12 70 CONECT C1 3 C2 O26 O27 CONECT C2 4 C1 N3 H21A H22A CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C6 H4 CONECT C5 3 C4 O13 N14 CONECT C6 4 C4 C7 H61 H62 CONECT C7 4 C6 C8 C12 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C7 C11 H121 H122 CONECT O13 1 C5 CONECT N14 3 C5 C15 HN14 CONECT C15 4 N14 C16 C31 C32 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 C28 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT O26 1 C1 CONECT O27 2 C1 HO27 CONECT C28 3 C23 N29 N30 CONECT N29 2 C28 HN29 CONECT N30 3 C28 H301 H302 CONECT C31 4 C15 C33 H311 H312 CONECT C32 4 C15 C34 H321 H322 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C32 C33 H341 H342 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN14 1 N14 CONECT HN18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT HO27 1 O27 CONECT HN29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET N12 70 HETNAM N12 N-[(1R)-2-[(1-{[({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}ME HETNAM 2 N12 THYL)AMINO]CARBONYL}CYCLOPENTYL)AMINO]-1-(CYCLOHEXYLMET HETNAM 3 N12 HYL)-2-OXOETHYL]GLYCINE FORMUL N12 C24 H36 N6 O4 RESIDUE N1C 53 CONECT O1B 2 PB HO1B CONECT PB 4 O1B O3A O2B O5D CONECT O3A 2 PB PA CONECT O2B 1 PB CONECT O5D 2 PB C5D CONECT C5D 4 O5D C4D H5D1 H5D2 CONECT C4D 4 C5D C3D O4D H4D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3D CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2D CONECT O4D 2 C4D C1D CONECT C1D 4 C2D O4D N1 H1D CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' HO3' CONECT C4' 3 O4' C3' C5' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O3A O5' O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT HO1B 1 O1B CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H1D 1 C1D CONECT H8 1 C8 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A END HET N1C 53 HETNAM N1C N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE FORMUL N1C C15 H18 N4 O14 P2 RESIDUE N1H 46 CONECT C1 3 C2 N6 N7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 N6 CN4 CONECT N6 2 C1 C5 CONECT N7 3 C1 HN71 HN72 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' CW' H311 H312 CONECT CW' 3 CV' OX' OY' CONECT OX' 2 CW' H33' CONECT OY' 1 CW' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' H6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B N5B C6B CONECT N5B 3 C5B O51 O52 CONECT O51 1 N5B CONECT O52 1 N5B CONECT C6B 3 C1B C5B H6B CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT H2' 1 C2' CONECT H311 1 CV' CONECT H312 1 CV' CONECT H33' 1 OX' CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H6B 1 C6B END HET N1H 46 HETNAM N1H {5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3' HETNAM 2 N1H -NITRO-BIPHENYL-3-YL]-ACETIC ACID FORMUL N1H C21 H16 N4 O5 RESIDUE N1T 45 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PB HOB3 CONECT H1' 1 C1' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HOA2 1 O2A CONECT HOB3 1 O3B END HET N1T 45 HETNAM N1T 1'-DEAZO-THIAMIN DIPHOSPHATE FORMUL N1T C13 H19 N3 O7 P2 S1 RESIDUE N20 46 CONECT C2 3 N1 N3 N2 CONECT O23 2 C20 H23 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 O23 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C8 C5 CONECT N9 3 C8 C4 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT H23 1 O23 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 N9 CONECT H2 1 N2 CONECT H18 1 C18 END HET N20 46 HETNAM N20 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE FORMUL N20 C18 H21 N5 O2 RESIDUE N25 61 CONECT C1 3 C2 C6 S10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 C8 CONECT C8 4 O7 H81 H82 H83 CONECT N9 3 S10 C13 C17 CONECT S10 4 C1 N9 O11 O12 CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 N9 N14 C23 H13 CONECT N14 3 C13 C15 S20 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 4 N9 C16 H171 H172 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT S20 4 N14 O21 O22 C27 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 3 C13 N25 O24 CONECT N25 3 C23 O26 HNP CONECT C27 3 S20 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 O33 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT O33 2 C30 C34 CONECT C34 4 O33 H341 H342 H343 CONECT O24 1 C23 CONECT O26 2 N25 HOQ CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HNP 1 N25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HOQ 1 O26 END HET N25 61 HETNAM N25 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHY HETNAM 2 N25 DRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE FORMUL N25 C21 H27 N3 O8 S2 RESIDUE N2B 18 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET N2B 18 HETNAM N2B ETHYLBENZENE FORMUL N2B C8 H10 RESIDUE N2C 20 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG HD1 HD2 HD3 CONECT CN 4 N HN1 HN2 HN3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HXT 1 OXT END HET N2C 20 HETNAM N2C N,S-DIMETHYLCYSTEINE FORMUL N2C C5 H11 N1 O2 S1 RESIDUE N2M 24 CONECT S 4 O1S O2S O3S C2 CONECT O1S 2 S H1S CONECT O2S 1 S CONECT O3S 1 S CONECT C1 3 C2 C9 H1 CONECT C2 3 S C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT N 3 C5 HN1 HN2 CONECT H1S 1 O1S CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N CONECT HN2 1 N END HET N2M 24 HETNAM N2M 5-AMINO-NAPHTALENE-2-MONOSULFONATE FORMUL N2M C10 H9 N1 O3 S1 RESIDUE N2O 3 CONECT O3 1 N2 CONECT N2 2 O3 N1 CONECT N1 1 N2 END HET N2O 3 HETSYN N2O NITROGEN OXIDE HETNAM N2O NITROUS OXIDE FORMUL N2O N2 O1 RESIDUE N2P 21 CONECT C1 4 C2 NE2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT NE2 3 C1 HE21 HE22 CONECT C5 4 C4 N1 H5C1 H5C2 CONECT N1 3 C5 H1N1 H1N2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1N1 1 N1 CONECT H1N2 1 N1 END HET N2P 21 HETNAM N2P PENTANE-1,5-DIAMINE FORMUL N2P C5 H14 N2 RESIDUE N2T 54 CONECT C1 3 C2 C6 F41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 C14 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C8 CONECT C13 4 N12 C14 C17 H13 CONECT C14 3 C10 C13 H14 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C8 3 N12 N1 O2 CONECT N1 3 C8 C35 C26 CONECT C35 4 N1 C15 C12 H35 CONECT F40 1 C4 CONECT F41 1 C1 CONECT O2 1 C8 CONECT C15 4 C35 C9 H151 H152 CONECT C26 4 N1 H261 H262 H263 CONECT C12 4 C35 C16 H121 H122 CONECT C9 4 C15 N2 H91 H92 CONECT C16 4 C12 N2 H161 H162 CONECT N2 3 C9 C16 HN2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H35 1 C35 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN2 1 N2 END HET N2T 54 HETNAM N2T (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERID HETNAM 2 N2T IN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE FORMUL N2T C23 H25 F2 N3 O1 RESIDUE N30 65 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 C43 N53 H531 H532 CONECT N53 3 C53 HN1 HN2 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HN1 1 N53 CONECT HN2 1 N53 END HET N30 65 HETNAM N30 (1R,2R,3S,4R,6S)-4,6-DIAMINO-2-[(5-AMINO-5-DEOXY-BETA-D HETNAM 2 N30 -RIBOFURANOSYL)OXY]-3-HYDROXYCYCLOHEXYL 2-AMINO-2-DEOXY HETNAM 3 N30 -ALPHA-D-GLUCOPYRANOSIDE FORMUL N30 C17 H34 N4 O10 RESIDUE N33 73 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 C77 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 HO52 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C13 4 O13 C23 O53 H13 CONECT O13 2 C13 HO13 CONECT C23 4 C13 N23 C33 H23 CONECT N23 3 C23 H231 H232 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C77 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 HO43 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT C77 4 O31 O33 H771 H772 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT HO52 1 O52 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H23 1 C23 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H771 1 C77 CONECT H772 1 C77 END HET N33 73 HETNAM N33 (2S,3R,4R,5S,6R)-3-AMINO-4-({[(2S,3R,4R,5S,6R)-3-AMINO- HETNAM 2 N33 2-{[(1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXY HETNAM 3 N33 L]OXY}-5-HYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-4 HETNAM 4 N33 -YL]OXY}METHOXY)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2 HETNAM 5 N33 ,5-DIOL FORMUL N33 C19 H38 N4 O12 RESIDUE N3B 60 CONECT C1 3 C2 C6 HA1 CONECT C2 3 C1 C3 F7 CONECT C3 3 C2 C4 HA2 CONECT C4 3 C3 C5 HB1 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 HB2 CONECT F7 1 C2 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 HC1 CONECT C10 3 C9 C11 HD1 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 HD2 CONECT C13 3 C8 C12 HC2 CONECT C14 3 C11 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 S17 H47 CONECT S17 4 N16 C18 O24 O25 CONECT C18 3 S17 C19 C23 CONECT C19 3 C18 C20 HG CONECT C20 3 C19 C21 N26 CONECT C21 3 C20 C22 N29 CONECT C22 3 C21 C23 HF CONECT C23 3 C18 C22 HE CONECT O24 1 S17 CONECT O25 1 S17 CONECT N26 3 C20 O27 O28 CONECT O27 1 N26 CONECT O28 1 N26 CONECT N29 3 C21 C30 H51 CONECT C30 4 N29 C31 HH1 HH2 CONECT C31 4 C30 S32 HI1 HI2 CONECT S32 2 C31 C33 CONECT C33 3 S32 C34 C38 CONECT C34 3 C33 C35 HJ1 CONECT C35 3 C34 C36 HK1 CONECT C36 3 C35 C37 HL CONECT C37 3 C36 C38 HK2 CONECT C38 3 C33 C37 HJ2 CONECT HA1 1 C1 CONECT HA2 1 C3 CONECT HB1 1 C4 CONECT HB2 1 C6 CONECT HC1 1 C9 CONECT HD1 1 C10 CONECT HD2 1 C12 CONECT HC2 1 C13 CONECT H47 1 N16 CONECT HG 1 C19 CONECT HF 1 C22 CONECT HE 1 C23 CONECT H51 1 N29 CONECT HH1 1 C30 CONECT HH2 1 C30 CONECT HI1 1 C31 CONECT HI2 1 C31 CONECT HJ1 1 C34 CONECT HK1 1 C35 CONECT HL 1 C36 CONECT HK2 1 C37 CONECT HJ2 1 C38 END HET N3B 60 HETNAM N3B N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITRO-4-{[ HETNAM 2 N3B 2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE FORMUL N3B C27 H22 F1 N3 O5 S2 RESIDUE N3C 101 CONECT O34 1 N33 CONECT N33 3 O34 O33 C33 CONECT O33 1 N33 CONECT C33 3 N33 C32 C34 CONECT C32 3 C33 N35 C31 CONECT N35 3 C32 C36 HN35 CONECT C36 4 N35 C41 C37 H36 CONECT C41 4 C36 S42 H411 H412 CONECT S42 2 C41 C43 CONECT C43 3 S42 C48 C44 CONECT C48 3 C43 C47 H48 CONECT C47 3 C48 C46 H47 CONECT C46 3 C47 C45 H46 CONECT C45 3 C46 C44 H45 CONECT C44 3 C43 C45 H44 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 N39 H381 H382 CONECT N39 3 C38 C40 C39 CONECT C40 4 N39 H401 H402 H403 CONECT C39 4 N39 H391 H392 H393 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C34 3 C33 C29 H34 CONECT C29 3 C30 C34 S28 CONECT S28 4 C29 O28 O29 N27 CONECT O28 1 S28 CONECT O29 1 S28 CONECT N27 3 S28 C26 HN27 CONECT C26 3 N27 O26 C23 CONECT O26 1 C26 CONECT C23 3 C26 C22 C24 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C20 H25 CONECT C20 3 C21 C25 N17 CONECT N17 3 C20 C16 C18 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N14 H191 H192 CONECT N14 3 C15 C19 C13 CONECT C13 4 N14 C12 H131 H132 CONECT C12 3 C13 C11 C7 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C12 C8 C4 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 CL1 CONECT CL1 1 C1 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H34 1 C34 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 END HET N3C 101 HETSYN N3C ABT-737 HETNAM N3C 4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N- HETNAM 2 N3C {[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROP HETNAM 3 N3C YL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE FORMUL N3C C42 H45 Cl1 N6 O5 S2 RESIDUE N3E 46 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' N7 H3' CONECT N7 3 C3' C13 C8 CONECT C13 4 N7 C12 H131 H132 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C13 C10 H121 H122 CONECT C11 3 C10 O13 O12 CONECT O13 2 C11 H13 CONECT O12 1 C11 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H131 1 C13 CONECT H132 1 C13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 O13 END HET N3E 46 HETSYN N3E 3-N-PIPERIDINE-4-CARBOXYL-3-DEOXY-ARA-URIDINE HETNAM N3E 1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-ARABINOFU HETNAM 2 N3E RANOSYL]PYRIMIDINE-2,4(1H,3H)-DIONE FORMUL N3E C15 H21 N3 O7 RESIDUE N3P 38 CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAJ CAS HAH CONECT CAI 3 CAK CAS HAI CONECT CAJ 3 CAH CAT HAJ CONECT CAK 3 CAI CAT HAK CONECT CAL 3 CAF CAW HAL CONECT CAM 3 CAG CAX HAM CONECT CAN 3 CAU CAW HAN CONECT CAO 3 CAV CAX HAO CONECT CAR 3 CAV NAP OAA CONECT CAS 3 CAH CAI CLA CONECT CAT 3 CAJ CAK NAP CONECT CAU 3 CAN CAV OAQ CONECT CAV 3 CAO CAR CAU CONECT CAW 3 CAL CAN CAX CONECT CAX 3 CAM CAO CAW CONECT NAP 3 CAR CAT HNAP CONECT OAA 1 CAR CONECT OAB 1 PAY CONECT OAC 2 PAY HOAC CONECT OAD 2 PAY HOAD CONECT OAQ 2 CAU PAY CONECT CLA 1 CAS CONECT PAY 4 OAB OAC OAD OAQ CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAP 1 NAP CONECT HOAC 1 OAC CONECT HOAD 1 OAD END HET N3P 38 HETNAM N3P N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOX HETNAM 2 N3P AMIDE FORMUL N3P C17 H13 Cl1 N1 O5 P1 RESIDUE N3T 45 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 C3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PB HOB3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3' 1 C3' CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HOA2 1 O2A CONECT HOB3 1 O3B END HET N3T 45 HETNAM N3T 3'-DEAZO-THIAMIN DIPHOSPHATE FORMUL N3T C13 H19 N3 O7 P2 S1 RESIDUE N41 49 CONECT C2 3 N1 N3 N2 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N25 3 C23 H251 H252 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT N9 3 C4 C8 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT C23 3 C20 N25 O24 CONECT C8 3 N7 N9 H8 CONECT O24 1 C23 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H9 1 N9 CONECT H2 1 N2 CONECT H18 1 C18 CONECT H8 1 C8 END HET N41 49 HETNAM N41 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE FORMUL N41 C19 H22 N6 O2 RESIDUE N4B 24 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' H4'1 H4'2 H4'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET N4B 24 HETNAM N4B N-BUTYLBENZENE FORMUL N4B C10 H14 RESIDUE N4T 46 CONECT C1 3 C2 C6 F41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 C14 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C8 CONECT C13 4 N12 C14 C17 H13 CONECT C14 3 C10 C13 H14 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C8 3 N12 C7 O2 CONECT C7 4 C8 C35 N1 H7 CONECT C35 4 C7 C15 C12 H35 CONECT F40 1 C4 CONECT F41 1 C1 CONECT O2 1 C8 CONECT C15 4 C35 C12 H151 H152 CONECT N1 3 C7 HN11 HN12 CONECT C12 4 C35 C15 H121 H122 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H7 1 C7 CONECT H35 1 C35 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H121 1 C12 CONECT H122 1 C12 END HET N4T 46 HETNAM N4T (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHE HETNAM 2 N4T NYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE FORMUL N4T C21 H20 F2 N2 O1 RESIDUE N5A 40 CONECT N53 3 C52 H531 H532 CONECT C52 4 N53 C51 H521 H522 CONECT C51 4 C52 N5' H511 H512 CONECT N5' 3 C51 C5' HN5' CONECT C5' 3 N5' O5' C4' CONECT O5' 1 C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H531 1 N53 CONECT H532 1 N53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN5' 1 N5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET N5A 40 HETSYN N5A (2S,3S,4R,5R)-N-(2-AMINOETHYL)-5-(6-AMINO-9H-PURIN-9-YL HETSYN 2 N5A )-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE HETNAM N5A 5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE FORMUL N5A C12 H17 N7 O4 RESIDUE N5B 30 CONECT C1 3 C2 C3 N4 CONECT C2 4 C1 C5 C6 H2 CONECT C3 3 C1 C7 H3 CONECT N4 2 C1 N8 CONECT C5 4 C2 C6 H5C1 H5C2 CONECT C6 4 C2 C5 H6C1 H6C2 CONECT C7 3 C3 N8 N9 CONECT N8 3 N4 C7 H8 CONECT N9 3 C7 C10 H9 CONECT C10 3 N9 C11 O12 CONECT C11 3 C10 C13 C14 CONECT O12 1 C10 CONECT C13 3 C11 C15 H13 CONECT C14 3 C11 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 H17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8 1 N8 CONECT H9 1 N9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET N5B 30 HETNAM N5B N-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)BENZAMIDE FORMUL N5B C13 H13 N3 O1 RESIDUE N5I 39 CONECT O3P 2 P HOP3 CONECT OR2 1 NRO CONECT NRO 3 OR2 OR1 CZ3 CONECT OR1 1 NRO CONECT CZ3 3 NRO CE3 CH2 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CE3 CE2 CG CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 C1' CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 HG CONECT C1' 4 NE1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O3P O5' O2P O1P CONECT O2P 2 P HOP2 CONECT O1P 1 P CONECT HOP3 1 O3P CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HD1 1 CD1 CONECT HG 1 CG CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P END HET N5I 39 HETSYN N5I 5-NITRO-1-INDOLYL-2'-DEOXYRIBOSIDE-5'-MONOPHOSPHATE HETNAM N5I 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 N5I -5-NITRO-1H-INDOLE FORMUL N5I C13 H15 N2 O8 P1 RESIDUE N5O 39 CONECT O53 2 C52 HO53 CONECT C52 4 O53 C51 H521 H522 CONECT C51 4 C52 N5' H511 H512 CONECT N5' 3 C51 C5' HN5' CONECT C5' 3 N5' O5' C4' CONECT O5' 1 C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HO53 1 O53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN5' 1 N5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET N5O 39 HETSYN N5O (2S,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-N HETSYN 2 N5O -(2-HYDROXYETHYL)TETRAHYDROFURAN-2-CARBOXAMIDE HETNAM N5O 5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE FORMUL N5O C12 H16 N6 O5 RESIDUE N5P 49 CONECT OR2 1 NRO CONECT NRO 3 OR2 OR1 CZ3 CONECT OR1 1 NRO CONECT CZ3 3 NRO CE3 CH2 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CE3 CE2 CG CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 C1' CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 HG CONECT C1' 4 NE1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O3G O2G O1G CONECT O3G 2 PG HOG3 CONECT O2G 2 PG HOG2 CONECT O1G 1 PG CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HD1 1 CD1 CONECT HG 1 CG CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HOG3 1 O3G CONECT HOG2 1 O2G END HET N5P 49 HETSYN N5P 5-NITRO-1-INDOLYL-2'-DEOXYRIBOSIDE-5'-TRIPHOSPHATE HETNAM N5P 1-{2-DEOXY-5-O-[(R)-HYDROXY{[(R)-HYDROXY(PHOSPHONOOXY)P HETNAM 2 N5P HOSPHORYL]OXY}PHOSPHORYL]-BETA-D-ERYTHRO-PENTOFURANOSYL HETNAM 3 N5P }-5-NITRO-1H-INDOLE FORMUL N5P C13 H17 N2 O14 P3 RESIDUE N5T 42 CONECT C1 3 C2 C6 F41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 C14 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C29 CONECT C13 4 N12 C14 C17 H13 CONECT C14 3 C10 C13 H14 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C29 3 N12 N30 O39 CONECT N30 3 C29 C31 C35 CONECT C31 4 N30 H311 H312 H313 CONECT C35 4 N30 H351 H352 H353 CONECT O39 1 C29 CONECT F40 1 C4 CONECT F41 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET N5T 42 HETNAM N5T (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-D HETNAM 2 N5T IHYDRO-1H-PYRROLE-1-CARBOXAMIDE FORMUL N5T C19 H18 F2 N2 O1 RESIDUE N69 44 CONECT N2 3 C2 H2N1 H2N2 CONECT C2 3 N2 N1 N3 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT N9 3 C4 C8 H9 CONECT C8 3 N9 C17 N7 CONECT C17 4 C8 C19 C18 H17 CONECT C19 4 C17 H191 H192 H193 CONECT C18 4 C17 H181 H182 H183 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 C10 CONECT C10 4 O6 C11 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H9 1 N9 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET N69 44 HETSYN N69 INHIBITOR OF CDK2 HETNAM N69 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE FORMUL N69 C15 H23 N5 O1 RESIDUE N6G 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET N6G 39 HETNAM N6G ((2R,3S,4R,5S)-5-(2,6-DIAMINO-9H-PURIN-9-YL)-3,4-DIHYDR HETNAM 2 N6G OXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL N6G C10 H15 N6 O7 P1 RESIDUE N76 50 CONECT C2 3 N2 N1 N3 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 S23 CONECT N2 3 C2 C22 HN21 CONECT C21 3 C20 C22 H21 CONECT C22 3 N2 C21 C17 CONECT N26 3 S23 H261 H262 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C8 C5 CONECT N9 3 C8 C4 HN9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT C17 3 C22 C18 H17 CONECT C18 3 C19 C17 H18 CONECT S23 4 C20 N26 O24 O25 CONECT O24 1 S23 CONECT O25 1 S23 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT HN21 1 N2 CONECT H21 1 C21 CONECT H261 1 N26 CONECT H262 1 N26 CONECT HN9 1 N9 CONECT H17 1 C17 CONECT H18 1 C18 END HET N76 50 HETNAM N76 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFO HETNAM 2 N76 NAMIDE FORMUL N76 C18 H22 N6 O3 S1 RESIDUE N7P 22 CONECT O10 2 C1 H10 CONECT C1 3 O10 O11 C2 CONECT O11 1 C1 CONECT C2 4 C1 N6 C3 H2 CONECT N6 3 C2 C7 C5 CONECT C7 3 N6 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C5 4 N6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C2 C4 H31 H32 CONECT H10 1 O10 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 END HET N7P 22 HETSYN N7P N-ACETYLPROLINE HETNAM N7P 1-ACETYL-D-PROLINE FORMUL N7P C7 H11 N1 O3 RESIDUE N8E 62 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 O09 H081 H082 CONECT O09 2 C08 C10 CONECT C10 4 O09 C11 H101 H102 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 H24 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 END HET N8E 62 HETSYN N8E N-OCTYLPENTAOXYETHYLENE; PENTAETHYLENE GLYCOL MONOOCTYL HETSYN 2 N8E ETHER; OCTYLPENTAGLYCOL N-OCTYLPENTAOXYETHYLENE HETNAM N8E 3,6,9,12,15-PENTAOXATRICOSAN-1-OL FORMUL N8E C18 H38 O6 RESIDUE N8T 79 CONECT CBD 4 CBE CBC HBD1 HBD2 CONECT CBE 4 CBD CAQ HBE1 HBE2 CONECT CAQ 4 CBE CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAO HAP1 HAP2 CONECT CAO 3 CAP CBC CAN CONECT CBC 3 CBD CAO NBB CONECT NBB 2 CBC CBA CONECT CBA 3 NBB CAZ CAM CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAK HAY CONECT CAK 3 CAY CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CBA CAL CAN CONECT CAN 3 CAO CAM NAA CONECT NAA 3 CAN CAB HAA CONECT CAB 4 NAA CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH SAJ HAI1 HAI2 CONECT SAJ 2 CAI CAU CONECT CAU 3 SAJ CAV CAT CONECT CAV 3 CAU CAW CBJ CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CBL HAX1 HAX2 CONECT CBL 4 CAX CBK HBL1 HBL2 CONECT CBK 4 CBL CBJ HBK1 HBK2 CONECT CBJ 3 CAV CBK NBI CONECT NBI 2 CBJ CBH CONECT CBH 3 NBI CAT CBG CONECT CAT 3 CAU CBH CAS CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CBF HAR CONECT CBF 3 CAR CBG HBF CONECT CBG 3 CBH CBF HBG CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAA 1 NAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HBF 1 CBF CONECT HBG 1 CBG END HET N8T 79 HETSYN N8T N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4-TETRAHYD HETSYN 2 N8T ROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE HETNAM N8T N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3,4 HETNAM 2 N8T -TETRAHYDROACRIDIN-9-AMINE FORMUL N8T C34 H41 N3 S1 RESIDUE N9H 52 CONECT C1 3 C2 C6 F41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 N1 C14 CONECT N1 2 C10 N12 CONECT N12 3 N1 C13 C29 CONECT C13 4 N12 C14 C17 C7 CONECT C14 4 C10 C13 H141 H142 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C29 3 N12 N30 O39 CONECT N30 3 C29 C31 HN30 CONECT C31 4 N30 C9 H311 H312 CONECT O39 1 C29 CONECT F40 1 C4 CONECT F41 1 C1 CONECT C7 4 C13 C8 H71 H72 CONECT C8 4 C7 C11 H81 H82 CONECT C9 4 C31 H91 H92 H93 CONECT C11 4 C8 N2 H111 H112 CONECT N2 3 C11 HN21 HN22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN30 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET N9H 52 HETNAM N9H (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5 HETNAM 2 N9H -PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE FORMUL N9H C21 H24 F2 N4 O1 RESIDUE NA 1 END HET NA 1 HETNAM NA SODIUM ION FORMUL NA Na1 1+ RESIDUE NA1 33 CONECT C1 4 C2 O1 O5 H1C1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N2 3 C2 C7 HA CONECT O1 2 C1 HO1 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 C9 CONECT C9 4 O6 H9C1 H9C2 H9C3 CONECT O7 1 C7 CONECT H1C1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HA 1 N2 CONECT HO1 1 O1 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET NA1 33 HETSYN NA1 2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSE HETNAM NA1 METHYL N-ACETYL ALLOSAMINE FORMUL NA1 C9 H17 N1 O6 RESIDUE NA2 7 CONECT NA 2 O1 O2 CONECT O1 3 NA HO11 HO12 CONECT O2 3 NA HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET NA2 7 HETNAM NA2 SODIUM ION, 2 WATER COORDINATED FORMUL NA2 H4 Na1 O2 1- RESIDUE NA3 26 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 BR1 CONECT C9 3 C8 N2 H9 CONECT N2 2 C9 C10 CONECT C10 3 N2 C6 H10 CONECT C6 3 C7 C10 C5 CONECT BR1 1 C8 CONECT C5 3 C6 O4 N1 CONECT O4 1 C5 CONECT N1 3 C5 C3 HN1 CONECT C3 4 N1 C2 C4 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C4 3 C3 O3 H4 CONECT O3 1 C4 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT HO2 1 O2 END HET NA3 26 HETNAM NA3 (3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTA HETNAM 2 NA3 NOIC ACID FORMUL NA3 C10 H9 Br1 N2 O4 RESIDUE NA4 39 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 N2 H9 CONECT N2 2 C9 C10 CONECT C10 3 N2 C6 H10 CONECT C6 3 C7 C10 C5 CONECT C5 3 C6 O4 N1 CONECT O4 1 C5 CONECT N1 3 C5 C3 HN1 CONECT C3 4 N1 C2 C4 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C4 3 C3 O3 H4 CONECT O3 1 C4 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT C15 3 C16 C14 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C8 C16 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 C17 CONECT C17 3 C14 O5 O6 CONECT O5 2 C17 HO5 CONECT O6 1 C17 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO5 1 O5 END HET NA4 39 HETNAM NA4 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]- HETNAM 2 NA4 BENZOIC ACID FORMUL NA4 C17 H14 N2 O6 RESIDUE NA5 16 CONECT O1 3 NA HO11 HO12 CONECT O2 3 NA HO21 HO22 CONECT O3 3 NA HO31 HO32 CONECT O4 3 NA HO41 HO42 CONECT O5 3 NA HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET NA5 16 HETNAM NA5 SODIUM ION, 5 WATERS COORDINATED FORMUL NA5 H10 Na1 O5 4- RESIDUE NA6 19 CONECT O1 3 NA HO11 HO12 CONECT O2 3 NA HO21 HO22 CONECT O3 3 NA HO31 HO32 CONECT O4 3 NA HO41 HO42 CONECT O5 3 NA HO51 HO52 CONECT O6 3 NA HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET NA6 19 HETNAM NA6 SODIUM ION, 6 WATERS COORDINATED FORMUL NA6 H12 Na1 O6 5- RESIDUE NA7 63 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 2 PA HAO1 CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5'1 H5'2 CONECT C4B 4 C5B O4B C3B HC4' CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B HC3' CONECT O3B 2 C3B HO3' CONECT C2B 4 C3B O2B C1B HC2' CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A HC1' CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A HC8 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A HC2 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HNO2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51' H52' CONECT C4D 4 C5D O4D C3D HN4' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D HN3' CONECT O3D 2 C3D HN5' CONECT C2D 4 C3D O2D C1D HN6' CONECT O2D 2 C2D HN7' CONECT C1D 4 O4D C2D H1'1 H1'2 CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 2 P2B HOP1 CONECT O2X 2 P2B HOP2 CONECT O3X 1 P2B CONECT HAO1 1 O1A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HC4' 1 C4B CONECT HC3' 1 C3B CONECT HO3' 1 O3B CONECT HC2' 1 C2B CONECT HC1' 1 C1B CONECT HC8 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HC2 1 C2A CONECT HNO2 1 O2N CONECT H51' 1 C5D CONECT H52' 1 C5D CONECT HN4' 1 C4D CONECT HN3' 1 C3D CONECT HN5' 1 O3D CONECT HN6' 1 C2D CONECT HN7' 1 O2D CONECT H1'1 1 C1D CONECT H1'2 1 C1D CONECT HOP1 1 O1X CONECT HOP2 1 O2X END HET NA7 63 HETNAM NA7 [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(P HETNAM 2 NA7 HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4 HETNAM 3 NA7 -DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOS HETNAM 4 NA7 PHATE FORMUL NA7 C15 H24 N5 O16 P3 RESIDUE NA9 66 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 C8 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 N11 H71 H72 CONECT C8 3 C2 N9 N10 CONECT N9 3 C8 HN91 HN92 CONECT N10 2 C8 HN10 CONECT N11 3 C7 C12 HN11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 C15 N17 H13 CONECT O14 1 C12 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N17 H161 H162 H163 CONECT N17 3 C13 C16 C18 CONECT C18 3 N17 C19 O20 CONECT C19 4 C18 N21 C26 H19 CONECT O20 1 C18 CONECT N21 3 C19 C22 HN21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 3 C22 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT C26 4 C19 C27 H261 H262 CONECT C27 4 C26 C28 C32 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C27 C31 H321 H322 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN10 1 N10 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO24 1 O24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 END HET NA9 66 HETSYN NA9 2-((R)-1-(((S)-1-((6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLAM HETSYN 2 NA9 INO)-1-OXOPROPAN-2-YL)(METHYL)AMINO)-3-CYCLOHEXYL-1-OXO HETSYN 3 NA9 PROPAN-2-YLAMINO)ACETIC ACID HETNAM NA9 N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IM HETNAM 2 NA9 INO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L-ALANINAMI HETNAM 3 NA9 DE FORMUL NA9 C22 H34 N6 O4 RESIDUE NAA 30 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NAA 30 HETNAM NAA N-ACETYL-D-ALLOSAMINE FORMUL NAA C8 H15 N1 O6 RESIDUE NAB 34 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C8A N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C4A O4' CONECT C4A 3 C4' C5' C8A CONECT C5' 3 C4A C6' H5' CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' C8A H8' CONECT C8A 3 C1' C4A C8' CONECT C 3 C2 O OXT CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET NAB 34 HETNAM NAB 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID FORMUL NAB C17 H12 N2 O3 RESIDUE NAC 72 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N C8N CONECT O7N 1 C7N CONECT C8N 4 C7N H81N H82N H83N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H81N 1 C8N CONECT H82N 1 C8N CONECT H83N 1 C8N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAC 72 HETNAM NAC 3-ACETYL PYRIDINE ADENINE DINUCLEOTIDE FORMUL NAC C22 H28 N6 O14 P2 RESIDUE NAD 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAD 71 HETNAM NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL NAD C21 H27 N7 O14 P2 RESIDUE NAE 79 CONECT PA 4 O1A O2A O5' OPP CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT OPP 2 PA PN CONECT PN 4 OPP O1N O2N O5B CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5B 2 PN C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HOA3 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HOB2 CONECT C1B 4 O4B C2B N1N H1B CONECT N1N 3 C1B C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C4N 3 C3N C5N C4P CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT C4P 4 C4N C3P H4P1 H4P2 CONECT C3P 3 C4P OP C2P CONECT OP 1 C3P CONECT C2P 4 C3P H2P1 H2P2 H2P3 CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HOA3 1 O3B CONECT H2B 1 C2B CONECT HOB2 1 O2B CONECT H1B 1 C1B CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H4P1 1 C4P CONECT H4P2 1 C4P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H2P3 1 C2P END HET NAE 79 HETNAM NAE NICOTINAMIDE ADENINE DINUCLEOTIDE ACETONE ADDUCT FORMUL NAE C24 H31 N7 O15 P2 RESIDUE NAF 32 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C1' CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C3 O1' O2' C2' CONECT O1' 2 C1' HO1 CONECT O2' 2 C1' HO2 CONECT C2' 4 C1' F1' F2' F3' CONECT F1' 1 C2' CONECT F2' 1 C2' CONECT F3' 1 C2' CONECT N1 4 C1 CM1 CM2 CM3 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 N1 HM21 HM22 HM23 CONECT CM3 4 N1 HM31 HM32 HM33 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1' CONECT HO2 1 O2' CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET NAF 32 HETNAM NAF M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1-DIHYDROX HETNAM 2 NAF YETHYLBENZENE FORMUL NAF C11 H15 F3 N1 O2 1+ RESIDUE NAG 30 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NAG 30 HETSYN NAG NAG HETNAM NAG N-ACETYL-D-GLUCOSAMINE FORMUL NAG C8 H15 N1 O6 RESIDUE NAH 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAH 71 HETNAM NAH NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL NAH C21 H27 N7 O14 P2 RESIDUE NAI 73 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 2 PN HO1N CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 4 C3N C5N H4N H42N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HO1N 1 O1N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H42N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAI 73 HETSYN NAI NADH HETNAM NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE FORMUL NAI C21 H29 N7 O14 P2 RESIDUE NAJ 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 3 C6A C2A H1A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H1A 1 N1A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAJ 71 HETNAM NAJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) FORMUL NAJ C21 H27 N7 O14 P2 RESIDUE NAK 11 CONECT OAC 1 CAF CONECT CAF 3 OAC OAD CAG CONECT OAD 1 CAF CONECT CAG 3 CAF CAE NAB CONECT CAE 4 CAG HAE1 HAE2 HAE3 CONECT NAB 3 CAG HAB1 HAB2 CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET NAK 11 HETSYN NAK 2-IMINIOPROPANOATE HETNAM NAK AMINO-ACRYLATE FORMUL NAK C3 H5 N1 O2 RESIDUE NAL 29 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT C9 4 C2 C10 H91 H92 CONECT C10 4 C9 C11 N H10 CONECT C11 3 C10 O2 OXT CONECT N 3 C10 HN1 HN2 CONECT O2 1 C11 CONECT OXT 2 C11 HXT CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET NAL 29 HETNAM NAL BETA-(2-NAPHTHYL)-ALANINE FORMUL NAL C13 H13 N1 O2 RESIDUE NAM 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O NXT CONECT O 1 C CONECT NXT 3 C HNX1 HNX2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ1 HE1 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CE2 3 CZ1 CH1 CD2 CONECT CH1 3 CE2 CP HH1 CONECT CP 3 CH1 CH2 HP CONECT CH2 3 CP CZ2 HH2 CONECT CZ2 3 CH2 CD2 HZ2 CONECT CD2 3 CG CE2 CZ2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HNX1 1 NXT CONECT HNX2 1 NXT CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HH1 1 CH1 CONECT HP 1 CP CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 END HET NAM 30 HETNAM NAM NAM NAPTHYLAMINOALANINE FORMUL NAM C13 H14 N2 O1 RESIDUE NAN 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET NAN 40 HETNAM NAN 5-N-ACETYL-ALPHA-D-NEURAMINIC ACID FORMUL NAN C11 H19 N1 O9 RESIDUE NAO 4 CONECT NA 1 O1 CONECT O1 3 NA HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET NAO 4 HETNAM NAO SODIUM ION, 1 WATER COORDINATED FORMUL NAO H2 Na1 O1 RESIDUE NAP 76 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HOP2 1 O2X CONECT HOP3 1 O3X END HET NAP 76 HETSYN NAP 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE HETNAM NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE FORMUL NAP C21 H28 N7 O17 P3 RESIDUE NAQ 85 CONECT PA 4 O1A O2A O5' OPP CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT OPP 2 PA PN CONECT PN 4 OPP O1N O2N O5B CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5B 2 PN C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HOA3 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HOB2 CONECT C1B 4 O4B C2B N1N H1B CONECT N1N 3 C1B C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C4N 3 C3N C5N C4P CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT C5P 4 C4P H5P1 H5P2 H5P3 CONECT C4P 4 C4N C5P C3P H4P CONECT C3P 3 C4P OP C2P CONECT OP 1 C3P CONECT C2P 4 C3P C1P H2P1 H2P2 CONECT C1P 4 C2P H1P1 H1P2 H1P3 CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HOA3 1 O3B CONECT H2B 1 C2B CONECT HOB2 1 O2B CONECT H1B 1 C1B CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H5P1 1 C5P CONECT H5P2 1 C5P CONECT H5P3 1 C5P CONECT H4P 1 C4P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H1P3 1 C1P END HET NAQ 85 HETNAM NAQ NICOTINAMIDE ADENINE DINUCLEOTIDE 3-PENTANONE ADDUCT FORMUL NAQ C26 H35 N7 O15 P2 RESIDUE NAR 32 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 O4 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 O5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 O1 CONECT C7 3 C5 C8 O2 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O1 C10 H9 CONECT O1 2 C6 C9 CONECT O2 1 C7 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 H141 CONECT C15 3 C10 C14 H151 CONECT O3 2 C13 HO3 CONECT O4 2 C2 H41 CONECT O5 2 C4 H51 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT HO3 1 O3 CONECT H41 1 O4 CONECT H51 1 O5 END HET NAR 32 HETNAM NAR NARINGENIN FORMUL NAR C15 H12 O5 RESIDUE NAS 22 CONECT S 4 O1S O2S O3S C2 CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT C1 3 C2 C9 H1 CONECT C2 3 S C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT HOS3 1 O3S CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET NAS 22 HETNAM NAS 2-NAPHTHALENESULFONIC ACID FORMUL NAS C10 H8 O3 S1 RESIDUE NAT 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 N8 C12 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N10 S20 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 C12 C18 CONECT C12 3 C7 C11 C14 CONECT O13 2 C4 HO13 CONECT C14 3 C12 O15 O19 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C11 H181 H182 H183 CONECT O19 1 C14 CONECT S20 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT HN10 1 N10 CONECT HO13 1 O13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET NAT 36 HETSYN NAT MONASTROL HETNAM NAT ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TET HETNAM 2 NAT RAHYDROPYRIMIDINE-5-CARBOXYLATE FORMUL NAT C14 H16 N2 O3 S1 RESIDUE NAU 42 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 O4A O4B CONECT C5 4 C4 N2 C6 HC5 CONECT N2 3 C5 C10 HN2 CONECT C10 3 N2 C11 O10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 1 C10 CONECT O6 2 C6 HO6 CONECT C6 4 C5 O6 C7 HC6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 HC91 HC92 CONECT O9 2 C9 HO9 CONECT O4A 2 C4 HO4A CONECT O4B 2 C4 HO4B CONECT HO1B 1 O1B CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC5 1 C5 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO6 1 O6 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO9 1 O9 CONECT HO4A 1 O4A CONECT HO4B 1 O4B END HET NAU 42 HETNAM NAU 4,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDONONANOIC ACI HETNAM 2 NAU D FORMUL NAU C11 H21 N1 O9 RESIDUE NAV 39 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 HO1A CONECT O1B 1 C1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 3 C3 C5 O4 CONECT C5 4 C4 N2 C6 HC5 CONECT N2 3 C5 C10 HN2 CONECT C10 3 N2 C11 O10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 1 C10 CONECT O6 2 C6 HO6 CONECT C6 4 C5 O6 C7 HC6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 HC91 HC92 CONECT O9 2 C9 HO9 CONECT O4 1 C4 CONECT HO1A 1 O1A CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC5 1 C5 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO6 1 O6 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO9 1 O9 END HET NAV 39 HETNAM NAV 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-4-OXONONANOIC HETNAM 2 NAV ACID FORMUL NAV C11 H19 N1 O8 RESIDUE NAW 10 CONECT NA 3 O1 O2 O3 CONECT O1 3 NA HO11 HO12 CONECT O2 3 NA HO21 HO22 CONECT O3 3 NA HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET NAW 10 HETNAM NAW SODIUM ION, 3 WATERS COORDINATED FORMUL NAW H6 Na1 O3 2- RESIDUE NAX 76 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HNO2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 4 C3N C5N H41N H42N CONECT C5N 4 C4N C6N H51N H52N CONECT C6N 4 N1N C5N O6N H6N CONECT O6N 2 C6N HO6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HNO2 1 O2N CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H41N 1 C4N CONECT H42N 1 C4N CONECT H51N 1 C5N CONECT H52N 1 C5N CONECT H6N 1 C6N CONECT HO6N 1 O6N END HET NAX 76 HETNAM NAX BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE DI HETNAM 2 NAX NUCLEOTIDE FORMUL NAX C21 H31 N7 O15 P2 RESIDUE NAY 39 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 HO1A CONECT O1B 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 N C6 HC5 CONECT N 3 C5 C10 HN CONECT C10 3 N C11 O10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 1 C10 CONECT O6 2 C6 HO6 CONECT C6 4 C5 O6 C7 HC6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 HC91 HC92 CONECT O9 2 C9 HO9 CONECT HO1A 1 O1A CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HN 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO6 1 O6 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO9 1 O9 END HET NAY 39 HETNAM NAY 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-2-OXONONANOIC HETNAM 2 NAY ACID FORMUL NAY C11 H19 N1 O8 RESIDUE NAZ 59 CONECT C1 4 N23 C32 H36 H37 CONECT O2 1 C22 CONECT C3 4 N4 C21 H38 H39 CONECT N4 3 C3 C5 H40 CONECT C5 4 N4 C6 H41 H42 CONECT C6 4 C5 C7 H43 H44 CONECT C7 3 C6 N18 O20 CONECT C8 3 C9 N10 N18 CONECT C9 3 C8 C11 H45 CONECT N10 2 C8 C12 CONECT C11 3 C9 C13 H46 CONECT C12 3 N10 C13 N17 CONECT C13 3 C11 C12 C15 CONECT C14 3 C15 C16 H47 CONECT C15 3 C13 C14 H48 CONECT C16 3 C14 N17 C19 CONECT N17 2 C12 C16 CONECT N18 3 C7 C8 H49 CONECT C19 4 C16 H50 H51 H52 CONECT O20 1 C7 CONECT C21 4 C3 C22 H53 H54 CONECT C22 3 O2 C21 N23 CONECT N23 3 C1 C22 H55 CONECT C24 3 C25 N26 O34 CONECT C25 3 C24 C27 H56 CONECT N26 3 C24 C28 H35 CONECT C27 3 C25 C29 H57 CONECT C28 3 N26 C29 N33 CONECT C29 3 C27 C28 C31 CONECT C30 3 C31 C32 H58 CONECT C31 3 C29 C30 H59 CONECT C32 3 C1 C30 N33 CONECT N33 2 C28 C32 CONECT O34 1 C24 CONECT H36 1 C1 CONECT H37 1 C1 CONECT H38 1 C3 CONECT H39 1 C3 CONECT H40 1 N4 CONECT H41 1 C5 CONECT H42 1 C5 CONECT H43 1 C6 CONECT H44 1 C6 CONECT H45 1 C9 CONECT H46 1 C11 CONECT H47 1 C14 CONECT H48 1 C15 CONECT H49 1 N18 CONECT H50 1 C19 CONECT H51 1 C19 CONECT H52 1 C19 CONECT H53 1 C21 CONECT H54 1 C21 CONECT H55 1 N23 CONECT H56 1 C25 CONECT H35 1 N26 CONECT H57 1 C27 CONECT H58 1 C30 CONECT H59 1 C31 END HET NAZ 59 HETSYN NAZ NAPHTYRIDINE-AZAQUINOLONE HETNAM NAZ N~3~-{3-[(7-METHYL-1,8-NAPHTHYRIDIN-2-YL)AMINO]-3-OXOPR HETNAM 2 NAZ OPYL}-N~1~-[(7-OXO-7,8-DIHYDRO-1,8-NAPHTHYRIDIN-2-YL)ME HETNAM 3 NAZ THYL]-BETA-ALANINAMIDE FORMUL NAZ C24 H25 N7 O3 RESIDUE NB1 33 CONECT C1 4 C2 O5 S1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 S1 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT CM 4 C9 HMC1 HMC2 HMC3 CONECT N2 2 C2 C7 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT S1 2 C1 C7 CONECT C9 4 C8 CM H9C1 H9C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET NB1 33 HETNAM NB1 (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A- HETNAM 2 NB1 TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL FORMUL NB1 C10 H17 N1 O4 S1 RESIDUE NBA 40 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C5 O4L HC4 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 N7 HC61 HC62 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 HN51 CONECT C16 4 N15 H161 H162 H163 CONECT O4L 2 C4 HOL4 CONECT HO4 1 O4 CONECT HC4 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN7 1 N7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN51 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HOL4 1 O4L END HET NBA 40 HETNAM NBA 3-[(3-{[3-(METHYLAMINO)PROPYL]AMINO}PROPYL)AMINO]PROPAN HETNAM 2 NBA E-1,1-DIOL FORMUL NBA C10 H25 N3 O2 RESIDUE NBB 29 CONECT O1S 1 S CONECT S 4 O1S O2S N10 C4 CONECT O2S 1 S CONECT N10 3 S C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C4 3 S C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET NBB 29 HETNAM NBB N-BUTYL-BENZENESULFONAMIDE FORMUL NBB C10 H15 N1 O2 S1 RESIDUE NBC 97 CONECT P31 4 O33 O34 O23 O32 CONECT O33 2 P31 H28 CONECT O34 1 P31 CONECT O23 2 P31 C19 CONECT C19 4 O23 C18 H29 H30 CONECT C18 4 C19 O22 C17 H36 CONECT O22 2 C18 C15 CONECT C15 4 O22 N9 C16 H37 CONECT N9 3 C15 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H39 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H40 H41 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H38 CONECT C16 4 C15 O20 C17 H34 CONECT O20 2 C16 H35 CONECT C17 4 C18 C16 O21 H31 CONECT O21 2 C17 P39 CONECT P39 4 O21 O40 O41 O42 CONECT O40 1 P39 CONECT O41 2 P39 H33 CONECT O42 2 P39 H32 CONECT O32 2 P31 P35 CONECT P35 4 O32 O36 O37 O38 CONECT O36 1 P35 CONECT O37 2 P35 H27 CONECT O38 2 P35 C46 CONECT C46 4 O38 C45 H25 H26 CONECT C45 4 C46 C53 C57 C44 CONECT C53 4 C45 H22 H23 H24 CONECT C57 4 C45 H19 H20 H21 CONECT C44 4 C45 O52 C43 H18 CONECT O52 2 C44 H17 CONECT C43 3 C44 O51 N68 CONECT O51 1 C43 CONECT N68 3 C43 C62 H16 CONECT C62 4 N68 C61 H14 H15 CONECT C61 4 C62 C69 H12 H13 CONECT C69 3 C61 O72 N71 CONECT O72 1 C69 CONECT N71 3 C69 C74 H11 CONECT C74 4 N71 C73 H91 H10 CONECT C73 4 C74 S81 H71 H81 CONECT S81 2 C73 C1' CONECT C1' 3 S81 O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' C3' H51 H61 CONECT C3' 4 C2' C4' H31A H41A CONECT C4' 4 C3' N5' H11A H21A CONECT N5' 3 C4' O2' O3' CONECT O2' 1 N5' CONECT O3' 1 N5' CONECT H28 1 O33 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H36 1 C18 CONECT H37 1 C15 CONECT H39 1 C2 CONECT H40 1 N6 CONECT H41 1 N6 CONECT H38 1 C8 CONECT H34 1 C16 CONECT H35 1 O20 CONECT H31 1 C17 CONECT H33 1 O41 CONECT H32 1 O42 CONECT H27 1 O37 CONECT H25 1 C46 CONECT H26 1 C46 CONECT H22 1 C53 CONECT H23 1 C53 CONECT H24 1 C53 CONECT H19 1 C57 CONECT H20 1 C57 CONECT H21 1 C57 CONECT H18 1 C44 CONECT H17 1 O52 CONECT H16 1 N68 CONECT H14 1 C62 CONECT H15 1 C62 CONECT H12 1 C61 CONECT H13 1 C61 CONECT H11 1 N71 CONECT H91 1 C74 CONECT H10 1 C74 CONECT H71 1 C73 CONECT H81 1 C73 CONECT H51 1 C2' CONECT H61 1 C2' CONECT H31A 1 C3' CONECT H41A 1 C3' CONECT H11A 1 C4' CONECT H21A 1 C4' END HET NBC 97 HETNAM NBC S-4-NITROBUTYRYL-COA FORMUL NBC C25 H41 N8 O19 P3 S1 RESIDUE NBD 84 CONECT PA 4 O11 O12 O5B O3 CONECT O11 1 PA CONECT O12 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A CB1 H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O13 O14 O5D CONECT O13 1 PN CONECT O14 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT CB1 4 N6A CB2 HB11 HB12 CONECT CB2 3 CB1 CB3 CB7 CONECT CB3 3 CB2 CB4 HB3 CONECT CB7 3 CB2 CB6 HB7 CONECT CB4 3 CB3 CB5 HB4 CONECT CB6 3 CB7 CB5 HB6 CONECT CB5 3 CB4 CB6 HB5 CONECT HOA2 1 O12 CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB3 1 CB3 CONECT HB7 1 CB7 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HB5 1 CB5 END HET NBD 84 HETNAM NBD N6-BENZYL-NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL NBD C28 H33 N7 O14 P2 RESIDUE NBE 13 CONECT C1 3 N C2 C6 CONECT N 2 C1 O CONECT O 1 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET NBE 13 HETNAM NBE NITROSOBENZENE FORMUL NBE C6 H5 N1 O1 RESIDUE NBF 36 CONECT C25 4 C24 H251 H252 H253 CONECT C24 4 C25 O23 H241 H242 CONECT O23 2 C24 C15 CONECT C15 3 O23 C13 C21 CONECT C13 3 C15 C11 C14 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C7 H10 CONECT C7 4 N10 B H71 H72 CONECT B 3 C7 O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT C14 3 C13 C16 C17 CONECT C16 3 C14 C18 C19 CONECT C18 3 C16 C20 H18 CONECT C20 3 C18 C22 H20 CONECT C22 3 C20 C17 H22 CONECT C17 3 C14 C22 H17 CONECT C19 3 C16 C21 H19 CONECT C21 3 C15 C19 H21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H10 1 N10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 END HET NBF 36 HETNAM NBF [(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID FORMUL NBF C14 H16 B1 N1 O4 RESIDUE NBG 30 CONECT C1 4 C2 N1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N1 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N1 3 C1 C7 HN1 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NBG 30 HETNAM NBG 1-N-ACETYL-BETA-D-GLUCOSAMINE FORMUL NBG C8 H15 N1 O6 RESIDUE NBL 52 CONECT C1 4 C2 H11 H12A H13A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 N6 C17 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C5 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C21 C24 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 C25 CONECT C24 4 C20 N23 H241 H242 CONECT C25 2 N23 N26 CONECT N26 1 C25 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 END HET NBL 52 HETNAM NBL N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-Y HETNAM 2 NBL L]-L-LEUCINAMIDE FORMUL NBL C19 H26 N4 O3 RESIDUE NBN 15 CONECT C 1 N CONECT N 2 C C1 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET NBN 15 HETNAM NBN N-BUTYL ISOCYANIDE FORMUL NBN C5 H9 N1 RESIDUE NBP 76 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A BR8 N7A CONECT BR8 1 C8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HOP2 1 O2X CONECT HOP3 1 O3X END HET NBP 76 HETNAM NBP NICOTINAMIDE 8-BROMO-ADENINE DINUCLEOTIDE PHOSPHATE FORMUL NBP C21 H27 Br1 N7 O17 P3 RESIDUE NBQ 53 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CQ1 HB2 HB3 CONECT CQ1 3 CB CQ2 CQ6 CONECT CQ2 3 CQ1 OQ2 CQ3 CONECT OQ2 2 CQ2 HQ2 CONECT CQ3 3 CQ2 CQ4 HQ3 CONECT CQ4 3 CQ3 OQ4 CQ5 CONECT OQ4 2 CQ4 HQ4 CONECT CQ5 3 CQ4 CQ6 NQ5 CONECT CQ6 3 CQ1 CQ5 HQ6 CONECT NQ5 3 CQ5 CAD HQ5 CONECT CAD 3 NQ5 CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC OAA HAB CONECT OAA 1 CAB CONECT CAE 4 CAD OAF HAE1 HAE2 CONECT OAF 2 CAE CAG CONECT CAG 3 OAF CAP CAH CONECT CAP 3 CAG CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CAM CAI CONECT CAM 3 CAN CAL HAM CONECT CAI 3 CAN CAH CAJ CONECT CAH 3 CAG CAI HAH CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAM CAK HAL CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HQ2 1 OQ2 CONECT HQ3 1 CQ3 CONECT HQ4 1 OQ4 CONECT HQ6 1 CQ6 CONECT HQ5 1 NQ5 CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HO 1 OXT END HET NBQ 53 HETNAM NBQ 2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METHYL]-3-OXOPROP-1-ENY HETNAM 2 NBQ L}AMINO)TYROSINE FORMUL NBQ C23 H22 N2 O6 RESIDUE NBS 55 CONECT PB 4 O4P O5P O6P O3P CONECT O4P 2 PB HOP4 CONECT O5P 2 PB HOP5 CONECT O6P 1 PB CONECT PA 4 O1P O2P O3P O5' CONECT O1P 2 PA HOP1 CONECT O2P 1 PA CONECT O3P 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 CB1 H6 CONECT CB1 4 N6 CB2 HB11 HB12 CONECT CB2 3 CB1 CB3 CB7 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB7 HB6 CONECT CB7 3 CB2 CB6 HB7 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT HOP4 1 O4P CONECT HOP5 1 O5P CONECT HOP1 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6 1 N6 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB7 1 CB7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET NBS 55 HETNAM NBS N6-BENZYL ADENOSINE-5'-DIPHOSPHATE FORMUL NBS C17 H21 N5 O10 P2 RESIDUE NBT 16 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 NCG H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT O15 1 NCG CONECT O16 1 NCG CONECT NCG 3 C2 O15 O16 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 END HET NBT 16 HETNAM NBT (2S)-2-NITROBUTANE FORMUL NBT C4 H9 N1 O2 RESIDUE NBU 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET NBU 14 HETNAM NBU N-BUTANE FORMUL NBU C4 H10 RESIDUE NBV 36 CONECT O9 2 C12 H9 CONECT C12 4 O9 C11 H121 H122 CONECT C11 4 C12 C10 N1 H11 CONECT C10 4 C11 O1 C9 H10 CONECT O1 2 C10 H1 CONECT C9 4 C10 O8 C8 HA CONECT O8 2 C9 H8 CONECT C8 4 C9 O7 C7 HB CONECT O7 2 C8 H7 CONECT N1 3 C11 C7 C13 CONECT C7 4 C8 N1 H7C1 H7C2 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H9 1 O9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 O1 CONECT HA 1 C9 CONECT H8 1 O8 CONECT HB 1 C8 CONECT H7 1 O7 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET NBV 36 HETNAM NBV (2R,3R,4R,5S)-1-BUTYL-2-(HYDROXYMETHYL)PIPERIDINE-3,4,5 HETNAM 2 NBV -TRIOL FORMUL NBV C10 H21 N1 O4 RESIDUE NBZ 14 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET NBZ 14 HETNAM NBZ NITROBENZENE FORMUL NBZ C6 H5 N1 O2 RESIDUE NC 7 CONECT N 3 C1 HN HN1 CONECT C1 4 N H11 H12 H13 CONECT HN 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN1 1 N END HET NC 7 HETNAM NC METHYLAMINE GROUP FORMUL NC C1 H5 N1 RESIDUE NC1 63 CONECT S1 2 C2 C6 CONECT C2 4 S1 N3 C9 H9 CONECT N3 3 C2 C4 H8 CONECT C4 3 N3 C5 C19 CONECT C5 3 C4 C6 C22 CONECT C6 4 S1 C5 H6 H7 CONECT C7 3 O8 C9 OG CONECT O8 1 C7 CONECT C9 4 C2 C7 N10 H10 CONECT N10 3 C9 C11 H11 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H12 H13 CONECT C14 3 C13 S15 C18 CONECT S15 2 C14 C16 CONECT C16 3 S15 C17 H14 CONECT C17 3 C16 C18 H15 CONECT C18 3 C14 C17 H16 CONECT C19 3 C4 O20 O21 CONECT O20 1 C19 CONECT O21 1 C19 CONECT C22 3 C5 C23 H5 CONECT C23 3 C22 C24 H4 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 N30 CONECT C26 3 C25 C27 H1 CONECT C27 3 C26 C28 N33 CONECT C28 3 C27 C29 HC28 CONECT C29 3 C24 C28 H3 CONECT N30 3 C25 O31 O32 CONECT O31 1 N30 CONECT O32 1 N30 CONECT N33 3 C27 O34 O35 CONECT O34 1 N33 CONECT O35 1 N33 CONECT N 3 CA H H2 CONECT CA 4 N CB C H19 CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 C7 CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT H9 1 C2 CONECT H8 1 N3 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H10 1 C9 CONECT H11 1 N10 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H5 1 C22 CONECT H4 1 C23 CONECT H1 1 C26 CONECT HC28 1 C28 CONECT H3 1 C29 CONECT H 1 N CONECT H2 1 N CONECT H19 1 CA CONECT HB2 1 CB CONECT HB3 1 CB END HET NC1 63 HETNAM NC1 NITROCEFIN ACYL-SERINE FORMUL NC1 C24 H21 N5 O11 S2 2- RESIDUE NC2 65 CONECT S1 2 C2 C6 CONECT C2 4 S1 N3 C9 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 C19 CONECT C5 3 C4 C6 C22 CONECT C6 4 S1 C5 H6C1 H6C2 CONECT C7 3 O8 C9 OG CONECT O8 1 C7 CONECT C9 4 C2 C7 N10 H9 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 S15 C18 CONECT S15 2 C14 C16 CONECT C16 3 S15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 3 C4 O20 O21 CONECT O1 1 C CONECT O20 2 C19 H20 CONECT O21 1 C19 CONECT C22 3 C5 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 N30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 N33 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N30 3 C25 O31 O32 CONECT O31 1 N30 CONECT O32 1 N30 CONECT N33 3 C27 O34 O35 CONECT O34 1 N33 CONECT O35 1 N33 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 C7 CB CONECT O 2 C H CONECT C 3 O1 CA O CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 O20 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H 1 O END HET NC2 65 HETNAM NC2 NITROCEFIN ACYL-SERINE FORMUL NC2 C24 H23 N5 O11 S2 RESIDUE NC3 30 CONECT C1 4 N2 C10 C14 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O8 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 3 C5 O7 O9 CONECT O7 2 C6 HO7 CONECT O8 1 C3 CONECT O9 1 C6 CONECT C10 4 C1 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C1 C13 H141 H142 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO7 1 O7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET NC3 30 HETSYN NC3 4-(3-CYCLOHEXYLURIEDO)-ETHANOIC ACID HETNAM NC3 N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE FORMUL NC3 C9 H16 N2 O3 RESIDUE NC4 36 CONECT C1 4 N2 C12 C16 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 O9 O11 CONECT O9 2 C8 HO9 CONECT O10 1 C3 CONECT O11 1 C8 CONECT C12 4 C1 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C1 C15 H161 H162 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO9 1 O9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET NC4 36 HETSYN NC4 4-(3-CYCLOHEXYLURIEDO)-BUTYRIC ACID HETNAM NC4 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID FORMUL NC4 C11 H20 N2 O3 RESIDUE NC6 42 CONECT C1 4 N2 C14 C18 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C11 H91 H92 CONECT O10 1 C3 CONECT C11 3 C9 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT C14 4 C1 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C1 C17 H181 H182 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 END HET NC6 42 HETSYN NC6 4-(3-CYCLOHEXYLURIEDO)-HEXANOIC ACID HETNAM NC6 6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID FORMUL NC6 C13 H24 N2 O3 RESIDUE NC7 45 CONECT C1 4 N2 C15 C19 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C11 H91 H92 CONECT O10 1 C3 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 H13 CONECT O14 1 C12 CONECT C15 4 C1 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C1 C18 H191 H192 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET NC7 45 HETSYN NC7 4-(3-CYCLOHEXYLURIEDO)-HEPTANOIC ACID HETNAM NC7 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID FORMUL NC7 C14 H26 N2 O3 RESIDUE NCA 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C3 O7 N7 CONECT O7 1 C7 CONECT N7 3 C7 HN71 HN72 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET NCA 15 HETNAM NCA NICOTINAMIDE FORMUL NCA C6 H6 N2 O1 RESIDUE NCB 17 CONECT N 3 CA C3 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA HB3 HB2 HB1 CONECT O3 1 C3 CONECT C3 3 N O3 N2 CONECT N2 3 C3 H22 H21 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB3 1 CB CONECT HB2 1 CB CONECT HB1 1 CB CONECT H22 1 N2 CONECT H21 1 N2 END HET NCB 17 HETNAM NCB N-CARBAMOYL-ALANINE FORMUL NCB C4 H8 N2 O3 RESIDUE NCC 72 CONECT O3P 2 P H3P CONECT P 4 O3P O2P O1P O5' CONECT O2P 2 P C10 CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT C9 3 O1B O1A C10 CONECT O1B 2 C9 H1B CONECT O1A 1 C9 CONECT C10 4 O2P C9 O6 C20 CONECT O6 2 C10 C12 CONECT C12 4 O6 C13 C16 H12 CONECT C13 4 C12 O7 C14 H13 CONECT O7 2 C13 HO7 CONECT C14 4 C13 O8 C15 H14 CONECT O8 2 C14 HO8 CONECT C15 4 C14 O9 H151 H152 CONECT O9 2 C15 HO9 CONECT C16 4 C12 N5 C19 H16 CONECT N5 3 C16 C17 HN5 CONECT C17 3 N5 O10 C18 CONECT O10 1 C17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C16 O4 C20 H19 CONECT O4 2 C19 HO4 CONECT C20 4 C10 C19 H201 H202 CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1B 1 O1B CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT HO8 1 O8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO9 1 O9 CONECT H16 1 C16 CONECT HN5 1 N5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT HO4 1 O4 CONECT H201 1 C20 CONECT H202 1 C20 END HET NCC 72 HETNAM NCC CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID FORMUL NCC C20 H31 N4 O16 P1 RESIDUE NCD 20 CONECT C6 4 C61 N1 C5 H61 CONECT C61 3 C6 O61 O62 CONECT O61 2 C61 H611 CONECT O62 1 C61 CONECT N1 3 C6 C2 H11 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 H31 H32 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 O4 O5 CONECT O4 1 C4 CONECT O5 2 C4 HO51 CONECT H61 1 C6 CONECT H611 1 O61 CONECT H11 1 N1 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO51 1 O5 END HET NCD 20 HETNAM NCD N-CARBAMOYL-L-ASPARTATE FORMUL NCD C5 H8 N2 O5 RESIDUE NCF 35 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H8 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4A 1 O4A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET NCF 35 HETSYN NCF NITROCEFIN HETNAM NCF (2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6 HETNAM 2 NCF -DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID FORMUL NCF C13 H14 N2 O4 S2 RESIDUE NCG 120 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 H8 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 C10 CONECT C7 3 C3 C8 H6 CONECT C8 3 C7 C9 H5 CONECT C9 4 C4 C8 C13 O29 CONECT C10 4 C6 C11 SG H12 CONECT C11 4 C10 C12 O26 H11 CONECT C12 4 C1 C11 OXX H10 CONECT C13 4 C9 O14 C17 H13 CONECT O14 2 C13 C15 CONECT C15 3 O14 O16 O19 CONECT O16 2 C15 C17 CONECT C17 4 C13 O16 H14A H14B CONECT O19 1 C15 CONECT O26 2 C11 C27 CONECT C27 3 O26 O28 C68 CONECT O28 1 C27 CONECT O29 2 C9 H66 CONECT C68 3 C27 C71 C75 CONECT C69 3 C70 C74 O87 CONECT C70 3 C69 C71 H8B CONECT C71 3 C68 C70 C72 CONECT C72 3 C71 C73 C77 CONECT C73 3 C72 C74 C83 CONECT C74 3 C69 C73 H6B CONECT C75 3 C68 C76 O82 CONECT C76 3 C75 C77 H3B CONECT C77 3 C72 C76 H4B CONECT O82 2 C75 H92 CONECT C83 4 C73 HNM1 HNM2 HNM3 CONECT O87 2 C69 C88 CONECT C88 4 O87 H7M1 H7M2 H7M3 CONECT C94 4 C95 C98 NX0 H2' CONECT C95 4 C94 O96 OXX H1' CONECT O96 2 C95 C97 CONECT C97 4 O96 C99 CXU H5' CONECT C98 4 C94 C99 OXA H3' CONECT C99 4 C97 C98 OXS H4' CONECT OXS 2 C99 H104 CONECT CXU 4 C97 HFM1 HFM2 HFM3 CONECT OXX 2 C12 C95 CONECT NX0 3 C94 CX2 H108 CONECT CX2 4 NX0 H2M1 H2M2 H2M3 CONECT OXA 2 C98 H120 CONECT N 3 CA C20 H9 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 C10 CB CONECT C 3 CA O5 N1 CONECT O5 1 C CONECT N1 3 C C21 H3 CONECT C21 4 N1 C22 H1 H7 CONECT C22 3 C21 O2 O3 CONECT O2 1 C22 CONECT O3 2 C22 H4 CONECT C20 3 N O34 C18 CONECT O34 1 C20 CONECT C18 4 C20 C14 H14 H15 CONECT C14 4 C18 C16 H16 H17 CONECT C16 4 C14 C19 N2 H18 CONECT C19 3 C16 O1 O4 CONECT O1 1 C19 CONECT O4 2 C19 H21 CONECT N2 3 C16 H19 H20 CONECT H8 1 C2 CONECT H2 1 C5 CONECT H6 1 C7 CONECT H5 1 C8 CONECT H12 1 C10 CONECT H11 1 C11 CONECT H10 1 C12 CONECT H13 1 C13 CONECT H14A 1 C17 CONECT H14B 1 C17 CONECT H66 1 O29 CONECT H8B 1 C70 CONECT H6B 1 C74 CONECT H3B 1 C76 CONECT H4B 1 C77 CONECT H92 1 O82 CONECT HNM1 1 C83 CONECT HNM2 1 C83 CONECT HNM3 1 C83 CONECT H7M1 1 C88 CONECT H7M2 1 C88 CONECT H7M3 1 C88 CONECT H2' 1 C94 CONECT H1' 1 C95 CONECT H5' 1 C97 CONECT H3' 1 C98 CONECT H4' 1 C99 CONECT H104 1 OXS CONECT HFM1 1 CXU CONECT HFM2 1 CXU CONECT HFM3 1 CXU CONECT H108 1 NX0 CONECT H2M1 1 CX2 CONECT H2M2 1 CX2 CONECT H2M3 1 CX2 CONECT H120 1 OXA CONECT H9 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H3 1 N1 CONECT H1 1 C21 CONECT H7 1 C21 CONECT H4 1 O3 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H21 1 O4 CONECT H19 1 N2 CONECT H20 1 N2 END HET NCG 120 HETSYN NCG NCSI-GLU, NEOCARZINOSTATIN-GLUTATHIONE CHROMOPHORE HETNAM NCG [(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)- HETNAM 2 NCG 10-(2-METHYLAMINO-5-METHYL-2,6-DIDEOXYGALACTOPYRANOSYL- HETNAM 3 NCG OXY)-(R)-11-(2-HYDROXY-5-METHYL-7-METHOXY-1-NAPHTHOYL-O HETNAM 4 NCG XY)-(R)-12-S-GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE FORMUL NCG C45 H52 N4 O18 S1 RESIDUE NCH 38 CONECT O4 1 P1 CONECT P1 4 O4 O1 O3 O2 CONECT O1 2 P1 HO1 CONECT O3 2 P1 C4A CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H11 H12 CONECT C2 4 C1 N1 H21 H22 CONECT N1 4 C2 C3 C5 C4 CONECT C3 4 N1 H31 H32 H33 CONECT C5 4 N1 H51 H52 H53 CONECT C4 4 N1 H41 H42 H43 CONECT C1A 3 N1A C2A C6A CONECT N1A 3 C1A O1N O2N CONECT O1N 1 N1A CONECT O2N 1 N1A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 O3 C3A C5A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A END HET NCH 38 HETNAM NCH P-NITROPHENYL-PHOSPHOCHOLINE FORMUL NCH C11 H18 N2 O6 P1 1+ RESIDUE NCM 18 CONECT C1 4 C2 C6 C7 H1 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 H71 H72 CONECT O2 1 C2 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET NCM 18 HETNAM NCM NORCAMPHOR FORMUL NCM C7 H10 O1 RESIDUE NCN 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C7 CONECT C2 3 N1 C3 H2 CONECT C7 3 C3 O7 O8 CONECT O7 2 C7 HO7 CONECT O8 1 C7 CONECT HOP1 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HO7 1 O7 END HET NCN 36 HETSYN NCN NAMN HETNAM NCN NICOTINATE MONONUCLEOTIDE FORMUL NCN C11 H14 N1 O9 P1 RESIDUE NCO 25 CONECT N1 4 CO HN11 HN12 HN13 CONECT N2 4 CO HN21 HN22 HN23 CONECT N3 4 CO HN31 HN32 HN33 CONECT N4 4 CO HN41 HN42 HN43 CONECT N5 4 CO HN51 HN52 HN53 CONECT N6 4 CO HN61 HN62 HN63 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN53 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 END HET NCO 25 HETNAM NCO COBALT HEXAMMINE ION FORMUL NCO Co1 H18 N6 3+ RESIDUE NCP 9 CONECT PT 4 CL1 CL2 N1 N2 CONECT CL1 1 PT CONECT CL2 1 PT CONECT N1 3 PT HN11 HN12 CONECT N2 3 PT HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET NCP 9 HETNAM NCP CIS-DIAMINODICHLOROPLATINUM FORMUL NCP Cl2 H4 N2 Pt1 RESIDUE NCR 18 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 H71 H72 H73 CONECT N3 3 C3 O1N O2N CONECT O1N 1 N3 CONECT O2N 1 N3 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO4 1 O4 END HET NCR 18 HETNAM NCR 2-NITRO-P-CRESOL FORMUL NCR C7 H7 N1 O3 RESIDUE NCS 84 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C10 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C4 C8 O9 C13 CONECT O9 2 C9 HO9 CONECT C10 4 C6 C11 C20 H10 CONECT C11 4 C10 C12 O18 H11 CONECT C12 4 C1 C11 O1' H12 CONECT C13 4 C9 O14 C17 H13 CONECT O14 2 C13 C15 CONECT C15 3 O14 O15 O16 CONECT O15 1 C15 CONECT O16 2 C15 C17 CONECT C17 4 C13 O16 H171 H172 CONECT O18 2 C11 C19 CONECT C19 3 O18 O19 C20 CONECT O19 1 C19 CONECT C20 4 C10 C19 C21 C25 CONECT C21 3 C20 O21 C22 CONECT O21 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C20 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 O27 C28 CONECT O27 2 C27 C31 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 C30 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 O27 H311 H312 H313 CONECT O1' 2 C12 C1' CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 4 C2' C2M HN21 HN22 CONECT C2M 4 N2' HM21 HM22 HM23 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' C5M O5' H5' CONECT C5M 4 C5' HM51 HM52 HM53 CONECT O5' 2 C1' C5' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HM21 1 C2M CONECT HM22 1 C2M CONECT HM23 1 C2M CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M END HET NCS 84 HETNAM NCS SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1' HETNAM 2 NCS -[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSY HETNAM 3 NCS L-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDR HETNAM 4 NCS O-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]] FORMUL NCS C35 H36 N1 O12 1+ RESIDUE NCT 26 CONECT N1 2 C1 C5 CONECT C1 3 N1 C2 HC1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 N1 C4 HC5 CONECT N2 3 C6 C9 C10 CONECT C6 4 C2 N2 C7 HC6 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 N2 C8 HC91 HC92 CONECT C10 4 N2 H101 H102 H103 CONECT HC1 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET NCT 26 HETSYN NCT (S)-(-)-NICOTINE, 3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRI HETSYN 2 NCT DINE HETNAM NCT (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE FORMUL NCT C10 H14 N2 RESIDUE NCX 43 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H8 CONECT C7 3 C8 CO7 C5 CONECT CO7 3 C7 O7 NH7 CONECT O7 1 CO7 CONECT NH7 3 CO7 HH71 HH72 CONECT C5 3 C7 C4 C6 CONECT C4 3 N9 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N1 C6 CONECT N1 3 C1 O11 O12 CONECT O11 1 N1 CONECT O12 1 N1 CONECT C6 3 C5 C1 H6 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HH71 1 NH7 CONECT HH72 1 NH7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' END HET NCX 43 HETNAM NCX 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 NCX -5-NITRO-1H-INDOLE-3-CARBOXAMIDE FORMUL NCX C14 H16 N3 O9 P1 RESIDUE NCY 17 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT CN 4 N HCN1 HCN2 HCN3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HXT 1 OXT END HET NCY 17 HETNAM NCY N-METHYLCYSTEINE FORMUL NCY C4 H9 N1 O2 S1 RESIDUE NCZ 42 CONECT C1 3 C6 C2 H1 CONECT C6 3 C1 C5 C10 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O2 CONECT C10 3 C6 C9 C11 CONECT C11 3 C10 O3 O4 CONECT O3 1 C11 CONECT O4 2 C11 C12 CONECT C12 4 O4 C13 C16 H12 CONECT C13 4 C12 C14 O5 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C12 C15 O6 H16 CONECT O6 2 C16 H6 CONECT O5 2 C13 H5 CONECT O2 2 C9 H2 CONECT C4 3 C5 C3 C18 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 O1 CONECT O1 2 C2 C17 CONECT C17 4 O1 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H6 1 O6 CONECT H5 1 O5 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET NCZ 42 HETNAM NCZ 2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC A HETNAM 2 NCZ CID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER FORMUL NCZ C18 H18 O6 RESIDUE ND4 5 CONECT N 4 D1 D2 D3 D4 CONECT D1 1 N CONECT D2 1 N CONECT D3 1 N CONECT D4 1 N END HET ND4 5 HETNAM ND4 AMMONIUM CATION WITH D FORMUL ND4 N1 1+ RESIDUE NDA 72 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 4 C3N N7N HC71 HC72 CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT HC71 1 C7N CONECT HC72 1 C7N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NDA 72 HETNAM NDA 3-AMINOMETHYL-PYRIDINIUM-ADENINE-DINUCLEOTIDE FORMUL NDA C21 H29 N7 O13 P2 RESIDUE NDC 86 CONECT PA 4 O1A O2A O5' OPP CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT OPP 2 PA PN CONECT PN 4 OPP O1N O2N O5B CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5B 2 PN C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HOA3 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HOB2 CONECT C1B 4 O4B C2B N1N H1B CONECT N1N 3 C1B C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C4N 3 C3N C5N CC6 CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT CC1 3 OC1 CC2 CC6 CONECT OC1 1 CC1 CONECT CC2 4 CC1 CC3 HC21 HC22 CONECT CC3 4 CC2 CC4 HC31 HC32 CONECT CC4 4 CC3 CC5 HC41 HC42 CONECT CC5 4 CC4 CC6 HC51 HC52 CONECT CC6 4 C4N CC1 CC5 HC6 CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HOA3 1 O3B CONECT H2B 1 C2B CONECT HOB2 1 O2B CONECT H1B 1 C1B CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HC21 1 CC2 CONECT HC22 1 CC2 CONECT HC31 1 CC3 CONECT HC32 1 CC3 CONECT HC41 1 CC4 CONECT HC42 1 CC4 CONECT HC51 1 CC5 CONECT HC52 1 CC5 CONECT HC6 1 CC6 END HET NDC 86 HETNAM NDC NICOTINAMIDE ADENINE DINUCLEOTIDE CYCLOHEXANONE FORMUL NDC C27 H35 N7 O15 P2 RESIDUE NDD 24 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 C2' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C6' CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT C2' 3 C2 O1' O2' CONECT O1' 1 C2' CONECT O2' 2 C2' HO2 CONECT C6' 3 C6 O3' O4' CONECT O3' 1 C6' CONECT O4' 2 C6' HO4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2' CONECT HO4 1 O4' END HET NDD 24 HETNAM NDD 2,6-DICARBOXYNAPHTHALENE FORMUL NDD C12 H8 O4 RESIDUE NDE 86 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N H71N H72N CONECT C3N 3 C7N C4N C2N CONECT C4N 3 C3N C5N C3 CONECT C5N 3 C4N C6N H5N CONECT C6N 3 C5N N1N H6N CONECT C2N 3 C3N N1N H2N CONECT N1N 3 C6N C2N C1D CONECT C1D 4 N1N C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2N CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3N CONECT O4D 2 C1D C4D CONECT C4D 4 C3D O4D C5D H4D CONECT C5D 4 C4D O5D H51N H52N CONECT O5D 2 C5D PN CONECT PN 4 O5D O1N O2N O3 CONECT O1N 1 PN CONECT O2N 1 PN CONECT PA 4 O1A O3 O2A O5B CONECT O1A 1 PA CONECT O3 2 PN PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 C3B HO3A CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT P 4 O1P O2P O3P O1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O1 2 P C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C4N C2 O31 H31 CONECT O31 2 C3 H311 CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H2N 1 C2N CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H4D 1 C4D CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H311 1 O31 END HET NDE 86 HETSYN NDE NAD WITH (1-HYDROXYL-2-OXO-3-PHOSPHONOOXY-PROPANE) HETNAM NDE ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) P'-5'-ESTER WITH HETNAM 2 NDE 3-(AMINOCARBONYL)-4-(1-HYDROXYL-2-OXO-3-PHOSPHONOOXY-P HETNAM 3 NDE ROPYL)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM INNER SALT FORMUL NDE C24 H32 N7 O20 P3 RESIDUE NDF 28 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA C2 H CONECT C2 3 N O2' C1 CONECT O2' 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT HO1 1 O1 END HET NDF 28 HETNAM NDF N-(CARBOXYCARBONYL)-D-PHENYLALANINE FORMUL NDF C11 H11 N1 O5 RESIDUE NDG 30 CONECT C1 4 C2 O O1L H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT O 2 C1 C5 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT N2 3 C2 C7 HA CONECT O1L 2 C1 H1L CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H6 1 O6 CONECT HA 1 N2 CONECT H1L 1 O1L END HET NDG 30 HETNAM NDG 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE FORMUL NDG C8 H15 N1 O6 RESIDUE NDH 22 CONECT OH2 2 C1 HH2 CONECT C1 4 OH2 C2 C8A H1 CONECT C2 4 C1 OH1 C3 H2 CONECT OH1 2 C2 HH1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 C1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 H7 CONECT HH2 1 OH2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HH1 1 OH1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET NDH 22 HETSYN NDH (1R,2S)-1,2-DIHYDRONAPHTHALENE-1,2-DIOL HETNAM NDH (1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE FORMUL NDH C10 H10 O2 RESIDUE NDL 101 CONECT OXT 2 C46 HOXT CONECT O2 1 C1 CONECT C1 3 O2 C7 N9 CONECT C7 3 C1 C6 C8 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C8 H3 CONECT C8 3 C7 C3 H8 CONECT N9 3 C1 C10 HN9 CONECT C10 4 N9 C12 C15 H10 CONECT C12 4 C10 C11 H121 H122 CONECT C11 4 C12 C14 H111 H112 CONECT C14 4 C11 C13 H141 H142 CONECT C13 4 C14 H131 H132 H133 CONECT C15 3 C10 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 C24 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 H231 H232 CONECT C24 3 C18 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C35 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 HN31 CONECT C32 3 N31 N33 N34 CONECT N33 3 C32 H331 H332 CONECT N34 2 C32 HN34 CONECT C35 3 C27 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 HN37 CONECT C38 4 N37 C46 C39 H38 CONECT C46 3 OXT C38 O47 CONECT O47 1 C46 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 N42 H411 H412 CONECT N42 3 C41 C43 HN42 CONECT C43 3 N42 N44 N45 CONECT N44 2 C43 HN44 CONECT N45 3 C43 H451 H452 CONECT HOXT 1 OXT CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN31 1 N31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT HN34 1 N34 CONECT HN37 1 N37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HN42 1 N42 CONECT HN44 1 N44 CONECT H451 1 N45 CONECT H452 1 N45 END HET NDL 101 HETNAM NDL N-BENZOYL-L-NORLEUCYL-L-LYSYL-L-ARGINYL-L-ARGININE FORMUL NDL C31 H53 N11 O6 RESIDUE NDM 27 CONECT CN9 4 N9 HN91 HN92 HN93 CONECT N9 3 CN9 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 HN1 CONECT C2 4 N3 N2 N1 H22 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN11 CONECT C6 4 N1 O6 C5 H66 CONECT O6 2 C6 HO1 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 CN7 C8 CONECT CN7 4 N7 HN71 HN72 HN73 CONECT C8 3 N9 N7 HC81 CONECT HN91 1 CN9 CONECT HN92 1 CN9 CONECT HN93 1 CN9 CONECT H22 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 CONECT H66 1 C6 CONECT HN71 1 CN7 CONECT HN72 1 CN7 CONECT HN73 1 CN7 CONECT HC81 1 C8 CONECT HN1 1 N3 CONECT HO1 1 O6 END HET NDM 27 HETNAM NDM 7,9-DIMETHYLGUANINE FORMUL NDM C7 H14 N5 O1 1+ RESIDUE NDN 35 CONECT P 4 OP1 OP2 OP3 OR5 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OR5 2 P CR5 CONECT CR5 4 OR5 CR4 HR5 HR5A CONECT CR4 4 CR5 CR3 OR1 HR4 CONECT CR3 4 CR4 OR3 CR2 HR3 CONECT OR3 2 CR3 HOR3 CONECT CR2 4 CR3 CR1 HR2 HR2A CONECT CR1 4 CR2 OR1 N1 HR1 CONECT OR1 2 CR4 CR1 CONECT N1 3 CR1 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 N5 CONECT C6 3 N1 C5 H6 CONECT N5 3 C5 O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT HR5 1 CR5 CONECT HR5A 1 CR5 CONECT HR4 1 CR4 CONECT HR3 1 CR3 CONECT HOR3 1 OR3 CONECT HR2 1 CR2 CONECT HR2A 1 CR2 CONECT HR1 1 CR1 CONECT HN3 1 N3 CONECT H6 1 C6 END HET NDN 35 HETSYN NDN [(2R,3S,5R)-3-HYDROXY-5-(5-NITRO-2,4-DIOXO-PYRIMIDIN-1- HETSYN 2 NDN YL)OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE HETNAM NDN 2'-DEOXY-5-NITROURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL NDN C9 H12 N3 O10 P1 RESIDUE NDO 75 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 2 C6A HO6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT HO6A 1 O6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HOP2 1 O2X CONECT HOP3 1 O3X END HET NDO 75 HETNAM NDO NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-ADENINE)-DINUCLEOTIDE HETNAM 2 NDO PHOSPHATE FORMUL NDO C21 H27 N6 O18 P3 RESIDUE NDP 78 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN H21N CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 4 C3N C5N H41N H42N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H21N 1 O2N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H41N 1 C4N CONECT H42N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HOP2 1 O2X CONECT HOP3 1 O3X END HET NDP 78 HETNAM NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHA HETNAM 2 NDP TE FORMUL NDP C21 H30 N7 O17 P3 RESIDUE NDR 44 CONECT O22 1 C21 CONECT C21 3 O22 C20 C19 CONECT C20 4 C21 C18 H201 H202 CONECT C19 3 C21 C17 H19 CONECT C17 3 C19 C15 C14 CONECT C15 4 C17 C9 H151 H152 CONECT C14 3 C17 C18 C8 CONECT C18 4 C20 C14 H181 H182 CONECT C8 3 C14 C3 C13 CONECT C3 3 C8 C9 C1 CONECT C9 4 C15 C3 H91 H92 CONECT C13 4 C8 C6 H131 H132 CONECT C6 4 C13 C2 H61 H62 CONECT C2 4 C6 C1 C7 C5 CONECT C1 3 C3 C2 C4 CONECT C7 4 C2 H71 H72 H73 CONECT C5 4 C2 O12 C10 C11 CONECT O12 2 C5 H12 CONECT C10 4 C5 C4 H101 H102 CONECT C4 4 C1 C10 H41 H42 CONECT C11 2 C5 C16 CONECT C16 2 C11 H16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H12 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H16 1 C16 END HET NDR 44 HETNAM NDR NORETHINDRONE FORMUL NDR C20 H22 O2 RESIDUE NDS 29 CONECT O3 1 S1 CONECT S1 4 O3 O1 O2 C4 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C4 4 S1 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 N1 H21 H22 CONECT N1 4 C2 C1 C7 C5 CONECT C1 4 N1 H11 H12 H13 CONECT C7 4 N1 H71 H72 H73 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET NDS 29 HETNAM NDS ETHYL DIMETHYL AMMONIO PROPANE SULFONATE FORMUL NDS C7 H17 N1 O3 S1 RESIDUE NDT 34 CONECT C1 3 C4 C8 C2 CONECT C4 3 C1 C5 B1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C1 C7 H8 CONECT C2 3 C1 N1 H2 CONECT N1 2 C2 N2 CONECT N2 3 N1 B1 S1 CONECT B1 3 C4 N2 O1 CONECT O1 2 B1 HO1 CONECT S1 4 N2 O2 O3 C15 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C15 3 S1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C18 H211 H212 H213 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET NDT 34 HETNAM NDT 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1 HETNAM 2 NDT -OL FORMUL NDT C14 H13 B1 N2 O3 S1 RESIDUE NDU 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H51' H52' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H21' H22' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C4' C1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 N1 C5 H611 H612 CONECT N5 3 C5 O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT H51' 1 C5' CONECT H52' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H21' 1 C2' CONECT H22' 1 C2' CONECT H1' 1 C1' CONECT H611 1 C6 CONECT H612 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 END HET NDU 37 HETNAM NDU 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE FORMUL NDU C9 H14 N3 O10 P1 RESIDUE NE1 23 CONECT CL18 1 C10 CONECT C10 3 CL18 C9 C11 CONECT C9 3 C10 CL17 C8 CONECT CL17 1 C9 CONECT C8 3 C9 CL16 C7 CONECT CL16 1 C8 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C4 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL14 C1 CONECT CL14 1 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL13 C1 CONECT CL13 1 C6 CONECT C1 3 C2 C6 O15 CONECT O15 2 C1 HO15 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO15 1 O15 END HET NE1 23 HETNAM NE1 2',3,3',4',5-PENTACHLOROBIPHENYL-4-OL FORMUL NE1 C12 H5 Cl5 O1 RESIDUE NE2 23 CONECT CL17 1 C9 CONECT C9 3 CL17 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C10 3 C9 CL16 C11 CONECT CL16 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL14 C6 CONECT CL14 1 C5 CONECT C6 3 C5 O15 C1 CONECT O15 2 C6 HO15 CONECT C1 3 C2 C6 CL13 CONECT CL13 1 C1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO15 1 O15 END HET NE2 23 HETNAM NE2 3,3',4',5-TETRACHLOROBIPHENYL-4-OL FORMUL NE2 C12 H6 Cl4 O1 RESIDUE NE8 38 CONECT C15 4 C14 C16 H151 H152 CONECT C14 4 C15 C5 H141 H142 CONECT C5 3 C14 C4 C6 CONECT C4 3 C5 N10 C3 CONECT N10 2 C4 C9 CONECT C9 3 N10 N23 N8 CONECT N23 3 C9 H231 H232 CONECT N8 3 C9 C7 HN8 CONECT C7 3 N8 O22 C3 CONECT O22 1 C7 CONECT C3 3 C4 C7 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N11 C6 CONECT N11 3 C1 C12 H11 CONECT C12 3 N11 N13 H12 CONECT N13 2 C12 C6 CONECT C6 3 C5 C1 N13 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H231 1 N23 CONECT H232 1 N23 CONECT HN8 1 N8 CONECT H2 1 C2 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET NE8 38 HETNAM NE8 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G] HETNAM 2 NE8 QUINAZOLIN-8-ONE FORMUL NE8 C17 H15 N5 O1 RESIDUE NEA 40 CONECT N 3 CB HN1 HN2 CONECT CB 4 N CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5' CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET NEA 40 HETNAM NEA 5'-DEOXY-5'-[2-(AMINO)ETHYLTHIO]ADENOSINE FORMUL NEA C12 H18 N6 O3 S1 RESIDUE NEB 26 CONECT C1 4 N1 C2 C6 H1 CONECT N1 4 C1 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H13 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 END HET NEB 26 HETNAM NEB 2-DEOXY-D-STREPTAMINE FORMUL NEB C6 H15 N2 O3 1+ RESIDUE NEC 38 CONECT C5' 3 O5' N5' C4' CONECT O5' 1 C5' CONECT N5' 3 C5' C51 HN5 CONECT C51 4 N5' C52 H511 H512 CONECT C52 4 C51 H521 H522 H523 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN5 1 N5' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET NEC 38 HETNAM NEC N-ETHYL-5'-CARBOXAMIDO ADENOSINE FORMUL NEC C12 H16 N6 O4 RESIDUE NED 28 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 4 C2 H21 H22 H23 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 N6 H61 H62 CONECT N6 4 C6 HN61 HN62 H63 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H23 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H63 1 N6 END HET NED 28 HETNAM NED 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE FORMUL NED C6 H16 N2 O4 2+ RESIDUE NEH 10 CONECT N 3 CA H HN1 CONECT CA 4 N CB HA2 HA3 CONECT CB 4 CA HB1 HB2 HB3 CONECT H 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN1 1 N END HET NEH 10 HETNAM NEH ETHANAMINE FORMUL NEH C2 H7 N1 RESIDUE NEI 38 CONECT C52 4 C51 H521 H522 H523 CONECT C51 4 C52 N5' H511 H512 CONECT N5' 3 C51 C5' HN5' CONECT C5' 3 N5' O5' C4' CONECT O5' 1 C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 I2 N1 CONECT I2 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN5' 1 N5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET NEI 38 HETNAM NEI (2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL- HETNAM 2 NEI 3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE FORMUL NEI C12 H15 I1 N6 O4 RESIDUE NEM 23 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 CM CONECT CM 4 NE2 HM1 HM2 HM3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET NEM 23 HETNAM NEM NE2-METHYLATED HISTIDINE FORMUL NEM C7 H11 N3 O2 RESIDUE NEN 18 CONECT O1 1 C2 CONECT N1 3 C2 C3 C5 CONECT C1 4 C2 C4 H11 H12 CONECT O2 1 C3 CONECT C2 3 O1 N1 C1 CONECT C3 3 N1 O2 C4 CONECT C4 4 C1 C3 H41 H42 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET NEN 18 HETNAM NEN 1-ETHYL-PYRROLIDINE-2,5-DIONE FORMUL NEN C6 H9 N1 O2 RESIDUE NEO 29 CONECT N2 3 C1 C3 HN2 CONECT C1 3 N2 C10 O11 CONECT C10 3 C1 N9 C5 CONECT N9 2 C10 C8 CONECT C8 3 N9 C7 C16 CONECT C7 3 C8 N6 H7 CONECT N6 2 C7 C5 CONECT C5 3 C10 N6 N4 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N13 CONECT N13 3 C3 H131 H132 CONECT C16 4 C8 O21 C26 H16 CONECT O21 2 C16 H21 CONECT C26 4 C16 O22 C28 H26 CONECT O22 2 C26 H22 CONECT C28 4 C26 O24 H281 H282 CONECT O24 2 C28 H24 CONECT O11 1 C1 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H26 1 C26 CONECT H22 1 O22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 O24 END HET NEO 29 HETNAM NEO NEOPTERIN FORMUL NEO C9 H11 N5 O4 RESIDUE NEP 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 P CONECT P 4 NE2 O1P O2P O3P CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O3P 1 P CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOP1 1 O1P CONECT HOP2 1 O2P CONECT HXT 1 OXT END HET NEP 25 HETNAM NEP N1-PHOSPHONOHISTIDINE FORMUL NEP C6 H10 N3 O5 P1 RESIDUE NEQ 16 CONECT N1 3 C1 C4 C5 CONECT O1 1 C1 CONECT O2 1 C4 CONECT C1 3 N1 O1 C2 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 N1 O2 C3 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET NEQ 16 HETNAM NEQ N-ETHYLMALEIMIDE FORMUL NEQ C6 H7 N1 O2 RESIDUE NER 72 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT O2 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET NER 72 HETSYN NER CIS-15-TETRACOSENOIC ACID HETNAM NER (15E)-TETRACOS-15-ENOIC ACID FORMUL NER C24 H46 O2 RESIDUE NES 29 CONECT N4 3 C7 C3 HN4 CONECT C7 4 N4 C8 HC71 HC72 CONECT C8 4 C7 S HC81 HC82 CONECT S 4 C8 O1S O2S O3S CONECT O1S 2 S HXT CONECT O2S 1 S CONECT O3S 1 S CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 HC21 HC22 CONECT C3 4 N4 C2 C4 C6 CONECT C4 4 C3 O5 HC41 HC42 CONECT O5 2 C4 HO5 CONECT C6 4 C3 O7 HC61 HC62 CONECT O7 2 C6 HO7 CONECT HN4 1 N4 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HXT 1 O1S CONECT HO1 1 O1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HO5 1 O5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO7 1 O7 END HET NES 29 HETNAM NES 2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULF HETNAM 2 NES ONIC ACID FORMUL NES C6 H15 N1 O6 S1 RESIDUE NET 29 CONECT N1 4 C1 C3 C5 C7 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 N1 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET NET 29 HETNAM NET TETRAETHYLAMMONIUM ION FORMUL NET C8 H20 N1 1+ RESIDUE NEU 29 CONECT N2 3 C1 C3 HN2 CONECT C1 3 N2 C10 O11 CONECT C10 3 C1 N9 C5 CONECT N9 2 C10 C8 CONECT C8 3 N9 C7 C16 CONECT C7 3 C8 N6 H7 CONECT N6 2 C7 C5 CONECT C5 3 C10 N6 N4 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N13 CONECT N13 3 C3 H131 H132 CONECT C16 4 C8 O21 C26 H16 CONECT O21 2 C16 H21 CONECT C26 4 C16 O22 C28 H26 CONECT O22 2 C26 H22 CONECT C28 4 C26 O24 H281 H282 CONECT O24 2 C28 H24 CONECT O11 1 C1 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H26 1 C26 CONECT H22 1 O22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 O24 END HET NEU 29 HETSYN NEU 2-AMINO-6-((1S,2R)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H HETSYN 2 NEU )-ONE HETNAM NEU L-NEOPTERIN FORMUL NEU C9 H11 N5 O4 RESIDUE NEV 34 CONECT N1 2 C2 C11 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A C12 CONECT C4A 3 C4 N5 C11 CONECT N5 3 C4A C6 HN5 CONECT C6 3 N5 C6A O13 CONECT C6A 3 C6 C7 C10 CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C10 CONECT C10 3 C6A N10 N11 CONECT N11 3 C10 C11 C14 CONECT C11 3 N1 C4A N11 CONECT C12 4 C4 H121 H122 H123 CONECT O13 1 C6 CONECT C14 4 N11 C15 C16 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C14 C15 H161 H162 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET NEV 34 HETNAM NEV NEVIRAPINE FORMUL NEV C15 H14 N4 O1 RESIDUE NEW 24 CONECT O2 2 C9 HO2 CONECT C9 3 O2 C8 C10 CONECT C8 3 C9 CL2 C7 CONECT CL2 1 C8 CONECT C10 3 C9 CL4 C11 CONECT CL4 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 C3 CONECT C7 3 C8 C12 H7 CONECT C3 3 C12 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 C5 O1 C1 CONECT O1 2 C6 HO1 CONECT C1 3 C2 C6 CL1 CONECT CL1 1 C1 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO1 1 O1 END HET NEW 24 HETNAM NEW 3,3',5,5'-TETRACHLOROBIPHENYL-4,4'-DIOL FORMUL NEW C12 H6 Cl4 O2 RESIDUE NEX 100 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C18 O4 CONECT C6 3 C1 C5 C7 CONECT C7 2 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HO3 CONECT O4 2 C5 HO4 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C38 O24 CONECT C26 4 C21 C25 C27 O24 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C39 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C40 CONECT C34 3 C33 C35 H34 CONECT C35 3 C15 C34 H35 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O23 2 C23 H1 CONECT O24 2 C25 C26 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H1 1 O23 END HET NEX 100 HETSYN NEX (3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO- 5,6,5 HETSYN 2 NEX ',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,5,3'-TRIOL, 9'-CIS HETSYN 3 NEX -NEOXANTHIN HETNAM NEX (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R) HETNAM 2 NEX -4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL HETNAM 3 NEX ]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-N HETNAM 4 NEX ONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL FORMUL NEX C40 H56 O4 RESIDUE NEZ 41 CONECT C14 4 C5 C15 H141 H142 CONECT C5 3 C14 C4 C6 CONECT C4 3 C5 N10 C3 CONECT N10 2 C4 C9 CONECT C9 3 N10 N23 N8 CONECT N23 3 C9 H231 H232 CONECT N8 3 C9 C7 HN8 CONECT C7 3 N8 O22 C3 CONECT O22 1 C7 CONECT C3 3 C4 C7 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N11 C6 CONECT N11 3 C1 C12 H11 CONECT C12 3 N11 N13 H12 CONECT N13 2 C12 C6 CONECT C6 3 C5 C1 N13 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C24 C20 CONECT C24 4 C19 H241 H242 H243 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H231 1 N23 CONECT H232 1 N23 CONECT HN8 1 N8 CONECT H2 1 C2 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H20 1 C20 CONECT H21 1 C21 END HET NEZ 41 HETNAM NEZ 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMID HETNAM 2 NEZ AZO[4,5-G]QUINAZOLIN-8-ONE FORMUL NEZ C18 H17 N5 O1 RESIDUE NF 69 CONECT O11 1 C11 CONECT C11 3 O11 N21 CXT CONECT N21 3 C11 C12 C31 CONECT C12 4 N21 C22 H112 H122 CONECT C31 3 N21 O31 CX3 CONECT O31 1 C31 CONECT CX3 3 C31 CXD C41 CONECT CXD 3 CX3 CXT CXN CONECT CXT 3 C11 CXD C91 CONECT C91 3 CXT C81 H91 CONECT C81 3 C91 C71 H81 CONECT C71 3 C81 CXN H71 CONECT CXN 3 CXD C71 C61 CONECT C61 3 CXN C51 H61 CONECT C51 3 C61 C41 H51 CONECT C41 3 CX3 C51 H41 CONECT C22 4 C12 N32 H212 H222 CONECT N32 4 C22 C42 H312 H322 CONECT C42 4 N32 C52 H412 H422 CONECT C52 4 C42 C62 H512 H522 CONECT C62 4 C52 N72 H612 H622 CONECT N72 4 C62 C82 H712 H722 CONECT C82 4 N72 C92 H812 H822 CONECT O13 1 C13 CONECT C13 3 O13 N23 CXV CONECT N23 3 C13 C92 C33 CONECT C92 4 C82 N23 H912 H922 CONECT C33 3 N23 O33 CX5 CONECT O33 1 C33 CONECT CX5 3 C33 CXF C43 CONECT CXF 3 CX5 CXV CXP CONECT CXV 3 C13 CXF C93 CONECT C93 3 CXV C83 H93 CONECT C83 3 C93 C73 H83 CONECT C73 3 C83 CXP H73 CONECT CXP 3 CXF C73 C63 CONECT C63 3 CXP C53 H63 CONECT C53 3 C63 C43 H53 CONECT C43 3 CX5 C53 H43 CONECT H112 1 C12 CONECT H122 1 C12 CONECT H91 1 C91 CONECT H81 1 C81 CONECT H71 1 C71 CONECT H61 1 C61 CONECT H51 1 C51 CONECT H41 1 C41 CONECT H212 1 C22 CONECT H222 1 C22 CONECT H312 1 N32 CONECT H322 1 N32 CONECT H412 1 C42 CONECT H422 1 C42 CONECT H512 1 C52 CONECT H522 1 C52 CONECT H612 1 C62 CONECT H622 1 C62 CONECT H712 1 N72 CONECT H722 1 N72 CONECT H812 1 C82 CONECT H822 1 C82 CONECT H912 1 C92 CONECT H922 1 C92 CONECT H93 1 C93 CONECT H83 1 C83 CONECT H73 1 C73 CONECT H63 1 C63 CONECT H53 1 C53 CONECT H43 1 C43 END HET NF 69 HETSYN NF LU-79553 HETNAM NF N,N'-(3,7-DIAZANONYLENE)-BIS-NAPHTHALIMIDE FORMUL NF C31 H30 N4 O4 2+ RESIDUE NF2 37 CONECT F2 1 C2 CONECT C2 3 F2 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 F4 C5 CONECT F4 1 C4 CONECT C1 3 C2 C6 C1' CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 CM CONECT CM 4 C5 HM1 HM2 HM3 CONECT C1' 4 C1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET NF2 37 HETNAM NF2 (1S)-1,4-ANHYDRO-1-(2,4-DIFLUORO-5-METHYLPHENYL)-5-O-PH HETNAM 2 NF2 OSPHONO-D-RIBITOL FORMUL NF2 C12 H15 F2 O7 P1 RESIDUE NFA 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O NXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NXT 3 C HXT1 HXT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT1 1 NXT CONECT HXT2 1 NXT END HET NFA 24 HETNAM NFA PHENYLALANINE AMIDE FORMUL NFA C9 H12 N2 O1 RESIDUE NFB 11 CONECT NI 1 O4 CONECT FE 4 C3 C2 C1 O4 CONECT C3 3 FE O3 H3 CONECT C2 2 FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3 FE O1 H1 CONECT O4 2 NI FE CONECT H3 1 C3 CONECT H1 1 C1 END HET NFB 11 HETNAM NFB NI-FE ACTIVE CENTER B-FORM FORMUL NFB C3 H2 Fe1 N1 Ni1 O3 RESIDUE NFC 12 CONECT NI 1 O4 CONECT FE 4 C3 C2 C1 O4 CONECT C3 3 FE O3 H3 CONECT C2 2 FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3 FE O1 H1 CONECT O4 3 NI FE O5 CONECT O5 1 O4 CONECT H3 1 C3 CONECT H1 1 C1 END HET NFC 12 HETNAM NFC NI-FE ACTIVE CENTER A-FORM FORMUL NFC C3 H2 Fe1 N1 Ni1 O4 RESIDUE NFE 10 CONECT NI 1 S4 CONECT FE 4 C1 C2 S3 S4 CONECT C1 2 FE O1 CONECT C2 2 FE O2 CONECT S3 2 FE O3 CONECT S4 2 NI FE CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 2 S3 HO3 CONECT HO3 1 O3 END HET NFE 10 HETNAM NFE NI-FE ACTIVE CENTER FORMUL NFE C2 H1 Fe1 Ni1 O3 S2 RESIDUE NFG 37 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C11 CONECT C2 4 C1 F C3 H2 CONECT F 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H3O1 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 H4O1 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H62 H61 CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT C11 3 O1 C12 C16 CONECT C12 3 C11 N1 C13 CONECT N1 3 C12 O11 O12 CONECT O11 1 N1 CONECT O12 1 N1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N2 C15 CONECT N2 3 C14 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3O1 1 O3 CONECT H4 1 C4 CONECT H4O1 1 O4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H6 1 O6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET NFG 37 HETNAM NFG 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-GLUCOPYRANOSI HETNAM 2 NFG DE FORMUL NFG C12 H13 F1 N2 O9 RESIDUE NFL 29 CONECT F3 1 C15 CONECT C15 4 F3 F1 F2 C9 CONECT F1 1 C15 CONECT F2 1 C15 CONECT C9 3 C15 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N2 3 C11 C1 HN2 CONECT C1 3 N2 N1 C2 CONECT N1 2 C1 C5 CONECT C2 3 C1 C6 C3 CONECT C6 3 C2 O8 O7 CONECT O8 2 C6 HO8 CONECT O7 1 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET NFL 29 HETSYN NFL 2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLI HETSYN 2 NFL C ACID HETNAM NFL 2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID FORMUL NFL C13 H9 F3 N2 O2 RESIDUE NFN 50 CONECT O1 2 C2 C17 CONECT C4 3 C3 C10 H4 CONECT C3 3 C4 C2 H3 CONECT C10 3 C4 C9 C5 CONECT C2 3 O1 C3 C1 CONECT C9 3 C10 C1 C8 CONECT C1 3 C2 C9 C11 CONECT C5 3 C10 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 H8 CONECT O3 1 C14 CONECT C14 3 O3 N2 C12 CONECT N2 3 C14 C16 C13 CONECT C16 4 N2 C21 C15 H16 CONECT C21 3 C16 O4 O5 CONECT O4 1 C21 CONECT O5 1 C21 CONECT C15 4 C16 C19 C20 S1 CONECT C19 4 C15 H191 H192 H193 CONECT C20 4 C15 H201 H202 H203 CONECT S1 2 C15 C13 CONECT C13 4 N2 S1 C12 H13 CONECT C12 4 C14 C13 N1 H12 CONECT N1 3 C12 C11 HN1 CONECT C11 3 C1 N1 O2 CONECT O2 1 C11 CONECT C17 4 O1 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET NFN 50 HETNAM NFN 6-[[(2-ETHOXY-1-NAPHTHALENYL)CARBONYL]AMINO]-3,3-DIMETH HETNAM 2 NFN YL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLAT HETNAM 3 NFN E FORMUL NFN C21 H21 N2 O5 S1 1- RESIDUE NFO 11 CONECT NI 1 O4 CONECT FE 4 C3 C2 C1 O4 CONECT C3 3 FE O3 H3 CONECT C2 2 FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3 FE O1 H1 CONECT O4 2 NI FE CONECT H3 1 C3 CONECT H1 1 C1 END HET NFO 11 HETNAM NFO NI-FE OXIDIZED ACTIVE CENTER FORMUL NFO C3 H2 Fe1 N1 Ni1 O3 RESIDUE NFP 29 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N C4 H3 CONECT N 3 C3 HN1 HN2 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C1' H51 H52 CONECT C1' 3 C5 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HN1 1 N CONECT HN2 1 N CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET NFP 29 HETNAM NFP 3-AMINO-5-PHENYLPENTANE FORMUL NFP C11 H17 N1 RESIDUE NFR 10 CONECT NI 1 FE CONECT FE 4 NI C3 C2 C1 CONECT C3 3 FE O3 H3 CONECT C2 2 FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3 FE O1 H1 CONECT H3 1 C3 CONECT H1 1 C1 END HET NFR 10 HETNAM NFR NI-FE REDUCED ACTIVE CENTER FORMUL NFR C3 H2 Fe1 N1 Ni1 O2 RESIDUE NFS 10 CONECT NI1 3 S2 S3 S5 CONECT FE1 2 S1 S2 CONECT FE2 3 S1 S4 S5 CONECT FE3 3 S3 S4 S5 CONECT FE4 3 S1 S3 S4 CONECT S1 3 FE1 FE2 FE4 CONECT S2 2 NI1 FE1 CONECT S3 3 NI1 FE3 FE4 CONECT S4 3 FE2 FE3 FE4 CONECT S5 3 NI1 FE2 FE3 END HET NFS 10 HETNAM NFS FE(4)-NI(1)-S(5) CLUSTER FORMUL NFS Fe4 Ni1 S5 RESIDUE NFT 62 CONECT C46 3 C09 C47 C52 CONECT C08 3 C09 C07 H08 CONECT C09 3 C46 C08 C10 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C06 H11 CONECT C07 3 C08 C06 H07 CONECT C06 3 C11 C07 C15 CONECT C15 4 C06 C16 N24 H15 CONECT C16 4 C15 F35 F36 F37 CONECT F35 1 C16 CONECT F36 1 C16 CONECT F37 1 C16 CONECT N26 3 C41 C22 HN26 CONECT C41 4 N26 C44 H411 H412 CONECT N24 3 C15 C17 HN24 CONECT C17 4 N24 C18 C22 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT C22 3 N26 C17 O23 CONECT O23 1 C22 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C50 H48 CONECT C50 3 C48 C51 S60 CONECT C51 3 C50 C52 H51 CONECT C52 3 C46 C51 H52 CONECT S60 4 C50 N63 O61 O62 CONECT N63 3 S60 H631 H632 CONECT O61 1 S60 CONECT O62 1 S60 CONECT C44 4 C41 N45 H441 H442 CONECT N45 3 C44 H451 H452 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H07 1 C07 CONECT H15 1 C15 CONECT HN26 1 N26 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HN24 1 N24 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H631 1 N63 CONECT H632 1 N63 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 N45 CONECT H452 1 N45 END HET NFT 62 HETNAM NFT N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHEN HETNAM 2 NFT YL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE FORMUL NFT C22 H29 F3 N4 O3 S1 RESIDUE NFZ 20 CONECT O4 1 C6 CONECT C6 3 O4 N4 N3 CONECT N4 3 C6 HN41 HN42 CONECT N3 3 C6 N2 HN3 CONECT N2 2 N3 C5 CONECT C5 3 N2 C3 H5 CONECT C3 3 C5 C4 O3 CONECT C4 3 C3 C2 H4 CONECT C2 3 C4 C1 H2 CONECT O3 2 C3 C1 CONECT C1 3 C2 O3 N1 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET NFZ 20 HETSYN NFZ 5-NITRO-2-FURALDEHYDE SEMICARBAZONE HETNAM NFZ NITROFURAZONE FORMUL NFZ C6 H6 N4 O4 RESIDUE NG1 35 CONECT P1 4 OP1 OP2 OP3 O1 CONECT OP1 2 P1 HP1 CONECT OP2 2 P1 HP2 CONECT OP3 1 P1 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 P1 C1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT HP1 1 OP1 CONECT HP2 1 OP2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NG1 35 HETNAM NG1 N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE FORMUL NG1 C8 H16 N1 O9 P1 RESIDUE NG6 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N O7 CONECT C8 4 C7 H81 H82 H83 CONECT N 3 C2 C7 HN CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 S CONECT O7 1 C7 CONECT S 4 O6 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN 1 N CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOS3 1 O3S END HET NG6 34 HETNAM NG6 N-ACETYL-D-GALACTOSAMINE 6-SULFATE FORMUL NG6 C8 H15 N1 O9 S1 RESIDUE NGA 30 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NGA 30 HETNAM NGA N-ACETYL-D-GALACTOSAMINE FORMUL NGA C8 H15 N1 O6 RESIDUE NGD 73 CONECT O6A 1 C6A CONECT C6A 3 O6A C5A N1A CONECT C5A 3 C6A N7A C4A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C8A C4A C1' CONECT C4A 3 C5A N9A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N2A N1A CONECT N2A 3 C2A H2A1 H2A2 CONECT N1A 3 C6A C2A HN1A CONECT C1' 4 N9A O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H51 H52 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3 CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3 2 PA PB CONECT PB 4 O3 O1B O2B O5'R CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O5'R 2 PB C5'R CONECT C5'R 4 O5'R C4'R H5'1 H5'2 CONECT C4'R 4 C5'R C3'R O4'R HC4' CONECT C3'R 4 C4'R O3'R C2'R HC3' CONECT O3'R 2 C3'R HO3' CONECT C2'R 4 C3'R O2'R C1'R HC2' CONECT O2'R 2 C2'R HO2' CONECT O4'R 2 C4'R C1'R CONECT C1'R 4 C2'R O4'R N1 HC1' CONECT N1 3 C1'R C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C2 3 N1 C3 H2 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 N7 O7 CONECT N7 3 C7 HN71 HN72 CONECT O7 1 C7 CONECT H8A 1 C8A CONECT H2A1 1 N2A CONECT H2A2 1 N2A CONECT HN1A 1 N1A CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H51 1 C5' CONECT H52 1 C5' CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT H5'1 1 C5'R CONECT H5'2 1 C5'R CONECT HC4' 1 C4'R CONECT HC3' 1 C3'R CONECT HO3' 1 O3'R CONECT HC2' 1 C2'R CONECT HO2' 1 O2'R CONECT HC1' 1 C1'R CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET NGD 73 HETSYN NGD NICOTINAMIDE GUANINE DINUCLEOTIDE HETNAM NGD 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R HETNAM 2 NGD ,3S,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)- HETNAM 3 NGD 3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOS HETNAM 4 NGD PHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROX HETNAM 5 NGD YTETRAHYDROFURAN-2-YL]PYRIDINIUM FORMUL NGD C21 H28 N7 O15 P2 1+ RESIDUE NGH 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S1 CONECT O1 2 C3 C7 CONECT C7 4 O1 H71 H72 H73 CONECT S1 4 C6 O2 O3 N CONECT O2 1 S1 CONECT O3 1 S1 CONECT N 3 S1 C9 C10 CONECT C9 4 N C12 H91 H92 CONECT C10 4 N C11 H101 H102 CONECT C11 3 C10 N1 O5 CONECT N1 3 C11 O4 HN1 CONECT O4 2 N1 HO4 CONECT O5 1 C11 CONECT C12 4 C9 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET NGH 41 HETNAM NGH N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC HETNAM 2 NGH ACID FORMUL NGH C13 H20 N2 O5 S1 RESIDUE NGK 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N 3 C2 C7 H CONECT O1 2 C1 HA CONECT O3 2 C3 HB CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT S 4 O4 O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S H2S CONECT O3S 1 S CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H 1 N CONECT HA 1 O1 CONECT HB 1 O3 CONECT H6 1 O6 CONECT H2S 1 O2S END HET NGK 34 HETNAM NGK 2-(ACETYLAMINO)-2-DEOXY-4-O-SULFO-ALPHA-D-GALACTOPYRANO HETNAM 2 NGK SE FORMUL NGK C8 H15 N1 O9 S1 RESIDUE NGL 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N O7 CONECT C8 4 C7 H81 H82 H83 CONECT N 3 C2 C7 HN CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT S 4 O4 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN 1 N CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HOS3 1 O3S END HET NGL 34 HETNAM NGL ACETYLGALACTOSAMINE-4-SULFATE FORMUL NGL C8 H15 N1 O9 S1 RESIDUE NGM 105 CONECT C1 3 C2 C16 O1 CONECT C2 3 C1 C3 C34 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C17 O4 CONECT C5 3 C17 C18 O5 CONECT C6 3 C18 C19 O6 CONECT C7 4 C8 C19 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C14 C20 H10 CONECT C11 3 C20 C21 H11 CONECT C12 3 C16 C21 O12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 3 C10 O10 O14 CONECT C15 4 O10 H151 H152 H153 CONECT C16 3 C1 C12 C17 CONECT C17 3 C4 C5 C16 CONECT C18 3 C5 C6 C21 CONECT C19 3 C6 C7 C20 CONECT C20 3 C10 C11 C19 CONECT C21 3 C11 C12 C18 CONECT C22 4 C34 H221 H222 H223 CONECT C23 4 N1 H231 H232 H233 CONECT C24 4 N1 H241 H242 H243 CONECT C25 4 C5' H251 H252 H253 CONECT C26 4 O4' H261 H262 H263 CONECT C27 4 O3' H271 H272 H273 CONECT C28 4 C3' H281 H282 H283 CONECT C29 4 O2' H291 H292 H293 CONECT C30 4 C31 O1 O2 H30 CONECT C31 4 C30 C32 O15 H31 CONECT C32 4 C31 C33 N1 H32 CONECT C33 4 C32 C34 O16 H33 CONECT C34 4 C2 C22 C33 O2 CONECT C1' 4 C2' O7 O1' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C28 C2' C4' O3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C25 C4' O1' H5' CONECT N1 3 C23 C24 C32 CONECT O1 2 C1 C30 CONECT O2 2 C30 C34 CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O10 2 C14 C15 CONECT O14 1 C14 CONECT O12 1 C12 CONECT O15 2 C31 H15 CONECT O16 2 C33 H16 CONECT O1' 2 C1' C5' CONECT O2' 2 C29 C2' CONECT O3' 2 C27 C3' CONECT O4' 2 C26 C4' CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H15 1 O15 CONECT H16 1 O16 END HET NGM 105 HETNAM NGM NOGALAMYCIN FORMUL NGM C39 H49 N1 O16 RESIDUE NGN 1 END HET NGN 1 HETNAM NGN NITROGEN FORMUL NGN N1 RESIDUE NGO 28 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 C3 N2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT C7 3 C8 N2 O1 CONECT C8 4 C7 HC81 HC82 HC83 CONECT N2 3 C2 C7 HN CONECT O1 2 C1 C7 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HN 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NGO 28 HETSYN NGO N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE HETNAM NGO 2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-GLUCOPYRANOSO HETNAM 2 NGO )[2,1-D]-1,3-OXAZOLE FORMUL NGO C8 H14 N1 O5 1+ RESIDUE NGP 108 CONECT C1 3 C2 C16 O1 CONECT C2 3 C1 C3 C34 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C17 O4 CONECT C5 3 C17 C18 O5 CONECT C6 3 C18 C19 O6 CONECT C7 4 C8 C19 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C14 C20 H10 CONECT C11 3 C20 C21 H11 CONECT C12 3 C16 C21 O12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 3 C10 O10 O14 CONECT C15 4 O10 H151 H152 H153 CONECT C16 3 C1 C12 C17 CONECT C17 3 C4 C5 C16 CONECT C18 3 C5 C6 C21 CONECT C19 4 C6 C7 C20 H119 CONECT C20 3 C10 C11 C19 CONECT C21 4 C11 C12 C18 H221 CONECT C22 4 C34 H22A H222 H223 CONECT C23 4 N1 H231 H232 H233 CONECT C24 4 N1 H241 H242 H243 CONECT C25 4 C5' H251 H252 H253 CONECT C26 4 O4' H261 H262 H263 CONECT C27 4 O3' H271 H272 H273 CONECT C28 4 C3' H281 H282 H283 CONECT C29 4 O2' H291 H292 H293 CONECT C30 4 C31 O1 O2 H30 CONECT C31 4 C30 C32 O15 H31 CONECT C32 4 C31 C33 N1 H32 CONECT C33 4 C32 C34 O16 H33 CONECT C34 4 C2 C22 C33 O2 CONECT C1' 4 C2' O7 O1' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C28 C2' C4' O3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C25 C4' O1' H5' CONECT N1 4 C23 C24 C32 HN1 CONECT O1 2 C1 C30 CONECT O2 2 C30 C34 CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O10 2 C14 C15 CONECT O14 1 C14 CONECT O12 1 C12 CONECT O15 2 C31 H15 CONECT O16 2 C33 H16 CONECT O1' 2 C1' C5' CONECT O2' 2 C29 C2' CONECT O3' 2 C27 C3' CONECT O4' 2 C26 C4' CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H119 1 C19 CONECT H221 1 C21 CONECT H22A 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H15 1 O15 CONECT H16 1 O16 END HET NGP 108 HETNAM NGP NOGALAMYCIN (PROTONATED FORM) FORMUL NGP C39 H52 N1 O16 1+ RESIDUE NGS 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 S CONECT N 3 C2 C HN CONECT C 3 N O CH3 CONECT O 1 C CONECT CH3 4 C HH31 HH32 HH33 CONECT S 4 O6 O7 O8 O9 CONECT O7 1 S CONECT O8 1 S CONECT O9 2 S HO2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HN 1 N CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT HO2 1 O9 END HET NGS 34 HETNAM NGS N-ACETYL-D-GLUCOSAMINE-6-SULFATE GROUP FORMUL NGS C8 H15 N1 O9 S1 RESIDUE NGT 27 CONECT C1 4 C2 S1 O5 HC1 CONECT C2 4 C1 C3 N2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT C7 3 C8 N2 S1 CONECT C8 4 C7 HC81 HC82 HC83 CONECT N2 2 C2 C7 CONECT S1 2 C1 C7 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NGT 27 HETNAM NGT 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETR HETNAM 2 NGT AHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL FORMUL NGT C8 H13 N1 O4 S1 RESIDUE NGU 106 CONECT C1 3 C2 C21 O1 CONECT C2 3 C1 C3 C34 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C18 O6 CONECT C7 4 C8 C18 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C14 C19 H10 CONECT C11 3 C19 C20 H11 CONECT C12 3 C20 C21 O12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 3 C10 O10 O14 CONECT C15 4 O10 H151 H152 H153 CONECT C16 3 C4 C5 C21 CONECT C17 3 C5 C6 C20 CONECT C18 3 C6 C7 C19 CONECT C19 3 C10 C11 C18 CONECT C20 3 C11 C12 C17 CONECT C21 3 C1 C12 C16 CONECT O1 2 C1 C30 CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O10 2 C14 C15 CONECT O14 1 C14 CONECT O12 1 C12 CONECT C1' 4 O7 C2' O1' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' C28 O3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C25 O1' H5' CONECT C25 4 C5' H251 H252 H253 CONECT C26 4 O4' H261 H262 H263 CONECT C27 4 O3' H271 H272 H273 CONECT C28 4 C3' H281 H282 H283 CONECT C29 4 O2' H291 H292 H293 CONECT O1' 2 C1' C5' CONECT O2' 2 C2' C29 CONECT O3' 2 C3' C27 CONECT O4' 2 C4' C26 CONECT C30 4 O1 C31 O2 H30 CONECT C31 4 C30 C32 O15 H31 CONECT C32 4 C31 C33 N1 H32 CONECT C33 4 C32 C34 O16 H33 CONECT C34 4 C2 C33 C22 O2 CONECT C22 4 C34 H221 H222 H223 CONECT C23 4 N1 O23 H231 H232 CONECT C24 4 N1 H241 H242 H243 CONECT N1 3 C32 C23 C24 CONECT O2 2 C30 C34 CONECT O15 2 C31 H15 CONECT O16 2 C33 H16 CONECT O23 2 C23 H23 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H15 1 O15 CONECT H16 1 O16 CONECT H23 1 O23 END HET NGU 106 HETNAM NGU U-58872, HYDROXY DERIVATIVE OF NOGALAMYCIN FORMUL NGU C39 H49 N1 O17 RESIDUE NGV 42 CONECT O17 1 C14 CONECT C14 3 O17 O16 C10 CONECT O16 2 C14 C15 CONECT C15 4 O16 H151 H152 H153 CONECT C10 3 C14 C9 C19 CONECT C9 3 C10 C13 C8 CONECT C13 4 C9 H131 H132 H133 CONECT C8 4 C9 C7 H81 H82 CONECT C19 3 C10 C20 C11 CONECT C20 3 C19 C7 C6 CONECT C7 3 C8 C20 O22 CONECT O22 1 C7 CONECT C11 3 C19 C18 H11 CONECT C18 3 C11 C17 C12 CONECT C17 3 C18 C5 C6 CONECT C5 3 C17 O20 C16 CONECT O20 1 C5 CONECT C6 3 C20 C17 O21 CONECT O21 2 C6 H21 CONECT C12 3 C18 O18 C21 CONECT O18 1 C12 CONECT C21 3 C12 C1 C16 CONECT C1 3 C21 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C16 3 C5 C21 C4 CONECT C4 3 C3 C16 O19 CONECT O19 2 C4 H19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H21 1 O21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H19 1 O19 END HET NGV 42 HETSYN NGV NOGALAVIKETONE HETNAM NGV METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-TE HETNAM 2 NGV TRAHYDROTETRACENE-1-CARBOXYLATE FORMUL NGV C21 H14 O7 RESIDUE NGZ 30 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HB 1 O4 CONECT HO6 1 O6 CONECT HO1 1 O1 END HET NGZ 30 HETNAM NGZ 2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSE FORMUL NGZ C8 H15 N1 O6 RESIDUE NH 2 CONECT N 1 H CONECT H 1 N END HET NH 2 HETNAM NH AMINO SUBSTITUTION GROUP FORMUL NH H1 N1 RESIDUE NH1 72 CONECT O4 2 C23 H37 CONECT C23 3 O4 C20 C25 CONECT C20 3 C23 C17 H35 CONECT C17 3 C20 C29 H34 CONECT C29 3 C17 C14 C8 CONECT C14 3 C29 C25 H33 CONECT C25 3 C23 C14 H36 CONECT C8 4 C29 C7 H6 H7 CONECT C7 4 C8 C3 H4 H5 CONECT C3 4 C7 O2 C4 C22 CONECT O2 2 C3 C1 CONECT C1 3 O2 O1 C6 CONECT O1 1 C1 CONECT C6 3 C1 S1 C5 CONECT S1 2 C6 C21 CONECT C21 3 S1 C24 C18 CONECT C24 3 C21 C12 H9 CONECT C12 3 C24 C2 C11 CONECT C2 3 C12 N1 C15 CONECT N1 3 C2 H13 H14 CONECT C15 3 C2 C18 H8 CONECT C18 3 C21 C15 C26 CONECT C26 4 C18 C10 C27 C9 CONECT C10 4 C26 H15 H16 H17 CONECT C27 4 C26 H18 H19 H20 CONECT C9 4 C26 H21 H22 H23 CONECT C11 4 C12 H10 H11 H12 CONECT C5 3 C6 O3 C4 CONECT O3 2 C5 H3 CONECT C4 4 C3 C5 H1 H2 CONECT C22 4 C3 C13 C19 H32 CONECT C13 4 C22 C28 H24 H25 CONECT C28 4 C13 C16 H26 H27 CONECT C16 4 C28 C19 H28 H29 CONECT C19 4 C22 C16 H30 H31 CONECT H37 1 O4 CONECT H35 1 C20 CONECT H34 1 C17 CONECT H33 1 C14 CONECT H36 1 C25 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H9 1 C24 CONECT H13 1 N1 CONECT H14 1 N1 CONECT H8 1 C15 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H3 1 O3 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H32 1 C22 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C19 CONECT H31 1 C19 END HET NH1 72 HETNAM NH1 3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCL HETNAM 2 NH1 OPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DI HETNAM 3 NH1 HYDRO-PYRAN-2-ONE FORMUL NH1 C29 H37 N1 O4 S1 RESIDUE NH2 3 CONECT N 2 HN1 HN2 CONECT HN1 1 N CONECT HN2 1 N END HET NH2 3 HETNAM NH2 AMINO GROUP FORMUL NH2 H2 N1 RESIDUE NH3 4 CONECT N 3 HN1 HN2 HN3 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET NH3 4 HETNAM NH3 AMMONIA FORMUL NH3 H3 N1 RESIDUE NH4 5 CONECT N 4 HN1 HN2 HN3 HN4 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HN4 1 N END HET NH4 5 HETNAM NH4 AMMONIUM ION FORMUL NH4 H4 N1 1+ RESIDUE NHB 41 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 H10 CONECT N11 2 C10 C6 CONECT C6 3 C7 N11 C4 CONECT C4 3 C6 S5 C3 CONECT S5 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 S5 C2 S12 CONECT S12 4 C1 O13 O14 N15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N15 3 S12 C16 C17 CONECT C16 4 N15 H161 H162 H163 CONECT C17 3 N15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 C23 CONECT C23 3 C20 O25 N24 CONECT O25 1 C23 CONECT N24 3 C23 O26 H24 CONECT O26 2 N24 H26 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H26 1 O26 END HET NHB 41 HETNAM NHB N-HYDROXY-4-(METHYL{[5-(2-PYRIDINYL)-2-THIENYL]SULFONYL HETNAM 2 NHB }AMINO)BENZAMIDE FORMUL NHB C17 H15 N3 O4 S2 RESIDUE NHD 70 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 2 C6A H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H6A 1 O6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NHD 70 HETNAM NHD NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE FORMUL NHD C21 H26 N6 O15 P2 RESIDUE NHE 30 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' C6' N HC'1 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N 3 C1' C1 HN CONECT C1 4 N C2 HC11 HC12 CONECT C2 4 C1 S HC21 HC22 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HC'1 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN 1 N CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HO3 1 O3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET NHE 30 HETSYN NHE N-CYCLOHEXYLTAURINE; CHES HETNAM NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID FORMUL NHE C8 H17 N1 O3 S1 RESIDUE NHL 38 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C3 H7 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C10 CONECT C10 3 C4 C9 H10 CONECT C9 3 C8 C10 C11 CONECT C11 4 C9 CG H111 H112 CONECT CG 4 C11 CD CB HG CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB N C H15 CONECT N 3 CA H H2 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H8 1 C8 CONECT H7 1 C7 CONECT HC2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HG 1 CG CONECT HE2 1 OE2 CONECT HB3 1 CB CONECT HB2 1 CB CONECT H15 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET NHL 38 HETSYN NHL GAMMA-2-NAPHTHYLMETHYL-D-GLUTAMIC ACID HETNAM NHL (4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID FORMUL NHL C16 H17 N1 O4 RESIDUE NHM 128 CONECT N6A 3 C6A HN61 HN62 CONECT C6A 3 N6A N1A C5A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C6A C4A N7A CONECT N9A 3 C4A C8A C1X CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT CEM 4 CDM HEM1 HEM2 HEM3 CONECT CAM 4 CBM C9M HAM1 HAM2 CONECT CBM 4 CAM CCM HBM1 HBM2 CONECT CCM 4 CBM CDM HCM1 HCM2 CONECT CDM 4 CEM CCM HDM1 HDM2 CONECT C9M 4 CAM C8M H9M1 H9M2 CONECT C8M 4 C9M C7M H8M1 H8M2 CONECT C7M 4 C8M C6M H7M1 H7M2 CONECT C6M 4 C7M C5M H6M1 H6M2 CONECT C2M 4 C3M C1M H2M1 H2M2 CONECT C3M 4 C2M C4M H3M1 H3M2 CONECT C4M 4 C3M C5M H4M1 H4M2 CONECT C5M 4 C6M C4M H5M1 H5M2 CONECT C1M 3 C2M O1M CP CONECT O1M 1 C1M CONECT CP 4 C1M S1 HP1 HP2 CONECT P3X 4 O7A O8A O9A O3X CONECT O7A 2 P3X HO7A CONECT O8A 2 P3X HO8A CONECT O9A 1 P3X CONECT O3X 2 P3X C3X CONECT S1 2 CP C2 CONECT N4 3 C5 C3 HN4 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C13 4 C11 H131 H132 H133 CONECT C11 4 C13 C14 C12 C10 CONECT C14 4 C11 H141 H142 H143 CONECT C12 4 C11 O6A H121 H122 CONECT P1A 4 O2A O1A O3A O5X CONECT O2A 1 P1A CONECT O1A 2 P1A HO1A CONECT O3A 2 P1A P2A CONECT O5X 2 P1A C5X CONECT C4X 4 O4X C3X C5X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 N9A O4X C2X H1X CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT C3X 4 O3X C4X C2X H3X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5A CONECT O6A 2 C12 P2A CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 HOA CONECT C3 4 N4 C2 H31 H32 CONECT C2 4 S1 C3 H21 H22 CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT HEM1 1 CEM CONECT HEM2 1 CEM CONECT HEM3 1 CEM CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT HDM1 1 CDM CONECT HDM2 1 CDM CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H6M1 1 C6M CONECT H6M2 1 C6M CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HP1 1 CP CONECT HP2 1 CP CONECT HO7A 1 O7A CONECT HO8A 1 O8A CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO1A 1 O1A CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3X 1 C3X CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT HO5A 1 O5A CONECT H10 1 C10 CONECT HOA 1 O10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 END HET NHM 128 HETNAM NHM S-(2-OXO)PENTADECYLCOA FORMUL NHM C36 H64 N7 O17 P3 S1 RESIDUE NHN 113 CONECT C1 4 C2 C9 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 O11 CONECT C7 3 C5 C8 H7 CONECT C8 3 C6 C7 H8 CONECT C9 3 C1 O10 N15 CONECT O10 1 C9 CONECT O11 2 C6 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C29 CONECT N15 3 C9 C16 H15 CONECT C16 4 N15 C17 C23 H16 CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C17 C20 H181 H182 CONECT C19 4 C17 C21 H191 H192 CONECT C20 4 C18 C22 H201 H202 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C20 C21 H221 H222 CONECT C23 3 C16 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 C27 CONECT C26 4 N25 C29 H261 H262 CONECT C27 4 N25 C28 C30 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 O14 C26 C28 H29 CONECT C30 3 C27 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H32 CONECT C33 4 N32 C34 C38 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT O37 1 C38 CONECT C38 3 C33 O37 C44 CONECT O39 1 C44 CONECT N40 3 C41 C44 H40 CONECT C41 4 N40 C42 H411 H412 CONECT C42 3 C41 O43 N45 CONECT O43 1 C42 CONECT C44 3 C38 O39 N40 CONECT N45 3 C42 C46 H45 CONECT C46 4 N45 C47 C53 H46 CONECT C47 3 C46 C48 C49 CONECT C48 3 C47 C50 H48 CONECT C49 3 C47 C51 H49 CONECT C50 3 C48 C52 H50 CONECT C51 3 C49 C52 H51 CONECT C52 3 C50 C51 H52 CONECT C53 3 C46 O54 N55 CONECT O54 1 C53 CONECT N55 3 C53 C56 C57 CONECT C56 4 N55 H561 H562 H563 CONECT C57 4 N55 H571 H572 H573 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 N15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H32 1 N32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H40 1 N40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H45 1 N45 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 END HET NHN 113 HETNAM NHN (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLA HETNAM 2 NHN MINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO) HETNAM 3 NHN ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[ HETNAM 4 NHN 14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE FORMUL NHN C42 H56 N6 O9 RESIDUE NHO 89 CONECT PA 4 O1A O2A O5' OPP CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H2 CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT OPP 2 PA PN CONECT PN 4 OPP O1N O2N O5B CONECT O1N 2 PN H1N CONECT O2N 1 PN CONECT O5B 2 PN C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B H4 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B H5 CONECT C1B 4 O4B C2B N1N H1B CONECT N1N 3 C1B C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C4N 3 C3N C5N C5R CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT O5R 2 C5R H1 CONECT C5R 4 C4N O5R C4R H5R CONECT C4R 3 C5R O4R C3R CONECT O4R 1 C4R CONECT C3R 4 C4R C2R H3R1 H3R2 CONECT C2R 4 C3R N1R C1R H2R CONECT N1R 3 C2R H1R1 H1R2 CONECT C1R 3 C2R O1R OR CONECT O1R 2 C1R H1R CONECT OR 1 C1R CONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H1N 1 O1N CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H4 1 O3B CONECT H2B 1 C2B CONECT H5 1 O2B CONECT H1B 1 C1B CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H1 1 O5R CONECT H5R 1 C5R CONECT H3R1 1 C3R CONECT H3R2 1 C3R CONECT H2R 1 C2R CONECT H1R1 1 N1R CONECT H1R2 1 N1R CONECT H1R 1 O1R END HET NHO 89 HETNAM NHO NICOTINAMIDE-ADENINE-DINUCLEOTIDE-5-HYDROXY-4-OXONORVAL HETNAM 2 NHO INE FORMUL NHO C26 H35 N8 O18 P2 1+ RESIDUE NHP 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 S1 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C3 HN11 HN12 CONECT S1 2 C2 C7 CONECT C7 4 S1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 P1 H101 H102 CONECT P1 4 C10 O1 O2 O3 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET NHP 32 HETNAM NHP 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID FORMUL NHP C10 H16 N1 O3 P1 S1 RESIDUE NHQ 127 CONECT N6A 3 C6A H6A1 H6A2 CONECT C6A 3 N6A N1A C5A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C6A C4A N7A CONECT N9A 3 C4A C8A C1X CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT CEM 4 CDM N52 HEM1 HEM2 CONECT CBM 4 CCM N51 HBM1 HBM2 CONECT CCM 4 CBM CDM HCM1 HCM2 CONECT CDM 4 CEM CCM HDM1 HDM2 CONECT C9M 4 C8M N52 H9M1 H9M2 CONECT C8M 4 C9M C7M H8M1 H8M2 CONECT C7M 4 C8M N53 H7M1 H7M2 CONECT C3M 4 C4M N51 H3M1 H3M2 CONECT C4M 4 C3M C5M H4M1 H4M2 CONECT C5M 4 C4M N50 H5M1 H5M2 CONECT C1M 3 O1M CP N50 CONECT O1M 1 C1M CONECT CP 4 C1M S1 HPC1 HPC2 CONECT P3X 4 O7A O8A O9A O3X CONECT O7A 2 P3X H7A CONECT O8A 2 P3X HA CONECT O9A 1 P3X CONECT O3X 2 P3X C3X CONECT S1 2 CP C2 CONECT N4 3 C5 C3 H4 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 N8 H7C1 H7C2 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C13 4 C11 H131 H132 H133 CONECT C11 4 C13 C14 C12 C10 CONECT C14 4 C11 H141 H142 H143 CONECT C12 4 C11 O6A H121 H122 CONECT P1A 4 O2A O1A O3A O5X CONECT O2A 2 P1A HB CONECT O1A 1 P1A CONECT O3A 2 P1A P2A CONECT O5X 2 P1A C5X CONECT C4X 4 O4X C3X C5X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 N9A O4X C2X H1X CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HC CONECT C3X 4 O3X C4X C2X H3X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A H4A CONECT O5A 1 P2A CONECT O6A 2 C12 P2A CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 HD CONECT C3 4 N4 C2 H3C1 H3C2 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT N53 3 C7M H531 H532 CONECT N52 3 CEM C9M H52 CONECT N51 3 CBM C3M H51 CONECT N50 3 C5M C1M H50 CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT H1X 1 C1X CONECT HEM1 1 CEM CONECT HEM2 1 CEM CONECT HDM1 1 CDM CONECT HDM2 1 CDM CONECT H52 1 N52 CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT H51 1 N51 CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H531 1 N53 CONECT H532 1 N53 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H50 1 N50 CONECT HPC1 1 CP CONECT HPC2 1 CP CONECT H7A 1 O7A CONECT HA 1 O8A CONECT H3X 1 C3X CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HB 1 O2A CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4X 1 C4X CONECT H2X 1 C2X CONECT HC 1 O2X CONECT H4A 1 O4A CONECT HD 1 O10 END HET NHQ 127 HETSYN NHQ N1-ACETYLSPERMINE-S-COA HETNAM NHQ (3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-T HETNAM 2 NHQ HIA-5,9,15,19,24-PENTAAZAHEPTACOS-1-YL [(2S,3R,4S,5S)-5 HETNAM 3 NHQ -(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETR HETNAM 4 NHQ AHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE FORMUL NHQ C33 H62 N11 O17 P3 S1 RESIDUE NHR 57 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HNA1 HNA2 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 2 C4 H4O CONECT C4A 3 C4 C8A C5 CONECT C8A 3 N1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C9 4 C10 C6 H91 H92 CONECT C10 4 C9 CA1 C14 H101 CONECT CA1 3 C10 OA1 OA2 CONECT OA1 1 CA1 CONECT C6 3 C7 C9 C5 CONECT C5 3 C4A C6 H5 CONECT C16 3 C11 C15 H161 CONECT C11 3 C16 C17 C12 CONECT C17 3 C11 O17 N CONECT O17 1 C17 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C10 C13 C15 CONECT C15 3 C16 C14 H151 CONECT N 3 C17 CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O OT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE1 CONECT OT 2 C HOT CONECT OA2 2 CA1 HOA1 CONECT HNA1 1 NA2 CONECT HNA2 1 NA2 CONECT H4O 1 O4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H5 1 C5 CONECT H161 1 C16 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE1 1 OE2 CONECT HOT 1 OT CONECT HOA1 1 OA2 END HET NHR 57 HETSYN NHR (10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID HETNAM NHR 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-E HETNAM 2 NHR THYL]-BENZOYLAMINO}-PENTANEDIOIC ACID FORMUL NHR C23 H22 N4 O8 RESIDUE NHS 57 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C14 CA1 H10 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CA1 3 C10 OA1 OA2 CONECT OA1 2 CA1 HXT CONECT OA2 1 CA1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HXT 1 OA1 END HET NHS 57 HETNAM NHS 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID FORMUL NHS C23 H22 N4 O8 RESIDUE NHY 9 CONECT O2 1 C CONECT C 3 O2 N2 N1 CONECT N2 3 C HN21 HN22 CONECT N1 3 C O1 HN1 CONECT O1 2 N1 HO1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET NHY 9 HETSYN NHY 1-HYDROXYUREA HETNAM NHY N-HYDROXYUREA FORMUL NHY C1 H4 N2 O2 RESIDUE NI 1 END HET NI 1 HETNAM NI NICKEL (II) ION FORMUL NI Ni1 2+ RESIDUE NI1 4 CONECT NI 1 O1 CONECT O1 3 NI HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET NI1 4 HETNAM NI1 NICKEL ION, 1 WATER COORDINATED FORMUL NI1 H2 Ni1 O1 2+ RESIDUE NI2 7 CONECT NI 2 O1 O2 CONECT O1 3 NI HO11 HO12 CONECT O2 3 NI HO13 HO14 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO13 1 O2 CONECT HO14 1 O2 END HET NI2 7 HETNAM NI2 NICKEL (II) ION, 2 WATERS COORDINATED FORMUL NI2 H4 Ni1 O2 2+ RESIDUE NI3 10 CONECT NI 3 O1 O2 O3 CONECT O1 3 NI HO11 HO12 CONECT O2 3 NI HO21 HO22 CONECT O3 3 NI HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET NI3 10 HETNAM NI3 NICKEL (II) ION, 3 WATERS COORDINATED FORMUL NI3 H6 Ni1 O3 2+ RESIDUE NI9 29 CONECT C1 4 O2 C2 P1 P2 CONECT O1 2 P2 HO1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N H21 H22 CONECT O3 2 P2 HO3 CONECT C3 3 N C7 H3 CONECT P1 4 C1 O4 O6 O7 CONECT P2 4 C1 O1 O3 O5 CONECT O4 2 P1 HO4 CONECT O5 1 P2 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT N 3 C2 C3 C5 CONECT F 1 C7 CONECT C4 3 C6 C7 H4 CONECT C5 3 N C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 C3 F C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET NI9 29 HETNAM NI9 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM FORMUL NI9 C7 H11 F1 N1 O7 P2 1+ RESIDUE NIA 35 CONECT O8 2 P HO8 CONECT P 4 O8 O6 O7 O5' CONECT O6 1 P CONECT O7 2 P HO7 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H2 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C5 C2 CONECT C5 3 N1 N6 C4 CONECT N6 3 C5 HN61 HN62 CONECT C4 3 C5 N7 N3 CONECT N7 3 C4 O72 O71 CONECT O72 1 N7 CONECT O71 1 N7 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H3 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET NIA 35 HETSYN NIA 4-NITRO-5-AMINOIMIDAZOLE RIBONUCLEOTIDE; NITRO AIR HETNAM NIA ((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1H-IMIDAZOL-1-YL)-3,4 HETNAM 2 NIA -DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPH HETNAM 3 NIA ATE FORMUL NIA C8 H13 N4 O9 P1 RESIDUE NIC 20 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 O7 H2 CONECT C3 4 C2 C4 N6 H3 CONECT O7 2 C2 HO7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT N6 3 C3 O5 O6 CONECT O5 1 N6 CONECT O6 1 N6 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 END HET NIC 20 HETNAM NIC NITROISOCITRIC ACID FORMUL NIC C5 H7 N1 O7 RESIDUE NID 18 CONECT C2 3 C7 C3 N CONECT C7 3 C2 C1 C6 CONECT C1 3 C7 C9 H1 CONECT C9 3 C1 C8 H9 CONECT C8 3 C9 O1 C6 CONECT O1 1 C8 CONECT C6 3 C7 C8 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N 3 C2 ON1 ON2 CONECT ON1 1 N CONECT ON2 1 N CONECT H1 1 C1 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET NID 18 HETNAM NID 4-NITRO-INDEN-1-ONE FORMUL NID C9 H5 N1 O3 RESIDUE NIG 22 CONECT O1 1 C CONECT NF 2 CF HNF CONECT CF 3 NF N HF CONECT N 3 CF CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT C 3 O1 CA O2 CONECT O2 2 C HO2 CONECT HNF 1 NF CONECT HF 1 CF CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET NIG 22 HETSYN NIG N-FORMIMINO-L-GLUTAMATE HETNAM NIG N-(IMINOMETHYL)-L-GLUTAMIC ACID FORMUL NIG C6 H10 N2 O4 RESIDUE NIK 16 CONECT O1 3 NI H11 H12 CONECT O2 3 NI H21 H22 CONECT O3 3 NI H31 H32 CONECT O4 3 NI H41 H42 CONECT O5 3 NI H51 H52 CONECT H11 1 O1 CONECT H12 1 O1 CONECT H21 1 O2 CONECT H22 1 O2 CONECT H31 1 O3 CONECT H32 1 O3 CONECT H41 1 O4 CONECT H42 1 O4 CONECT H51 1 O5 CONECT H52 1 O5 END HET NIK 16 HETNAM NIK PENTAAQUANICKEL FORMUL NIK H10 Ni1 O5 2+ RESIDUE NIM 33 CONECT O4 1 N2 CONECT N2 3 O4 O3 C5 CONECT O3 1 N2 CONECT C5 3 N2 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C7 CONECT N1 3 C2 S1 HN1 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 4 S1 H11A H12A H13A CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O5 CONECT O5 2 C7 C8 CONECT C8 3 O5 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET NIM 33 HETSYN NIM NIMESULIDE HETNAM NIM 4-NITRO-2-PHENOXYMETHANESULFONANILIDE FORMUL NIM C13 H12 N2 O5 S1 RESIDUE NIN 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT O41 1 N4 CONECT O42 1 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET NIN 16 HETNAM NIN DINITROPHENYLENE FORMUL NIN C6 H4 N2 O4 RESIDUE NIO 14 CONECT N 2 C1 C5 CONECT C1 3 N C2 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N C4 H5 CONECT C6 3 C2 O1 O2 CONECT O1 1 C6 CONECT O2 2 C6 HO2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 END HET NIO 14 HETNAM NIO NICOTINIC ACID FORMUL NIO C6 H5 N1 O2 RESIDUE NIP 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 O3A O3B CONECT O3A 1 N3 CONECT O3B 1 N3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 I5 C6 CONECT I5 1 C5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O15 O16 CONECT O15 1 C15 CONECT O16 1 C15 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET NIP 39 HETNAM NIP 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPRO HETNAM 2 NIP IC ACID ANION FORMUL NIP C14 H16 I1 N2 O6 1- RESIDUE NIR 35 CONECT N1 3 C6 H1N1 H1N2 CONECT C4 4 C5 N9 H4 H41 CONECT C5 4 C4 C6 C4N H55 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C8 4 N9 C5N H8 H81 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HB CONECT C3' 4 C2' O3' C4' H3' CONECT C4N 3 C5 C5N H4N CONECT O3' 2 C3' HA CONECT C4' 4 C3' O4' C5' H4' CONECT C5N 3 C8 C4N H5N CONECT O4' 2 C1' C4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H4 1 C4 CONECT H41 1 C4 CONECT H55 1 C5 CONECT H8 1 C8 CONECT H81 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H3' 1 C3' CONECT H4N 1 C4N CONECT HA 1 O3' CONECT H4' 1 C4' CONECT H5N 1 C5N CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET NIR 35 HETNAM NIR 3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-DIHYDROXY-5-METHYLT HETNAM 2 NIR ETRAHYDRO-2-FURANYL]PYRIDINIUM FORMUL NIR C11 H18 N2 O4 RESIDUE NIS 13 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C4 N3 H2 CONECT C4 4 C2 H41 H42 H43 CONECT N3 3 C2 O6 O5 CONECT O6 1 N3 CONECT O5 1 N3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET NIS 13 HETNAM NIS 2-NITROPROPANE FORMUL NIS C3 H7 N1 O2 RESIDUE NIT 16 CONECT N1 3 C1 HN11 HN12 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 ON1 ON2 CONECT ON1 1 N4 CONECT ON2 1 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET NIT 16 HETSYN NIT PARANITROANILINE HETNAM NIT 4-NITROANILINE FORMUL NIT C6 H6 N2 O2 RESIDUE NIU 44 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD1 CONECT CA5 3 CA4 CA6 CD5 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 HG21 HG22 CONECT CG3 4 CG2 HG31 HG32 HG33 CONECT CD1 4 CA4 CD2 HD11 HD12 CONECT CD2 4 CD1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 CA5 CD4 HD51 HD52 CONECT HO6 1 OA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 END HET NIU 44 HETNAM NIU 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEP HETNAM 2 NIU TA[B]PYRAN-2-ONE FORMUL NIU C19 H22 O3 RESIDUE NIV 34 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 N2 C11 CONECT N2 3 C4 C5 HN2 CONECT C5 3 N2 O1 C6 CONECT O1 1 C5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N3 H9 CONECT N3 2 C9 C10 CONECT C10 3 C6 N3 N4 CONECT N4 3 C10 C11 C13 CONECT C11 3 C4 N4 N1 CONECT N1 2 C1 C11 CONECT C12 4 C3 H121 H122 H123 CONECT C13 4 N4 C14 C15 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET NIV 34 HETNAM NIV NEVIRAPINE FORMUL NIV C15 H14 N4 O1 RESIDUE NIX 29 CONECT N1 3 C2 C8A C1E CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C1L CONECT C4 3 C3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C9 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C7 H91 H92 H93 CONECT C1E 4 N1 C2E HE11 HE21 CONECT C2E 4 C1E HE12 HE22 HE32 CONECT C1L 3 C3 O1L O2L CONECT O1L 1 C1L CONECT O2L 2 C1L H2L1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HE11 1 C1E CONECT HE21 1 C1E CONECT HE12 1 C2E CONECT HE22 1 C2E CONECT HE32 1 C2E CONECT H2L1 1 O2L END HET NIX 29 HETNAM NIX NALIDIXIC ACID FORMUL NIX C12 H12 N2 O3 RESIDUE NIY 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ NN CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT NN 3 CE1 O1 O2 CONECT O1 1 NN CONECT O2 1 NN CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET NIY 26 HETNAM NIY META-NITRO-TYROSINE FORMUL NIY C9 H10 N2 O5 RESIDUE NK 15 CONECT OAH 1 CAD CONECT CAD 3 OAH CAA HAD CONECT CAA 3 CAD CAC CAB CONECT CAC 3 CAA CAG HAC CONECT CAG 3 CAC CAI HAG CONECT CAI 3 CAG CAE HAI CONECT CAE 3 CAI CAB HAE CONECT CAB 3 CAA CAE OAF CONECT OAF 2 CAB HAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAF 1 OAF END HET NK 15 HETNAM NK SALICYLALDEHYDE FORMUL NK C7 H6 O2 RESIDUE NLA 24 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C1 C9 H101 CONECT C11 4 C2 C12 H111 H112 CONECT C12 3 C11 O1 O2 CONECT O1 1 C12 CONECT O2 2 C12 H CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H 1 O2 END HET NLA 24 HETNAM NLA NAPHTHALEN-1-YL-ACETIC ACID FORMUL NLA C12 H10 O2 RESIDUE NLC 51 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HA CONECT C2 4 C1 N C3 H2 CONECT N 3 C2 C7 H CONECT C7 3 N C8 O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT O7 1 C7 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C10 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT C12 4 O12 C13 C10 H12 CONECT O12 2 C12 HD CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HC CONECT C14 4 C13 C15 O40 H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 O16 H161 H162 CONECT C10 4 O4 C12 O15 H10 CONECT O16 2 C16 H16 CONECT O15 2 C15 C10 CONECT O40 2 C14 H40 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT H 1 N CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H12 1 C12 CONECT HD 1 O12 CONECT H13 1 C13 CONECT HC 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H10 1 C10 CONECT H16 1 O16 CONECT H40 1 O40 END HET NLC 51 HETNAM NLC 2-(ACETYLAMINO)-2-DEOXY-4-O-BETA-D-GALACTOPYRANOSYL-ALP HETNAM 2 NLC HA-D-GLUCOPYRANOSE FORMUL NLC C14 H25 N1 O11 RESIDUE NLE 22 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET NLE 22 HETNAM NLE NORLEUCINE FORMUL NLE C6 H13 N1 O2 RESIDUE NLG 24 CONECT CA 4 C CB N2 HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT O7 1 C7 CONECT N2 3 CA C7 H2 CONECT HA 1 CA CONECT HXT 1 OXT CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE2 1 OE2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 N2 END HET NLG 24 HETNAM NLG N-ACETYL-L-GLUTAMATE FORMUL NLG C7 H11 N1 O5 RESIDUE NLN 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O NH2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT NH2 3 C HH21 HH22 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET NLN 23 HETSYN NLN 2-AMINO-HEXANOIC ACID AMIDE HETNAM NLN NORLEUCINE AMIDE FORMUL NLN C6 H14 N2 O1 RESIDUE NLO 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OH CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OH 2 C C1 CONECT C1 4 OH H11 H12 H13 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET NLO 25 HETNAM NLO O-METHYL-L-NORLEUCINE FORMUL NLO C7 H15 N1 O2 RESIDUE NLP 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB P HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD HE1 HE2 HE3 CONECT P 4 CA O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO2 1 O2 CONECT HO3 1 O3 END HET NLP 24 HETSYN NLP NORLEUCINE PHOSPHONATE HETNAM NLP (1-AMINO-PENTYL)-PHOSPHONIC ACID FORMUL NLP C5 H14 N1 O3 P1 RESIDUE NLQ 25 CONECT OXT 2 C HO CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA C6 H CONECT C6 3 N O4 C7 CONECT O4 1 C6 CONECT C7 4 C6 H71 H72 H73 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG NE2 OE1 CONECT NE2 3 CD HE21 HE22 CONECT OE1 1 CD CONECT HO 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 END HET NLQ 25 HETSYN NLQ N-ACETYL-L-GLUTAMINE HETNAM NLQ N~2~-ACETYL-L-GLUTAMINE FORMUL NLQ C7 H12 N2 O4 RESIDUE NLT 59 CONECT N 3 C1 CA HN CONECT C1 3 N OL C2 CONECT OL 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 OH CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT OH 2 CZ HOH CONECT C 3 CA O O2 CONECT O 2 C HO CONECT O2 1 C CONECT HN 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HOH 1 OH CONECT HO 1 O END HET NLT 59 HETSYN NLT (S)-N-(DODECANOYL)-2-AMINO-3-(4-HYDROXYPHENYL)-PROPANOI HETSYN 2 NLT C ACID, N-LAURYL-L-TYROSINE, N-LAUROYL-L-TYROSINE HETNAM NLT N-DODECANOYL-L-TYROSINE FORMUL NLT C21 H33 N1 O4 RESIDUE NLX 49 CONECT O1 2 C3 HO11 CONECT O2 2 C4 C5 CONECT O3 1 C6 CONECT O4 2 C14 HO41 CONECT N1 4 C9 C16 C17 C20 CONECT C1 3 C2 C11 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 O1 C2 C4 CONECT C4 3 O2 C3 C12 CONECT C5 4 O2 C6 C13 H51 CONECT C6 3 O3 C5 C7 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C14 H81 H82 CONECT C9 4 N1 C10 C14 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C1 C10 C12 CONECT C12 3 C4 C11 C13 CONECT C13 4 C5 C12 C14 C15 CONECT C14 4 O4 C8 C9 C13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT C17 4 N1 C18 H171 H172 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 H191 H192 CONECT C20 4 N1 H201 H202 H203 CONECT HO11 1 O1 CONECT HO41 1 O4 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET NLX 49 HETSYN NLX N-METHYLNALOXONIUM HETNAM NLX (5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2 HETNAM 2 NLX -PROPENYL)-MORPHINANIUM FORMUL NLX C20 H24 N1 O4 1+ RESIDUE NM1 82 CONECT N01 3 S02 C07 C08 CONECT S02 4 N01 N03 O15 O40 CONECT N03 3 S02 C04 C23 CONECT C04 4 N03 C05 C41 H04 CONECT C05 4 C04 C06 O30 H05 CONECT C06 4 C05 C07 O31 H06 CONECT C07 4 N01 C06 C32 H07 CONECT C08 4 N01 C09 H081 H082 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C51 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT O15 1 S02 CONECT O16 2 C17 C41 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N03 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C05 HO3 CONECT O31 2 C06 HO1 CONECT C32 4 C07 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 1 S02 CONECT C41 4 C04 O16 H411 H412 CONECT C51 3 C11 O52 N53 CONECT O52 1 C51 CONECT N53 3 C51 C54 H53 CONECT C54 4 N53 H541 H542 H543 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO3 1 O30 CONECT HO1 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H53 1 N53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET NM1 82 HETSYN NM1 AHA047 HETNAM NM1 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETH HETNAM 2 NM1 YL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMI HETNAM 3 NM1 DE FORMUL NM1 C34 H37 N3 O7 S1 RESIDUE NMA 41 CONECT C4 3 C4A C5 C3 CONECT C4A 4 C4 N H4A1 H4A2 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 H5A1 H5A2 CONECT C5 3 C4 C5A C6 CONECT N1 2 C6 C2 CONECT C6 3 C5 N1 H6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C4 C2 O3 CONECT O3 2 C3 HO3 CONECT N 3 C4A C8 HN CONECT C8 4 N C7 C9 C10 CONECT C7 3 C8 O7 O8 CONECT O7 1 C7 CONECT O8 2 C7 HO8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT HN 1 N CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET NMA 41 HETSYN NMA N-PYRIDOXYL-2-METHYLALANINE-5-PHOSPHATE HETNAM NMA N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL HETNAM 2 NMA METHYL]-2-METHYLALANINE FORMUL NMA C12 H19 N2 O7 P1 RESIDUE NMB 75 CONECT N01 3 S02 C07 C08 CONECT S02 4 N01 N03 O15 O40 CONECT N03 3 S02 C04 C23 CONECT C04 4 N03 C05 C41 H04 CONECT C05 4 C04 C06 O30 H05 CONECT C06 4 C05 C07 O31 H06 CONECT C07 4 N01 C06 C32 H07 CONECT C08 4 N01 C09 H081 H082 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT O15 1 S02 CONECT O16 2 C17 C41 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N03 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C05 HO3 CONECT O31 2 C06 HO1 CONECT C32 4 C07 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 1 S02 CONECT C41 4 C04 O16 H411 H412 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO3 1 O30 CONECT HO1 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 END HET NMB 75 HETNAM NMB 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THI HETNAM 2 NMB ADIAZEPANE-4,5-DIOL FORMUL NMB C32 H34 N2 O6 S1 RESIDUE NMC 20 CONECT N 3 CA CN H CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N CX1 HCN1 HCN2 CONECT CX1 4 CN CX2 CX3 HCX1 CONECT CX2 4 CX1 CX3 HC21 HC22 CONECT CX3 4 CX1 CX2 HC31 HC32 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCX1 1 CX1 CONECT HC21 1 CX2 CONECT HC22 1 CX2 CONECT HC31 1 CX3 CONECT HC32 1 CX3 CONECT HXT 1 OXT END HET NMC 20 HETNAM NMC N-CYCLOPROPYLMETHYL GLYCINE FORMUL NMC C6 H11 N1 O2 RESIDUE NMD 72 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' N2' C1' H2' CONECT N2' 3 C2' C7B HN2' CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A C11 H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C11 4 N6A C1 H111 H112 CONECT C1 3 C11 C9 C2 CONECT C9 3 C1 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C2 3 C1 C3 H2 CONECT C10 3 C9 C5 C4 CONECT C5 3 C6 C10 H5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C10 C3 H4 CONECT C7B 3 N2' O7B C6B CONECT O7B 1 C7B CONECT C6B 3 C7B C5B C1B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B O2M C3B CONECT O2M 2 C4B C2M CONECT C2M 4 O2M H2M1 H2M2 H2M3 CONECT C3B 3 C4B C2B H3B CONECT C1B 3 C6B C2B H1B CONECT C2B 3 C3B C1B O1M CONECT O1M 2 C2B C1M CONECT C1M 4 O1M H1M1 H1M2 H1M3 CONECT O5' 2 C5' HO5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT H2A 1 C2A CONECT H111 1 C11 CONECT H112 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5B 1 C5B CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3B 1 C3B CONECT H1B 1 C1B CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HO5' 1 O5' END HET NMD 72 HETNAM NMD N-NAPHTHALEN-1-YLMETHYL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'- HETNAM 2 NMD DEOXY-ADENOSINE FORMUL NMD C30 H30 N6 O6 RESIDUE NME 7 CONECT N 3 C HN1 HN2 CONECT C 4 N H1 H2 H3 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C END HET NME 7 HETNAM NME METHYLAMINE FORMUL NME C1 H5 N1 RESIDUE NMG 15 CONECT CG 3 CD O1 O2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HH2 CONECT O1 2 CG HO1 CONECT O2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH2 1 NH2 CONECT HO1 1 O1 END HET NMG 15 HETSYN NMG N-[AMINO(IMINO)METHYL]GLYCINE HETNAM NMG GUANIDINO ACETATE FORMUL NMG C3 H7 N3 O2 RESIDUE NMH 27 CONECT C7 4 C6 HC71 HC72 HC73 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 C4 HC51 HC52 CONECT C4 4 C5 C3 HC41 HC42 CONECT C3 4 C4 C2 HC31 HC32 CONECT C2 4 C3 C1 N HC2 CONECT C1 4 C2 HC11 HC12 HC13 CONECT N 3 C2 C HN' CONECT C 3 N O HC' CONECT O 1 C CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC2 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HN' 1 N CONECT HC' 1 C END HET NMH 27 HETNAM NMH (R)-N-(1-METHYL-HEXYL)-FORMAMIDE FORMUL NMH C8 H17 N1 O1 RESIDUE NML 12 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C3 HN3 CONECT C3 4 N3 H31 H32 H33 CONECT HN3 1 N3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET NML 12 HETNAM NML N-METHYLACETAMIDE FORMUL NML C3 H7 N1 O1 RESIDUE NMN 38 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5R CONECT O1P 2 P H1PO CONECT O2P 2 P H2PO CONECT O5R 2 P C5R CONECT C5R 4 O5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R H4RC CONECT O4R 2 C4R C1R CONECT C3R 4 C4R O3R C2R H3RC CONECT O3R 2 C3R H3RO CONECT C2R 4 C3R O2R C1R H2RC CONECT O2R 2 C2R H2RO CONECT C1R 4 O4R C2R N1 H1RC CONECT N1 3 C1R C2 C6 CONECT C2 3 N1 C3 HC2 CONECT C3 3 C2 C7 C4 CONECT C7 3 C3 O7 N7 CONECT O7 1 C7 CONECT N7 3 C7 HN71 HN72 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 N1 C5 HC6 CONECT H1PO 1 O1P CONECT H2PO 1 O2P CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H4RC 1 C4R CONECT H3RC 1 C3R CONECT H3RO 1 O3R CONECT H2RC 1 C2R CONECT H2RO 1 O2R CONECT H1RC 1 C1R CONECT HC2 1 C2 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET NMN 38 HETSYN NMN NICOTINAMIDE MONONUCLEOTIDE HETNAM NMN BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE FORMUL NMN C11 H16 N2 O8 P1 1+ RESIDUE NMO 2 CONECT N 1 O CONECT O 1 N END HET NMO 2 HETNAM NMO NITROGEN MONOXIDE FORMUL NMO N1 O1 RESIDUE NMP 59 CONECT S27 2 C26 H27 CONECT C26 4 S27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 N23 H241 H242 CONECT N23 3 C24 C20 H23 CONECT C20 3 N23 O21 C19 CONECT O21 1 C20 CONECT C19 4 C20 C22 N18 H19 CONECT C22 4 C19 H221 H222 H223 CONECT N18 3 C19 C16 H18 CONECT C16 3 N18 O17 C15 CONECT O17 1 C16 CONECT C15 4 C16 N14 H151 H152 CONECT N14 3 C15 C6 H14 CONECT C6 3 N14 O7 C5 CONECT O7 1 C6 CONECT C5 4 C6 N4 C8 H5 CONECT N4 3 C5 C2 H4 CONECT C2 3 N4 N3 N1 CONECT N3 3 C2 H31 H32 CONECT N1 2 C2 H1 CONECT C8 4 C5 C9 C13 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C8 C12 H131 H132 CONECT H27 1 S27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 N23 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H18 1 N18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 N14 CONECT H5 1 C5 CONECT H4 1 N4 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET NMP 59 HETNAM NMP 2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO HETNAM 2 NMP ]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE FORMUL NMP C17 H32 N6 O3 S1 RESIDUE NMQ 39 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 CA3 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N2 CONECT N2 3 C2 O2A O2B CONECT O2A 1 N2 CONECT O2B 1 N2 CONECT CA3 4 NA3 HA31 HA32 HA33 CONECT HOB2 1 OB2 CONECT HOA2 1 OA1 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 END HET NMQ 39 HETNAM NMQ N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM HETNAM 2 NMQ TRIFLUORIDE FORMUL NMQ C9 H13 Be1 F3 N2 O9 P2 1- RESIDUE NMS 47 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' O6' H2' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT O6' 2 C2' C7' CONECT C7' 4 O6' C8' H7'1 H7'2 CONECT C8' 3 C7' O8' N9' CONECT O8' 1 C8' CONECT N9' 3 C8' C10 H9' CONECT C10 4 N9' H101 H102 H103 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H9' 1 N9' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HOP3 1 OP3 END HET NMS 47 HETNAM NMS 1-(O2-(2-METHYLAMINO-2-OXO-ETHYL)-O5-HYDROXYPHOSPHINYL- HETNAM 2 NMS BETA-D-RIBOFURANOSYL)THYMINE FORMUL NMS C13 H20 N3 O10 P1 RESIDUE NMT 46 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' O6' H2' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT O6' 2 C2' C7' CONECT C7' 4 O6' N8' O7' H7' CONECT N8' 3 C7' C9' H8' CONECT C9' 4 N8' H9'1 H9'2 H9'3 CONECT O7' 2 C7' H1 CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H7' 1 C7' CONECT H8' 1 N8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H1 1 O7' END HET NMT 46 HETNAM NMT 1-(O2-(METHYLCARBAMOYL)-O5-HYDROXYPHOSPHINYL-BETA-D-RIB HETNAM 2 NMT OFURANOSYL)THYMINE FORMUL NMT C12 H20 N3 O10 P1 RESIDUE NMU 11 CONECT C1 3 O2 N3 N4 CONECT O2 1 C1 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C1 C5 HN4 CONECT C5 4 N4 H51 H52 H53 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET NMU 11 HETNAM NMU N-METHYLUREA FORMUL NMU C2 H6 N2 O1 RESIDUE NMX 88 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1I H21 H22 CONECT C1I 4 C2P N1I HI11 HI12 CONECT N1I 3 C1I O1I O2I CONECT O1I 1 N1I CONECT O2I 1 N1I CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HI11 1 C1I CONECT HI12 1 C1I END HET NMX 88 HETNAM NMX NITROMETHYLDETHIA COENZYME A FORMUL NMX C22 H37 N8 O18 P3 RESIDUE NMY 88 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C10 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 N6 H61 H62 CONECT C7 4 N7 C12 C8 H7 CONECT N7 3 C7 H71 H72 CONECT C12 4 C7 C11 O12 H12 CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 C13 CONECT C10 4 O1 C11 C9 H10 CONECT C9 4 C10 N9 C8 H9 CONECT N9 3 C9 H91 H92 CONECT C8 4 C7 C9 H81 H82 CONECT C13 4 O11 C14 O16 H13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 C16 O18 H15 CONECT C16 4 C15 O16 C17 H16 CONECT O16 2 C13 C16 CONECT C17 4 C16 O17 H171 H172 CONECT C21 4 C20 C22 O21 H21 CONECT C20 4 C21 C19 O20 H20 CONECT C19 4 C20 C18 N23 H19 CONECT C18 4 C19 O18 O22 H18 CONECT O18 2 C15 C18 CONECT C22 4 C21 O22 C23 H22 CONECT O22 2 C18 C22 CONECT C23 4 C22 N19 H231 H232 CONECT N6 3 C6 HN61 HN62 CONECT O14 2 C14 HO41 CONECT O20 2 C20 HO22 CONECT O21 2 C21 HO21 CONECT O17 2 C17 H17 CONECT O12 2 C12 HO12 CONECT N19 3 C23 H191 H192 CONECT N23 3 C19 HN31 HN32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H91 1 N9 CONECT H92 1 N9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HO41 1 O14 CONECT HO22 1 O20 CONECT HO21 1 O21 CONECT H17 1 O17 CONECT HO12 1 O12 CONECT H191 1 N19 CONECT H192 1 N19 CONECT HN31 1 N23 CONECT HN32 1 N23 END HET NMY 88 HETSYN NMY MYCIFRADIN; NEOMAS; PIMAVECORT; VONAMYCIN HETNAM NMY NEOMYCIN FORMUL NMY C23 H46 N6 O13 RESIDUE NN1 56 CONECT C4 3 C6 C7 O3 CONECT C5 4 S1 H51 H52 H53 CONECT C6 3 C4 C9 CL1 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C10 3 C8 C9 F1 CONECT C15 4 C20 N4 C16 H15 CONECT C17 4 C16 C18 H171 H172 CONECT C20 4 C15 C21 C19 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C24 C23 S1 CONECT C24 4 C22 C16 H241 H242 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 O3 C14 CONECT C3 4 C2 H31 H32 H33 CONECT O3 2 C4 C2 CONECT C14 3 C2 O1 N4 CONECT O1 1 C14 CONECT N4 3 C15 C14 HN4 CONECT C16 4 C15 C17 C24 H16 CONECT C18 4 C17 C19 C23 H18 CONECT C19 4 C20 C18 H191 H192 CONECT C23 4 C22 C18 H231 H232 CONECT S1 4 C5 C22 O2 O4 CONECT O2 1 S1 CONECT O4 1 S1 CONECT C9 3 C6 C10 H9 CONECT CL1 1 C6 CONECT F1 1 C10 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H9 1 C9 END HET NN1 56 HETNAM NN1 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7 HETNAM 2 NN1 S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE FORMUL NN1 C21 H27 Cl1 F1 N1 O4 S1 RESIDUE NN2 48 CONECT C4 3 C5 C9 S10 CONECT C5 3 C4 C6 N3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N3 2 C5 C2 CONECT F21 1 C15 CONECT C15 3 F21 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C22 C18 CONECT C22 3 C19 O23 C1 CONECT O23 2 C22 HO23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 N14 CONECT N14 3 C18 C24 C27 CONECT C24 4 N14 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C30 C29 H26 CONECT C30 4 C26 C29 H301 H302 CONECT C29 4 C26 C30 H291 H292 CONECT C27 3 N14 O28 C1 CONECT O28 1 C27 CONECT C1 3 C22 C27 C2 CONECT C2 3 N3 C1 N11 CONECT N11 3 C2 S10 HN11 CONECT S10 4 C4 N11 O13 O12 CONECT O13 1 S10 CONECT O12 1 S10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H20 1 C20 CONECT HO23 1 O23 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN11 1 N11 END HET NN2 48 HETNAM NN2 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHI HETNAM 2 NN2 ADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE FORMUL NN2 C21 H18 F1 N3 O4 S1 RESIDUE NN3 54 CONECT C4 4 C5 C7 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C11 3 C10 C12 N14 CONECT C7 4 C4 H71 H72 H73 CONECT C8 3 O27 C1 N14 CONECT C10 3 C11 C15 S9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 S9 C16 CONECT C3 4 C4 C2 H31 H32 CONECT O27 1 C8 CONECT C1 4 C6 C8 C2 H1 CONECT C2 4 C3 C1 H21A H22A CONECT N14 3 C11 C8 C22 CONECT C22 4 N14 C24 C23 H22 CONECT C24 4 C22 H241 H242 H243 CONECT C23 4 C22 H231 H232 H233 CONECT C15 3 C10 O26 O25 CONECT O26 1 C15 CONECT O25 2 C15 HO25 CONECT S9 2 C10 C13 CONECT C16 3 C13 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H12 1 C12 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO25 1 O25 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET NN3 54 HETNAM NN3 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}- HETNAM 2 NN3 5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID FORMUL NN3 C22 H27 N1 O3 S1 RESIDUE NN4 58 CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C5 C1 H61 H62 CONECT C7 4 C10 C1 H71 H72 CONECT C8 4 C10 C3 H81 H82 CONECT C10 4 C7 C8 C9 H10 CONECT C15 3 O17 N11 C16 CONECT C20 4 C16 H201 H202 H203 CONECT C21 3 C22 C26 O18 CONECT C22 3 C21 C23 H22 CONECT C24 3 C25 O27 C23 CONECT C26 3 C21 C25 H26 CONECT C28 4 O27 H281 H282 H283 CONECT O17 1 C15 CONECT N11 3 C15 C9 HN11 CONECT C9 4 C5 C10 N11 H9 CONECT C3 4 C4 C8 C2 H3 CONECT C2 4 C3 C1 H21 H22A CONECT C1 4 C6 C7 C2 C12 CONECT C12 3 C1 O14 N13 CONECT O14 1 C12 CONECT N13 3 C12 H131 H132 CONECT C16 4 C15 C20 C19 O18 CONECT C19 4 C16 H191 H192 H193 CONECT O18 2 C21 C16 CONECT C25 3 C24 C26 H25 CONECT O27 2 C24 C28 CONECT C23 3 C22 C24 H23 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN11 1 N11 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H25 1 C25 CONECT H23 1 C23 END HET NN4 58 HETNAM NN4 (1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPA HETNAM 2 NN4 NOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE FORMUL NN4 C22 H30 N2 O4 RESIDUE NND 51 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H6C1 H6C2 CONECT C5 4 C6 C4 N1 H5 CONECT C4 4 C5 O4 C31 H4 CONECT O4 2 C4 HA CONECT O3 2 C31 H3 CONECT C2 4 O2 C1 C31 H2 CONECT O2 2 C2 HB CONECT N1 3 C5 C8 C1 CONECT C8 4 N1 C7 H8C1 H8C2 CONECT C7 4 C8 C9 H7C1 H7C2 CONECT C1 4 C2 N1 H1C1 H1C2 CONECT C9 4 C7 C10 H9C1 H9C2 CONECT C10 4 C9 C14 H101 H102 CONECT C14 4 C10 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C16 4 C11 H161 H162 H163 CONECT C11 4 C12 C16 H111 H112 CONECT C31 4 C4 O3 C2 H31 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H31 1 C31 CONECT H3 1 O3 CONECT H2 1 C2 CONECT HB 1 O2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET NND 51 HETSYN NND N-NONYL-DEOXYNOJIRIMYCIN HETNAM NND (2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5 HETNAM 2 NND -TRIOL FORMUL NND C15 H31 N1 O4 RESIDUE NNG 37 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT P7 4 C8 N2 O71 O72 CONECT C8 4 P7 H81 H82 H83 CONECT N2 3 C2 P7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O71 1 P7 CONECT O72 2 P7 HO72 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO72 1 O72 CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET NNG 37 HETSYN NNG N-ACETYLPHOSPHONOAMIDATE-D-GLUCOSAMINE-6-PHOSPHATE HETNAM NNG 2-DEOXY-2-{[(S)-HYDROXY(METHYL)PHOSPHORYL]AMINO}-6-O-PH HETNAM 2 NNG OSPHONO-ALPHA-D-GLUCOPYRANOSE FORMUL NNG C7 H17 N1 O10 P2 RESIDUE NNH 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB ND HG2 HG3 CONECT ND 3 CG CE HD CONECT CE 3 ND NH1 NH2 CONECT NH1 3 CE OH1 HH1 CONECT NH2 2 CE HH2 CONECT OH1 2 NH1 HO1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 ND CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HO1 1 OH1 CONECT HXT 1 OXT END HET NNH 24 HETNAM NNH NOR-N-OMEGA-HYDROXY-L-ARGININE FORMUL NNH C5 H12 N4 O3 RESIDUE NNO 16 CONECT N1 3 C2 C6 O3 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 O4 CONECT C7 3 C3 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT O4 2 C6 HO4 CONECT O3 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET NNO 16 HETNAM NNO 6-HYDROXYISONICOTINIC ACID N-OXIDE FORMUL NNO C6 H5 N1 O4 RESIDUE NNR 33 CONECT O2R 2 C2R HO2R CONECT C2R 4 O2R C3R C1R H2R CONECT C3R 4 C2R O3R C4R H3R CONECT O3R 2 C3R HO3R CONECT C4R 4 C3R C5R O4R H4R CONECT C5R 4 C4R O5R H5R1 H5R2 CONECT O5R 2 C5R HO5R CONECT O4R 2 C4R C1R CONECT C1R 4 C2R O4R N1 H1R CONECT N1 3 C1R C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C7 CONECT C7 3 C3 O7 N7 CONECT O7 1 C7 CONECT N7 3 C7 HN71 HN72 CONECT HO2R 1 O2R CONECT H2R 1 C2R CONECT H3R 1 C3R CONECT HO3R 1 O3R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HO5R 1 O5R CONECT H1R 1 C1R CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET NNR 33 HETSYN NNR 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium HETNAM NNR Nicotinamide riboside FORMUL NNR C11 H15 N2 O5 1+ RESIDUE NNS 20 CONECT C 4 C7 H11 H12 H13 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O C5 CONECT O 2 C4 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 C7 H1 CONECT C7 3 C N O1 CONECT O1 1 C7 CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 N END HET NNS 20 HETSYN NNS PARACETAMOL HETNAM NNS 4-ACETYL-AMINOPHENOL FORMUL NNS C8 H9 N1 O2 RESIDUE NO 2 CONECT N 1 O CONECT O 1 N END HET NO 2 HETNAM NO NITROGEN OXIDE FORMUL NO N1 O1 RESIDUE NO2 3 CONECT N 2 O1 O2 CONECT O1 1 N CONECT O2 1 N END HET NO2 3 HETNAM NO2 NITRITE ION FORMUL NO2 N1 O2 1- RESIDUE NO3 4 CONECT N 3 O1 O2 O3 CONECT O1 1 N CONECT O2 1 N CONECT O3 1 N END HET NO3 4 HETNAM NO3 NITRATE ION FORMUL NO3 N1 O3 1- RESIDUE NOA 25 CONECT C 3 CA O OXT CONECT CA 4 C O1 HA1 HA2 CONECT C1 3 C2 C1A O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1A H8 CONECT C1A 3 C1 C4A C8 CONECT O 1 C CONECT OXT 2 C HXT CONECT O1 2 CA C1 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HXT 1 OXT END HET NOA 25 HETNAM NOA NAPHTHYLOXYACETIC ACID FORMUL NOA C12 H10 O3 RESIDUE NOC 34 CONECT C6' 4 O6' C4' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT C5' 4 C4' C1' H5'1 H5'2 CONECT C4' 4 C6' C5' C3' HC4' CONECT C3' 4 C4' O3' C2' HC3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' HC2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C5' C2' N9 HC1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HC4' 1 C4' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC1' 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC2 1 C2 END HET NOC 34 HETSYN NOC NEPLANOCIN HETNAM NOC 3-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-CYCLOPENTANE-1,2 HETNAM 2 NOC -DIOL FORMUL NOC C11 H15 N5 O3 RESIDUE NOD 75 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT N3' 3 C3' C53 HN3' CONECT O16 2 C63 H16 CONECT C63 4 O16 C53 H631 H632 CONECT C53 4 N3' C63 H531 H532 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HN3' 1 N3' CONECT H16 1 O16 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H531 1 C53 CONECT H532 1 C53 END HET NOD 75 HETNAM NOD N-ETHYLHYDROXY-DOXORUBICIN FORMUL NOD C29 H33 N1 O12 RESIDUE NOE 9 CONECT C1 4 C2 N HC11 HC12 CONECT C2 4 C1 HC21 HC22 HC23 CONECT N 2 C1 O1 CONECT O1 1 N CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC23 1 C2 END HET NOE 9 HETNAM NOE NITROSOETHANE FORMUL NOE C2 H5 N1 O1 RESIDUE NOG 51 CONECT C1 4 C2 C10 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 4 C1 C5 C9 H10C CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O17 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT C20 2 C17 C21 CONECT C21 2 C20 H21C CONECT O3 1 C3 CONECT O17 2 C17 H17O CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10C 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21C 1 C21 CONECT H17O 1 O17 END HET NOG 51 HETSYN NOG NORGESTREL HETNAM NOG 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN- HETNAM 2 NOG 3-ONE FORMUL NOG C21 H28 O2 RESIDUE NOJ 24 CONECT C1 4 C2 N5 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C1 C5 HN5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET NOJ 24 HETNAM NOJ 1-DEOXYNOJIRIMYCIN FORMUL NOJ C6 H13 N1 O4 RESIDUE NOL 93 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C13 4 C2 O15 H131 H132 CONECT O15 2 C13 C17 CONECT C17 3 O15 N19 O89 CONECT N19 3 C17 C21 HN19 CONECT C21 4 N19 C23 C75 H21 CONECT C23 3 C21 N25 O73 CONECT N25 3 C23 C27 HN25 CONECT C27 4 N25 C29 C58 H27 CONECT C29 3 C27 N31 O56 CONECT N31 3 C29 C33 HN31 CONECT C33 4 N31 C35 C41 H33 CONECT C35 4 C33 O39 H351 H352 CONECT O39 2 C35 HO39 CONECT C41 4 C33 C43 H411 H412 CONECT C43 4 C41 C45 C51 H43 CONECT C45 4 C43 C47 H451 H452 CONECT C47 4 C45 N49 H471 H472 CONECT N49 3 C47 C51 HN49 CONECT C51 3 C43 N49 O54 CONECT O54 1 C51 CONECT O56 1 C29 CONECT C58 4 C27 C60 H581 H582 CONECT C60 4 C58 C62 C66 H60 CONECT C62 4 C60 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 4 C60 C65 H661 H662 CONECT O73 1 C23 CONECT C75 4 C21 C77 O79 H75 CONECT C77 4 C75 H771 H772 H773 CONECT O79 2 C75 C81 CONECT C81 4 O79 C83 C85 C87 CONECT C83 4 C81 H831 H832 H833 CONECT C85 4 C81 H851 H852 H853 CONECT C87 4 C81 H871 H872 H873 CONECT O89 1 C17 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT HN31 1 N31 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HO39 1 O39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN49 1 N49 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H60 1 C60 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H75 1 C75 CONECT H771 1 C77 CONECT H772 1 C77 CONECT H773 1 C77 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H851 1 C85 CONECT H852 1 C85 CONECT H853 1 C85 CONECT H871 1 C87 CONECT H872 1 C87 CONECT H873 1 C87 END HET NOL 93 HETNAM NOL N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYC HETNAM 2 NOL LOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL HETNAM 3 NOL ]METHYL}ETHYL]-L-ALANINAMIDE FORMUL NOL C32 H50 N4 O7 RESIDUE NOM 34 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O2 CONECT C6 3 C1 C5 HC6 CONECT C10 3 C3 C9 O4 CONECT C9 3 C10 C8 C13 CONECT C8 3 C9 C7 C11 CONECT C7 3 C4 C8 O3 CONECT O3 1 C7 CONECT O4 1 C10 CONECT O2 2 C5 HO2 CONECT C13 4 C9 C14 O6 HC13 CONECT C14 4 C13 O1 C15 HC14 CONECT O1 2 C14 C11 CONECT C11 4 C8 O1 C12 HC11 CONECT C12 4 C11 H121 H122 H123 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O5 O6 CONECT O5 1 C16 CONECT O6 2 C13 C16 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HO2 1 O2 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 END HET NOM 34 HETSYN NOM NANAOMYCIN D HETNAM NOM 7-HYDROXY-5-METHYL-3,3A,5,11B-TETRAHYDRO-1,4-DIOXA-CYCL HETNAM 2 NOM OPENTA[A]ANTHRACENE-2,6,11-TRIONE FORMUL NOM C16 H12 O6 RESIDUE NON 32 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT O1 1 C1 CONECT O2 2 C1 CM CONECT CM 4 O2 HM1 HM2 HM3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET NON 32 HETNAM NON METHYL NONANOATE (ESTER) FORMUL NON C10 H20 O2 RESIDUE NOP 27 CONECT N1 3 O1 C2 C6 CONECT O1 1 N1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 O4A H4A CONECT O4A 1 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET NOP 27 HETNAM NOP PYRIDOXAL-5'-PHOSPHATE-N-OXIDE FORMUL NOP C8 H10 N1 O7 P1 RESIDUE NOQ 50 CONECT C2 3 C3 C6 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 C2 C7 H6 CONECT C7 3 C5 C6 S8 CONECT O1 2 C3 C44 CONECT C11 4 N10 C20 H111 H112 CONECT N10 3 C11 C18 HN10 CONECT C18 3 N10 O19 C12 CONECT O19 1 C18 CONECT C12 4 C18 C16 C13 H12 CONECT C16 4 C12 C17 H161 H162 CONECT C17 4 C16 C15 H171 H172 CONECT C15 4 C17 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C12 C14 C30 H13 CONECT C30 4 C13 S8 H301 H302 CONECT S8 4 C7 C30 O9 O41 CONECT O9 1 S8 CONECT O41 1 S8 CONECT C44 4 O1 H441 H442 H443 CONECT C20 4 C11 N21 H201 H202 CONECT N21 3 C20 H211 H212 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 END HET NOQ 50 HETNAM NOQ (1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL] HETNAM 2 NOQ METHYL}CYCLOHEXANECARBOXAMIDE FORMUL NOQ C17 H26 N2 O4 S1 RESIDUE NOR 42 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 4 CG CE2 HD21 HD22 CONECT CE1 4 CD1 CZ HE11 HE12 CONECT CE2 4 CD2 CZ HE21 HE22 CONECT CZ 4 CE1 CE2 HZ1 HZ2 CONECT CH 4 CA OH C HC CONECT OH 2 CH HH CONECT C 3 CH O1 O2 CONECT O1 1 C CONECT O2 2 C CM CONECT CM 4 O2 CM1 CM2 HM CONECT CM1 4 CM HM11 HM12 HM13 CONECT CM2 4 CM HM21 HM22 HM23 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HC 1 CH CONECT HH 1 OH CONECT HM 1 CM CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET NOR 42 HETNAM NOR CYCLOHEXYL-NORSTATINE FORMUL NOR C13 H25 N1 O3 RESIDUE NOS 31 CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 HO6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H2 1 C2 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET NOS 31 HETNAM NOS INOSINE FORMUL NOS C10 H12 N4 O5 RESIDUE NOV 80 CONECT C1 4 O1 H11A H12 H13 CONECT O1 2 C1 C27 CONECT N1 3 C12 HN11 HN12 CONECT C12 3 N1 O4 O5 CONECT O4 1 C12 CONECT O5 2 C12 C28 CONECT C27 4 O1 C28 C31 H27 CONECT C28 4 O5 C27 C29 H28 CONECT C29 4 C28 O6 C30 H29 CONECT O6 2 C29 HO6 CONECT C30 4 C29 O7 O8 H30 CONECT O7 2 C30 C31 CONECT C31 4 C27 O7 C23 C26 CONECT C23 4 C31 H231 H232 H233 CONECT C26 4 C31 H261 H262 H263 CONECT O8 2 C30 C3 CONECT C3 3 O8 C4 C11 CONECT C4 3 C3 C2 C5 CONECT C2 4 C4 H21A H22 H23 CONECT C5 3 C4 C9 O10 CONECT C9 3 C5 C10 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C3 C10 H11 CONECT O10 2 C5 C6 CONECT C6 3 O10 O11 C7 CONECT O11 1 C6 CONECT C7 3 C6 C8 N2 CONECT C8 3 C9 C7 O9 CONECT O9 2 C8 HO9 CONECT N2 3 C7 C13 HN2 CONECT C13 3 N2 O2 C14 CONECT O2 1 C13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 O3 C18 CONECT O3 2 C17 HO3 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C16 C21 H201 H202 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 C25 CONECT C24 4 C22 H241 H242 H243 CONECT C25 4 C22 H251 H252 H253 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO6 1 O6 CONECT H30 1 C30 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO9 1 O9 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT HO3 1 O3 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET NOV 80 HETNAM NOV NOVOBIOCIN FORMUL NOV C31 H36 N2 O11 RESIDUE NOX 50 CONECT N1 4 C2 C6 O7 C8 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT O7 1 N1 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C13 C17 HN6 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 HO3 CONECT O24 1 C22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN6 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO3 1 O23 END HET NOX 50 HETNAM NOX N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE FORMUL NOX C18 H26 N2 O4 RESIDUE NOY 24 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 N O2 H12 CONECT N 3 C2 C7 H CONECT C7 4 N C5 H7C1 H7C2 CONECT C5 4 C4 C7 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O2 2 C2 H22 CONECT O6 2 C6 H6C3 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HB 1 O3 CONECT H 1 N CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 O6 CONECT H12 1 C2 CONECT H22 1 O2 END HET NOY 24 HETNAM NOY (2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL FORMUL NOY C6 H13 N1 O4 RESIDUE NP 40 CONECT C1' 3 C2' C6' C1 CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO4' CONECT C5' 3 C4' N5' C6' CONECT N5' 3 C5' ON1 ON2 CONECT ON1 1 N5' CONECT ON2 1 N5' CONECT C6' 3 C1' C5' H6' CONECT C1 4 C1' C2 H11 H12 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O3 O4 CONECT O3 1 C9 CONECT O4 2 C9 HO4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO4' 1 O4' CONECT H6' 1 C6' CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN3 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO4 1 O4 END HET NP 40 HETNAM NP 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID FORMUL NP C14 H18 N2 O6 RESIDUE NP1 30 CONECT NZ 3 CA HNZ1 HNZ2 CONECT CA 4 NZ CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB NE HG1 HG2 CONECT NE 3 CG CD HNE CONECT CD 3 NE CE1 CE2 CONECT CE1 3 CD CR1 HE1 CONECT CE2 3 CD NO2 CR2 CONECT NO2 3 CE2 OC1 OC2 CONECT OC1 1 NO2 CONECT OC2 1 NO2 CONECT CR1 3 CE1 CZ HR1 CONECT CR2 3 CE2 CZ HR2 CONECT CZ 3 CR1 CR2 CM CONECT CM 4 CZ HM1 HM2 HM3 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HNE 1 NE CONECT HE1 1 CE1 CONECT HR1 1 CR1 CONECT HR2 1 CR2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET NP1 30 HETNAM NP1 N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE FORMUL NP1 C10 H15 N3 O2 RESIDUE NP2 27 CONECT NZ 3 CA HNZ1 HNZ2 CONECT CA 4 NZ CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB NE HG1 HG2 CONECT NE 3 CG CD HNE CONECT CD 3 NE CE1 CE2 CONECT CE1 3 CD CR1 HE1 CONECT CE2 3 CD NO2 CR2 CONECT NO2 3 CE2 OC1 OC2 CONECT OC1 1 NO2 CONECT OC2 1 NO2 CONECT CR1 3 CE1 CZ HR1 CONECT CR2 3 CE2 CZ HR2 CONECT CZ 3 CR1 CR2 HZ CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HNE 1 NE CONECT HE1 1 CE1 CONECT HR1 1 CR1 CONECT HR2 1 CR2 CONECT HZ 1 CZ END HET NP2 27 HETNAM NP2 N-(3-AMINOPROPYL)-2-NITROBENZENAMINE FORMUL NP2 C9 H13 N3 O2 RESIDUE NP3 33 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C5 C2 CONECT C5 3 N1 C4 H5 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C5 C3 H4 CONECT N3 3 C3 ON1 ON2 CONECT ON1 1 N3 CONECT ON2 1 N3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H3T 1 O3' END HET NP3 33 HETNAM NP3 1-[2-DEOXY-RIBOFURANOSYL]-1H-[3-NITRO-PYRROL]-5'-PHOSPH HETNAM 2 NP3 ATE FORMUL NP3 C9 H13 N2 O8 P1 RESIDUE NP4 39 CONECT C1 3 C2 O10 O1 CONECT C2 3 C1 C3 C7 CONECT O10 2 C1 C16 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 O10 C15 H161 H162 CONECT O1 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 O3 CONECT HA 1 O4 END HET NP4 39 HETNAM NP4 (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BEN HETNAM 2 NP4 ZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE FORMUL NP4 C16 H17 Cl1 O5 RESIDUE NP5 39 CONECT C1 3 O10 C2 O1 CONECT O10 2 C1 C16 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 O10 C15 H161 H162 CONECT O1 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 O3 CONECT HA 1 O4 END HET NP5 39 HETNAM NP5 (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BEN HETNAM 2 NP5 ZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE FORMUL NP5 C16 H17 Cl1 O5 RESIDUE NPA 21 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O4 O5 CONECT N1 3 C3 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT O3 2 C4 HO3 CONECT O4 1 C8 CONECT O5 2 C8 HO5 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET NPA 21 HETNAM NPA 2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID FORMUL NPA C8 H7 N1 O5 RESIDUE NPB 18 CONECT B 3 OB1 OB2 CP1 CONECT OB1 2 B HO11 CONECT OB2 2 B HO21 CONECT CP1 3 B CP2 CP6 CONECT CP2 3 CP1 CP3 HC21 CONECT CP3 3 CP2 NT CP4 CONECT NT 3 CP3 O1 O2 CONECT O1 1 NT CONECT O2 1 NT CONECT CP4 3 CP3 CP5 HC41 CONECT CP5 3 CP4 CP6 HC51 CONECT CP6 3 CP1 CP5 HC61 CONECT HO11 1 OB1 CONECT HO21 1 OB2 CONECT HC21 1 CP2 CONECT HC41 1 CP4 CONECT HC51 1 CP5 CONECT HC61 1 CP6 END HET NPB 18 HETNAM NPB 3-NITROPHENYLBORONIC ACID FORMUL NPB C6 H6 B1 N1 O4 RESIDUE NPC 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 O3A O3B CONECT O3A 1 N3 CONECT O3B 1 N3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O15 O16 CONECT O15 1 C15 CONECT O16 1 C15 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET NPC 39 HETNAM NPC 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID HETNAM 2 NPC ANION FORMUL NPC C14 H17 N2 O6 1- RESIDUE NPD 29 CONECT CN 4 CA HCN1 HCN2 HCN3 CONECT CA 4 CN CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CE1 3 CD1 CZ1 HE11 CONECT CZ1 3 CE1 CE2 HZ11 CONECT CE2 3 CZ1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ21 CONECT CH2 3 CZ2 CZ3 HH21 CONECT CZ3 3 CH2 CE3 HZ31 CONECT CE3 3 CZ3 CD2 HE31 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O HC CONECT O 1 C CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HE11 1 CE1 CONECT HZ11 1 CZ1 CONECT HZ21 1 CZ2 CONECT HH21 1 CH2 CONECT HZ31 1 CZ3 CONECT HE31 1 CE3 CONECT HC 1 C END HET NPD 29 HETNAM NPD 2-METHYL-3-NAPHTHALEN-1-YL-PROPIONALDEHYDE FORMUL NPD C14 H14 O1 RESIDUE NPE 33 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 O1N O2N CONECT O1N 1 N1 CONECT O2N 1 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O3P CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3P 2 C4 P CONECT P 4 O3P O1P O2P C7 CONECT O1P 1 P CONECT O2P 1 P CONECT C7 4 P C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O1 O2 CONECT O1 1 C11 CONECT O2 2 C11 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO2 1 O2 END HET NPE 33 HETNAM NPE 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID FORMUL NPE C11 H13 N1 O7 P1 1- RESIDUE NPF 35 CONECT C1 3 C2 C6 O1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT N6 3 C6 O6A O6B CONECT O6A 1 N6 CONECT O6B 1 N6 CONECT O1' 2 C1 C1' CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O5' 2 C1' C5' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT HO'4 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET NPF 35 HETNAM NPF ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE FORMUL NPF C12 H15 N1 O7 RESIDUE NPG 31 CONECT O61 1 C6 CONECT O62 2 C6 H62 CONECT C6 3 O61 O62 C5 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT O31 1 C3 CONECT C3 3 C4 O31 N1 CONECT N1 3 C3 C1 HN1 CONECT O11 1 C2 CONECT O12 2 C2 H12 CONECT C2 3 O11 O12 C1 CONECT C1 4 N1 C2 CG H1 CONECT CG 3 C1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H62 1 O62 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N1 CONECT H12 1 O12 CONECT H1 1 C1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET NPG 31 HETNAM NPG N-SUCCINYL PHENYLGLYCINE FORMUL NPG C12 H13 N1 O5 RESIDUE NPH 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 3 CD OZ NZ CONECT OZ 1 CE CONECT NZ 3 CE C6 HZ CONECT C6 3 NZ C5 C6A CONECT C5 3 C6 C4A H5 CONECT C6A 3 C6 C10 C7 CONECT C4A 3 C5 C4 C1A CONECT C10 3 C6A C1A N10 CONECT C7 3 C6A C8 H7 CONECT C4 3 C4A C3 H4 CONECT C1A 3 C4A C10 N1 CONECT N10 2 C10 C9 CONECT C8 3 C7 C9 H8 CONECT C3 3 C4 C2 H3 CONECT N1 2 C1A C2 CONECT C9 3 N10 C8 H9 CONECT C2 3 C3 N1 HC2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HZ 1 NZ CONECT H5 1 C5 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H9 1 C9 CONECT HC2 1 C2 CONECT HXT 1 OXT END HET NPH 41 HETNAM NPH CYSTEINE-METHYLENE-CARBAMOYL-1,10-PHENANTHROLINE FORMUL NPH C17 H16 N4 O3 S1 RESIDUE NPI 25 CONECT C2 4 C3 C1 N2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C1 3 C2 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HOC CONECT N2 3 C2 HN21 HN22 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOC 1 O12 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO 1 O72 END HET NPI 25 HETNAM NPI 2-AMINOPIMELIC ACID FORMUL NPI C7 H13 N1 O4 RESIDUE NPJ 57 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1A 2 C1A C4B CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 O1A C3B C5B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O1B 2 C1B C4C CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 3 C2C C6C N1C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 O1B C3C C5C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 C1C C5C H6C CONECT N1C 3 C1C O2C O3C CONECT O2C 1 N1C CONECT O3C 1 N1C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H5C 1 C5C CONECT H6C 1 C6C END HET NPJ 57 HETSYN NPJ P-NITROPHENYL MALTOSIDE HETNAM NPJ 4-NITROPHENYL 4-O-ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GALACT HETNAM 2 NPJ OPYRANOSIDE FORMUL NPJ C18 H25 N1 O13 RESIDUE NPL 33 CONECT N1 3 C1 C2 C6 CONECT C1 4 N1 H11 H12 H13 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H21 H22 H23 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4 H41 H42 CONECT N4 3 C4A HN41 HN42 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H51 H52 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C6 3 N1 C5 H6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2A CONECT H22 1 C2A CONECT H23 1 C2A CONECT HO3 1 O3 CONECT H41 1 C4A CONECT H42 1 C4A CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5A CONECT H52 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H6 1 C6 END HET NPL 33 HETNAM NPL N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5-PHOSPHATE FORMUL NPL C9 H16 N2 O5 P1 1+ RESIDUE NPM 49 CONECT N11 2 C1A C1E CONECT N12 2 C1F C1G CONECT N13 2 C1Q C1T CONECT N14 2 C1U C1Y CONECT C1A 3 N11 C1B H1A CONECT C1B 3 C1A C1C H1B CONECT C1C 3 C1B C1D H1C CONECT C1D 3 C1C C1E H1D CONECT C1E 3 N11 C1D C1F CONECT C1F 3 N12 C1E H1F CONECT C1G 3 N12 C1H C1L CONECT C1H 3 C1G C1I H1H CONECT C1I 3 C1H C1J H1I CONECT C1J 3 C1I C1K C1M CONECT C1K 3 C1J C1L H1K CONECT C1L 3 C1G C1K H1L CONECT C1M 4 C1J C1N H1M1 H1M2 CONECT C1N 3 C1M C1O C1S CONECT C1O 3 C1N C1P H1O CONECT C1P 3 C1O C1Q H1P CONECT C1Q 3 N13 C1P C1R CONECT C1R 3 C1Q C1S H1R CONECT C1S 3 C1N C1R H1S CONECT C1T 3 N13 C1U H1T CONECT C1U 3 N14 C1T C1V CONECT C1V 3 C1U C1W H1V CONECT C1W 3 C1V C1X H1W CONECT C1X 3 C1W C1Y H1X CONECT C1Y 3 N14 C1X H1Y CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1D 1 C1D CONECT H1F 1 C1F CONECT H1H 1 C1H CONECT H1I 1 C1I CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1O 1 C1O CONECT H1P 1 C1P CONECT H1R 1 C1R CONECT H1S 1 C1S CONECT H1T 1 C1T CONECT H1V 1 C1V CONECT H1W 1 C1W CONECT H1X 1 C1X CONECT H1Y 1 C1Y END HET NPM 49 HETSYN NPM 1,1-BIS(N-(4-PHENYL)-2-PYRIDYLCABOXALDIMINE)METHANE HETNAM NPM N-[(1E)-PYRIDIN-2-YLMETHYLENE]-N-[4-(4-{[(1E)-PYRIDIN-2 HETNAM 2 NPM -YLMETHYLENE]AMINO}BENZYL)PHENYL]AMINE FORMUL NPM C25 H20 N4 RESIDUE NPN 12 CONECT C 1 N CONECT N 2 C C1 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET NPN 12 HETNAM NPN N-PROPYL ISOCYANIDE FORMUL NPN C4 H7 N1 RESIDUE NPO 15 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 OH CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT OH 2 C4 HO CONECT N1 3 C1 O2 O3 CONECT O2 1 N1 CONECT O3 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO 1 OH END HET NPO 15 HETNAM NPO P-NITROPHENOL FORMUL NPO C6 H5 N1 O3 RESIDUE NPP 55 CONECT N1 3 O1 C2 C6 CONECT O1 1 N1 CONECT C2 4 N1 CM1 CM2 C3 CONECT CM1 4 C2 HM11 HM12 HM13 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N2 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 CM3 CM4 CONECT CM3 4 C6 HM31 HM32 HM33 CONECT CM4 4 C6 HM41 HM42 HM43 CONECT N2 3 C4 C7 HN2 CONECT C7 3 N2 C8 C12 CONECT C8 3 C7 N3 C9 CONECT N3 3 C8 O2 O3 CONECT O2 1 N3 CONECT O3 1 N3 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N4 C11 CONECT N4 3 C10 O4 O5 CONECT O4 1 N4 CONECT O5 1 N4 CONECT C11 3 C10 C12 N5 CONECT C12 3 C7 C11 H12 CONECT N5 3 C11 C13 HN5 CONECT C13 4 N5 C14 H131 H132 CONECT C14 4 C13 N6 H141 H142 CONECT N6 3 C14 HN61 HN62 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN5 1 N5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET NPP 55 HETNAM NPP N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1 HETNAM 2 NPP -OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE FORMUL NPP C17 H27 N6 O5 1- RESIDUE NPR 31 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 N12 CONECT N3 2 C2 C4 CONECT C4 3 N3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 N7 C11 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C13 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 H10 CONECT C11 3 C6 N10 N12 CONECT N12 3 C2 C11 H12 CONECT C13 4 C8 O14 C15 H13 CONECT O14 2 C13 H14 CONECT C15 4 C13 O16 C17 H15 CONECT O16 2 C15 H16 CONECT C17 4 C15 O18 H171 H172 CONECT O18 2 C17 H18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 O18 END HET NPR 31 HETSYN NPR 7,8-DIHYDRONEOPTERIN HETNAM NPR 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PT HETNAM 2 NPR ERIDINONE FORMUL NPR C9 H13 N5 O4 RESIDUE NPT 19 CONECT N 3 C1 HN1 HN2 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT C5 4 C2 H51 H52 H53 CONECT HN1 1 N CONECT HN2 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET NPT 19 HETNAM NPT NEOPENTYLAMINE FORMUL NPT C5 H13 N1 RESIDUE NPY 18 CONECT C1 3 C2 C8A H11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET NPY 18 HETNAM NPY NAPHTHALENE FORMUL NPY C10 H8 RESIDUE NQ 19 CONECT OAB 1 CAK CONECT CAK 3 OAB CAM CAI CONECT CAM 3 CAK CAG CAL CONECT CAG 3 CAM CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAL HAF CONECT CAL 3 CAM CAF CAJ CONECT CAJ 3 CAL OAA CAH CONECT OAA 1 CAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAK CAH OAC CONECT OAC 2 CAI HAC CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAC 1 OAC END HET NQ 19 HETSYN NQ 2-HYDROXY-1,4-NAPHTHOQUINONE HETNAM NQ 2-HYDROXYNAPHTHOQUINONE FORMUL NQ C10 H6 O3 RESIDUE NQG 83 CONECT CAA 4 CAS HAA1 HAA2 HAA3 CONECT CAS 4 CAA OBE HAS1 HAS2 CONECT OBE 2 CAS CBL CONECT CBL 3 OBE OAK CBT CONECT OAK 1 CBL CONECT CBT 4 CBL CBS HBT1 HBT2 CONECT CBS 4 CBT OAL CBK HBS CONECT OAL 2 CBS HOAL CONECT CBK 3 CBS OAJ N CONECT OAJ 1 CBK CONECT N 3 CBK CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAT HB1 HB2 CONECT CAT 4 CB CAM HAT1 HAT2 CONECT CAM 2 CAT NAC CONECT NAC 1 CAM CONECT C 3 CA O NBA CONECT O 1 C CONECT NBA 3 C CBQ HNBA CONECT CBQ 4 NBA CAX CBJ HBQ CONECT CAX 4 CBQ CAU HAX1 HAX2 CONECT CAU 4 CAX CAV HAU1 HAU2 CONECT CAV 4 CAU NAZ HAV1 HAV2 CONECT NAZ 3 CAV CBG HNAZ CONECT CBG 3 NAZ NAE NAD CONECT NAE 3 CBG HAE1 HAE2 CONECT NAD 2 CBG HNAD CONECT CBJ 3 CBQ OAI NBB CONECT OAI 1 CBJ CONECT NBB 3 CBJ CBR HNBB CONECT CBR 4 NBB CBH CAY HBR CONECT CBH 3 CBR OAG NAF CONECT OAG 1 CBH CONECT NAF 3 CBH HAF1 HAF2 CONECT CAY 4 CBR CBM HAY1 HAY2 CONECT CBM 3 CAY CBO CAR CONECT CBO 3 CBM CAQ CBN CONECT CAQ 3 CBO CAO HAQ CONECT CAO 3 CAQ CAN HAO CONECT CAN 3 CAO CAP HAN CONECT CAP 3 CAN CBN HAP CONECT CBN 3 CBO CAP NBD CONECT NBD 3 CBN CAR HNBD CONECT CAR 3 CBM NBD HAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBS 1 CBS CONECT HOAL 1 OAL CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HNBA 1 NBA CONECT HBQ 1 CBQ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HNAZ 1 NAZ CONECT HAE1 1 NAE CONECT HAE2 1 NAE CONECT HNAD 1 NAD CONECT HNBB 1 NBB CONECT HBR 1 CBR CONECT HAF1 1 NAF CONECT HAF2 1 NAF CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HNBD 1 NBD CONECT HAR 1 CAR END HET NQG 83 HETNAM NQG 5-AZANYLIDYNE-N-[(2S)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL] HETNAM 2 NQG -L-NORVALYL-L-ARGINYL-L-TRYPTOPHANAMIDE FORMUL NQG C28 H39 N9 O7 RESIDUE NQI 83 CONECT CAB 4 CAS HAB1 HAB2 HAB3 CONECT CAS 4 CAB OBD HAS1 HAS2 CONECT OBD 2 CAS CBK CONECT CBK 3 OBD OAK CBS CONECT OAK 1 CBK CONECT CBS 4 CBK CBR HBS1 HBS2 CONECT CBR 4 CBS OAL CBJ HBR CONECT OAL 2 CBR HOAL CONECT CBJ 3 CBR OAJ N CONECT OAJ 1 CBJ CONECT N 3 CBJ CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAM HB1 HB2 CONECT CAM 3 CB CAA HAM CONECT CAA 3 CAM HAA1 HAA2 CONECT C 3 CA O NAZ CONECT O 1 C CONECT NAZ 3 C CBP HNAZ CONECT CBP 4 NAZ CAW CBI HBP CONECT CAW 4 CBP CAT HAW1 HAW2 CONECT CAT 4 CAW CAU HAT1 HAT2 CONECT CAU 4 CAT NAY HAU1 HAU2 CONECT NAY 3 CAU CBF HNAY CONECT CBF 3 NAY NAE NAD CONECT NAE 2 CBF HNAE CONECT NAD 3 CBF HAD1 HAD2 CONECT CBI 3 CBP OAI NBB CONECT OAI 1 CBI CONECT NBB 3 CBI CBQ HNBB CONECT CBQ 4 NBB CBG CAX HBQ CONECT CBG 3 CBQ OAG NAF CONECT OAG 1 CBG CONECT NAF 3 CBG HAF1 HAF2 CONECT CAX 4 CBQ CBL HAX1 HAX2 CONECT CBL 3 CAX CBN CAR CONECT CBN 3 CBL CAQ CBM CONECT CAQ 3 CBN CAO HAQ CONECT CAO 3 CAQ CAN HAO CONECT CAN 3 CAO CAP HAN CONECT CAP 3 CAN CBM HAP CONECT CBM 3 CBN CAP NBC CONECT NBC 3 CBM CAR HNBC CONECT CAR 3 CBL NBC HAR CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBR 1 CBR CONECT HOAL 1 OAL CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAM 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HNAZ 1 NAZ CONECT HBP 1 CBP CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HNAY 1 NAY CONECT HNAE 1 NAE CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HNBB 1 NBB CONECT HBQ 1 CBQ CONECT HAF1 1 NAF CONECT HAF2 1 NAF CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HNBC 1 NBC CONECT HAR 1 CAR END HET NQI 83 HETNAM NQI N~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]AM HETNAM 2 NQI INO}PENT-4-ENOYL]-L-ARGINYL-L-TRYPTOPHANAMIDE FORMUL NQI C28 H40 N8 O7 RESIDUE NR2 39 CONECT S1 4 N24 O23 O22 C2 CONECT N24 3 S1 H241 H242 CONECT O23 1 S1 CONECT O22 1 S1 CONECT C2 3 S1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 N8 C4 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 O13 N10 CONECT O13 1 C9 CONECT N10 3 C9 S11 H10 CONECT S11 4 N10 O15 O14 C12 CONECT O15 1 S11 CONECT O14 1 S11 CONECT C12 3 S11 C20 C16 CONECT C20 3 C12 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C21 C17 CONECT C21 4 C18 H211 H212 H213 CONECT C17 3 C18 C16 H17 CONECT C16 3 C12 C17 H16 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H4 1 C4 CONECT H3 1 C3 END HET NR2 39 HETNAM NR2 N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBE HETNAM 2 NR2 NZENESULFONAMIDE FORMUL NR2 C14 H15 N3 O5 S2 RESIDUE NRB 83 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O1 C27 H3 CONECT O1 2 C3 C4 CONECT C4 3 O1 O2 C5 CONECT O2 1 C4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 3 C5 O3 C8 CONECT O3 1 C7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 4 C8 O4 C19 H10 CONECT O4 2 C10 C11 CONECT C11 4 O4 O5 C18 H11 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 N1 C18 H15 CONECT N1 3 C15 C16 C17 CONECT C16 4 N1 H161 H162 H163 CONECT C17 4 N1 H171 H172 H173 CONECT C18 4 C11 C15 O6 H18 CONECT O6 2 C18 H6 CONECT C19 4 C10 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C22 O7 C25 CONECT O7 1 C24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 4 C3 C26 C28 H27 CONECT C28 4 C27 H281 H282 H283 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H6 1 O6 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET NRB 83 HETNAM NRB NARBOMYCIN FORMUL NRB C28 H47 N1 O7 RESIDUE NRG 28 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ N1 HNH1 CONECT NH2 2 CZ HNH2 CONECT C 3 CA OA1 OA2 CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT N1 3 NH1 O2 O3 CONECT O2 1 N1 CONECT O3 1 N1 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HOA2 1 OA2 END HET NRG 28 HETSYN NRG NNA HETNAM NRG N-OMEGA-NITRO-L-ARGININE FORMUL NRG C6 H13 N5 O4 RESIDUE NRI 24 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' C6' H4' CONECT C3' 4 C2' C4' O3' H3' CONECT C6' 4 C4' N1' H6'1 H6'2 CONECT N1' 3 C2' C6' HN'1 CONECT O3' 2 C3' HO'3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN'1 1 N1' CONECT HO'3 1 O3' END HET NRI 24 HETNAM NRI PHOSPHORIC ACID MONO-(4-HYDROXY-PYRROLIDIN-3-YLMETHYL) HETNAM 2 NRI ESTER FORMUL NRI C5 H12 N1 O5 P1 RESIDUE NRQ 48 CONECT N1 2 CA1 C4 CONECT CA1 3 N1 CB1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 SD1 HG11 HG12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 O C3 CONECT O 1 C CONECT SD1 2 CG1 CE3 CONECT CE3 4 SD1 HE31 HE32 HE33 CONECT C3 4 C H31 H32 H33 CONECT C4 3 N1 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 H51 H52 H53 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HE33 1 CE3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET NRQ 48 HETSYN NRQ CHROMOPHORE (MET-TYR-GLY) HETNAM NRQ [(4R,5R)-2-[(1S)-1-AMINO-3-(METHYLSULFANYL)PROPYL]-5-HY HETNAM 2 NRQ DROXY-4-(4-HYDROXYBENZYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL] HETNAM 3 NRQ ACETALDEHYDE FORMUL NRQ C19 H21 N3 O4 S1 RESIDUE NRT 30 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C4' 4 O4' C2' C60 H4' CONECT O4' 2 C4' C14 CONECT C3' 4 C2' C14 H3'1 H3'2 CONECT C2' 4 C4' C3' H2'1 H2'2 CONECT N9 3 C4 C8 H9 CONECT N3 2 C2 C4 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 C60 CONECT C60 4 C4' O6 H601 H602 CONECT C14 4 O4' C3' H141 H142 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H9 1 N9 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 END HET NRT 30 HETNAM NRT 6-(TETRAHYDRO-2-FURANYLMETHOXY)-9H-PURIN-2-AMINE FORMUL NRT C10 H13 N5 O2 RESIDUE NRU 25 CONECT N1 4 RU HN11 HN1 HN12 CONECT N4 4 RU HN4 HN41 HN42 CONECT N5 4 RU HN5 HN51 HN52 CONECT N2 4 RU HN2 HN21 HN22 CONECT N3 4 RU HN3 HN31 HN32 CONECT N6 4 RU HN6 HN61 HN62 CONECT HN11 1 N1 CONECT HN1 1 N1 CONECT HN12 1 N1 CONECT HN4 1 N4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN2 1 N2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN6 1 N6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET NRU 25 HETSYN NRU HEXAAMINORUTHENIUM HETNAM NRU RUTHENIUM (III) HEXAAMINE ION FORMUL NRU H18 N6 Ru1 3+ RESIDUE NS1 102 CONECT C1 4 CM1 CM2 C2 H1 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 C8 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H271 H272 H273 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C33 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 CM3 CM4 H36 CONECT CM3 4 C36 HM31 HM32 HM33 CONECT CM4 4 C36 HM41 HM42 HM43 CONECT H1 1 C1 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET NS1 102 HETNAM NS1 DIHYDRO-NEUROSPORENE FORMUL NS1 C40 H62 RESIDUE NS5 102 CONECT C1 4 CM1 CM2 C2 H1 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 C8 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H271 H272 H273 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C33 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 CM3 CM4 H36 CONECT CM3 4 C36 HM31 HM32 HM33 CONECT CM4 4 C36 HM41 HM42 HM43 CONECT H1 1 C1 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET NS5 102 HETNAM NS5 DIHYDRO-NEUROSPORENE FORMUL NS5 C40 H62 RESIDUE NSA 19 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT C1 4 CL1 CL2 C2 H1 CONECT C2 3 C1 O1 N1 CONECT O1 1 C2 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 H8 CONECT N1 3 C2 C3 HN1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C8 N1 C4 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H4 1 C4 END HET NSA 19 HETNAM NSA 2,2-DICHLORO-N-PHENYL-ACETAMIDE FORMUL NSA C8 H7 Cl2 N1 O1 RESIDUE NSB 27 CONECT O50 2 S8 H50 CONECT S8 4 O50 O46 O48 C6 CONECT O46 1 S8 CONECT O48 1 S8 CONECT C6 4 S8 C4 H61 H62 CONECT C4 4 C6 C2 H41 H42 CONECT C2 4 C4 N1 H21 H22 CONECT N1 4 C2 C20 C18 C16 CONECT C20 4 N1 H201 H202 H203 CONECT C18 4 N1 H181 H182 H183 CONECT C16 4 N1 H161 H162 H163 CONECT H50 1 O50 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET NSB 27 HETNAM NSB N,N,N-TRIMETHYL-3-SULFOPROPAN-1-AMINIUM FORMUL NSB C6 H16 N1 O3 S1 1+ RESIDUE NSC 48 CONECT C12 3 C3 C11 H12 CONECT C3 3 C12 C2 C4 CONECT C2 3 C3 N1 C7 CONECT N1 3 C2 HN11 HN12 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C8 N5 CONECT C8 4 C6 H81 H82 H83 CONECT N5 2 C6 C4 CONECT C4 3 C3 N5 C9 CONECT C9 3 C4 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 N13 CONECT N13 3 C11 C14 H13 CONECT C14 3 N13 O28 N15 CONECT O28 1 C14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C27 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C24 C19 CONECT C24 3 C18 N25 C23 CONECT N25 3 C24 H251 H252 CONECT C23 3 C24 C21 H23 CONECT C21 3 C23 C20 N22 CONECT C20 4 C21 H201 H202 H203 CONECT N22 2 C21 C19 CONECT C19 3 C18 N22 C26 CONECT C26 3 C19 C27 H26 CONECT C27 3 C16 C26 H27 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 N13 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H23 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H26 1 C26 CONECT H27 1 C27 END HET NSC 48 HETNAM NSC N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA FORMUL NSC C21 H20 N6 O1 RESIDUE NSI 63 CONECT O52 1 S48 CONECT S48 4 O52 O50 C51 N17 CONECT O50 1 S48 CONECT C51 3 S48 C55 C54 CONECT C55 3 C51 C56 H55 CONECT C56 3 C55 C53 H56 CONECT C53 3 C56 C57 H53 CONECT C57 3 C53 C54 H57 CONECT C54 3 C51 C57 H54 CONECT N17 3 S48 C15 HN17 CONECT C15 3 N17 O16 C13 CONECT O16 1 C15 CONECT C13 3 C15 N10 C7 CONECT N10 3 C13 C12 C6 CONECT C12 4 N10 C34 H121 H122 CONECT C34 3 C12 C37 C36 CONECT C37 3 C34 C38 H37 CONECT C38 3 C37 C35 H38 CONECT C36 3 C34 C39 H36 CONECT C39 3 C36 C43 C35 CONECT C43 4 C39 F47 F46 F45 CONECT F47 1 C43 CONECT F46 1 C43 CONECT F45 1 C43 CONECT C35 3 C38 C39 H35 CONECT C6 3 N10 C2 C3 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 C4 H5 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 C3 H1 CONECT C7 3 C13 C3 C14 CONECT C3 3 C6 C1 C7 CONECT C14 3 C7 C20 C19 CONECT C20 3 C14 C21 H20 CONECT C21 3 C20 C18 H21 CONECT C19 3 C14 C22 H19 CONECT C22 3 C19 C18 H22 CONECT C18 3 C21 C22 O27 CONECT O27 2 C18 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H57 1 C57 CONECT H54 1 C54 CONECT HN17 1 N17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET NSI 63 HETNAM NSI 3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-(TRIFLUOROM HETNAM 2 NSI ETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE FORMUL NSI C30 H23 F3 N2 O4 S1 RESIDUE NSK 35 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT O3 1 C4 CONECT C4 3 C3 O3 N1 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C7 H5 CONECT C6 3 C5 O4 O5 CONECT O4 1 C6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N2 H101 H102 CONECT N2 3 C10 HN21 HN22 CONECT O5 2 C6 HO5 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO5 1 O5 END HET NSK 35 HETSYN NSK N~2~-(3-CARBOXYPROPANOYL)-L-LYSINE HETNAM NSK N-SUCCINYL LYSINE FORMUL NSK C10 H18 N2 O5 RESIDUE NSM 6 CONECT O1 1 N CONECT N 2 O1 C1 CONECT C1 4 N H11 H12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET NSM 6 HETNAM NSM NITROSOMETHANE FORMUL NSM C1 H3 N1 O1 RESIDUE NSN 25 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 O1 N3 CONECT O1 1 C3 CONECT N1 3 C2 C4 HN1 CONECT C4 4 N1 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O2 O3 CONECT O2 1 C6 CONECT O3 1 C6 CONECT C7 3 C4 N2 O4 CONECT N2 3 C7 HN21 HN22 CONECT O4 1 C7 CONECT N3 3 C3 HN31 HN32 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET NSN 25 HETNAM NSN N~2~-(2-AMINO-1-METHYL-2-OXOETHYLIDENE)ASPARAGINATE FORMUL NSN C7 H11 N3 O4 RESIDUE NSP 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CP HCA1 HCA2 CONECT CP 3 CA CQ1 CQ2 CONECT CQ1 3 CP NR1 HQ1 CONECT CQ2 3 CP NQ2 NR2 CONECT NR1 2 CQ1 CS CONECT NQ2 3 CQ2 HQ21 HQ22 CONECT NR2 2 CQ2 CS CONECT CS 3 NR1 NR2 CS1 CONECT CS1 4 CS HS11 HS12 HS13 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HQ1 1 CQ1 CONECT HQ21 1 NQ2 CONECT HQ22 1 NQ2 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS13 1 CS1 END HET NSP 20 HETNAM NSP 5-(AMINOMETHYL)-2-METHYLPYRIMIDIN-4-AMINE FORMUL NSP C6 H10 N4 RESIDUE NSS 52 CONECT OAX 1 SBE CONECT SBE 4 OAX OAY NAT O5' CONECT OAY 1 SBE CONECT NAT 3 SBE C HAT CONECT C 3 NAT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 4 CA HN1 HN2 HN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT O5' 2 SBE C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HAT 1 NAT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 END HET NSS 52 HETSYN NSS ASN-SA HETNAM NSS 5'-O-[N-(L-ASPARAGINYL)SULFAMOYL]ADENOSINE FORMUL NSS C14 H21 N8 O8 S1 1+ RESIDUE NST 29 CONECT N1 3 C2 S13 HN1 CONECT C2 3 N1 C3 C4 CONECT C3 3 C2 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C7 N2 CONECT C7 3 C5 C6 H7 CONECT N2 3 C6 O1 O2 CONECT S13 4 N1 C15 O16 O17 CONECT C15 3 S13 C18 C19 CONECT O16 1 S13 CONECT O17 1 S13 CONECT C18 3 C15 S20 C21 CONECT C19 3 C15 C22 H19 CONECT S20 2 C18 C22 CONECT C21 3 C18 O23 O24 CONECT C22 3 C19 S20 H22 CONECT O23 2 C21 H23 CONECT O24 1 C21 CONECT O1 1 N2 CONECT O2 1 N2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 O23 END HET NST 29 HETNAM NST 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACI HETNAM 2 NST D FORMUL NST C11 H8 N2 O6 S2 RESIDUE NT 57 CONECT C1 3 N1 N2 N3 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT N3 3 C1 C2 HN3 CONECT C2 4 N3 C3 H21 H22 CONECT C3 3 C2 O1 N4 CONECT O1 1 C3 CONECT N4 3 C3 C4 HN4 CONECT C4 3 N4 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N5 C9 CONECT N5 3 C6 C8 C7 CONECT C8 4 N5 H81 H82 H83 CONECT C7 3 C4 N5 H7 CONECT C9 3 C6 O2 N6 CONECT O2 1 C9 CONECT N6 3 C9 C10 HN6 CONECT C10 3 N6 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N7 C15 CONECT N7 3 C12 C14 C13 CONECT C14 4 N7 H141 H142 H143 CONECT C13 3 C10 N7 H13 CONECT C15 3 C12 O3 N8 CONECT O3 1 C15 CONECT N8 3 C15 C16 HN8 CONECT C16 4 N8 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 N9 N10 CONECT N9 2 C18 HN9 CONECT N10 3 C18 HN01 HN02 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H7 1 C7 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H13 1 C13 CONECT HN8 1 N8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN9 1 N9 CONECT HN01 1 N10 CONECT HN02 1 N10 END HET NT 57 HETNAM NT NETROPSIN FORMUL NT C18 H26 N10 O3 RESIDUE NT1 213 CONECT C10 4 C11 C16 H101 H102 CONECT C11 4 C10 O12 C13 H11 CONECT O12 2 C11 C1C CONECT C13 4 C11 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 H151 H152 H153 CONECT C16 4 C10 O17 C19 H16 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C19 4 C16 O1A C1C H19 CONECT O1A 2 C19 C1B CONECT C1B 4 O1A H1B1 H1B2 H1B3 CONECT C1C 4 O12 C19 O1D H1C CONECT O1D 2 C1C C20 CONECT C20 4 O1D C21 C26 H20 CONECT C21 4 C20 O22 C23 H21 CONECT O22 2 C21 C2C CONECT C23 4 C21 O24 H231 H232 CONECT C26 4 C20 O27 C29 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 H281 H282 H283 CONECT C29 4 C26 O2A C2C H29 CONECT O2A 2 C29 C2B CONECT C2B 4 O2A H2B1 H2B2 H2B3 CONECT C2C 4 O22 C29 O30 H2C CONECT O24 2 C23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT O30 2 C2C C32 CONECT C32 4 O30 C33 C3B H32 CONECT C33 4 C32 O34 C35 H33 CONECT O34 2 C33 C3H CONECT C35 4 C33 O36 H351 H352 CONECT O36 2 C35 S37 CONECT S37 4 O36 O38 O39 O3A CONECT O38 2 S37 H38 CONECT O39 1 S37 CONECT O3A 1 S37 CONECT C3B 4 C32 O3C C3E H3B CONECT O3C 2 C3B C3D CONECT C3D 4 O3C H3D1 H3D2 H3D3 CONECT C3E 4 C3B O3F C3H H3E CONECT O3F 2 C3E C3G CONECT C3G 4 O3F H3G1 H3G2 H3G3 CONECT C3H 4 O34 C3E O3I H3H CONECT O3I 2 C3H C40 CONECT C40 4 O3I C41 C46 H40 CONECT C41 4 C40 O42 C43 H41 CONECT O42 2 C41 C4C CONECT C43 4 C41 O44 O45 H43 CONECT O44 2 C43 H44 CONECT O45 2 C43 H45 CONECT C46 4 C40 O47 C49 H46 CONECT O47 2 C46 C48 CONECT C48 4 O47 H481 H482 H483 CONECT C49 4 C46 O4A C4C H49 CONECT O4A 2 C49 C4B CONECT C4B 4 O4A H4B1 H4B2 H4B3 CONECT C4C 4 O42 C49 O4D H4C CONECT O4D 2 C4C C50 CONECT C50 4 O4D C51 C59 H50 CONECT C51 4 C50 O52 C53 H51 CONECT O52 2 C51 C5L CONECT C53 4 C51 O54 H531 H532 CONECT O54 2 C53 S55 CONECT S55 4 O54 O56 O57 O58 CONECT O56 2 S55 H56 CONECT O57 1 S55 CONECT O58 1 S55 CONECT C59 4 C50 O5A C5F H59 CONECT O5A 2 C59 S5B CONECT S5B 4 O5A O5C O5D O5E CONECT O5C 2 S5B H5C CONECT O5D 1 S5B CONECT O5E 1 S5B CONECT C5F 4 C59 O5G C5L H5F CONECT O5G 2 C5F S5H CONECT S5H 4 O5G O5I O5J O5K CONECT O5I 2 S5H H5I CONECT O5J 1 S5H CONECT O5K 1 S5H CONECT C5L 4 O52 C5F O5M H5L CONECT O5M 2 C5L C60 CONECT C60 4 O5M C61 C66 H60 CONECT C61 4 C60 O62 C63 H61 CONECT O62 2 C61 C6C CONECT C63 4 C61 O64 O65 H63 CONECT O64 2 C63 H64 CONECT O65 2 C63 H65 CONECT C66 4 C60 O67 C69 H66 CONECT O67 2 C66 C68 CONECT C68 4 O67 H681 H682 H683 CONECT C69 4 C66 O6A C6C H69 CONECT O6A 2 C69 C6B CONECT C6B 4 O6A H6B1 H6B2 H6B3 CONECT C6C 4 O62 C69 O6D H6C CONECT O6D 2 C6C C70 CONECT C70 4 O6D C71 C79 H70 CONECT C71 4 C70 O72 C73 H71 CONECT O72 2 C71 C7I CONECT C73 4 C71 O74 H731 H732 CONECT O74 2 C73 S75 CONECT S75 4 O74 O76 O77 O78 CONECT O76 2 S75 H76 CONECT O77 1 S75 CONECT O78 1 S75 CONECT C79 4 C70 O7A C7C H79 CONECT O7A 2 C79 C7B CONECT C7B 4 O7A H7B1 H7B2 H7B3 CONECT C7C 4 C79 O7D C7I H7C CONECT O7D 2 C7C S7E CONECT S7E 4 O7D O7F O7G O7H CONECT O7F 2 S7E H7F CONECT O7G 1 S7E CONECT O7H 1 S7E CONECT C7I 4 O72 C7C H7I1 H7I2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H1C 1 C1C CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 C29 CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2C 1 C2C CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H38 1 O38 CONECT H3B 1 C3B CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3D3 1 C3D CONECT H3E 1 C3E CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3G3 1 C3G CONECT H3H 1 C3H CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 O44 CONECT H45 1 O45 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H49 1 C49 CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H4C 1 C4C CONECT H50 1 C50 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H56 1 O56 CONECT H59 1 C59 CONECT H5C 1 O5C CONECT H5F 1 C5F CONECT H5I 1 O5I CONECT H5L 1 C5L CONECT H60 1 C60 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H64 1 O64 CONECT H65 1 O65 CONECT H66 1 C66 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 CONECT H69 1 C69 CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H6C 1 C6C CONECT H70 1 C70 CONECT H71 1 C71 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H76 1 O76 CONECT H79 1 C79 CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT H7C 1 C7C CONECT H7F 1 O7F CONECT H7I1 1 C7I CONECT H7I2 1 C7I END HET NT1 213 HETNAM NT1 HEPARIN HEPTASACCHARIDE FORMUL NT1 C55 H98 O54 S6 RESIDUE NT2 40 CONECT S81 4 O82 O8Q O8R O8S CONECT O82 2 S81 C83 CONECT C83 4 O82 C84 C8C H83 CONECT C84 4 C83 O85 C86 H84 CONECT O85 2 C84 C8O CONECT C86 4 C84 O87 H861 H862 CONECT O87 2 C86 S88 CONECT C8C 4 C83 O8D C8I H8C CONECT O8D 2 C8C S8E CONECT C8I 4 C8C O8J C8O H8I CONECT O8J 2 C8I S8K CONECT C8O 4 O85 C8I O8P H8O CONECT O8P 2 C8O H8P CONECT S88 4 O87 O8A O8B O89 CONECT O8A 1 S88 CONECT O8B 1 S88 CONECT O89 2 S88 H89 CONECT O8Q 1 S81 CONECT O8R 1 S81 CONECT O8S 2 S81 H8S CONECT S8E 4 O8D O8F O8G O8H CONECT O8F 1 S8E CONECT O8G 1 S8E CONECT O8H 2 S8E H8H CONECT S8K 4 O8J O8L O8M O8N CONECT O8L 1 S8K CONECT O8M 1 S8K CONECT O8N 2 S8K H8N CONECT H83 1 C83 CONECT H84 1 C84 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H8C 1 C8C CONECT H8I 1 C8I CONECT H8O 1 C8O CONECT H8P 1 O8P CONECT H89 1 O89 CONECT H8S 1 O8S CONECT H8H 1 O8H CONECT H8N 1 O8N END HET NT2 40 HETNAM NT2 2,3,4,6-TETRA-O-SULFOHEXOPYRANOSE FORMUL NT2 C6 H12 O18 S4 RESIDUE NTA 22 CONECT N1 3 C6 C10 C2 CONECT C6 4 N1 C7 H61 H62 CONECT C10 4 N1 C11 H101 H102 CONECT C2 4 N1 C3 H21 H22 CONECT C7 3 C6 O8 O9 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT C3 3 C2 O4 O5 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 HO12 CONECT O13 1 C11 CONECT O4 2 C3 HO4 CONECT O5 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO8 1 O8 CONECT HO12 1 O12 CONECT HO4 1 O4 END HET NTA 22 HETNAM NTA NITRILOTRIACETIC ACID FORMUL NTA C6 H9 N1 O6 RESIDUE NTB 16 CONECT N 3 C HN1 HN2 CONECT C 4 N C1 C2 C3 CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT C3 4 C H31 H32 H33 CONECT HN1 1 N CONECT HN2 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET NTB 16 HETNAM NTB TERTIARY-BUTYLAMINE FORMUL NTB C4 H11 N1 RESIDUE NTC 20 CONECT N1 3 O1 O2 C2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HO7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO7 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NTC 20 HETNAM NTC 2-HYDROXY-2-NITROMETHYL SUCCINIC ACID FORMUL NTC C5 H7 N1 O7 RESIDUE NTD 33 CONECT O1 1 C5 CONECT C5 3 O1 C2 C6 CONECT C2 4 C5 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C1 H41 H42 CONECT C1 3 C4 O5 C6 CONECT O5 1 C1 CONECT C6 3 C5 C1 C7 CONECT C7 3 C6 O7 C8 CONECT O7 2 C7 HO7 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C14 C10 CONECT C14 4 C11 F2 F3 F1 CONECT F2 1 C14 CONECT F3 1 C14 CONECT F1 1 C14 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 N CONECT N 3 C9 ON2 ON1 CONECT ON2 1 N CONECT ON1 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO7 1 O7 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 END HET NTD 33 HETNAM NTD 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE} HETNAM 2 NTD CYCLOHEXANE-1,3-DIONE FORMUL NTD C14 H10 F3 N1 O5 RESIDUE NTF 30 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 N1 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 F1 F2 F3 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET NTF 30 HETNAM NTF N-TRIFLURO-ACETYL-BETA-D-GLUCOPYRANOSYLAMINE FORMUL NTF C8 H12 F3 N1 O6 RESIDUE NTH 57 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 H10 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 C20 CONECT C18 4 C13 H181 H182 H183 CONECT C20 3 O17 O20 C22 CONECT O20 1 C20 CONECT C21 4 C22 C23 H221 H222 CONECT C22 4 C20 C21 H211 H212 CONECT C23 3 C21 O23 O24 CONECT O23 1 C23 CONECT O24 2 C23 H24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H221 1 C21 CONECT H222 1 C21 CONECT H211 1 C22 CONECT H212 1 C22 CONECT H24 1 O24 END HET NTH 57 HETNAM NTH SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,1 HETNAM 2 NTH 2,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANT HETNAM 3 NTH HREN-17-YL) ESTER FORMUL NTH C22 H30 O5 RESIDUE NTJ 20 CONECT O1 1 P1 CONECT P1 4 O1 N1 O2 HP1 CONECT N1 3 P1 C2 C1 CONECT C2 4 N1 H2C1 H2C2 H2C3 CONECT C1 4 N1 H1C1 H1C2 H1C3 CONECT O2 2 P1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT HP1 1 P1 END HET NTJ 20 HETNAM NTJ R-ETHYL N,N-DIMETHYLPHOSPHONAMIDATE FORMUL NTJ C4 H12 N1 O2 P1 RESIDUE NTM 17 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C2 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT C8 3 C3 O3 O4 CONECT O3 1 C8 CONECT O4 2 C8 HO4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET NTM 17 HETNAM NTM QUINOLINIC ACID FORMUL NTM C7 H5 N1 O4 RESIDUE NTN 16 CONECT NZ 3 CI1 HZ1 HZ2 CONECT CI1 3 NZ CI2 NI1 CONECT CI2 3 CI1 CI3 CI6 CONECT NI1 2 CI1 H2 CONECT CI3 3 CI2 CI4 H3 CONECT CI4 3 CI3 NI2 H4 CONECT NI2 2 CI4 CI5 CONECT CI5 3 NI2 CI6 H5 CONECT CI6 3 CI2 CI5 H6 CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT H2 1 NI1 CONECT H3 1 CI3 CONECT H4 1 CI4 CONECT H5 1 CI5 CONECT H6 1 CI6 END HET NTN 16 HETNAM NTN ISONICOTINAMIDINE FORMUL NTN C6 H7 N3 RESIDUE NTO 144 CONECT O10 2 C12 HO10 CONECT C12 4 O10 C13 C1B H12 CONECT C13 4 C12 O14 C15 H13 CONECT O14 2 C13 C1K CONECT C15 4 C13 O16 H151 H152 CONECT O16 2 C15 S17 CONECT S17 4 O16 O18 O19 O1A CONECT O18 2 S17 HO18 CONECT O19 1 S17 CONECT O1A 1 S17 CONECT C1B 4 C12 O1C C1E H1B CONECT O1C 2 C1B HO1C CONECT C1E 4 C1B C1K N1F H1E CONECT S1G 4 O1H O1I O1J N1F CONECT O1H 1 S1G CONECT O1I 1 S1G CONECT O1J 2 S1G HO1J CONECT C1K 4 O14 C1E O1L H1K CONECT O1L 2 C1K C20 CONECT C20 4 O1L C21 C26 H20 CONECT C21 4 C20 O22 C23 H21 CONECT O22 2 C21 C2C CONECT C23 3 C21 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT C26 4 C20 O27 C29 H26 CONECT O27 2 C26 HO27 CONECT C29 4 C26 O2A C2C H29 CONECT O2A 2 C29 HO2A CONECT C2C 4 O22 C29 O2D H2C CONECT O2D 2 C2C C30 CONECT C30 4 O2D C31 C39 H30 CONECT C31 4 C30 O32 C33 H31 CONECT O32 2 C31 C3L CONECT C33 4 C31 O34 H331 H332 CONECT O34 2 C33 S35 CONECT S35 4 O34 O36 O37 O38 CONECT O36 1 S35 CONECT O37 2 S35 HO37 CONECT O38 1 S35 CONECT C39 4 C30 O3A C3F H39 CONECT O3A 2 C39 S3B CONECT S3B 4 O3A O3C O3D O3E CONECT O3C 2 S3B HO3C CONECT O3D 1 S3B CONECT O3E 1 S3B CONECT C3F 4 C39 C3L N3G H3F CONECT S3H 4 O3I O3J O3K N3G CONECT O3I 2 S3H HO3I CONECT O3J 1 S3H CONECT O3K 1 S3H CONECT C3L 4 O32 C3F O3M H3L CONECT O3M 2 C3L C40 CONECT C40 4 O3M C41 C46 H40 CONECT C41 4 C40 O42 C43 H41 CONECT O42 2 C41 C4F CONECT C43 3 C41 O44 O45 CONECT O44 2 C43 HO44 CONECT O45 1 C43 CONECT C46 4 C40 O47 C49 H46 CONECT O47 2 C46 HO47 CONECT C49 4 C46 O4A C4F H49 CONECT O4A 2 C49 S4B CONECT S4B 4 O4A O4C O4D O4E CONECT O4C 2 S4B HO4C CONECT O4D 1 S4B CONECT O4E 1 S4B CONECT C4F 4 O42 C49 O4G H4F CONECT O4G 2 C4F C50 CONECT C50 4 O4G C51 C59 H50 CONECT C51 4 C50 O52 C53 H51 CONECT O52 2 C51 C5L CONECT C53 4 C51 O54 H531 H532 CONECT O54 2 C53 S55 CONECT S55 4 O54 O56 O57 O58 CONECT O56 1 S55 CONECT O57 2 S55 HO57 CONECT O58 1 S55 CONECT C59 4 C50 O5A C5F H59 CONECT O5A 2 C59 HO5A CONECT C5F 4 C59 C5L N5G H5F CONECT S5H 4 O5I O5J O5K N5G CONECT O5I 1 S5H CONECT O5J 1 S5H CONECT O5K 2 S5H HO5K CONECT C5L 4 O52 C5F O5M H5L CONECT O5M 2 C5L C5N CONECT C5N 4 O5M H5N1 H5N2 H5N3 CONECT N5G 3 C5F S5H HN5G CONECT N3G 3 C3F S3H HN3G CONECT N1F 3 C1E S1G HN1F CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO18 1 O18 CONECT H1B 1 C1B CONECT HO1C 1 O1C CONECT H1E 1 C1E CONECT HO1J 1 O1J CONECT H1K 1 C1K CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO24 1 O24 CONECT H26 1 C26 CONECT HO27 1 O27 CONECT H29 1 C29 CONECT HO2A 1 O2A CONECT H2C 1 C2C CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HO37 1 O37 CONECT H39 1 C39 CONECT HO3C 1 O3C CONECT H3F 1 C3F CONECT HO3I 1 O3I CONECT H3L 1 C3L CONECT H40 1 C40 CONECT H41 1 C41 CONECT HO44 1 O44 CONECT H46 1 C46 CONECT HO47 1 O47 CONECT H49 1 C49 CONECT HO4C 1 O4C CONECT H4F 1 C4F CONECT H50 1 C50 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HO57 1 O57 CONECT H59 1 C59 CONECT HO5A 1 O5A CONECT H5F 1 C5F CONECT HO5K 1 O5K CONECT H5L 1 C5L CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT H5N3 1 C5N CONECT HN5G 1 N5G CONECT HN3G 1 N3G CONECT HN1F 1 N1F END HET NTO 144 HETNAM NTO TRISULFOAMINO HEPARIN PENTASACCHARIDE FORMUL NTO C31 H53 N3 O49 S8 RESIDUE NTP 160 CONECT O10 2 C11 C12 CONECT C11 4 O10 H111 H112 H113 CONECT C12 4 O10 C13 C1B H12 CONECT C13 4 C12 O14 C15 H13 CONECT O14 2 C13 C1K CONECT C15 4 C13 O16 H151 H152 CONECT O16 2 C15 S17 CONECT S17 4 O16 O18 O19 O1A CONECT O18 2 S17 HO8 CONECT O19 1 S17 CONECT O1A 1 S17 CONECT C1B 4 C12 O1C C1E H1B CONECT O1C 2 C1B C1D CONECT C1D 4 O1C H1D1 H1D2 H1D3 CONECT C1E 4 C1B O1F C1K H1E CONECT O1F 2 C1E S1G CONECT S1G 4 O1F O1H O1I O1J CONECT O1H 1 S1G CONECT O1I 2 S1G HO1 CONECT O1J 1 S1G CONECT C1K 4 O14 C1E O1L H1K CONECT O1L 2 C1K C20 CONECT C20 4 O1L C21 C26 H20 CONECT C21 4 C20 O22 C23 H21 CONECT O22 2 C21 C2C CONECT C23 3 C21 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT C26 4 C20 O27 C29 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 H281 H282 H283 CONECT C29 4 C26 O2A C2C H29 CONECT O2A 2 C29 C2B CONECT C2B 4 O2A H2B1 H2B2 H2B3 CONECT C2C 4 O22 C29 O2D H2C CONECT O2D 2 C2C C30 CONECT C30 4 O2D C31 C39 H30 CONECT C31 4 C30 O32 C33 H31 CONECT O32 2 C31 C3L CONECT C33 4 C31 O34 H331 H332 CONECT O34 2 C33 S35 CONECT S35 4 O34 O36 O37 O38 CONECT O36 1 S35 CONECT O37 2 S35 HO7 CONECT O38 1 S35 CONECT C39 4 C30 O3A C3F H39 CONECT O3A 2 C39 S3B CONECT S3B 4 O3A O3C O3D O3E CONECT O3C 1 S3B CONECT O3D 2 S3B HO3D CONECT O3E 1 S3B CONECT C3F 4 C39 O3G C3L H3F CONECT O3G 2 C3F S3H CONECT S3H 4 O3G O3I O3J O3K CONECT O3I 2 S3H HO3I CONECT O3J 1 S3H CONECT O3K 1 S3H CONECT C3L 4 O32 C3F O3M H3L CONECT O3M 2 C3L C40 CONECT C40 4 O3M C41 C46 H40 CONECT C41 4 C40 O42 C43 H41 CONECT O42 2 C41 C4F CONECT C43 3 C41 O44 O45 CONECT O44 1 C43 CONECT O45 2 C43 H45 CONECT C46 4 C40 O47 C49 H46 CONECT O47 2 C46 C48 CONECT C48 4 O47 H481 H482 H483 CONECT C49 4 C46 O4A C4F H49 CONECT O4A 2 C49 S4B CONECT S4B 4 O4A O4C O4D O4E CONECT O4C 2 S4B HO4 CONECT O4D 1 S4B CONECT O4E 1 S4B CONECT C4F 4 O42 C49 O4G H4F CONECT O4G 2 C4F C50 CONECT C50 4 O4G C51 C59 H50 CONECT C51 4 C50 O52 C53 H51 CONECT O52 2 C51 C5L CONECT C53 4 C51 O54 H531 H532 CONECT O54 2 C53 S55 CONECT S55 4 O54 O56 O57 O58 CONECT O56 1 S55 CONECT O57 1 S55 CONECT O58 2 S55 H58 CONECT C59 4 C50 O5A C5F H59 CONECT O5A 2 C59 S5B CONECT S5B 4 O5A O5C O5D O5E CONECT O5C 1 S5B CONECT O5D 2 S5B HO5D CONECT O5E 1 S5B CONECT C5F 4 C59 O5G C5L H5F CONECT O5G 2 C5F S5H CONECT S5H 4 O5G O5I O5J O5K CONECT O5I 2 S5H HO5I CONECT O5J 1 S5H CONECT O5K 1 S5H CONECT C5L 4 O52 C5F O5M H5L CONECT O5M 2 C5L C5N CONECT C5N 4 O5M H5N1 H5N2 H5N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO8 1 O18 CONECT H1B 1 C1B CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H1D3 1 C1D CONECT H1E 1 C1E CONECT HO1 1 O1I CONECT H1K 1 C1K CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 O25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 C29 CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2C 1 C2C CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HO7 1 O37 CONECT H39 1 C39 CONECT HO3D 1 O3D CONECT H3F 1 C3F CONECT HO3I 1 O3I CONECT H3L 1 C3L CONECT H40 1 C40 CONECT H41 1 C41 CONECT H45 1 O45 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H49 1 C49 CONECT HO4 1 O4C CONECT H4F 1 C4F CONECT H50 1 C50 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H58 1 O58 CONECT H59 1 C59 CONECT HO5D 1 O5D CONECT H5F 1 C5F CONECT HO5I 1 O5I CONECT H5L 1 C5L CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT H5N3 1 C5N END HET NTP 160 HETNAM NTP HEPARIN PENTASACCHARIDE FORMUL NTP C36 H60 O55 S9 RESIDUE NTS 27 CONECT C1 3 C2 C9 S1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 S6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT O11 1 S1 CONECT O12 1 S1 CONECT O13 1 S1 CONECT O31 1 S3 CONECT O32 1 S3 CONECT O33 1 S3 CONECT O61 1 S6 CONECT O62 1 S6 CONECT O63 1 S6 CONECT S1 4 C1 O11 O12 O13 CONECT S3 4 C3 O31 O32 O33 CONECT S6 4 C6 O61 O62 O63 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 END HET NTS 27 HETNAM NTS NAPHTHALENE TRISULFONATE FORMUL NTS C10 H5 O9 S3 3- RESIDUE NTU 62 CONECT C2' 4 S1' H2'1 H2'2 H2'3 CONECT S1' 2 C2' C1' CONECT N1 2 C1' C1 CONECT N2 3 C1' HN21 HN22 CONECT C1' 3 S1' N1 N2 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N3 H141 H142 CONECT C4' 4 S2' H4'1 H4'2 H4'3 CONECT S2' 2 C4' C3' CONECT N3 2 C14 C3' CONECT N4 3 C3' HN41 HN42 CONECT C3' 3 S2' N3 N4 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT HN41 1 N4 CONECT HN42 1 N4 END HET NTU 62 HETNAM NTU N1,N14-BIS((S-METHYL)ISOTHIOUREIDO)TETRADECANE FORMUL NTU C18 H38 N4 S2 RESIDUE NTY 21 CONECT N 3 CA H HN2 CONECT CA 4 N CG C HA CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HXT 1 OXT END HET NTY 21 HETNAM NTY BETA NOR-TYROSINE FORMUL NTY C8 H9 N1 O3 RESIDUE NTZ 24 CONECT C1 3 C2 N1 N21 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N1 3 C1 C5 N17 CONECT N17 2 N1 N18 CONECT N18 2 N17 N21 CONECT N21 2 C1 N18 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NTZ 24 HETNAM NTZ NOJIRIMYCINE TETRAZOLE FORMUL NTZ C6 H10 N4 O4 RESIDUE NU1 21 CONECT C5 3 O5 C4A C6 CONECT O5 2 C5 HO5 CONECT C4A 3 C5 N4 C8A CONECT N4 2 C4A C3 CONECT C3 3 N4 C9 N2 CONECT C9 4 C3 H91 H92 H93 CONECT N2 3 C3 C1 HN2 CONECT C1 3 N2 O1 C8A CONECT O1 1 C1 CONECT C8A 3 C4A C1 C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT HO5 1 O5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET NU1 21 HETSYN NU1 NU1025 HETNAM NU1 8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE FORMUL NU1 C9 H8 N2 O2 RESIDUE NU5 66 CONECT O2 1 S1 CONECT S1 4 O2 O3 C22 C19 CONECT O3 1 S1 CONECT C22 4 S1 C23 H221 H222 CONECT C23 4 C22 N6 H231 H232 CONECT N6 3 C23 C24 HN6 CONECT C24 4 N6 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O4 H261 H262 CONECT O4 2 C26 HO4 CONECT C19 3 S1 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 N2 CONECT C21 3 C16 C20 H21 CONECT C20 3 C19 C21 H20 CONECT N2 3 C16 C2 HN2 CONECT C2 3 N2 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 O6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 HN9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT O6 2 C6 C9 CONECT C9 4 O6 C10 H91 H92 CONECT C10 4 C9 C15 C11 H10 CONECT C15 4 C10 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C10 C12 H111 H112 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN6 1 N6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO4 1 O4 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 END HET NU5 66 HETNAM NU5 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}P HETNAM 2 NU5 HENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL FORMUL NU5 C23 H32 N6 O4 S1 RESIDUE NVA 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG HD1 HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET NVA 19 HETNAM NVA NORVALINE FORMUL NVA C5 H11 N1 O2 RESIDUE NVG 52 CONECT OAC 1 CAV CONECT CAV 3 OAC NAO NBD CONECT NAO 2 CAV CAT CONECT CAT 3 NAO NAA CAF CONECT NAA 3 CAT HAA1 HAA2 CONECT CAF 3 CAT CAG HAF CONECT CAG 3 CAF NBD HAG CONECT NBD 3 CAV CAG CBC CONECT CBC 4 NBD OAS CBA HBC CONECT OAS 2 CBC CBB CONECT CBA 4 CBC OAE CAZ HBA CONECT OAE 2 CBA HAE CONECT CAZ 4 CBA OAD CBB HAZ CONECT OAD 2 CAZ HAD CONECT CBB 4 OAS CAZ CAN HBB CONECT CAN 4 CBB NAQ HAN1 HAN2 CONECT NAQ 3 CAN CAU HAQ CONECT CAU 3 NAQ OAB CAL CONECT OAB 1 CAU CONECT CAL 4 CAU CAM HAL1 HAL2 CONECT CAM 4 CAL CAW HAM1 HAM2 CONECT CAW 3 CAM NAR NAP CONECT NAR 3 CAW CAY HAR CONECT CAY 3 NAR CAK CAX CONECT CAK 3 CAY CAI HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAX HAJ CONECT CAX 3 CAY CAJ NAP CONECT NAP 2 CAW CAX CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HBC 1 CBC CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HAE 1 OAE CONECT HAZ 1 CAZ CONECT HAD 1 OAD CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ 1 NAQ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAR 1 NAR CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET NVG 52 HETNAM NVG 4-AMINO-1-(5-{[3-(1H-BENZIMIDAZOL-2-YL)PROPANOYL]AMINO} HETNAM 2 NVG -5-DEOXY-ALPHA-L-LYXOFURANOSYL)PYRIMIDIN-2(1H)-ONE FORMUL NVG C19 H22 N6 O5 RESIDUE NVI 14 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 3 N1 C7 H6 CONECT C7 3 C6 H71 H72 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET NVI 14 HETNAM NVI 1-VINYLIMIDAZOLE FORMUL NVI C5 H7 N2 1+ RESIDUE NVP 34 CONECT N1 3 CA C2 C15 CONECT CA 4 N1 CB CC HCA CONECT CB 4 CA CC HCB1 HCB2 CONECT CC 4 CA CB HCC1 HCC2 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 CD C7 CONECT CD 4 C6 HCD1 HCD2 HCD3 CONECT C2 3 N1 N3 C7 CONECT C7 3 C6 C2 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 OE C10 CONECT OE 1 C9 CONECT C10 3 C9 C15 C11 CONECT C15 3 N1 C10 N14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C15 C13 CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCD3 1 CD CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET NVP 34 HETSYN NVP NON-NUCLEOSIDE RT INHIBITOR NEVIRAPINE HETNAM NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B: HETNAM 2 NVP 2',3'-E][1,4]DIAZEPIN-6-ONE FORMUL NVP C15 H14 N4 O1 RESIDUE NW1 35 CONECT N1 2 C6 C2 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 C1 CONECT C1 4 O6 C3 H12 H11 CONECT C3 4 C1 C11 C7 H3 CONECT C11 4 C3 C10 H112 H111 CONECT C10 4 C11 C9 H102 H101 CONECT C9 4 C10 C8 H92 H91 CONECT C8 4 C9 C7 H82 H81 CONECT C7 4 C3 C8 H72 H71 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 O8 CONECT O8 1 N7 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 H9N3 H9N2 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 H22 H21 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H3 1 C3 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H9N3 1 N9 CONECT H9N2 1 N9 CONECT H22 1 N2 CONECT H21 1 N2 END HET NW1 35 HETNAM NW1 6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE FORMUL NW1 C11 H17 N5 O2 RESIDUE NWA 31 CONECT N1 4 C2 C8 C9 C10 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C5 4 O7 O8 C6 C4 CONECT O7 2 C5 H7 CONECT O8 2 C5 H8 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C8 4 N1 H8C1 H8C2 H8C3 CONECT C9 4 N1 H9C1 H9C2 H9C3 CONECT C10 4 N1 H101 H102 H103 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H7 1 O7 CONECT H8 1 O8 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H4C1 1 C4 CONECT H4C2 1 C4 END HET NWA 31 HETNAM NWA 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM FORMUL NWA C8 H20 N1 O2 1+ RESIDUE NWB 28 CONECT N1 4 C2 C10 C8 C9 CONECT C2 4 N1 C3 H2C1 HA2 CONECT C3 4 C2 C14 HA1 HB2 CONECT C5 3 O7 C6 C14 CONECT O7 1 C5 CONECT C6 4 C5 H6C1 H6C2 H63 CONECT C10 4 N1 H101 H102 H103 CONECT C8 4 N1 H8C1 H8C2 H8C3 CONECT C14 4 C3 C5 H141 H142 CONECT C9 4 N1 H9C1 H9C2 H9C3 CONECT H2C1 1 C2 CONECT HA2 1 C2 CONECT HA1 1 C3 CONECT HB2 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET NWB 28 HETNAM NWB N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM FORMUL NWB C8 H18 N1 O1 1+ RESIDUE NXA 16 CONECT N 3 CA C1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C HB CONECT CB 4 CA HBC1 HBC2 HBC3 CONECT OD1 2 C1 HD1 CONECT OD2 1 C1 CONECT C1 3 N OD1 OD2 CONECT OXT 1 C CONECT H 1 N CONECT HA 1 CA CONECT HB 1 O CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HBC3 1 CB CONECT HD1 1 OD1 END HET NXA 16 HETNAM NXA N-CARBOXYALANINE FORMUL NXA C4 H7 N1 O4 RESIDUE NXD 50 CONECT C11 4 C10 H111 H112 H113 CONECT C10 3 C11 O10 N5 CONECT O10 1 C10 CONECT N5 3 C10 C5 HN5 CONECT C5 4 N5 C4 C6 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 O2 O6 CONECT C1 3 C2 O1A O1B CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT O2 2 C2 CB CONECT CB 4 O2 HB1 HB2 HB3 CONECT O6 2 C2 C6 CONECT C6 4 C5 O6 C7 H6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 NAB H91 H92 CONECT NAB 3 C9 CAC HAB CONECT CAC 3 NAB OAD CAF CONECT OAD 1 CAC CONECT CAF 3 CAC OAG NAK CONECT OAG 1 CAF CONECT NAK 3 CAF HAK1 HAK2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1A 1 O1A CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HAB 1 NAB CONECT HAK1 1 NAK CONECT HAK2 1 NAK END HET NXD 50 HETSYN NXD ALPHA METHYL -9-(AMINOOXALYL-AMINO)-9-DEOXYNEU5AC, OXAM HETSYN 2 NXD IDO-NEU5AC HETNAM NXD METHYL 5-(ACETYLAMINO)-9-{[AMINO(OXO)ACETYL]AMINO}-3,5, HETNAM 2 NXD 9-TRIDEOXY-D-GLYCERO-ALPHA-D-GLUCO-NON-2-ULOPYRANOSIDON HETNAM 3 NXD IC ACID FORMUL NXD C14 H23 N3 O10 RESIDUE NXN 27 CONECT O17 1 C12 CONECT C12 3 O17 N1 C9 CONECT N1 3 C12 C14 H1 CONECT C14 4 N1 C15 H141 H142 CONECT C15 4 C14 S19 H151 H152 CONECT S19 2 C15 H19 CONECT C9 4 C12 O18 H91 H92 CONECT O18 2 C9 C10 CONECT C10 3 O18 C6 C8 CONECT C6 3 C10 C5 H6 CONECT C5 3 C6 C16 H5 CONECT C8 3 C10 CL4 C11 CONECT CL4 1 C8 CONECT C11 3 C8 C16 H11 CONECT C16 3 C5 C11 CL3 CONECT CL3 1 C16 CONECT H1 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 S19 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H11 1 C11 END HET NXN 27 HETSYN NXN DICA HETNAM NXN 2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE FORMUL NXN C10 H11 Cl2 N1 O2 S1 RESIDUE NYC 43 CONECT C25 4 C23 H251 H252 H253 CONECT C23 4 C25 O24 C22 H23 CONECT O24 2 C23 H24 CONECT C22 4 C23 N26 C14 H22 CONECT N26 3 C22 H261 H262 CONECT C14 3 C22 N13 N15 CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 C16 CONECT C11 3 C12 C7 H11 CONECT C7 3 C11 C8 C1 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C7 C6 C2 CONECT C16 3 C12 O17 N15 CONECT O17 1 C16 CONECT N15 3 C14 C16 C18 CONECT C18 4 N15 C H181 H182 CONECT C 3 C18 O OXY CONECT O 1 C CONECT OXY 2 C HXT CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H22 1 C22 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H11 1 C11 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HXT 1 OXY END HET NYC 43 HETNAM NYC [(4E)-2-[(1R,2S)-1-AMINO-2-HYDROXYPROPYL]-4-(1H-INDOL-3 HETNAM 2 NYC -YLMETHYLENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC HETNAM 3 NYC ACID FORMUL NYC C17 H18 N4 O4 RESIDUE NYG 40 CONECT OD1 1 CG1 CONECT CG1 3 OD1 ND1 CB1 CONECT ND1 3 CG1 HD11 HD12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 CB1 N C1 HA1 CONECT N 3 CA1 HN1 HN2 CONECT C1 3 CA1 N3 N2 CONECT N3 3 C1 CA3 C2 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 N3 CA2 O2 CONECT O2 1 C2 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD2 CD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 OH CE1 CONECT OH 2 CZ HOH CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG2 CE1 HD1 CONECT OXT 2 C HXT CONECT HD11 1 ND1 CONECT HD12 1 ND1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HN1 1 N CONECT HN2 1 N CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET NYG 40 HETSYN NYG CHROMOPHORE (ASN-TYR-GLY) HETNAM NYG [(4Z)-2-[(1S)-1,3-DIAMINO-3-OXOPROPYL]-4-(4-HYDROXYBENZ HETNAM 2 NYG YLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL NYG C15 H16 N4 O5 RESIDUE NYL 21 CONECT C1 3 C2 C3 N4 CONECT C2 3 C1 C5 HC2 CONECT C3 3 C1 C6 HC3 CONECT N4 3 C1 C13 HN4 CONECT C5 3 C2 C7 HC5 CONECT C6 3 C3 C7 HC6 CONECT C7 3 C5 C6 HC7 CONECT C13 4 N4 C15 H131 H132 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 H161 H162 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HN4 1 N4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET NYL 21 HETNAM NYL N-ALLYL-ANILINE FORMUL NYL C9 H11 N1 RESIDUE NYM 37 CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 HC61 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN31 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 HC71 HC72 HC73 CONECT O4' 2 C1' C4' CONECT N3' 3 C3' H3'1 H3'2 CONECT C1' 4 N1 O4' C2' H1'1 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 N3' C2' C4' HC31 CONECT C4' 4 O4' C3' C5' H4'1 CONECT O5' 2 C5' P1 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT P1 4 O5' OP2 OP1 OP3 CONECT OP2 2 P1 HP31 CONECT OP1 1 P1 CONECT OP3 2 P1 HP21 CONECT HC61 1 C6 CONECT HN31 1 N3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT H3'1 1 N3' CONECT H3'2 1 N3' CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HC31 1 C3' CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HP31 1 OP2 CONECT HP21 1 OP3 END HET NYM 37 HETSYN NYM PHOSPHORIC ACID MONO-[3-AMINO-5-(5-METHYL-2,4-DIOXO-3,4 HETSYN 2 NYM -DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL HETSYN 3 NYM ] ESTER HETNAM NYM 3'-DEOXY-3'-AMINOTHYMIDINE MONOPHOSPHATE FORMUL NYM C10 H16 N3 O7 P1 RESIDUE NYP 30 CONECT C8N 4 N8 H8N1 H8N2 H8N3 CONECT N8 3 C8N C9 C7 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H11 H111 CONECT C7 4 N8 C1 HC71 HC72 CONECT C1 4 C7 C2 C6 H1 CONECT C2 4 C1 C3 H2 H21 CONECT C3 4 C2 C4 H3 H31 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C1 C5 H6 H61 CONECT H8N1 1 C8N CONECT H8N2 1 C8N CONECT H8N3 1 C8N CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H111 1 C11 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H31 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H61 1 C6 END HET NYP 30 HETNAM NYP N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]METHANAMI HETNAM 2 NYP NIUM FORMUL NYP C11 H18 N1 1+ RESIDUE NZA 43 CONECT CAM 3 CAJ CAV HAM CONECT CAJ 3 CAM CAT HAJ CONECT CAT 3 CAJ CLAC CAK CONECT CLAC 1 CAT CONECT CAK 3 CAT CAN HAK CONECT CAN 3 CAK CAV HAN CONECT CAV 3 CAM CAN CAQ CONECT CAQ 4 CAV NBB HAQ1 HAQ2 CONECT NBB 3 CAQ CAY CBA CONECT CAY 3 NBB CAS CAX CONECT CAS 3 CAY OAB OAA CONECT OAB 2 CAS HOAB CONECT OAA 1 CAS CONECT CBA 3 NBB CAO CAZ CONECT CAO 3 CBA CAL HAO CONECT CAL 3 CAO CAU HAL CONECT CAU 3 CAL CLAD CAP CONECT CLAD 1 CAU CONECT CAP 3 CAU CAZ HAP CONECT CAZ 3 CBA CAP CAX CONECT CAX 3 CAY CAZ SAR CONECT SAR 2 CAX CAW CONECT CAW 3 SAR CAH CAI CONECT CAH 3 CAW CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAW CAG HAI CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HOAB 1 OAB CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI END HET NZA 43 HETSYN NZA NTZDPA HETNAM NZA 5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2- HETNAM 2 NZA CARBOXYLIC ACID FORMUL NZA C22 H15 Cl2 N1 O2 S1 RESIDUE NZH 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CE1 CD2 C1 CONECT CD2 3 CG NE2 HD2 CONECT C 3 CA O HC CONECT O 1 C CONECT N1 3 N2 C1 HN1 CONECT N2 2 N1 N3 CONECT N3 2 N2 N4 CONECT N4 2 N3 C1 CONECT C1 3 NE2 N1 N4 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HC 1 C CONECT HN1 1 N1 END HET NZH 24 HETSYN NZH TETRAZOLYL HISTIDINE HETNAM NZH (2S)-2-AMINO-3-[1-(1H-TETRAAZOL-5-YL)-1H-IMIDAZOL-4-YL] HETNAM 2 NZH PROPANAL FORMUL NZH C7 H9 N7 O1 RESIDUE NZQ 82 CONECT O1X 1 P2B CONECT P2B 4 O1X O2X O3X O2B CONECT O2X 2 P2B HAK CONECT O3X 2 P2B HAJ CONECT O2B 2 P2B C2B CONECT C2B 4 O2B C3B C1B HA' CONECT C3B 4 C2B O3B C4B HAA CONECT O3B 2 C3B HAC CONECT C1B 4 C2B N9A O4B HAB CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A HAE CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A HAF CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HA'1 HA'2 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B HAD CONECT C5B 4 C4B O5B HAA1 HAA2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3 CONECT O1A 1 PA CONECT O2A 2 PA HAL CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HNK CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D HN'1 HN'2 CONECT C4D 4 C5D O4D C3D HN' CONECT O4D 2 C4D C1D CONECT C1D 4 O4D C2D N1N HNB CONECT C2D 4 C1D O2D C3D HNC CONECT O2D 2 C2D HND CONECT C3D 4 C4D C2D O3D HNA CONECT O3D 2 C3D HNE CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N HNF CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N N7N O7N CONECT N7N 3 C7N HNB1 HNB2 CONECT O7N 1 C7N CONECT C4N 4 C3N C5N HNA1 HNA2 CONECT C5N 4 C4N O5N C6N HNG CONECT O5N 2 C5N HNH CONECT C6N 4 N1N C5N O6N HC6 CONECT O6N 2 C6N HO6 CONECT HAK 1 O2X CONECT HAJ 1 O3X CONECT HA' 1 C2B CONECT HAA 1 C3B CONECT HAC 1 O3B CONECT HAB 1 C1B CONECT HAE 1 C8A CONECT HAF 1 C2A CONECT HA'1 1 N6A CONECT HA'2 1 N6A CONECT HAD 1 C4B CONECT HAA1 1 C5B CONECT HAA2 1 C5B CONECT HAL 1 O2A CONECT HNK 1 O2N CONECT HN'1 1 C5D CONECT HN'2 1 C5D CONECT HN' 1 C4D CONECT HNB 1 C1D CONECT HNC 1 C2D CONECT HND 1 O2D CONECT HNA 1 C3D CONECT HNE 1 O3D CONECT HNF 1 C2N CONECT HNB1 1 N7N CONECT HNB2 1 N7N CONECT HNA1 1 C4N CONECT HNA2 1 C4N CONECT HNG 1 C5N CONECT HNH 1 O5N CONECT HC6 1 C6N CONECT HO6 1 O6N END HET NZQ 82 HETNAM NZQ 5,6-DIHYDROXY-NADP FORMUL NZQ C21 H32 N7 O19 P3 RESIDUE O 1 END HET O 1 HETNAM O OXYGEN ATOM FORMUL O O1 RESIDUE O16 50 CONECT O1 1 C1 CONECT C1 3 O1 N1 C24 CONECT N1 3 C1 N2 HN1 CONECT N2 3 N1 C2 HN2 CONECT C2 3 N2 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 C24 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N3 C22 CONECT N3 3 C5 N4 N6 CONECT N4 2 N3 C6 CONECT C6 3 N4 C7 N5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N5 2 C6 N6 CONECT N6 3 N3 N5 C15 CONECT C15 3 N6 N7 S1 CONECT N7 2 C15 C16 CONECT C16 3 N7 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 S1 CONECT S1 2 C15 C21 CONECT C22 3 C5 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C1 C3 C23 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 END HET O16 50 HETSYN O16 2-(2F-BENZOTHIAZOLYL)-5-STYRYL-3-(4F-PHTHALHYDRAZIDYL) HETSYN 2 O16 TETRAZOLIUM CHLORIDE HETNAM O16 3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYD HETNAM 2 O16 ROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2 HETNAM 3 O16 -IUM FORMUL O16 C24 H16 N7 O2 S1 1+ RESIDUE O1C 84 CONECT C5 3 C10 C4 C6 CONECT C10 3 C5 C1 C19 CONECT C1 4 C10 C2 O1 H1 CONECT C2 4 C1 C3 C28 H2 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C5 C3 H41 H42 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 H91 H92 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H191 H192 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT C28 4 C2 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 H31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 END HET O1C 84 HETSYN O1C 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-H HETSYN 2 O1C YDROXYPROPYL)-,(1A,2A,3B,5Z,7E) HETNAM O1C 2ALPHA-(3-HYDROXYPROPYL)-1ALPHA,25-DIHYDROXYVITAMIN D3 FORMUL O1C C30 H50 O4 RESIDUE O2 2 CONECT O1 1 O2 CONECT O2 1 O1 END HET O2 2 HETNAM O2 OXYGEN MOLECULE FORMUL O2 O2 RESIDUE O2C 34 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HOP3 1 O3P END HET O2C 34 HETNAM O2C 3'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL O2C C9 H14 N3 O7 P1 RESIDUE O33 99 CONECT C1 3 C21 N1 O5 CONECT C2 4 C3 C20 N1 H2 CONECT C3 3 C2 N2 O3 CONECT C4 4 C5 C7 N2 H4 CONECT C5 4 C4 C6 O1 H5 CONECT C6 3 C5 N3 O2 CONECT C7 4 C4 C8 H71 H72 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C13 H12 CONECT C14 4 S1 N3 H141 H142 CONECT C16 4 C17 C15 N3 H16 CONECT C18 4 C15 H181 H182 H183 CONECT C19 4 C15 H191 H192 H193 CONECT C20 4 C2 S2 H201 H202 CONECT C21 4 C1 O6 H211 H212 CONECT C22 4 S2 H221 H222 H223 CONECT C27 3 C28 C29 C26 CONECT C28 3 C27 C31 C23 CONECT C29 3 C27 N5 H29 CONECT C30 3 C31 N5 H30 CONECT C31 3 C28 C30 H31 CONECT C32 4 N4 C33 C36 H32 CONECT O4 1 C17 CONECT C17 3 C16 O4 N4 CONECT N4 3 C32 C17 HN4 CONECT C33 3 C32 C37 C34 CONECT C37 3 C33 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C34 H40 CONECT C34 3 C33 C40 C35 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C32 C35 O7 H36 CONECT O7 2 C36 HO7 CONECT C15 4 C16 C18 C19 S1 CONECT S1 2 C14 C15 CONECT N3 3 C6 C14 C16 CONECT O2 1 C6 CONECT O1 2 C5 HO1 CONECT C10 3 C9 C11 H10 CONECT C13 3 C8 C12 H13 CONECT N2 3 C3 C4 HN2 CONECT O3 1 C3 CONECT S2 2 C20 C22 CONECT N1 3 C1 C2 HN1 CONECT O5 1 C1 CONECT O6 2 C21 C23 CONECT C23 3 C28 O6 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT N5 2 C29 C30 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN4 1 N4 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT HO7 1 O7 CONECT HO1 1 O1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET O33 99 HETNAM O33 (4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-3- HETNAM 2 O33 [(2S,3S)-2-HYDROXY-3-({N-[(ISOQUINOLIN-5-YLOXY)ACETYL]- HETNAM 3 O33 S-METHYL-L-CYSTEINYL}AMINO)-4-PHENYLBUTANOYL]-5,5-DIMET HETNAM 4 O33 HYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE FORMUL O33 C40 H45 N5 O7 S2 RESIDUE O4M 13 CONECT MN 4 O4 O3 O2 O1 CONECT O4 3 MN HO41 HO42 CONECT O3 3 MN HO31 HO32 CONECT O2 3 MN HO21 HO22 CONECT O1 3 MN HO11 HO12 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET O4M 13 HETNAM O4M MANGANESE TETRAHYDRATE ION FORMUL O4M H8 Mn1 O4 2+ RESIDUE OAA 12 CONECT O1 1 C1 CONECT O2 1 C1 CONECT O4 1 C4 CONECT O5 2 C4 HO5 CONECT O3 1 C3 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 O3 C2 C4 CONECT C4 3 O4 O5 C3 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 END HET OAA 12 HETNAM OAA OXALOACETATE ION FORMUL OAA C4 H3 O5 1- RESIDUE OAC 25 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB1 CB2 HA CONECT CB1 4 CA CG HB11 HB12 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 OH CONECT OH 2 CD2 HH CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET OAC 25 HETNAM OAC TRANS-O-HYDROXY-ALPHA-METHYL CINNAMATE FORMUL OAC C10 H12 O3 RESIDUE OAD 64 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H'4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H'3 CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H'2 CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H'1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O5D CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O2D 2 C2D C6D CONECT O5D 2 PB C5D CONECT C5D 4 O5D C4D H5R1 H5R2 CONECT C4D 4 C5D O4D C3D HR'4 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D HR'3 CONECT O3D 2 C3D HOR3 CONECT C2D 4 O2D C3D C1D HR'2 CONECT C1D 4 O4D C2D O1D HR'1 CONECT O1D 2 C1D HOR1 CONECT C6D 3 O2D O6D C7D CONECT O6D 1 C6D CONECT C7D 4 C6D H7R1 H7R2 H7R3 CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H'4 1 C4' CONECT H'3 1 C3' CONECT HO'3 1 O3' CONECT H'2 1 C2' CONECT HO'2 1 O2' CONECT H'1 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HOB2 1 O2B CONECT H5R1 1 C5D CONECT H5R2 1 C5D CONECT HR'4 1 C4D CONECT HR'3 1 C3D CONECT HOR3 1 O3D CONECT HR'2 1 C2D CONECT HR'1 1 C1D CONECT HOR1 1 O1D CONECT H7R1 1 C7D CONECT H7R2 1 C7D CONECT H7R3 1 C7D END HET OAD 64 HETNAM OAD 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE FORMUL OAD C17 H25 N5 O15 P2 RESIDUE OAI 26 CONECT C1 3 C2 C6 N11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N12 CONECT C4 3 C3 C5 C18 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C9 CONECT C9 3 C6 C10 H9 CONECT C10 3 C9 N11 H10 CONECT N11 3 C1 C10 H11 CONECT N12 3 C3 C13 H12 CONECT C13 3 N12 C14 O17 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT O17 1 C13 CONECT C18 3 C4 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 H20 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H12 1 N12 CONECT H16 1 O16 CONECT H20 1 O20 END HET OAI 26 HETNAM OAI 6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID FORMUL OAI C11 H8 N2 O5 RESIDUE OAL 32 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C4 C8 O2 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 C14 CONECT C10 3 C3 C9 O6 CONECT C11 3 C8 C12 O3 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C9 C13 HC14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 O5 O4 CONECT O1 2 C5 HO1 CONECT O2 1 C7 CONECT O3 2 C11 HO3 CONECT O5 1 C16 CONECT O4 2 C16 HO4 CONECT O6 1 C10 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET OAL 32 HETSYN OAL OXIDIZED ACETYL DITHRANOL HETNAM OAL (1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)- HETNAM 2 OAL ACETIC ACID FORMUL OAL C16 H10 O6 RESIDUE OAN 44 CONECT CAH 4 CAG HAH1 HAH2 HAH3 CONECT CAG 3 CAH OAN NAI CONECT OAN 1 CAG CONECT NAI 3 CAG CAB HAI CONECT CAB 4 NAI CAC CAA HAB CONECT CAC 4 CAB OAJ CAD HAC CONECT OAJ 2 CAC HAJ CONECT CAD 4 CAC OAK CAE HAD CONECT OAK 2 CAD HAK CONECT CAE 4 CAD CAF OAL HAE CONECT CAF 4 CAE OAM HAF1 HAF2 CONECT OAM 2 CAF HAM CONECT OAL 2 CAE CAA CONECT CAA 3 CAB OAL NAY CONECT NAY 2 CAA OAQ CONECT OAQ 2 NAY CAP CONECT CAP 3 OAQ OAR NAO CONECT OAR 1 CAP CONECT NAO 3 CAP CAS HAO CONECT CAS 3 NAO CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW HAX CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAI 1 NAI CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAJ 1 OAJ CONECT HAD 1 CAD CONECT HAK 1 OAK CONECT HAE 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAM 1 OAM CONECT HAO 1 NAO CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET OAN 44 HETNAM OAN O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-P HETNAM 2 OAN HENYLCARBAMATE FORMUL OAN C15 H19 N3 O7 RESIDUE OAP 73 CONECT C1 4 C2 S11 H11 H12A CONECT C2 4 C1 C3 N21 H2 CONECT C3 4 C2 C31 H31 H32 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 O31 O32 CONECT O31 1 C32 CONECT O32 2 C32 HO3 CONECT S11 2 C1 C11 CONECT C11 3 S11 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C14 C18 H171 H172 CONECT C18 3 C17 C19 C43 CONECT C19 3 C18 C40 H19 CONECT C40 3 C19 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C18 C42 H43 CONECT N21 3 C2 C21 HN2 CONECT C21 3 N21 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C50 C54 CONECT C50 3 C28 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C28 C53 H54 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO3 1 O32 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT HN2 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 END HET OAP 73 HETNAM OAP 4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-(PHENYLMETHYL) HETNAM 2 OAP PHENYLTHIO]PENTANOIC ACID FORMUL OAP C31 H37 N1 O3 S1 RESIDUE OAR 27 CONECT OH1 2 C6 HO1 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C4 C5 HN2 CONECT N3 2 C5 HN3 CONECT N4 3 C5 HN41 HN42 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N2 C3 H41 H42 CONECT C5 3 N2 N3 N4 CONECT C6 4 OH1 C1 H61 H62 CONECT HO1 1 OH1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 END HET OAR 27 HETNAM OAR N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINE FORMUL OAR C6 H16 N4 O1 RESIDUE OAS 19 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB C1A CONECT C 3 CA O OXT CONECT O 1 C CONECT C2A 4 C1A HC21 HC22 HC23 CONECT C1A 3 OG C2A OAC CONECT OAC 1 C1A CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC21 1 C2A CONECT HC22 1 C2A CONECT HC23 1 C2A CONECT HXT 1 OXT END HET OAS 19 HETNAM OAS O-ACETYLSERINE FORMUL OAS C5 H9 N1 O4 RESIDUE OBA 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C4 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT N13 3 C3 C14 H13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 O12 CONECT H13 1 N13 CONECT H18 1 O18 END HET OBA 22 HETNAM OBA 2-(OXALYL-AMINO)-BENZOIC ACID FORMUL OBA C9 H7 N1 O5 RESIDUE OBE 41 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 C15 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT C8 3 C9 O1 O2 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O5 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C2 O3 O4 CONECT C16 4 N1 H161 H162 H163 CONECT N1 4 C1 C5 C16 HN1 CONECT O1 2 C3 C8 CONECT O2 1 C8 CONECT O3 1 C15 CONECT O4 1 C15 CONECT O5 2 C11 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN1 1 N1 CONECT HO5 1 O5 END HET OBE 41 HETSYN OBE META-OXYBENZOYLECGONINE HETNAM OBE 3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]O HETNAM 2 OBE CTANE-2-CARBOXYLIC ACID FORMUL OBE C16 H19 N1 O5 RESIDUE OBI 37 CONECT O3 2 N4 HO3 CONECT N4 2 O3 C14 CONECT C14 3 N4 C11 H14 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N3 H9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N3 H13 CONECT N3 3 C9 C13 C8 CONECT C8 4 N3 O2 H81 H82 CONECT O2 2 C8 C7 CONECT C7 4 O2 N2 H71 H72 CONECT N2 3 C7 C4 C5 CONECT C4 3 N2 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C5 3 N2 C6 H5 CONECT C6 3 C5 C2 H6 CONECT C2 3 C3 C6 C1 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 HO1 CONECT HO3 1 O3 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HO1 1 O1 END HET OBI 37 HETNAM OBI 1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME FORMUL OBI C14 H16 N4 O3 2+ RESIDUE OBN 85 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 O5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 O11 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 O14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 O19 H191 H192 CONECT C20 3 C17 C21 C22 CONECT C21 4 C20 O21 H211 H212 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 O21 O23 CONECT C1' 4 C2' O3 O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C1' CONECT O5 2 C5 HO5 CONECT O11 2 C11 HOE CONECT O14 2 C14 HOF CONECT O19 2 C19 HON CONECT O21 2 C21 C23 CONECT O23 1 C23 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HOE 1 O11 CONECT HOF 1 O14 CONECT HON 1 O19 CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' END HET OBN 85 HETNAM OBN OUABAIN FORMUL OBN C29 H44 O12 RESIDUE OBP 26 CONECT CX1 3 CX2 CX6 HX1 CONECT CX2 3 CX1 CX3 CX7 CONECT CX3 3 CX2 CX4 SX1 CONECT CX4 3 CX3 CX5 HX4 CONECT CX5 3 CX4 CX6 HX5 CONECT CX6 3 CX1 CX5 HX6 CONECT CX7 3 CX2 CX8 CXC CONECT CX8 3 CX7 CX9 HX8 CONECT CX9 3 CX8 CXA HX9 CONECT CXA 3 CX9 CXB HX10 CONECT CXB 3 CXA CXC HX11 CONECT CXC 3 CX7 CXB OH CONECT OH 2 CXC HOH CONECT SX1 3 CX3 OX1 OX2 CONECT OX1 1 SX1 CONECT OX2 2 SX1 HX2 CONECT HX1 1 CX1 CONECT HX4 1 CX4 CONECT HX5 1 CX5 CONECT HX6 1 CX6 CONECT HX8 1 CX8 CONECT HX9 1 CX9 CONECT HX10 1 CXA CONECT HX11 1 CXB CONECT HOH 1 OH CONECT HX2 1 OX2 END HET OBP 26 HETSYN OBP 2'-HYDROXYBIPHENYL-2-SULFINIC ACID HETNAM OBP 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID FORMUL OBP C12 H10 O3 S1 RESIDUE OBS 52 CONECT O4 1 C11 CONECT C11 3 O4 O3 C10 CONECT O3 2 C11 H3 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 C3 H8 CONECT C7 4 C8 S6 H7C1 H7C2 CONECT C5 4 C4 S6 H5C1 H5C2 CONECT C3 4 C8 C2 C4 HA CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT C4 3 C5 C3 NZ CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HB CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT S6 3 C7 C5 O5 CONECT O5 1 S6 CONECT H3 1 O3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HA 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET OBS 52 HETSYN OBS 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TE HETSYN 2 OBS TRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC AC HETSYN 3 OBS ID HETNAM OBS (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1 HETNAM 2 OBS -HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE FORMUL OBS C16 H26 N2 O7 S1 RESIDUE OC1 4 CONECT CA 1 O1 CONECT O1 3 CA HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET OC1 4 HETNAM OC1 CALCIUM ION, 1 WATER COORDINATED FORMUL OC1 Ca1 H2 O1 2+ RESIDUE OC2 7 CONECT CA 2 O1 O2 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO13 HO14 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO13 1 O2 CONECT HO14 1 O2 END HET OC2 7 HETNAM OC2 CALCIUM ION, 2 WATERS COORDINATED FORMUL OC2 Ca1 H4 O2 2+ RESIDUE OC3 10 CONECT CA 3 O1 O2 O3 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET OC3 10 HETNAM OC3 CALCIUM ION, 3 WATERS COORDINATED FORMUL OC3 Ca1 H6 O3 2+ RESIDUE OC4 13 CONECT CA 4 O1 O2 O3 O4 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 END HET OC4 13 HETNAM OC4 CALCIUM ION, 4 WATERS COORDINATED FORMUL OC4 Ca1 H8 O4 2+ RESIDUE OC5 16 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET OC5 16 HETNAM OC5 CALCIUM ION, 5 WATERS COORDINATED FORMUL OC5 Ca1 H10 O5 2+ RESIDUE OC6 19 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT O6 3 CA HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET OC6 19 HETNAM OC6 CALCIUM ION, 6 WATERS COORDINATED FORMUL OC6 Ca1 H12 O6 2+ RESIDUE OC7 22 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT O6 3 CA HO61 HO62 CONECT O7 3 CA HO71 HO72 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 CONECT HO71 1 O7 CONECT HO72 1 O7 END HET OC7 22 HETNAM OC7 CALCIUM ION, 7 WATERS COORDINATED FORMUL OC7 Ca1 H14 O7 2+ RESIDUE OC8 25 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT O6 3 CA HO61 HO62 CONECT O7 3 CA HO71 HO72 CONECT O8 3 CA HO81 HO82 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 CONECT HO71 1 O7 CONECT HO72 1 O7 CONECT HO81 1 O8 CONECT HO82 1 O8 END HET OC8 25 HETNAM OC8 CALCIUM ION, 8 WATERS COORDINATED FORMUL OC8 Ca1 H16 O8 2+ RESIDUE OC9 27 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAI HAG1 HAG2 CONECT CAI 4 CAG CAH HAI1 HAI2 CONECT CAH 4 CAI CAF HAH1 HAH2 CONECT CAF 4 CAH CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET OC9 27 HETNAM OC9 OCTAN-1-OL FORMUL OC9 C8 H18 O1 RESIDUE OCA 26 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO2 1 O2 END HET OCA 26 HETNAM OCA OCTANOIC ACID (CAPRYLIC ACID) FORMUL OCA C8 H16 O2 RESIDUE OCB 50 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAB 4 CAA CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 3 CAG OAI OAK CONECT OAI 1 CAH CONECT OAK 2 CAH CAP CONECT CAP 4 OAK CAQ CAO HAP CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 3 CAQ OAL OAS CONECT OAL 2 CAR HAL CONECT OAS 1 CAR CONECT CAO 4 CAP NAN HAO1 HAO2 CONECT NAN 4 CAO CAT CAJ CAM CONECT CAT 4 NAN HAT1 HAT2 HAT3 CONECT CAJ 4 NAN HAJ1 HAJ2 HAJ3 CONECT CAM 4 NAN HAM1 HAM2 HAM3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAP 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAL 1 OAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM END HET OCB 50 HETSYN OCB 3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINI HETSYN 2 OCB UM HETNAM OCB OCTANOYLCARNITINE FORMUL OCB C15 H30 N1 O4 1+ RESIDUE OCC 85 CONECT C5 3 C10 C4 C6 CONECT C10 3 C5 C1 C19 CONECT C1 4 C10 C2 O1 H1 CONECT C2 4 C1 C3 O28 H2 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C5 C3 H41 H42 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 H91 H92 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H191 H192 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O28 2 C2 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 O32 H311 H312 CONECT O32 2 C31 H32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 END HET OCC 85 HETSYN OCC 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-H HETSYN 2 OCC YDROXYPROPOXY)-,(1A,2A,3B,5Z,7E) HETNAM OCC 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3 FORMUL OCC C30 H50 O5 RESIDUE OCH 18 CONECT O1 1 C1 CONECT N2 3 C3 C1 HN2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C1 H10 CONECT C1 3 O1 N2 C10 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 END HET OCH 18 HETSYN OCH 2-OXOQUINOLINE HETNAM OCH QUINOLIN-2(1H)-ONE FORMUL OCH C9 H7 N1 O1 RESIDUE OCL 4 CONECT CO 1 O1 CONECT O1 3 CO HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET OCL 4 HETNAM OCL COBALT ION, 1 WATER COORDINATED FORMUL OCL Co1 H2 O1 2+ RESIDUE OCM 10 CONECT CO 3 O1 O2 O3 CONECT O1 3 CO HO11 HO12 CONECT O2 3 CO HO21 HO22 CONECT O3 3 CO HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET OCM 10 HETNAM OCM COBALT ION, 3 WATERS COORDINATED FORMUL OCM Co1 H6 O3 2+ RESIDUE OCN 7 CONECT CO 2 O1 O2 CONECT O1 3 CO HO11 HO12 CONECT O2 3 CO HO13 HO14 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO13 1 O2 CONECT HO14 1 O2 END HET OCN 7 HETNAM OCN COBALT ION, 2 WATERS COORDINATED FORMUL OCN Co1 H4 O2 2+ RESIDUE OCO 19 CONECT O1 3 CO HO11 HO12 CONECT O2 3 CO HO21 HO22 CONECT O3 3 CO HO31 HO32 CONECT O4 3 CO HO41 HO42 CONECT O5 3 CO HO51 HO52 CONECT O6 3 CO HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET OCO 19 HETNAM OCO COBALT ION,6 WATERS COORDINATED FORMUL OCO Co1 H12 O6 3+ RESIDUE OCP 98 CONECT P1 4 O1 O2 O4 C4 CONECT O1 2 P1 C1 CONECT O2 2 P1 HO2 CONECT O4 1 P1 CONECT O5 2 C2 C22 CONECT O6 1 C22 CONECT O3 2 C3 C12 CONECT O7 1 C12 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 O5 C1 C3 H2 CONECT C3 4 O3 C2 H31 H32 CONECT C4 4 P1 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 O3 O7 N1 CONECT N1 3 C12 C13 HN1 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C22 3 O5 O6 N2 CONECT N2 3 C22 C23 HN2 CONECT C23 4 N2 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN1 1 N1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN2 1 N2 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET OCP 98 HETNAM OCP OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL E HETNAM 2 OCP STER FORMUL OCP C29 H59 N2 O7 P1 RESIDUE OCQ 27 CONECT OAD 1 CD2 CONECT CD2 3 OAD NAH CG CONECT NAH 3 CD2 CAE HAH CONECT CAE 4 NAH CD1 HAE1 HAE2 CONECT CD1 4 CAE CG HD11 HD12 CONECT CG 4 CD2 CD1 CB HG CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O CMK CONECT O 1 C CONECT CMK 4 C OMP HMK1 HMK2 CONECT OMP 2 CMK HMP CONECT HMP 1 OMP CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HAH 1 NAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HD11 1 CD1 CONECT HD12 1 CD1 END HET OCQ 27 HETNAM OCQ (3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXOBUTYL]PYRROLIDIN-2- HETNAM 2 OCQ ONE FORMUL OCQ C8 H14 N2 O3 RESIDUE OCS 17 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 4 CB OD1 OD2 OD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SG CONECT OD2 2 SG HD2 CONECT OD3 1 SG CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HD2 1 OD2 END HET OCS 17 HETNAM OCS CYSTEINESULFONIC ACID FORMUL OCS C3 H7 N1 O5 S1 RESIDUE OCT 26 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET OCT 26 HETNAM OCT N-OCTANE FORMUL OCT C8 H18 RESIDUE OCV 48 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C7 HC41 HC42 CONECT C7 4 C4 C10 HC71 HC72 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 C16 HC21 CONECT C13 3 C12 O18 O29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 HS17 CONECT O18 1 C13 CONECT O19 2 C1 HO91 CONECT O20 1 C1 CONECT C30 4 C31 C32 O29 HC03 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 C33 C37 HC23 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 H371 H372 H373 CONECT O42 1 C31 CONECT O43 2 C31 HO34 CONECT O29 2 C13 C30 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HN11 1 N11 CONECT HC21 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HS17 1 S17 CONECT HO91 1 O19 CONECT HC03 1 C30 CONECT HC23 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HO34 1 O43 END HET OCV 48 HETSYN OCV L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL E HETSYN 2 OCV STER HETNAM OCV N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERC HETNAM 2 OCV APTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE FORMUL OCV C14 H24 N2 O7 S1 RESIDUE OCY 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 4 CD OZ HE2 HE3 CONECT OZ 2 CE HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 OZ CONECT HXT 1 OXT END HET OCY 21 HETNAM OCY HYDROXYETHYLCYSTEINE FORMUL OCY C5 H11 N1 O3 S1 RESIDUE ODA 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD N2 CD2 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 NE2 C CA2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB23 HB22 CONECT CG2 4 CB2 CD2 HG23 HG22 CONECT CD2 4 NE2 CG2 HD22 HD23 CONECT C2 3 CA2 O2 OXT CONECT O2 1 C2 CONECT OXT 2 C2 HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HA2 1 CA2 CONECT HB23 1 CB2 CONECT HB22 1 CB2 CONECT HG23 1 CG2 CONECT HG22 1 CG2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET ODA 32 HETNAM ODA 9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZ HETNAM 2 ODA EPINE-1-CARBOXYLIC ACID FORMUL ODA C10 H15 N3 O4 RESIDUE ODD 52 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ODD 52 HETSYN ODD 10-TRANS-12-CIS-OCTADECADIENOIC ACID HETNAM ODD (10E,12Z)-OCTADECA-10,12-DIENOIC ACID FORMUL ODD C18 H32 O2 RESIDUE ODI 28 CONECT OAA 2 CAC HAA CONECT CAC 4 OAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAI HAG1 HAG2 CONECT CAI 4 CAG CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAH HAJ1 HAJ2 CONECT CAH 4 CAJ CAF HAH1 HAH2 CONECT CAF 4 CAH CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA 1 OAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET ODI 28 HETSYN ODI 1,8-OCTANEDIOL HETNAM ODI OCTANE-1,8-DIOL FORMUL ODI C8 H18 O2 RESIDUE ODP 78 CONECT O1X 1 P2B CONECT P2B 4 O1X O2X O3X O2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 CONECT O2B 2 P2B C2B CONECT C2B 4 O2B C3B C1B H2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3A CONECT C1B 4 C2B N9A O4B H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A H62A H61A CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HO1 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C1D 4 O4D C2D N1N H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2N CONECT C3D 4 C4D C2D O3D H3D CONECT O3D 2 C3D HO3N CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 4 C2N C7N C4N H3N CONECT C7N 3 C3N N7N O7N CONECT N7N 3 C7N H72N H71N CONECT O7N 1 C7N CONECT C4N 3 C3N O99 C5N CONECT O99 1 C4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOP2 1 O2X CONECT HOP3 1 O3X CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT H62A 1 N6A CONECT H61A 1 N6A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2N 1 C2N CONECT H3N 1 C3N CONECT H72N 1 N7N CONECT H71N 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HO1 1 O2N END HET ODP 78 HETNAM ODP 4-OXO-NICOTINAMIDE-ADENINE DINUCLEOTIDE PHOSPHATE FORMUL ODP C21 H29 N7 O18 P3 1+ RESIDUE ODS 21 CONECT N1 3 C C2 C6 CONECT C 3 N1 O H CONECT O 1 C CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 CM C5 CONECT CM 4 N4 HM1 HM2 HM3 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT H 1 C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET ODS 21 HETNAM ODS 4-METHYLPIPERAZIN-1-YL CARBONYL GROUP FORMUL ODS C6 H12 N2 O1 RESIDUE ODT 50 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ODT 50 HETSYN ODT 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID HETNAM ODT (11E,13E,15Z)-OCTADECA-11,13,15-TRIENOIC ACID FORMUL ODT C18 H30 O2 RESIDUE OEC 9 CONECT MN1 3 O1 O2 O3 CONECT MN2 3 O1 O2 O4 CONECT MN3 3 O2 O3 O4 CONECT MN4 1 O4 CONECT O1 3 MN1 MN2 CA1 CONECT O2 3 MN1 MN2 MN3 CONECT O3 3 MN1 MN3 CA1 CONECT O4 4 MN2 MN3 MN4 CA1 CONECT CA1 3 O1 O3 O4 END HET OEC 9 HETNAM OEC OXYGEN EVOLVING SYSTEM FORMUL OEC Ca1 Mn4 O4 RESIDUE OEF 42 CONECT C1 3 C3 C11 C13 CONECT C2 3 C4 C12 O2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C7 BR1 CONECT C6 3 C4 C8 C15 CONECT C7 3 C5 C9 O2 CONECT C8 3 C6 C10 O1 CONECT C9 3 C7 C11 BR2 CONECT C10 3 C8 C12 H10 CONECT C11 3 C1 C9 H11 CONECT C12 3 C2 C10 H12 CONECT C13 4 C1 C14 H131 H132 CONECT C14 4 C13 C18 H141 H142 CONECT BR1 1 C5 CONECT C15 4 C6 C16 C17 H15 CONECT BR2 1 C9 CONECT O2 2 C2 C7 CONECT O1 2 C8 H1 CONECT C18 3 C14 O3 O4 CONECT C16 4 C15 H161 H162 H163 CONECT O3 2 C18 HA CONECT O4 1 C18 CONECT C17 4 C15 H171 H172 H173 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H1 1 O1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HA 1 O3 END HET OEF 42 HETNAM OEF 3,5-DIBROMO-4-(3-ISOPROPYL-PHENOXY)BENZOIC ACID FORMUL OEF C18 H18 Br2 O4 RESIDUE OES 35 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 S2 HC81 HC82 CONECT S2 3 C8 C22 O2 CONECT C22 4 S2 C23 H221 H222 CONECT C23 4 C22 O3 H231 H232 CONECT O2 1 S2 CONECT O3 2 C23 HO31 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO31 1 O3 END HET OES 35 HETNAM OES N-OCTYL-2-HYDROXYETHYL SULFOXIDE FORMUL OES C10 H22 O2 S1 RESIDUE OET 7 CONECT C1 3 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET OET 7 HETNAM OET ETHYL GROUP FORMUL OET C2 H5 RESIDUE OF1 4 CONECT FE 1 O1 CONECT O1 3 FE HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET OF1 4 HETNAM OF1 FERROUS ION, 1 WATER COORDINATED FORMUL OF1 Fe1 H2 O1 2+ RESIDUE OF2 3 CONECT FE1 1 O1 CONECT FE2 1 O1 CONECT O1 2 FE1 FE2 END HET OF2 3 HETNAM OF2 2 FERRIC ION, 1 BRIDGING OXYGEN FORMUL OF2 Fe2 O1 6+ RESIDUE OF3 4 CONECT FE 1 O1 CONECT O1 3 FE HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET OF3 4 HETNAM OF3 FERRIC ION, 1 WATER COORDINATED FORMUL OF3 Fe1 H2 O1 3+ RESIDUE OFF 53 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O10 C22 CONECT O10 2 C21 HO10 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 C17 CONECT C17 3 C18 C16 H171 CONECT C16 3 C17 C15 H161 CONECT C15 3 C16 O9 O8 CONECT O9 1 C15 CONECT O8 2 C15 C12 CONECT C12 4 O8 C13 C10 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 O6 O7 CONECT O6 2 C14 HO6 CONECT O7 1 C14 CONECT C10 4 C12 C11 O3 H10 CONECT C11 3 C10 O4 O5 CONECT O4 2 C11 HO4 CONECT O5 1 C11 CONECT O3 2 C10 C9 CONECT C9 3 O3 O2 C8 CONECT O2 1 C9 CONECT C8 3 C9 C7 H81 CONECT C7 3 C8 C4 H71 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO10 1 O10 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H171 1 C17 CONECT H161 1 C16 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO6 1 O6 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT H81 1 C8 CONECT H71 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 END HET OFF 53 HETSYN OFF 2,3-BIS((E)-3-(4-HYDROXYPHENYL)ACRYLOYLOXY)PENTANEDIOIC HETSYN 2 OFF ACID HETNAM OFF 2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THRE HETNAM 2 OFF O-PENTARIC ACID FORMUL OFF C23 H20 O10 RESIDUE OFL 30 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' N CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' F1 F2 F3 CONECT N 3 C3' C5 HN1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 N C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O1 O2 CONECT O1 2 C7 HO1 CONECT O2 1 C7 CONECT F1 1 C7' CONECT F2 1 C7' CONECT F3 1 C7' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO1 1 O1 END HET OFL 30 HETNAM OFL O-TRIFLUOROMETHYLPHENYL ANTHRANILIC ACID FORMUL OFL C14 H10 F3 N1 O2 RESIDUE OFO 5 CONECT FE1 1 O CONECT O 2 FE1 FE2 CONECT FE2 2 O OH CONECT OH 2 FE2 HO CONECT HO 1 OH END HET OFO 5 HETNAM OFO HYDROXY DIIRON-OXO MOIETY FORMUL OFO Fe2 H1 O2 RESIDUE OGA 15 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 O2' N1 CONECT C4 4 C5 N1 H4C1 H4C2 CONECT C5 3 C4 O3 O4 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT O2' 1 C2 CONECT O3 2 C5 H3 CONECT N1 3 C2 C4 H1 CONECT O4 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H1 1 N1 END HET OGA 15 HETNAM OGA N-OXALYOLGLYCINE FORMUL OGA C4 H5 N1 O5 RESIDUE OGG 24 CONECT NB 3 CC HNB1 HNB2 CONECT CC 3 NB OL CD CONECT OL 1 CC CONECT CD 4 CC OE HD1 HD2 CONECT OE 2 CD CF CONECT CF 4 OE CG HF1 HF2 CONECT CG 4 CF OH HG1 HG2 CONECT OH 2 CG CI CONECT CI 4 OH CJ HI1 HI2 CONECT CJ 3 CI OM NK CONECT OM 1 CJ CONECT NK 3 CJ HNK1 HNK2 CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HI1 1 CI CONECT HI2 1 CI CONECT HNK1 1 NK CONECT HNK2 1 NK END HET OGG 24 HETNAM OGG 2-(2-CARBAMOYLMETHOXY-ETHOXY)-ACETAMIDE FORMUL OGG C6 H12 N2 O4 RESIDUE OH 2 CONECT O 1 HO CONECT HO 1 O END HET OH 2 HETNAM OH HYDROXIDE ION FORMUL OH H1 O1 1- RESIDUE OHA 49 CONECT O2 2 C16 HO2 CONECT C16 3 O2 O3 C15 CONECT O3 1 C16 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 3 C8 O1 C6 CONECT O1 1 C7 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT HO2 1 O2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET OHA 49 HETNAM OHA 10-oxohexadecanoic acid FORMUL OHA C16 H30 O3 RESIDUE OHE 9 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O H21 H22 CONECT O 2 C2 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO 1 O END HET OHE 9 HETNAM OHE HYDROXYETHYL GROUP FORMUL OHE C2 H6 O1 RESIDUE OHH 84 CONECT O6 1 C26 CONECT P1 4 O1 O3 O2 C9 CONECT O1 2 P1 HO1 CONECT O3 1 P1 CONECT O2 2 P1 HO2 CONECT C9 4 P1 C10 C4 H9 CONECT O4 1 C10 CONECT C10 3 C9 O4 C11 CONECT C17 3 C16 C8B H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C4B H14 CONECT C4B 3 C14 C8B C13 CONECT C8B 3 C17 C4B C18 CONECT C18 3 C8B C11 H18 CONECT C11 3 C10 C18 C12 CONECT C12 3 C11 C13 C19 CONECT C13 3 C4B C12 H13 CONECT O5 1 C19 CONECT C19 3 C12 O5 N1 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C9 C3 C4A CONECT C4A 3 C4 C8A C5 CONECT C8A 3 C1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4A C6 H5 CONECT N1 3 C19 C20 C21 CONECT C20 4 N1 H201 H202 H203 CONECT C24 4 N2 C25 H241 H242 CONECT N2 3 C24 C23 C26 CONECT C23 4 N2 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 N1 C22 C25 H21 CONECT C25 4 C24 C21 H251 H252 CONECT C26 3 O6 N2 C27 CONECT C29 3 C28 C4C H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 C34 CONECT C34 3 C27 C8C H34 CONECT C8C 3 C34 C4C C33 CONECT C4C 3 C29 C8C C30 CONECT C30 3 C4C C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C8C C32 H33 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET OHH 84 HETNAM OHH 2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBO HETNAM 2 OHH NYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC AC HETNAM 3 OHH ID FORMUL OHH C40 H35 N2 O6 P1 RESIDUE OHM 49 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C11 H131 H132 CONECT C11 3 C13 O12 C10 CONECT O12 1 C11 CONECT C10 4 C11 C8 H101 H102 CONECT C8 3 C10 O9 N7 CONECT O9 1 C8 CONECT N7 3 C8 C1 HN7 CONECT C1 4 N7 C5 C2 H1 CONECT C5 4 C1 C4 H51 H52 CONECT C4 4 C5 N3 H41 H42 CONECT N3 3 C4 C2 HN3 CONECT C2 3 C1 N3 O6 CONECT O6 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN3 1 N3 END HET OHM 49 HETNAM OHM 3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE FORMUL OHM C16 H28 N2 O3 RESIDUE OHN 48 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C11 H131 H132 CONECT C11 3 C13 O12 C10 CONECT O12 1 C11 CONECT C10 4 C11 C8 H101 H102 CONECT C8 3 C10 O9 N7 CONECT O9 1 C8 CONECT N7 3 C8 C1 H7 CONECT C1 4 N7 C5 C2 H1 CONECT C5 4 C1 C4 H5C1 H5C2 CONECT C4 4 C5 OAP H4C1 H4C2 CONECT C2 3 C1 O6 OAP CONECT O6 1 C2 CONECT OAP 2 C4 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 N7 CONECT H1 1 C1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 END HET OHN 48 HETNAM OHN N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE FORMUL OHN C16 H27 N1 O4 RESIDUE OHO 23 CONECT N 3 C C1 HN CONECT C 3 N O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 4 N C2 C6 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT HN 1 N CONECT HXT 1 OXT CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET OHO 23 HETNAM OHO CYCLOHEXANE AMINOCARBOXYLIC ACID FORMUL OHO C7 H13 N1 O2 RESIDUE OHP 19 CONECT C8 3 C7 O9 O10 CONECT C7 4 C8 C3 H71 H72 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 H2 CONECT O2 2 C4 HO2 CONECT O9 1 C8 CONECT O10 2 C8 HO10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO10 1 O10 END HET OHP 19 HETNAM OHP (2-HYDROXYPHENYL)ACETIC ACID FORMUL OHP C8 H8 O3 RESIDUE OHS 20 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA1 CONECT N 3 CA H2 H CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG SE CONECT SE 2 OD2 CZ CONECT CZ 3 SE OW OZ CONECT OW 1 CZ CONECT OZ 2 CZ HZ CONECT HA1 1 CA CONECT H2 1 N CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HZ 1 OZ END HET OHS 20 HETNAM OHS O-(CARBOXYSULFANYL)-4-OXO-L-HOMOSERINE FORMUL OHS C5 H7 N1 O6 S1 RESIDUE OHT 58 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C8 H91 H92 CONECT C8 3 C9 C11 C7 CONECT C11 3 C8 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C7 3 C8 C1 C17 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C17 3 C7 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O20 C21 CONECT O20 2 C20 C23 CONECT C23 4 O20 C24 H231 H232 CONECT C24 4 C23 N24 H241 H242 CONECT N24 3 C24 C25 C26 CONECT C25 4 N24 H251 H252 H253 CONECT C26 4 N24 H261 H262 H263 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H21 1 C21 CONECT H22 1 C22 END HET OHT 58 HETNAM OHT 4-HYDROXYTAMOXIFEN FORMUL OHT C26 H29 N1 O2 RESIDUE OI1 75 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 N2 H8 CONECT C9 3 C8 O2 N1 CONECT O2 1 C9 CONECT N1 3 C9 C10 C32 CONECT C10 4 N1 C11 C25 H10 CONECT C11 3 C10 O3 N2 CONECT O3 1 C11 CONECT N2 3 C8 C11 C12 CONECT C12 4 N2 C13 C22 H12 CONECT C13 3 C12 O4 N3 CONECT O4 1 C13 CONECT N3 3 C13 C14 HN3 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O5 C20 CONECT O5 2 C19 HO5 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C12 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C10 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 C32 CONECT C32 4 N1 C31 H321 H322 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO5 1 O5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 END HET OI1 75 HETNAM OI1 3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]AM HETNAM 2 OI1 INO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-PYRA HETNAM 3 OI1 ZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE FORMUL OI1 C32 H35 N3 O5 RESIDUE OIC 27 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD C4 HG CONECT CD 4 N CG C7 HD CONECT C4 4 CG C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 CD C6 H71 H72 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD 1 CD CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET OIC 27 HETNAM OIC OCTAHYDROINDOLE-2-CARBOXYLIC ACID FORMUL OIC C9 H15 N1 O2 RESIDUE OIN 44 CONECT C10 4 N H101 H102 H103 CONECT N 3 C10 C11 C15 CONECT C11 4 N C17 C12 H11 CONECT C17 4 C11 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 N C16 C14 H15 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 O2 H13 CONECT C12 4 C11 C13 H121 H122 CONECT O2 2 C13 C7 CONECT C7 3 O2 O3 C9 CONECT O3 1 C7 CONECT C9 4 C7 C8 C6 H9 CONECT C8 4 C9 OH H81 H82 CONECT OH 2 C8 HOH CONECT C6 3 C9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H9 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HOH 1 OH CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET OIN 44 HETSYN OIN ATROPINE HETNAM OIN (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYD HETNAM 2 OIN ROXY-2-PHENYLPROPANOATE FORMUL OIN C17 H23 N1 O3 RESIDUE OIP 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET OIP 35 HETNAM OIP 2'-DEOXY-INOSINIC ACID FORMUL OIP C10 H13 N4 O7 P1 RESIDUE OIR 52 CONECT O19 1 C18 CONECT C18 3 O19 C20 N9 CONECT C20 4 C18 C21 S26 H20 CONECT C21 4 C20 C23 H211 H212 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H1 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT S26 2 C20 H26 CONECT N9 3 C18 C2 HN9 CONECT C2 4 N9 C11 C1 H2 CONECT C11 3 C2 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C19 H14 CONECT C15 3 C14 O16 O17 CONECT O16 2 C15 H16 CONECT O17 1 C15 CONECT C19 4 C14 H191 H192 H193 CONECT C1 4 C2 C3 H11 H12 CONECT C3 3 C1 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H1 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 S26 CONECT HN9 1 N9 CONECT H2 1 C2 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET OIR 52 HETNAM OIR N-(3-PHENYL-2-SULFANYLPROPANOYL)PHENYLALANYLALANINE FORMUL OIR C21 H24 N2 O4 S1 RESIDUE OIS 94 CONECT N6 2 C40 O7 CONECT N1 3 C2 C1 H1 CONECT C2 4 N1 C4 C3 H2 CONECT N2 3 C5 C8 S1 CONECT N3 2 C24 C28 CONECT C4 4 C2 C11 H41 H42 CONECT N4 3 C6 C19 C20 CONECT C5 4 N2 C3 H51 H52 CONECT C6 4 N4 C31 H4 H6 CONECT O1 2 C3 HO1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT O4 1 C1 CONECT C1 3 N1 O4 C19 CONECT C3 4 C2 C5 O1 H3 CONECT C7 4 C8 C17 C18 H7 CONECT C8 4 N2 C7 H81 H82 CONECT S1 4 N2 O2 O3 C38 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C7 H171 H172 H173 CONECT C18 4 C7 H181 H182 H183 CONECT C19 4 N4 C1 C21 H19 CONECT C20 3 N4 N5 O5 CONECT C21 4 C19 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT N5 3 C20 C31 C10 CONECT O5 1 C20 CONECT C31 4 C6 N5 H5 H31 CONECT C32 3 C34 C38 H32 CONECT C34 3 C32 C35 H34 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 S1 C32 C37 CONECT C40 3 N6 C35 H402 CONECT C10 4 N5 C24 H101 H102 CONECT C24 3 N3 C10 C9 CONECT C9 3 C24 S2 H9 CONECT C28 3 N3 S2 C25 CONECT S2 2 C9 C28 CONECT O7 2 N6 HO7 CONECT C25 4 C28 H251 H252 H253 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C6 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H5 1 C31 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H402 1 C40 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT HO7 1 O7 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET OIS 94 HETSYN OIS OXIMINOARYLSULFONAMIDE HETNAM OIS (S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL HETNAM 2 OIS )-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-ME HETNAM 3 OIS THYL-2-(3-((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLI HETNAM 4 OIS DIN-1-YL)BUTANAMIDE FORMUL OIS C34 H46 N6 O6 S2 RESIDUE OKA 125 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 C44 O3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H41 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 O5 H71 CONECT C8 4 C7 C9 O4 O6 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 C43 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 O6 H121 CONECT C13 4 C12 C14 C42 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 4 C15 C17 O7 H161 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 O7 O8 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 O9 H221 CONECT C23 4 C22 C24 O8 H231 CONECT C24 4 C23 C25 O10 H241 CONECT C25 3 C24 C26 C41 CONECT C26 4 C25 C27 O9 H261 CONECT C27 4 C26 C28 O11 H271 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C40 H291 CONECT C30 4 C29 C31 O12 H301 CONECT C31 4 C30 C32 C39 H311 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 O12 O13 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 O13 H381 H382 CONECT C39 4 C31 H391 H392 H393 CONECT C40 4 C29 H401 H402 H403 CONECT C41 3 C25 H411 H412 CONECT C42 4 C13 H421 H422 H423 CONECT C43 4 C10 H431 H432 H433 CONECT C44 4 C2 H441 H442 H443 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C2 HO3 CONECT O4 2 C4 C8 CONECT O5 2 C7 HO5 CONECT O6 2 C8 C12 CONECT O7 2 C16 C19 CONECT O8 2 C19 C23 CONECT O9 2 C22 C26 CONECT O10 2 C24 HO10 CONECT O11 2 C27 HO11 CONECT O12 2 C30 C34 CONECT O13 2 C34 C38 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO10 1 O10 CONECT HO11 1 O11 END HET OKA 125 HETSYN OKA 9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN HETNAM OKA OKADAIC ACID FORMUL OKA C44 H68 O13 RESIDUE OLA 54 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET OLA 54 HETNAM OLA OLEIC ACID FORMUL OLA C18 H34 O2 RESIDUE OLE 21 CONECT ON 2 CA HO CONECT CA 4 ON C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT HO 1 ON CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET OLE 21 HETNAM OLE 2-HYDROXY-4-METHYL-PENTANOIC ACID FORMUL OLE C6 H12 O3 RESIDUE OLI 54 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET OLI 54 HETNAM OLI OLEIC ACID FORMUL OLI C18 H34 O2 RESIDUE OLN 30 CONECT CA 4 C CB N1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HO CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE O2 NH2 CONECT O2 1 CZ CONECT NH2 3 CZ HH21 HH22 CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 H21 H22 H23 CONECT HA 1 CA CONECT HO 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET OLN 30 HETSYN OLN N-ACETYL-L-CITRULLINE HETNAM OLN (S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID FORMUL OLN C8 H15 N3 O4 RESIDUE OLO 40 CONECT N 3 C C7A C3 CONECT C 3 N N1 H CONECT N1 2 C C3A CONECT C3A 3 N1 C7A C1 CONECT C7A 3 N C3A N3 CONECT C1 3 C3A N2 N5 CONECT N2 2 C1 C2 CONECT C2 3 N2 N3 N4 CONECT N3 2 C7A C2 CONECT C3 4 N H31 H32 H33 CONECT N4 3 C2 C4 HN4 CONECT C4 4 N4 C5 H41 H42 CONECT C5 4 C4 O H51 H52 CONECT O 2 C5 HO CONECT N5 3 C1 C6 HN5 CONECT C6 4 N5 C12 H61 H62 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C7 C11 CONECT H 1 C CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN4 1 N4 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO 1 O CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET OLO 40 HETNAM OLO OLOMOUCINE FORMUL OLO C15 H18 N6 O1 RESIDUE OLP 43 CONECT CAH 3 CAQ CAR HAH CONECT CAQ 3 CAH CL CAF CONECT CL 1 CAQ CONECT CAF 3 CAQ CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAR HAG CONECT CAR 3 CAH CAG N6 CONECT N6 2 CAR C6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 CAW C4 CONECT CAW 4 N9 CAB CAA HAW CONECT CAB 4 CAW HAB1 HAB2 HAB3 CONECT CAA 4 CAW HAA1 HAA2 HAA3 CONECT C4 3 C5 N9 N3 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 CAK H2 CONECT CAK 4 N2 CAJ HAK1 HAK2 CONECT CAJ 4 CAK OAC HAJ1 HAJ2 CONECT OAC 2 CAJ HAC CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT H8 1 C8 CONECT HAW 1 CAW CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H3 1 N3 CONECT H2 1 N2 CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAC 1 OAC END HET OLP 43 HETNAM OLP 2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYL HETNAM 2 OLP PURINE FORMUL OLP C16 H19 Cl1 N6 O1 RESIDUE OLT 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB CD1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 OG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET OLT 20 HETNAM OLT O-METHYL-L-THREONINE FORMUL OLT C5 H11 N1 O3 RESIDUE OLU 22 CONECT O6' 1 C4' CONECT C4' 3 O6' N3' C5' CONECT N3' 2 C4' C2' CONECT C2' 3 N3' S1' C2 CONECT S1' 2 C2' C5' CONECT C5' 4 C4' S1' H5'1 H5'2 CONECT C2 3 C2' S1 N3 CONECT S1 2 C2 C5 CONECT C5 3 S1 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C4 3 C5 N3 C9 CONECT N3 2 C2 C4 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 O7 CONECT O7 2 C7 HO7 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6 1 C6 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO7 1 O7 END HET OLU 22 HETSYN OLU OXYLUCIFERIN HETNAM OLU 2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-O HETNAM 2 OLU NE FORMUL OLU C10 H6 N2 O2 S2 RESIDUE OMB 4 CONECT O 1 C CONECT C 3 O HC1 HC2 CONECT HC1 1 C CONECT HC2 1 C END HET OMB 4 HETNAM OMB OXYMETHYLENE BRIDGING GROUP FORMUL OMB C1 H2 O1 RESIDUE OMC 38 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CM2 CONECT CM2 4 O2' HM21 HM22 HM23 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET OMC 38 HETNAM OMC O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE FORMUL OMC C10 H16 N3 O8 P1 RESIDUE OMD 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' HO3 CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HO6 1 O6' CONECT HO2 1 O2 END HET OMD 20 HETNAM OMD 2-(3,6-DIHYDROXYPHENYL)ACETIC ACID FORMUL OMD C8 H8 O4 RESIDUE OME 5 CONECT O1 1 C1 CONECT C1 4 O1 H11 H12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET OME 5 HETNAM OME METHOXY GROUP FORMUL OME C1 H3 O1 RESIDUE OMG 41 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CM2 CONECT CM2 4 O2' HM21 HM22 HM23 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET OMG 41 HETNAM OMG O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL OMG C11 H16 N5 O8 P1 RESIDUE OMN 28 CONECT C1 4 N1 H11A H12 H13 CONECT N1 3 C1 N2 C4 CONECT N2 2 N1 C2 CONECT C2 3 N2 C3 C6 CONECT C3 3 C2 BR1 C4 CONECT BR1 1 C3 CONECT C4 3 N1 C3 C5 CONECT C5 4 C4 F1 F2 F3 CONECT F1 1 C5 CONECT F2 1 C5 CONECT F3 1 C5 CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT C10 3 C8 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 F4 CONECT F4 1 C12 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT H11 1 C11 END HET OMN 28 HETNAM OMN 4-BROMO-3-(5'-CARBOXY-4'-CHLORO-2'-FLUOROPHENYL)-1-METH HETNAM 2 OMN YL-5-TRIFLUOROMETHYL-PYRAZOL FORMUL OMN C12 H6 Br1 Cl1 F4 N2 O2 RESIDUE OMO 6 CONECT OM1 1 MO CONECT MO 3 OM1 OR1 OM2 CONECT OR1 2 MO HO1 CONECT OM2 2 MO HO2 CONECT HO1 1 OR1 CONECT HO2 1 OM2 END HET OMO 6 HETNAM OMO MO(VI)(=O)(OH)2 CLUSTER FORMUL OMO H2 Mo1 O3 6+ RESIDUE OMP 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO7 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT HO7 1 O72 END HET OMP 37 HETNAM OMP OROTIDINE-5'-MONOPHOSPHATE FORMUL OMP C10 H13 N2 O11 P1 RESIDUE OMT 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 4 CG CE OD1 OD2 CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SD CONECT OD2 1 SD CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET OMT 22 HETNAM OMT S-DIOXYMETHIONINE FORMUL OMT C5 H11 N1 O4 S1 RESIDUE OMU 37 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CM2 CONECT CM2 4 O2' HM21 HM22 HM23 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET OMU 37 HETNAM OMU O2'-METHYLURIDINE 5'-MONOPHOSPHATE FORMUL OMU C10 H15 N2 O9 P1 RESIDUE ONA 64 CONECT CA7 4 NA1 HA71 HA72 HA73 CONECT NA1 3 CA7 CA6 HA1 CONECT CA6 3 NA1 CA5 CA1 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 CA1 HA2 CONECT CA1 3 CA6 CA2 CA CONECT CA 3 CA1 OA O3' CONECT OA 1 CA CONECT O3' 2 CA C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O3A O2A O1A CONECT O3A 1 PA CONECT O2A 2 PA H2A CONECT O1A 2 PA PB CONECT PB 4 O1A O3B O2B O1B CONECT O3B 1 PB CONECT O2B 2 PB H2B CONECT O1B 2 PB PG CONECT PG 4 O1B O3G O1G O2G CONECT O3G 1 PG CONECT O1G 2 PG H1G CONECT O2G 2 PG H2G CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA73 1 CA7 CONECT HA1 1 NA1 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HA2 1 CA2 CONECT H3' 1 C3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H2G 1 O2G CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET ONA 64 HETSYN ONA 2'(3')-O-(N-METHYLANTHRANILOYL)-ADENOSINE 5'-TRIPHOSPHA HETSYN 2 ONA TE HETNAM ONA 3'-O-[2-(METHYLAMINO)BENZOYL]ADENOSINE 5'-(TETRAHYDROGE HETNAM 2 ONA N TRIPHOSPHATE) FORMUL ONA C18 H23 N6 O14 P3 RESIDUE ONE 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2 CONECT O3' 2 C3' HO3 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT HO3 1 O3' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 END HET ONE 34 HETNAM ONE 1-(BETA-D-RIBOFURANOSYL)-PYRIDIN-4-ONE-5'-PHOSPHATE FORMUL ONE C10 H14 N1 O8 P1 RESIDUE ONL 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OD CE CONECT OD 1 CD CONECT CE 4 CD HE1 HE2 HE3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET ONL 21 HETNAM ONL 5-OXO-L-NORLEUCINE FORMUL ONL C6 H11 N1 O3 RESIDUE ONM 65 CONECT CA7 4 NA1 HA71 HA72 HA73 CONECT NA1 3 CA7 CA6 HA1 CONECT CA6 3 NA1 CA5 CA1 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 CA1 HA2 CONECT CA1 3 CA6 CA2 CA CONECT CA 3 CA1 OA O3' CONECT OA 1 CA CONECT O3' 2 CA C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O3A O2A O1A CONECT O3A 1 PA CONECT O2A 2 PA H2A CONECT O1A 2 PA PB CONECT PB 4 O1A O3B O2B O1B CONECT O3B 1 PB CONECT O2B 2 PB H2B CONECT O1B 2 PB PG CONECT PG 4 O1B O2G O3G O1G CONECT O2G 1 PG CONECT O3G 2 PG H3G CONECT O1G 2 PG H1G CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA73 1 CA7 CONECT HA1 1 NA1 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HA2 1 CA2 CONECT H3' 1 C3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3G 1 O3G CONECT H1G 1 O1G CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET ONM 65 HETNAM ONM 3'-O-(N-METHYLANTHRANILOYL)-GUANOSINE-5'-TRIPHOSPHATE FORMUL ONM C18 H23 N6 O15 P3 RESIDUE ONO 70 CONECT O32 1 C30 CONECT C30 3 O32 N31 C24 CONECT N31 3 C30 C34 H31 CONECT C34 4 N31 C66 C35 H34 CONECT C66 3 C34 O67 H66 CONECT O67 1 C66 CONECT C35 4 C34 C62 C37 C36 CONECT C62 4 C35 H621 H622 H623 CONECT C37 4 C35 H371 H372 H373 CONECT C36 4 C35 H361 H362 H363 CONECT C24 3 C30 C23 C25 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C21 CONECT C27 3 C26 O29 O28 CONECT O29 2 C27 H29 CONECT O28 1 C27 CONECT C21 3 C22 C26 C20 CONECT C20 3 C21 C19 C15 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 O44 N16 CONECT O44 2 C17 C58 CONECT C58 4 O44 H581 H582 H583 CONECT N16 2 C17 C15 CONECT C15 3 C20 N16 C13 CONECT C13 3 C15 O14 N7 CONECT O14 1 C13 CONECT N7 3 C13 C1 HN7 CONECT C1 3 N7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C8 C3 CONECT C8 4 C4 N10 N9 H8 CONECT N10 3 C8 H101 H102 CONECT N9 3 C8 HN91 HN92 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H31 1 N31 CONECT H34 1 C34 CONECT H66 1 C66 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H29 1 O29 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H101 1 N10 CONECT H102 1 N10 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H3 1 C3 CONECT H2 1 C2 END HET ONO 70 HETNAM ONO 2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHO HETNAM 2 ONO XYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO] HETNAM 3 ONO CARBONYL}BENZOIC ACID FORMUL ONO C28 H31 N5 O6 RESIDUE ONP 36 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 HNA1 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N2 CONECT N2 3 C2 O2A O2B CONECT O2A 1 N2 CONECT O2B 1 N2 CONECT HOB2 1 OB2 CONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET ONP 36 HETNAM ONP O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI HETNAM 2 ONP DE FORMUL ONP C8 H11 Be1 F3 N2 O9 P2 1- RESIDUE OOA 25 CONECT C1 3 C2 O3 O31 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 O1 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT O1 1 C3 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT O3 1 C1 CONECT O31 2 C1 HO' CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HO' 1 O31 END HET OOA 25 HETNAM OOA 3-OXOOCTANOIC ACID FORMUL OOA C8 H14 O3 RESIDUE OPA 27 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22A CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 C15 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT S13 2 C3 C14 CONECT C14 3 S13 C15 N19 CONECT C15 3 C4 C14 C16 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H17 CONECT O18 1 C16 CONECT N19 3 C14 C20 H19 CONECT C20 3 N19 C21 O24 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H22 CONECT O23 1 C21 CONECT O24 1 C20 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H17 1 O17 CONECT H19 1 N19 CONECT H22 1 O22 END HET OPA 27 HETNAM OPA 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CA HETNAM 2 OPA RBOXYLIC ACID FORMUL OPA C10 H9 N1 O6 S1 RESIDUE OPB 44 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 N2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 C10 O9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C11 C7 N1 CONECT C7 3 C8 C6 H7 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C4 H181 H182 CONECT N2 3 C12 C3 N1 CONECT C3 3 N2 C4 O3 CONECT C4 4 C18 C3 C5 H4 CONECT C5 3 C4 N1 O5 CONECT N1 3 C6 N2 C5 CONECT O3 1 C3 CONECT O5 1 C5 CONECT O9 2 C9 H9 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H4 1 C4 CONECT H9 1 O9 END HET OPB 44 HETSYN OPB OXYPHENBUTAZONE HETNAM OPB 4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DI HETNAM 2 OPB ONE FORMUL OPB C19 H20 N2 O3 RESIDUE OPC 142 CONECT CBF 4 CBE HBF1 HBF2 HBF3 CONECT CBE 4 CBF CBD HBE1 HBE2 CONECT CBD 4 CBE CBC HBD1 HBD2 CONECT CBC 4 CBD CBB HBC1 HBC2 CONECT CBB 4 CBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAZ HBA1 HBA2 CONECT CAZ 4 CBA CAY HAZ1 HAZ2 CONECT CAY 4 CAZ CAX HAY1 HAY2 CONECT CAX 4 CAY CAW HAX1 HAX2 CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAW CAU HAV CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAS HAT1 HAT2 CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAO HAP1 HAP2 CONECT CAO 3 CAP OAD OAN CONECT OAD 1 CAO CONECT OAN 2 CAO CAM CONECT CAM 4 OAN CAL CAC CBI CONECT CAL 4 CAM OAK HAL1 HAL2 CONECT OAK 2 CAL PAJ CONECT PAJ 4 OAK OBH OAB OAI CONECT OBH 2 PAJ HBH CONECT OAB 1 PAJ CONECT OAI 2 PAJ CAH CONECT CAH 4 OAI CAG HAH1 HAH2 CONECT CAG 4 CAH NAF HAG1 HAG2 CONECT NAF 4 CAG CAE CBG CAA CONECT CAE 4 NAF HAE1 HAE2 HAE3 CONECT CBG 4 NAF HBG1 HBG2 HBG3 CONECT CAA 4 NAF HAA1 HAA2 HAA3 CONECT CAC 4 CAM HAC1 HAC2 HAC3 CONECT CBI 4 CAM OBJ HBI1 HBI2 CONECT OBJ 2 CBI CBK CONECT CBK 3 OBJ OCC CBL CONECT OCC 1 CBK CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT CBN 4 CBM CBO HBN1 HBN2 CONECT CBO 4 CBN CBP HBO1 HBO2 CONECT CBP 4 CBO CBQ HBP1 HBP2 CONECT CBQ 4 CBP CBR HBQ1 HBQ2 CONECT CBR 3 CBQ CBS HBR CONECT CBS 3 CBR CBT HBS CONECT CBT 4 CBS CBU HBT1 HBT2 CONECT CBU 4 CBT CBV HBU1 HBU2 CONECT CBV 4 CBU CBW HBV1 HBV2 CONECT CBW 4 CBV CBX HBW1 HBW2 CONECT CBX 4 CBW CBY HBX1 HBX2 CONECT CBY 4 CBX CBZ HBY1 HBY2 CONECT CBZ 4 CBY CCA HBZ1 HBZ2 CONECT CCA 4 CBZ CCB HCA1 HCA2 CONECT CCB 4 CCA HCB1 HCB2 HCB3 CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBF3 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HBH 1 OBH CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBG3 1 CBG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCB3 1 CCB END HET OPC 142 HETSYN OPC DIOLEOYL-PHOSPHATIDYLCHOLINE HETNAM OPC (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC- HETNAM 2 OPC 8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN HETNAM 3 OPC -1-AMINIUM 4-OXIDE FORMUL OPC C45 H87 N1 O8 P1 1+ RESIDUE OPD 49 CONECT C8 3 C7 C9 H81 CONECT C7 3 C8 C6 H71 CONECT C5 4 C1 C4 C6 H51 CONECT C1 3 C5 O6 C2 CONECT O6 1 C1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 4 C5 C3 C11 H41 CONECT C11 4 C4 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 O20 O19 CONECT O20 2 C18 H201 CONECT O19 1 C18 CONECT C6 4 C7 C5 H61 H62 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H81 1 C8 CONECT H71 1 C7 CONECT H51 1 C5 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 O20 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET OPD 49 HETSYN OPD 9R,13R-OPDA HETNAM OPD 9R,13R-12-OXOPHYTODIENOIC ACID FORMUL OPD C18 H28 O3 RESIDUE OPE 16 CONECT CA 4 CB O4 HA1 HA2 CONECT CB 4 CA N HB1 HB2 CONECT O1 2 P HO1 CONECT O2 2 P HO2 CONECT O3 1 P CONECT O4 2 CA P CONECT N 3 CB HN1 HN2 CONECT P 4 O1 O2 O3 O4 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN1 1 N CONECT HN2 1 N END HET OPE 16 HETSYN OPE COLAMINE PHOSPHORIC ACID HETNAM OPE PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER FORMUL OPE C2 H8 N1 O4 P1 RESIDUE OPG 24 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O8 C7 C6 CONECT O8 2 C5 C6 CONECT C7 4 C5 O7 H71 H72 CONECT C6 4 C1 C5 O8 H6 CONECT O7 2 C7 HO7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HO7 1 O7 END HET OPG 24 HETNAM OPG OXIRANPSEUDOGLUCOSE FORMUL OPG C7 H12 O5 RESIDUE OPH 25 CONECT CA 4 CB C OP HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA OS O CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 CA HO CONECT OS 2 C CS CONECT O 1 C CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT HO 1 OP END HET OPH 25 HETNAM OPH 2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER FORMUL OPH C10 H12 O3 RESIDUE OPM 39 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT C1' 4 C2' O1 H1'1 H1'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C2 4 O2 C3 C1 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O1 2 C1' C1 CONECT C1 4 C2 O5 O1 H1 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 END HET OPM 39 HETNAM OPM O1-PENTYL-MANNOSE FORMUL OPM C11 H22 O6 RESIDUE OPN 39 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' C5' C7' CONECT C5' 4 N4' C' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT C7' 3 N4' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' C1 H8'1 H8'2 CONECT C1 3 C8' C6 C2 CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N10 CONECT C5 3 C6 C4 C7 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C4 C9 CONECT OXT 2 C' HXT CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HXT 1 OXT END HET OPN 39 HETNAM OPN {(2-AMINO-ETHYL)-[2-(2-OXO-1,2-DIHYDRO-[1,8]NAPHTHYRIDI HETNAM 2 OPN N-3-YL)-ACETYL]-AMINO}-ACETIC ACID FORMUL OPN C14 H17 N4 O4 1+ RESIDUE OPP 25 CONECT N 3 C1 C4 C5 CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N C3 O4 CONECT O4 1 C4 CONECT C5 4 N O H51 H52 CONECT O 2 C5 C5' CONECT C5' 4 O N' H5'1 H5'2 CONECT N' 3 C5' C1' C4' CONECT C1' 3 N' O1' C2' CONECT O1' 1 C1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 N' C3' O4' CONECT O4' 1 C4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2' 1 C2' CONECT H3' 1 C3' END HET OPP 25 HETNAM OPP 1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETHYL]-PYRROLE-2,5-DIO HETNAM 2 OPP NE FORMUL OPP C10 H8 N2 O5 RESIDUE OPQ 82 CONECT C1 4 C2 H40 H41 H42 CONECT C2 4 C1 C3 H43 H44 CONECT C3 4 C2 C4 H45 H46 CONECT C4 4 C3 N5 H47 H48 CONECT N5 3 C4 C6 H49 CONECT C6 3 N5 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 C9 H50 H51 CONECT C9 4 C8 O11 C12 H10 CONECT O11 2 C9 H52 CONECT C12 4 C9 C14 N17 H13 CONECT C14 4 C12 C1A H53 H54 CONECT C1A 4 C14 C15 C16 H55 CONECT C15 4 C1A H56 H57 H58 CONECT C16 4 C1A H59 H60 H61 CONECT N17 3 C12 C18 H62 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 N22 C36 H21 CONECT N22 3 C20 C23 H63 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 H64 H65 CONECT C26 3 C25 C27 C35 CONECT C27 3 C26 C28 H66 CONECT C28 3 C27 C29 H67 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H68 CONECT C31 3 C30 C32 H69 CONECT C32 3 C31 C33 H70 CONECT C33 3 C32 C34 H71 CONECT C34 3 C29 C33 C35 CONECT C35 3 C26 C34 H72 CONECT C36 4 C20 C37 C38 H73 CONECT C37 4 C36 H74 H75 H76 CONECT C38 4 C36 C39 H77 H78 CONECT C39 4 C38 H79 H80 H81 CONECT H40 1 C1 CONECT H41 1 C1 CONECT H42 1 C1 CONECT H43 1 C2 CONECT H44 1 C2 CONECT H45 1 C3 CONECT H46 1 C3 CONECT H47 1 C4 CONECT H48 1 C4 CONECT H49 1 N5 CONECT H50 1 C8 CONECT H51 1 C8 CONECT H10 1 C9 CONECT H52 1 O11 CONECT H13 1 C12 CONECT H53 1 C14 CONECT H54 1 C14 CONECT H55 1 C1A CONECT H56 1 C15 CONECT H57 1 C15 CONECT H58 1 C15 CONECT H59 1 C16 CONECT H60 1 C16 CONECT H61 1 C16 CONECT H62 1 N17 CONECT H21 1 C20 CONECT H63 1 N22 CONECT H64 1 C25 CONECT H65 1 C25 CONECT H66 1 C27 CONECT H67 1 C28 CONECT H68 1 C30 CONECT H69 1 C31 CONECT H70 1 C32 CONECT H71 1 C33 CONECT H72 1 C35 CONECT H73 1 C36 CONECT H74 1 C37 CONECT H75 1 C37 CONECT H76 1 C37 CONECT H77 1 C38 CONECT H78 1 C38 CONECT H79 1 C39 CONECT H80 1 C39 CONECT H81 1 C39 END HET OPQ 82 HETNAM OPQ ((3S,4S)-4-((2S,3S)-2-(2-(NAPTHALEN-6-YL)ACETAMIDO)-3-M HETNAM 2 OPQ ETHYLPENTANAMIDO)-N-BUTYL-3-HYDROXY-6-METHYLHEPTANAMIDE HETNAM 3 OPQ ) FORMUL OPQ C30 H45 N3 O4 RESIDUE OPR 33 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O C1 CONECT O 1 C CONECT C1 4 C C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 H3 CONECT O3 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 END HET OPR 33 HETNAM OPR C-(3-OXOPROPYL)ARGININE FORMUL OPR C9 H18 N4 O2 RESIDUE OPS 19 CONECT CL 3 OM CN HL CONECT OM 1 CL CONECT CN 4 CL CO HN1 HN2 CONECT CO 4 CN SR HO1 HO2 CONECT SR 2 CO CS CONECT CS 3 SR OT CU CONECT OT 1 CS CONECT CU 4 CS CV HU1 HU2 CONECT CV 4 CU SW HV1 HV2 CONECT SW 1 CV CONECT HL 1 CL CONECT HN1 1 CN CONECT HN2 1 CN CONECT HO1 1 CO CONECT HO2 1 CO CONECT HU1 1 CU CONECT HU2 1 CU CONECT HV1 1 CV CONECT HV2 1 CV END HET OPS 19 HETSYN OPS 2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE HETNAM OPS 3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPANE-1-THIOLATE FORMUL OPS C6 H9 O2 S2 1- RESIDUE OQB 59 CONECT O37 2 C9 H37 CONECT C9 3 O37 O33 C10 CONECT O33 1 C9 CONECT C10 4 C9 C27 H101 H102 CONECT C27 4 C10 C28 N3 H27 CONECT C28 3 C27 O35 H28 CONECT O35 1 C28 CONECT N3 3 C27 C16 HN3 CONECT C16 3 N3 O34 C21 CONECT O34 1 C16 CONECT C21 3 C16 C12 C23 CONECT C12 3 C21 N1 H12 CONECT N1 2 C12 C14 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C14 H24 CONECT C14 3 N1 C24 C19 CONECT C19 4 C14 N6 H191 H192 CONECT N6 3 C19 C15 HN6 CONECT C15 3 N6 O36 C20 CONECT O36 1 C15 CONECT C20 3 C15 C22 C26 CONECT C22 3 C20 C8 H22 CONECT C26 3 C20 C25 H26 CONECT C25 3 C26 C11 H25 CONECT C11 3 C25 C8 N2 CONECT C8 3 C22 C11 H8 CONECT N2 3 C11 C13 HN2 CONECT C13 3 N2 C29 N5 CONECT C29 3 C13 N4 H29 CONECT N4 2 C29 C31 CONECT N5 2 C13 C32 CONECT C32 3 N5 C31 C17 CONECT C31 3 N4 C32 C7 CONECT C17 3 C32 C30 H17 CONECT C30 3 C17 C18 H30 CONECT C18 3 C30 C7 H18 CONECT C7 3 C31 C18 H7 CONECT H37 1 O37 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H29 1 C29 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H18 1 C18 CONECT H7 1 C7 END HET OQB 59 HETNAM OQB 4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-ME HETNAM 2 OQB THYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID FORMUL OQB C26 H22 N6 O5 RESIDUE OR5 27 CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT O1' 2 C1' HO'1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HO'1 1 O1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT HO'4 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET OR5 27 HETNAM OR5 OPEN FORM OF RIBOFURANOSE-5'-PHOSPHATE FORMUL OR5 C5 H13 O8 P1 RESIDUE ORE 40 CONECT O7 2 C21 HO7 CONECT C21 3 O7 O6 C17 CONECT O6 1 C21 CONECT C17 3 C21 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C14 CONECT C20 3 C19 O5 O4 CONECT O5 1 C20 CONECT O4 2 C20 HO4 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 C10 CONECT C10 3 C14 C9 C11 CONECT C9 3 C10 C8 C4 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 F2 C6 CONECT F2 1 C7 CONECT C6 3 C7 O3 C5 CONECT O3 1 C6 CONECT C4 3 C9 C5 O2 CONECT C5 3 C6 C4 H5 CONECT C11 3 C10 C12 C3 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F1 C1 CONECT F1 1 C13 CONECT C3 3 C11 O2 C2 CONECT O2 2 C4 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C13 C2 O1 CONECT O1 2 C1 HO1 CONECT HO7 1 O7 CONECT H18 1 C18 CONECT HO4 1 O4 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H2 1 C2 CONECT HO1 1 O1 END HET ORE 40 HETSYN ORE OREGON GREEN 488 CARBOXYLATE HETNAM ORE 4-(2,7-DIFLUORO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)ISOPHTH HETNAM 2 ORE ALIC ACID FORMUL ORE C21 H10 F2 O7 RESIDUE ORN 23 CONECT N 4 CA H HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 4 CD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 NE CONECT HE2 1 NE CONECT HE3 1 NE CONECT HXT 1 OXT END HET ORN 23 HETNAM ORN ORNITHINE FORMUL ORN C5 H14 N2 O2 2+ RESIDUE ORO 15 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO7 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT HO7 1 O72 END HET ORO 15 HETNAM ORO OROTIC ACID FORMUL ORO C5 H4 N2 O4 RESIDUE ORP 24 CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET ORP 24 HETNAM ORP 2-DEOXY-5-PHOSPHONO-RIBOSE FORMUL ORP C5 H11 O7 P1 RESIDUE ORQ 26 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD C1 HE CONECT O1 1 C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 3 NE O1 C2 CONECT C2 4 C1 H21 H22 H23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HXT 1 OXT END HET ORQ 26 HETNAM ORQ N~5~-ACETYL-L-ORNITHINE FORMUL ORQ C7 H14 N2 O3 RESIDUE ORX 46 CONECT OA 2 CA HOA CONECT CA 3 OA OXT CAA CONECT OXT 1 CA CONECT CAA 4 CA NA CBA HAA CONECT NA 3 CAA C4A HNA CONECT C4A 4 NA C4 H4A1 H4A2 CONECT C4 3 C4A C5 C3 CONECT C5 3 C4 C6 C5A CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 C2A CONECT C3 3 C4 C2 O3 CONECT O3 2 C3 HO3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 4 CBA CDA HGA1 HGA2 CONECT CDA 4 CGA NE HDA1 HDA2 CONECT NE 3 CDA HNE1 HNE2 CONECT HOA 1 OA CONECT HAA 1 CAA CONECT HNA 1 NA CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HGA1 1 CGA CONECT HGA2 1 CGA CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT HNE1 1 NE CONECT HNE2 1 NE END HET ORX 46 HETNAM ORX N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRID HETNAM 2 ORX IN-4-YL}METHYL)-D-ORNITHINE FORMUL ORX C13 H22 N3 O7 P1 RESIDUE OS 1 END HET OS 1 HETNAM OS OSMIUM ION FORMUL OS Os1 3+ RESIDUE OS4 1 END HET OS4 1 HETNAM OS4 OSMIUM 4+ ION FORMUL OS4 Os1 4+ RESIDUE OSB 26 CONECT O1 2 C7 HO1 CONECT O2 1 C7 CONECT C7 3 O1 O2 C2 CONECT C6 3 C5 C1 H61 CONECT C5 3 C6 C4 H51 CONECT C4 3 C5 C3 H41 CONECT C3 3 C4 C2 H31 CONECT C2 3 C7 C3 C1 CONECT C1 3 C6 C2 C8 CONECT C8 3 C1 C9 O3 CONECT C9 4 C8 C10 H91 H92 CONECT O3 1 C8 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O4 O5 CONECT O4 1 C11 CONECT O5 2 C11 HO5 CONECT HO1 1 O1 CONECT H61 1 C6 CONECT H51 1 C5 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO5 1 O5 END HET OSB 26 HETSYN OSB O-SUCCINYLBENZOATE HETNAM OSB 2-SUCCINYLBENZOATE FORMUL OSB C11 H10 O5 RESIDUE OSC 89 CONECT N1 3 C2 C3 C4 CONECT C2 4 N1 C5 C6 H2 CONECT C3 4 N1 C7 C8 H3 CONECT C4 3 N1 C9 O10 CONECT C5 4 C2 C7 C11 H5 CONECT C6 4 C2 C12 H61 H62 CONECT C7 4 C3 C5 H71 H72 CONECT C8 3 C3 N13 O14 CONECT C9 4 C4 C15 N16 H9 CONECT O10 1 C4 CONECT C11 4 C5 C17 H111 H112 CONECT C12 4 C6 C17 O18 H12 CONECT N13 3 C8 C19 H13 CONECT O14 1 C8 CONECT C15 4 C9 C20 H151 H152 CONECT N16 3 C9 C21 H16 CONECT C17 4 C11 C12 H171 H172 CONECT O18 2 C12 H18 CONECT C19 4 N13 C22 H191 H192 CONECT C20 3 C15 C23 C24 CONECT C21 3 N16 C25 O26 CONECT C22 4 C19 C27 H221 H222 CONECT C23 3 C20 C28 H23 CONECT C24 3 C20 C29 H24 CONECT C25 4 C21 C30 O31 H25 CONECT O26 1 C21 CONECT C27 3 C22 C32 C33 CONECT C28 3 C23 C34 H28 CONECT C29 3 C24 C34 H29 CONECT C30 4 C25 C35 H301 H302 CONECT O31 2 C25 H31 CONECT C32 4 C27 N36 H321 H322 CONECT C33 3 C27 C37 H33 CONECT C34 3 C28 C29 H34 CONECT C35 3 C30 C38 C39 CONECT N36 3 C32 C37 C40 CONECT C37 4 C33 N36 H371 H372 CONECT C38 3 C35 C41 H38 CONECT C39 3 C35 C42 H39 CONECT C40 3 N36 N43 N44 CONECT C41 3 C38 C45 H41 CONECT C42 3 C39 C45 H42 CONECT N43 2 C40 H43 CONECT N44 3 C40 H441 H442 CONECT C45 3 C41 C42 H45 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 N43 CONECT H441 1 N44 CONECT H442 1 N44 CONECT H45 1 C45 END HET OSC 89 HETSYN OSC OSCILLARIN, (2R,3AS,6R,7AS)-6-HYDROXY-1-{(2R)-2-[(2R)-2 HETSYN 2 OSC -HYDROXY-3-PHENYL-PROPIONYLAMINO]-3-PHENYL-PROPIONYL}-O HETSYN 3 OSC CTAHYDORO-INDOLE-2-CARBOXYLIC ACID [2-(1-CARBAMIMIDOYL- HETSYN 4 OSC 2,5-DIHYDRO-1H-PYRROL-3-YL)-ETHYL]-AMIDE HETNAM OSC (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDR HETNAM 2 OSC O-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY- HETNAM 3 OSC 3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CA HETNAM 4 OSC RBOXAMIDE FORMUL OSC C34 H44 N6 O5 RESIDUE OSE 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB S CONECT C 3 CA O OXT CONECT O 1 C CONECT S 4 OG O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S H3S CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3S 1 O3S CONECT HXT 1 OXT END HET OSE 18 HETNAM OSE O-SULFO-L-SERINE FORMUL OSE C3 H7 N1 O6 S1 RESIDUE OSM 9 CONECT O 1 S CONECT S 3 O C HS CONECT C 4 S N H1 H2 CONECT N 3 C HN1 HN2 CONECT HS 1 S CONECT H1 1 C CONECT H2 1 C CONECT HN1 1 N CONECT HN2 1 N END HET OSM 9 HETNAM OSM 1-(OXIDOSULFANYL)METHANAMINE FORMUL OSM C1 H5 N1 O1 S1 RESIDUE OSP 32 CONECT O3 1 S2 CONECT S2 4 O3 O4 C7 N2 CONECT O4 1 S2 CONECT C7 4 S2 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N2 H101 H102 CONECT N2 3 S2 C10 C4 CONECT C4 3 N2 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 S1 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET OSP 32 HETSYN OSP 4-(1,1-DIOXIDO-1,2-THIAZINAN-2-YL)BENZENESULFONAMIDE HETNAM OSP SULTHIAME FORMUL OSP C10 H14 N2 O4 S2 RESIDUE OSS 41 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 S12 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S9 H81 H82 CONECT S9 2 C8 C10 CONECT C10 4 S9 N11 H101 H102 CONECT N11 3 C10 HN11 HN12 CONECT S12 2 C6 S13 CONECT S13 2 S12 C14 CONECT C14 4 S13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 HO6 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN11 1 N11 CONECT HN12 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO6 1 O16 END HET OSS 41 HETNAM OSS 6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID FORMUL OSS C11 H23 N1 O3 S3 RESIDUE OST 40 CONECT C5 4 O1 H51 H52 H53 CONECT O1 2 C5 C1 CONECT C1 3 O1 O3 C2 CONECT O3 1 C1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 O2 H3 CONECT O2 2 C3 C4 CONECT C4 4 O2 H41 H42 H43 CONECT C6 3 C2 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET OST 40 HETNAM OST METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}AC HETNAM 2 OST RYLATE FORMUL OST C19 H18 O3 RESIDUE OSU 68 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C2' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT C2' 4 O1 C1' C3' O2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O2' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' H1' CONECT O2' 2 C2' C5' CONECT O3' 2 C3' H6 CONECT O4' 2 C4' H7 CONECT O6' 2 C6' C1N CONECT C1N 3 O6' C2N O1N CONECT C2N 4 C1N C3N H2N1 H2N2 CONECT C3N 4 C2N C4N H3N1 H3N2 CONECT C4N 4 C3N C5N H4N1 H4N2 CONECT C5N 4 C4N C6N H5N1 H5N2 CONECT C6N 4 C5N C7N H6N1 H6N2 CONECT C7N 4 C6N C8N H7N1 H7N2 CONECT C8N 4 C7N H8N1 H8N2 H8N3 CONECT O1N 1 C1N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1' 1 O1' CONECT H6 1 O3' CONECT H7 1 O4' CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H3N1 1 C3N CONECT H3N2 1 C3N CONECT H4N1 1 C4N CONECT H4N2 1 C4N CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT H6N1 1 C6N CONECT H6N2 1 C6N CONECT H7N1 1 C7N CONECT H7N2 1 C7N CONECT H8N1 1 C8N CONECT H8N2 1 C8N CONECT H8N3 1 C8N END HET OSU 68 HETSYN OSU N-OCTANOYL-B-D-FRUCTOFURANOSYL-A-D-GLUCOPYRANOSIDE, SUC HETSYN 2 OSU ROSE MONOCAPROYLATE HETNAM OSU N-OCTANOYLSUCROSE FORMUL OSU C20 H36 O12 RESIDUE OTA 28 CONECT N1 3 C2 C6 H1 CONECT C2 4 N1 C3 H21 H22A CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 C15 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT S13 2 C3 C14 CONECT C14 3 S13 C15 N19 CONECT C15 3 C4 C14 C16 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H17 CONECT O18 1 C16 CONECT N19 3 C14 C20 H19 CONECT C20 3 N19 C21 O24 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H22 CONECT O23 1 C21 CONECT O24 1 C20 CONECT H1 1 N1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H17 1 O17 CONECT H19 1 N19 CONECT H22 1 O22 END HET OTA 28 HETNAM OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDI HETNAM 2 OTA NE-3-CARBOXYLIC ACID FORMUL OTA C10 H10 N2 O5 S1 RESIDUE OTB 18 CONECT C 3 O1 O2 O CONECT O1 1 C CONECT O2 2 C HO2 CONECT O 2 C C' CONECT C' 4 O C1 C2 C3 CONECT C1 4 C' H11 H12 H13 CONECT C2 4 C' H21 H22 H23 CONECT C3 4 C' H31 H32 H33 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET OTB 18 HETNAM OTB TERTIARY-BUTOXYFORMIC ACID FORMUL OTB C5 H10 O3 RESIDUE OTD 19 CONECT N1 3 C6 C2 HN1 CONECT N3 3 C4 C2 HN3 CONECT C4 3 N3 C5 C41 CONECT C5 3 C4 C6 H5 CONECT C6 4 N1 C5 C61 H6 CONECT O61 1 C61 CONECT C61 3 C6 O61 O62 CONECT O62 2 C61 HO62 CONECT C41 3 C4 O42 O41 CONECT O42 2 C41 HO42 CONECT O41 1 C41 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO62 1 O62 CONECT HO42 1 O42 END HET OTD 19 HETSYN OTD HDDP HETNAM OTD 2-OXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4,6-DICARBOXYLIC ACI HETNAM 2 OTD D FORMUL OTD C6 H6 N2 O5 RESIDUE OTE 55 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 O9 H81 H82 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 H21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 O21 END HET OTE 55 HETNAM OTE 2-{2-[2-(2-OCTYLOXY-ETHOXY)-ETHOXYL]-ETHOXY}ETHANOL FORMUL OTE C16 H34 O5 RESIDUE OTG 40 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C8' HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' C8' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C1' H7'1 H7'2 H7'3 CONECT C8' 3 N2 C2' O8' CONECT O8' 1 C8' CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET OTG 40 HETNAM OTG ORTHO-TOLUOYLGLUCOSAMINE FORMUL OTG C14 H19 N1 O6 RESIDUE OTP 117 CONECT O7 2 P2 HO7 CONECT P2 4 O7 O5 O6 O4 CONECT O5 1 P2 CONECT O6 2 P2 HO6 CONECT O4 2 P2 P1 CONECT P1 4 O4 O2 O3 O1 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O1 2 P1 C40 CONECT C40 4 O1 C39 H401 H402 CONECT C39 3 C40 C37 H39 CONECT C37 3 C39 C38 C36 CONECT C38 4 C37 H381 H382 H383 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 3 C35 C32 H34 CONECT C32 3 C34 C33 C31 CONECT C33 4 C32 H331 H332 H333 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 3 C30 C27 H29 CONECT C27 3 C29 C28 C26 CONECT C28 4 C27 H281 H282 H283 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 3 C25 C22 H24 CONECT C22 3 C24 C23 C21 CONECT C23 4 C22 H231 H232 H233 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 3 C20 C17 H19 CONECT C17 3 C19 C18 C16 CONECT C18 4 C17 H181 H182 H183 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 C12 H14 CONECT C12 3 C14 C13 C11 CONECT C13 4 C12 H131 H132 H133 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 3 C10 C7 H9 CONECT C7 3 C9 C8 C6 CONECT C8 4 C7 H81 H82 H83 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 C2 H4 CONECT C2 3 C4 C3 C1 CONECT C3 4 C2 H31 H32 H33 CONECT C1 4 C2 H11 H12 H13 CONECT HO7 1 O7 CONECT HO6 1 O6 CONECT HO3 1 O3 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H34 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET OTP 117 HETSYN OTP OCTAPRENYL PYROPHOSPHATE HETNAM OTP (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAM HETNAM 2 OTP ETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDR HETNAM 3 OTP OGEN DIPHOSPHATE FORMUL OTP C40 H68 O7 P2 RESIDUE OTR 22 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 N8 H81 H82 CONECT N8 3 C8 HN81 HN82 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H2 1 C2 END HET OTR 22 HETSYN OTR R-OCTOPAMINE HETNAM OTR 4-(2R-AMINO-1-HYDROXYETHYL)PHENOL FORMUL OTR C8 H11 N1 O2 RESIDUE OTS 22 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 N8 H81 H82 CONECT N8 3 C8 HN81 HN82 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET OTS 22 HETSYN OTS S-OCTOPAMINE HETNAM OTS 4-(2S-AMINO-1-HYDROXYETHYL)PHENOL FORMUL OTS C8 H11 N1 O2 RESIDUE OTY 25 CONECT OD1 1 CD1 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 OD1 CG CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HH 1 OH CONECT HE1 1 CE1 CONECT HXT 1 OXT END HET OTY 25 HETNAM OTY 2-AMINO-3-(4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIENYL)PROPANOI HETNAM 2 OTY C ACID FORMUL OTY C9 H11 N1 O4 RESIDUE OUT 7 CONECT N 3 C HN1 HN2 CONECT C 3 N O1 O2 CONECT O1 1 C CONECT O2 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 O2 END HET OUT 7 HETNAM OUT CARBAMIC ACID FORMUL OUT C1 H3 N1 O2 RESIDUE OVA 47 CONECT C5 4 C4 C6 H51 H52 CONECT C4 3 C5 C3 O41 CONECT C3 4 C4 C2 O31 H3 CONECT C2 4 C3 C1 C21 O1 CONECT C1 4 C2 C6 O11 C11 CONECT C6 4 C5 C1 H61 H62 CONECT O11 2 C1 H12 CONECT C11 4 C1 H111 H112 H113 CONECT C21 4 C2 C22 C2A O2A CONECT C22 4 C21 C23 O2A H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C2B C2C CONECT C2A 4 C21 HA1 HA2 HA3 CONECT O2A 2 C21 C22 CONECT C2B 4 C25 HB1 HB2 HB3 CONECT C2C 4 C25 HC1 HC2 HC3 CONECT O31 2 C3 C31 CONECT C31 4 O31 H11 H12A H13 CONECT O41 1 C4 CONECT O1 2 C2 HO1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H12 1 O11 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT HA1 1 C2A CONECT HA2 1 C2A CONECT HA3 1 C2A CONECT HB1 1 C2B CONECT HB2 1 C2B CONECT HB3 1 C2B CONECT HC1 1 C2C CONECT HC2 1 C2C CONECT HC3 1 C2C CONECT H11 1 C31 CONECT H12A 1 C31 CONECT H13 1 C31 CONECT HO1 1 O1 END HET OVA 47 HETSYN OVA OVALICIN HETNAM OVA 3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHY HETNAM 2 OVA L-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE FORMUL OVA C16 H26 O5 RESIDUE OX 1 END HET OX 1 HETNAM OX BOUND OXYGEN FORMUL OX O1 RESIDUE OX1 38 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H4 CONECT C3 3 C1 C6 C7 CONECT C4 3 C1 C5 H2 CONECT C5 3 C2 C4 H3 CONECT C6 3 C2 C3 C8 CONECT C7 4 C3 C9 O1 C11 CONECT C8 4 C6 C10 O2 C14 CONECT C9 4 C7 C17 H12 H13 CONECT O1 2 C7 O2 CONECT C10 4 C8 H5 H6 H7 CONECT O2 2 C8 O1 CONECT C11 3 C7 C13 C14 CONECT C12 3 C15 C16 H9 CONECT C13 3 C11 C16 H11 CONECT C14 3 C8 C11 C15 CONECT C15 3 C12 C14 H8 CONECT C16 3 C12 C13 H10 CONECT C17 4 C9 C18 H14 H15 CONECT C18 3 C17 O3 O4 CONECT O3 2 C18 H16 CONECT O4 1 C18 CONECT H1 1 C1 CONECT H4 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H9 1 C12 CONECT H11 1 C13 CONECT H8 1 C15 CONECT H10 1 C16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 O3 END HET OX1 38 HETNAM OX1 [2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE FORMUL OX1 C18 H16 O4 RESIDUE OX2 31 CONECT C1 4 C2 O5 C7 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 2 N2 C8 CONECT N2 2 N1 C7 CONECT C7 3 C1 N2 O7 CONECT O7 2 C7 C8 CONECT C8 3 N1 O7 C9 CONECT C9 4 C8 H91 H92 H93 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET OX2 31 HETNAM OX2 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE FORMUL OX2 C9 H14 N2 O6 RESIDUE OX3 35 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N8 H7 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 3 O9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET OX3 35 HETNAM OX3 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME FORMUL OX3 C14 H17 N1 O3 RESIDUE OX4 35 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N8 H7 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 3 O9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET OX4 35 HETNAM OX4 3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OX HETNAM 2 OX4 IME FORMUL OX4 C14 H16 F1 N1 O3 RESIDUE OX5 34 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N8 H7 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 3 O9 C8 O2 CONECT C8 4 C10 C12 H81 H82 CONECT C9 4 C12 H91 H92 H93 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C8 C9 C11 C13 CONECT C13 4 C12 H131 H132 H133 CONECT O2 1 C10 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 END HET OX5 34 HETNAM OX5 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME FORMUL OX5 C13 H17 N1 O3 RESIDUE OXA 8 CONECT O1 1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET OXA 8 HETNAM OXA OXYDIMETHYLENE GROUP FORMUL OXA C2 H5 O1 RESIDUE OXC 16 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 N5 CG H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N1 N5 O6 CONECT O6 1 C6 CONECT CG 3 C4 OD1 OD2 CONECT OD1 2 CG HD1 CONECT OD2 1 CG CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HD1 1 OD1 END HET OXC 16 HETNAM OXC OXONIC ACID FORMUL OXC C4 H5 N3 O4 RESIDUE OXD 8 CONECT C1 3 C2 O3 O5 CONECT C2 3 C1 O4 O6 CONECT O3 1 C1 CONECT O4 1 C2 CONECT O5 2 C1 H5 CONECT O6 2 C2 H6 CONECT H5 1 O5 CONECT H6 1 O6 END HET OXD 8 HETNAM OXD OXALIC ACID FORMUL OXD C2 H2 O4 RESIDUE OXE 18 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 C2' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 H1'1 H1'2 H1'3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET OXE 18 HETNAM OXE ORTHO-XYLENE FORMUL OXE C8 H10 RESIDUE OXG 15 CONECT N9 2 C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET OXG 15 HETNAM OXG 8-OXOGUANINE FORMUL OXG C5 H3 N5 O2 RESIDUE OXI 30 CONECT C1 3 O1 C3 O2 CONECT O1 1 C1 CONECT C3 3 C1 C2 C4 CONECT C2 3 C3 N1 H2 CONECT N1 3 C2 C9 C12 CONECT C4 3 C3 O4 C10 CONECT O4 1 C4 CONECT C10 3 C4 C9 C5 CONECT C9 3 N1 C10 C8 CONECT C8 3 C9 C7 H8 CONECT C5 3 C10 C6 H5 CONECT C7 3 C8 C6 O7 CONECT C6 3 C5 C7 O6 CONECT O6 2 C6 C11 CONECT O7 2 C7 C11 CONECT C11 4 O6 O7 H111 H112 CONECT C12 4 N1 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT O2 2 C1 HO2 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO2 1 O2 END HET OXI 30 HETNAM OXI OXOLINIC ACID FORMUL OXI C13 H11 N1 O5 RESIDUE OXK 89 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 H11 CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 2 P2 H21 CONECT O22 1 P2 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CM1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 2 P3 H31 CONECT O32 1 P3 CONECT O33 2 P3 H33 CONECT CM1 3 S OM2 CM2 CONECT OM2 1 CM1 CONECT OM3 2 CM2 HM3 CONECT OM4 1 CM2 CONECT CM2 3 CM1 OM3 OM4 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H11 1 O11 CONECT H21 1 O21 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H31 1 O31 CONECT H33 1 O33 CONECT HM3 1 OM3 END HET OXK 89 HETNAM OXK OXALYL-COENZYME A FORMUL OXK C23 H36 N7 O19 P3 S1 RESIDUE OXL 6 CONECT C1 3 C2 O1 O3 CONECT C2 3 C1 O2 O4 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C1 CONECT O4 1 C2 END HET OXL 6 HETNAM OXL OXALATE ION FORMUL OXL C2 O4 2- RESIDUE OXM 9 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 HN1 HN2 CONECT O1 1 C1 CONECT C2 3 C1 O2 O3 CONECT O2 1 C2 CONECT O3 2 C2 HO3 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HO3 1 O3 END HET OXM 9 HETNAM OXM OXAMIC ACID FORMUL OXM C2 H3 N1 O3 RESIDUE OXN 107 CONECT C5 4 C1 C6 H51 H52 CONECT C1 4 C5 C3 C4 C2 CONECT C3 4 C1 H31 H32 H33 CONECT C4 4 C1 H41 H42 H43 CONECT C2 4 C1 H21 H22 H23 CONECT C6 4 C5 C9 C8 C7 CONECT C9 3 C6 C10 C14 CONECT C8 4 C6 H81 H82 H83 CONECT C7 4 C6 H71 H72 H73 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O15 2 C12 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 O27 H261 H262 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 4 C31 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 H341 H342 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 O39 H381 H382 CONECT O39 2 C38 C40 CONECT C40 4 O39 C41 H401 H402 CONECT C41 4 C40 O42 H411 H412 CONECT O42 2 C41 C43 CONECT C43 4 O42 C44 H431 H432 CONECT C44 4 C43 O45 H441 H442 CONECT O45 2 C44 H45 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H45 1 O45 END HET OXN 107 HETSYN OXN ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROX HETSYN 2 OXN YPOLY(OXY-1,2-ETHANEDIYL); TRITON X-100 HETNAM OXN OXTOXYNOL-10 FORMUL OXN C34 H62 O11 RESIDUE OXO 1 END HET OXO 1 HETNAM OXO OXO GROUP FORMUL OXO O1 RESIDUE OXP 14 CONECT C2 3 C3 O3 C1 CONECT C3 3 C2 C4 H3 CONECT C5 4 C4 H51 H52 H53 CONECT O3 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C4 3 C3 C5 H4 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HO2 1 O2 CONECT H4 1 C4 END HET OXP 14 HETNAM OXP 2-OXO-3-PENTENOIC ACID FORMUL OXP C5 H6 O3 RESIDUE OXQ 11 CONECT O9 2 C6 HO9 CONECT C6 3 O9 O8 C2 CONECT O8 1 C6 CONECT C2 3 C6 C1 N3 CONECT C1 3 C2 O7 N5 CONECT O7 2 C1 HO7 CONECT N3 2 C2 O4 CONECT O4 2 N3 N5 CONECT N5 2 C1 O4 CONECT HO9 1 O9 CONECT HO7 1 O7 END HET OXQ 11 HETNAM OXQ 4-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXYLIC ACID FORMUL OXQ C3 H2 N2 O4 RESIDUE OXR 50 CONECT O2 1 C4 CONECT C4 3 O2 C3 C5 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 C17 C16 C6 CONECT C17 4 C1 H171 H172 H173 CONECT C16 4 C1 H161 H162 H163 CONECT C5 3 C4 C18 C6 CONECT C18 4 C5 H181 H182 H183 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H191 H192 H193 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H201 H202 H203 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 HO1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 END HET OXR 50 HETNAM OXR 4-OXORETINOL FORMUL OXR C20 H28 O2 RESIDUE OXS 19 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 C5 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 O4 CONECT C5 3 C2 C6 O5 CONECT C6 3 C5 O6 O7 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C4 CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 1 C6 CONECT O7 2 C6 HO7 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 END HET OXS 19 HETNAM OXS 2-OXALOSUCCINIC ACID FORMUL OXS C6 H6 O7 RESIDUE OXT 131 CONECT O71 1 P3' CONECT P3' 4 O71 O81 O91 O3' CONECT O81 2 P3' H81 CONECT O91 2 P3' H91 CONECT O3' 2 P3' C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HA CONECT C1' 4 C2' N92 O4' H1' CONECT N92 3 C1' C77 C82 CONECT C77 3 N92 N32 C52 CONECT N32 2 C77 C22 CONECT C22 3 N32 N12 H22 CONECT N12 2 C22 C62 CONECT C62 3 N12 N62 C52 CONECT N62 3 C62 H621 H622 CONECT C52 3 C77 C62 N72 CONECT N72 2 C52 C82 CONECT C82 3 N92 N72 H82 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P13 CONECT P13 4 O5' O13 O23 O33 CONECT O13 2 P13 H13 CONECT O23 1 P13 CONECT O33 2 P13 P23 CONECT P23 4 O33 O43 O53 O63 CONECT O43 2 P23 H43 CONECT O53 1 P23 CONECT O63 2 P23 C32 CONECT C32 4 O63 C31 H321 H322 CONECT C31 4 C32 C33 C34 C30 CONECT C33 4 C31 H331 H332 H333 CONECT C34 4 C31 H341 H342 H343 CONECT C30 4 C31 O30 C94 H30 CONECT O30 2 C30 HB CONECT C94 3 C30 O94 N84 CONECT O94 1 C94 CONECT N84 3 C94 C74 H84 CONECT C74 4 N84 C64 H741 H742 CONECT C64 4 C74 C54 H641 H642 CONECT C54 3 C64 O54 N44 CONECT O54 1 C54 CONECT N44 3 C54 C35 H44 CONECT C35 4 N44 C25 H351 H352 CONECT C25 4 C35 S15 H251 H252 CONECT S15 2 C25 C40 CONECT C40 4 S15 O41 C42 H40 CONECT O41 2 C40 H41 CONECT C42 3 C40 N43 S16 CONECT N43 3 C42 C71 C47 CONECT C71 4 N43 C51 H711 H712 CONECT C51 3 C71 C41 C61 CONECT C41 3 C51 N41 N31 CONECT N41 3 C41 H411 H412 CONECT N31 2 C41 C21 CONECT C21 3 N31 CM2 N11 CONECT CM2 4 C21 HM21 HM22 HM23 CONECT N11 2 C21 C61 CONECT C61 3 C51 N11 H61 CONECT C47 3 N43 CM4 C56 CONECT CM4 4 C47 HM41 HM42 HM43 CONECT S16 2 C42 C56 CONECT C56 3 C47 S16 C66 CONECT C66 4 C56 C76 H661 H662 CONECT C76 4 C66 O76 H761 H762 CONECT O76 2 C76 PA CONECT PA 4 O76 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT H81 1 O81 CONECT H91 1 O91 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT HA 1 O2' CONECT H1' 1 C1' CONECT H82 1 C82 CONECT H22 1 C22 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H13 1 O13 CONECT H43 1 O43 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H30 1 C30 CONECT HB 1 O30 CONECT H84 1 N84 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H44 1 N44 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H40 1 C40 CONECT H41 1 O41 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H61 1 C61 CONECT H411 1 N41 CONECT H412 1 N41 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B END HET OXT 131 HETNAM OXT 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1R,11R,1 HETNAM 2 OXT 5S,17R)-19-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-H HETNAM 3 OXT YDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-1,11,15,17 HETNAM 4 OXT -TETRAHYDROXY-12,12-DIMETHYL-15,17-DIOXIDO-6,10-DIOXO-1 HETNAM 5 OXT 4,16,18-TRIOXA-2-THIA-5,9-DIAZA-15,17-DIPHOSPHANONADEC- HETNAM 6 OXT 1-YL}-5-(2-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ET HETNAM 7 OXT HYL)-4-METHYL-1,3-THIAZOL-3-IUM FORMUL OXT C34 H55 N11 O24 P5 S2 1+ RESIDUE OXX 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD2 OD1 CONECT OD2 1 CG CONECT OD1 2 CG C2 CONECT C2 3 OD1 O3 C1 CONECT O3 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 1 C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HO4 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO4 1 OXT END HET OXX 20 HETNAM OXX OXALYL-ASPARTYL ANHYDRIDE FORMUL OXX C6 H6 N1 O7 1- RESIDUE OXY 2 CONECT O1 1 O2 CONECT O2 1 O1 END HET OXY 2 HETNAM OXY OXYGEN MOLECULE FORMUL OXY O2 RESIDUE OXZ 21 CONECT C6 4 C5 O6 H1C1 H1C2 CONECT C5 4 C6 C4 O5 H2 CONECT C4 4 C5 C3 O4 H3 CONECT C3 4 C4 C2 O3 H4 CONECT C2 4 C3 N1 H5C1 H5C2 CONECT O6 2 C6 HA CONECT O5 2 C5 N1 CONECT O4 2 C4 HB CONECT O3 2 C3 HC CONECT N1 3 C2 O5 H1 CONECT H1C1 1 C6 CONECT H1C2 1 C6 CONECT H2 1 C5 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5C1 1 C2 CONECT H5C2 1 C2 CONECT HA 1 O6 CONECT HB 1 O4 CONECT HC 1 O3 CONECT H1 1 N1 END HET OXZ 21 HETNAM OXZ TETRAHYDROOXAZINE FORMUL OXZ C5 H11 N1 O4 RESIDUE P 44 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C6A H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 4 N2 C7A H6A1 H6A2 CONECT C7A 4 C6A C8A H7A1 H7A2 CONECT C8A 4 N1 C7A H8A1 H8A2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 N2 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A END HET P 44 HETNAM P 2'-DEOXY-N1,N2-PROPANO GUANOSINE MONOPHOSPHATE FORMUL P C13 H18 N5 O7 P1 RESIDUE P01 52 CONECT CL1 1 C5A CONECT C5A 3 CL1 C6A C4A CONECT C6A 3 C5A C1A H6A CONECT C1A 3 C6A C2A N6 CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C5A C3A H4A CONECT N6 3 C1A C6 HN6 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 C10 C8 CONECT C10 4 N9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C8 3 N7 N9 H8 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N21 CONECT N1 2 C6 C2 CONECT N21 3 C2 C22 H21 CONECT C22 4 N21 C25 C23 H22 CONECT C25 4 C22 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 H24 CONECT H6A 1 C6A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H8 1 C8 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 END HET P01 52 HETSYN P01 PURVALANOL A HETNAM P01 2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL HETNAM 2 P01 }AMINO)-3-METHYLBUTAN-1-OL FORMUL P01 C19 H25 Cl1 N6 O1 RESIDUE P0E 122 CONECT O1 2 C2 C11 CONECT C2 4 O1 C3 C4 H2 CONECT C3 4 C2 O5 H31A H32A CONECT C4 4 C2 O6 H41 H42 CONECT O5 2 C3 C13 CONECT O6 2 C4 P8 CONECT O7 1 P8 CONECT P8 4 O6 O7 O9 O10 CONECT O9 2 P8 HO9 CONECT O10 2 P8 C47 CONECT C11 3 O1 O12 C15 CONECT O12 1 C11 CONECT C13 3 O5 O14 C24 CONECT O14 1 C13 CONECT C15 4 C11 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C34 H23 CONECT C24 4 C13 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 4 C32 C35 H331 H332 CONECT C34 4 C23 C42 H341 H342 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 H411 H412 H413 CONECT C42 4 C34 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT C47 4 O10 C48 H471 H472 CONECT C48 4 C47 O49 H481 H482 CONECT O49 2 C48 H49 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO9 1 O9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H49 1 O49 END HET P0E 122 HETSYN P0E (2S)-2-[(9E)-HEXADEC-9-ENOYLOXY]-3-{[HYDROXY(2-HYDROXYE HETSYN 2 P0E THOXY)PHOSPHORYL]OXY}PROPYL (9E)-OCTADEC-9-ENOATE HETNAM P0E PHOSPHATIDYL ETHANOL FORMUL P0E C39 H73 O9 P1 RESIDUE P0P 29 CONECT O3 2 C3 HO3 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 O3 C2 C4 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 O4A O4B H4A CONECT O4A 2 C4A H1 CONECT O4B 2 C4A H4B CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4A 1 C4A CONECT H1 1 O4A CONECT H4B 1 O4B CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H2P 1 O2P CONECT H3P 1 O3P END HET P0P 29 HETNAM P0P [4-(DIHYDROXYMETHYL)-5-HYDROXY-6-METHYLPYRIDIN-3-YL]MET HETNAM 2 P0P HYL DIHYDROGEN PHOSPHATE FORMUL P0P C8 H12 N1 O7 P1 RESIDUE P10 64 CONECT C12 3 C2 O13 C14 CONECT C2 4 C12 O1 H021 H022 CONECT O1 2 C2 H01 CONECT O13 1 C12 CONECT C14 4 C12 C15 N23 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N23 3 C14 C24 H23 CONECT C24 3 N23 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 N34 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT N34 3 C26 C35 H34 CONECT C35 3 N34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 C38 CONECT C38 4 O37 C39 H381 H382 CONECT C39 3 C38 C40 C44 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 N43 H42 CONECT N43 2 C42 C44 CONECT C44 3 C39 N43 H44 CONECT H021 1 C2 CONECT H022 1 C2 CONECT H01 1 O1 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 N23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 N34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H44 1 C44 END HET P10 64 HETNAM P10 [1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENY HETNAM 2 P10 L-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER FORMUL P10 C27 H29 N3 O5 RESIDUE P11 122 CONECT C2 3 N3 N2 C1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 N2 H5 CONECT N2 3 C2 C5 C3 CONECT C3 4 N2 H31 H32A H33 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C9 HN1 CONECT C7 3 C8 N5 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 C9 N5 H10 CONECT N5 3 C7 C10 C11 CONECT C11 4 N5 H111 H112 H113 CONECT C6 3 C7 O2 N4 CONECT O2 1 C6 CONECT N4 3 C6 C13 HN4 CONECT C13 4 N4 C14 H131 H132 CONECT C14 4 C13 C12 H141 H142 CONECT C12 3 C14 O3 N6 CONECT O3 1 C12 CONECT N6 3 C12 C18 HN6 CONECT C16 3 N9 N8 C15 CONECT N9 2 C16 C18 CONECT C18 3 N6 N9 C19 CONECT C19 3 C18 N8 H19 CONECT N8 3 C16 C19 C17 CONECT C17 4 N8 H171 H172 H173 CONECT C15 3 C16 O4 N7 CONECT O4 1 C15 CONECT N7 3 C15 C21 HN7 CONECT C21 4 N7 C22 H211 H212 CONECT C22 4 C21 C20 H221 H222 CONECT C20 3 C22 O5 N10 CONECT O5 1 C20 CONECT N10 3 C20 C26 H10N CONECT C24 3 N13 N12 C23 CONECT N13 2 C24 C26 CONECT C26 3 N10 N13 C27 CONECT C27 3 C26 N12 H27 CONECT N12 3 C24 C27 C25 CONECT C25 4 N12 H251 H252 H253 CONECT C23 3 C24 O6 N11 CONECT O6 1 C23 CONECT N11 3 C23 C31 H11N CONECT C29 3 C30 N15 C28 CONECT C30 3 C29 C31 H30 CONECT C31 3 N11 C30 C32 CONECT C32 3 C31 N15 H32 CONECT N15 3 C29 C32 C33 CONECT C33 4 N15 H331 H332 H333 CONECT C28 3 C29 O7 N14 CONECT O7 1 C28 CONECT N14 3 C28 C35 H14N CONECT C35 4 N14 C36 H351 H352 CONECT C36 4 C35 C34 H361 H362 CONECT C34 3 C36 O8 N16 CONECT O8 1 C34 CONECT N16 3 C34 C37 H16N CONECT C37 4 N16 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 N17 H391 H392 CONECT N17 4 C39 C40 C41 H17N CONECT C40 4 N17 H401 H402 H403 CONECT C41 4 N17 H411 H412 H413 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN4 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN6 1 N6 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN7 1 N7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H10N 1 N10 CONECT H27 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H11N 1 N11 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H14N 1 N14 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H16N 1 N16 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H17N 1 N17 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET P11 122 HETNAM P11 IMIDAZOLE-PYRROLE-BETA ALANINE-IMIDAZOLE-BETA ALANINE-I HETNAM 2 P11 MIDAZOLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE FORMUL P11 C41 H56 N17 O8 1+ RESIDUE P12 52 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 OA1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 CA CONECT C1 3 C2 C6 OA CONECT C6 3 C5 C1 H6 CONECT OA 2 C1 CB CONECT CB 4 OA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 4 CD HE1 HE2 HE3 CONECT CG1 4 CD1 NB HG11 HG12 CONECT CD1 4 CG1 NE1 HD11 HD12 CONECT NE1 3 CD1 CD2 CZ CONECT CD2 4 NE1 CG2 HD21 HD22 CONECT CG2 4 CD2 NB HG21 HG22 CONECT NB 4 CG1 CG2 CA HB CONECT CA 4 C2 NB HA1 HA2 CONECT CZ 3 NE1 NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT OA1 2 C4 CB1 CONECT CB1 4 OA1 HB11 HB12 HB3 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 NE CONECT HE2 1 NE CONECT HE3 1 NE CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HB 1 NB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB3 1 CB1 END HET P12 52 HETSYN P12 RBT205 INHIBITOR HETNAM P12 4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOX HETNAM 2 P12 YBENZYL]PIPERAZIN-1-IUM FORMUL P12 C16 H29 N5 O2 2+ RESIDUE P13 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C51 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CA1 CONECT C5 3 C4 C6 O CONECT C6 3 C1 C5 H6 CONECT N 3 CB HN1A HN2 CONECT CB 4 N CA HB1 HB2 CONECT CA 4 CB C HA1 HA2 CONECT C 4 CA O HC1 HC2 CONECT O 2 C5 C CONECT CA1 4 C4 NB HA11 HA12 CONECT NB 3 CA1 CG HB11 CONECT CG 4 NB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CH1 CH2 CONECT CH1 4 NE CI1 HH11 HH12 CONECT CI1 4 CH1 NJ HI11 HI12 CONECT NJ 3 CI1 CI2 HJ1 CONECT CI2 4 NJ CH2 HI21 HI22 CONECT CH2 4 NE CI2 HH21 HH22 CONECT N1 3 C21 C81 HN1 CONECT C21 3 N1 C31 H2 CONECT C31 3 C21 C91 H31 CONECT C41 3 C51 C91 H4 CONECT C51 3 C2 C41 C61 CONECT C61 3 C51 C71 H61 CONECT C71 3 C61 C81 H7 CONECT C81 3 N1 C71 C91 CONECT C91 3 C31 C41 C81 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1A 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 NB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HI11 1 CI1 CONECT HI12 1 CI1 CONECT HJ1 1 NJ CONECT HI21 1 CI2 CONECT HI22 1 CI2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HN1 1 N1 CONECT H2 1 C21 CONECT H31 1 C31 CONECT H4 1 C41 CONECT H61 1 C61 CONECT H7 1 C71 END HET P13 63 HETSYN P13 RBT550 INHIBITOR HETNAM P13 N-[2-(3-AMINOPROPOXY)-5-(1H-INDOL-5-YL)BENZYL]-N-(2-PIP HETNAM 2 P13 ERAZIN-1-YLETHYL)AMINE FORMUL P13 C24 H33 N5 O1 RESIDUE P14 56 CONECT C1 3 C2 C6 OA CONECT C2 3 C1 C3 CA CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT OA 2 C1 CB CONECT CB 4 OA CG HB1 HB2 CONECT CG 4 CB ND HG1 HG2 CONECT ND 3 CG CE HD CONECT CE 3 ND NZ1 NZ2 CONECT NZ1 3 CE HZ11 HZ12 CONECT NZ2 3 CE HZ21 HZ22 CONECT CA 4 C2 NB HA1 HA2 CONECT NB 3 CA CG1 HB11 CONECT CG1 4 NB CD HG11 HG12 CONECT CD 4 CG1 CE1 HD1 HD2 CONECT CE1 4 CD CZ HE1 HE2 CONECT CZ 4 CE1 NH HZ1 HZ2 CONECT NH 3 CZ CI HH CONECT CI 3 NH NJ1 NJ2 CONECT NJ1 3 CI HJ11 HJ12 CONECT NJ2 3 CI HJ21 HJ22 CONECT O1 2 C4 C11 CONECT C11 4 O1 H11 H12 H13 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD 1 ND CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HZ21 1 NZ2 CONECT HZ22 1 NZ2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB11 1 NB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE1 CONECT HE2 1 CE1 CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HH 1 NH CONECT HJ11 1 NJ1 CONECT HJ12 1 NJ1 CONECT HJ21 1 NJ2 CONECT HJ22 1 NJ2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 END HET P14 56 HETSYN P14 RBT203 INHIBITOR HETNAM P14 N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]MET HETNAM 2 P14 HYL}-4-METHOXYPHENOXY)ETHYL]GUANIDINE FORMUL P14 C16 H31 N7 O2 2+ RESIDUE P15 48 CONECT C13 4 O6 H131 H132 H133 CONECT O6 2 C13 C12 CONECT C12 4 O6 C11 H121 H122 CONECT C11 4 C12 O5 H111 H112 CONECT O5 2 C11 C10 CONECT C10 4 O5 C9 H101 H102 CONECT C9 4 C10 O4 H91 H92 CONECT O4 2 C9 C8 CONECT C8 4 O4 C7 H81 H82 CONECT C7 4 C8 O3 H71 H72 CONECT O3 2 C7 C6 CONECT C6 4 O3 C5 H61 H62 CONECT C5 4 C6 O2 H51 H52 CONECT O2 2 C5 C4 CONECT C4 4 O2 C3 H41 H42 CONECT C3 4 C4 O1 H31 H32 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H21 H22 CONECT C1 4 C2 OXT H11 H12 CONECT OXT 2 C1 HOXT CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HOXT 1 OXT END HET P15 48 HETNAM P15 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL FORMUL P15 C13 H28 O7 RESIDUE P16 45 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N9 C8 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N11 N15 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 C16 C14 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 O21 N19 CONECT O21 1 C18 CONECT N19 3 C18 C14 C20 CONECT C14 3 C13 N19 N15 CONECT N15 2 C10 C14 CONECT C20 4 N19 H201 H202 H203 CONECT C22 3 C17 C27 C23 CONECT C27 3 C22 CL28 C26 CONECT CL28 1 C27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 CL29 CONECT CL29 1 C23 CONECT C8 3 C3 C7 H8 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H8 1 C8 END HET P16 45 HETSYN P16 PD166326 HETNAM P16 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMIN HETNAM 2 P16 O}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE FORMUL P16 C21 H16 Cl2 N4 O2 RESIDUE P17 45 CONECT S2 2 C3 C1 CONECT C3 3 S2 C8 C4 CONECT C8 3 C3 C7 H10 CONECT C7 3 C8 N9 C6 CONECT N9 3 C7 C10 H1 CONECT C10 3 N9 N15 N11 CONECT N15 2 C10 C14 CONECT C14 3 N15 N19 C13 CONECT N19 3 C14 C20 C18 CONECT C20 4 N19 H4 H5 H6 CONECT C18 3 N19 O21 C17 CONECT O21 1 C18 CONECT C17 3 C18 C22 C16 CONECT C22 3 C17 C27 C23 CONECT C27 3 C22 C26 CL2 CONECT CL1 1 C23 CONECT C26 3 C27 C25 H7 CONECT C25 3 C26 C24 H8 CONECT C24 3 C25 C23 H9 CONECT C23 3 C22 CL1 C24 CONECT CL2 1 C27 CONECT C16 3 C17 C13 H3 CONECT C13 3 C14 C16 C12 CONECT C12 3 C13 N11 H2 CONECT N11 2 C10 C12 CONECT C6 3 C7 C5 H16 CONECT C5 3 C6 C4 H15 CONECT C4 3 C3 C5 H14 CONECT C1 4 S2 H11 H12 H13 CONECT H10 1 C8 CONECT H1 1 N9 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C26 CONECT H8 1 C25 CONECT H9 1 C24 CONECT H3 1 C16 CONECT H2 1 C12 CONECT H16 1 C6 CONECT H15 1 C5 CONECT H14 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET P17 45 HETSYN P17 PD173955 HETNAM P17 6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PH HETNAM 2 P17 ENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE FORMUL P17 C21 H16 Cl2 N4 O1 S1 RESIDUE P1A 77 CONECT C5 4 C10 C4 C6 H5 CONECT C10 4 C5 C1 C9 C19 CONECT C1 4 C10 C2 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C5 C3 H41 H42 CONECT C9 4 C10 C11 C8 H9 CONECT C19 4 C10 H191 H192 H193 CONECT C11 4 C9 C12 H111 H112 CONECT C8 3 C9 C14 C7 CONECT C12 4 C11 C13 H121 H122 CONECT C14 4 C8 C13 O14 C15 CONECT C13 4 C12 C14 C18 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C17 4 C13 C20 C16 H17 CONECT O14 2 C14 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C20 4 C17 C22 O20 C21 CONECT C16 4 C17 C15 H161 H162 CONECT C22 4 C20 O22 C23 H22 CONECT O20 2 C20 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C6 3 C5 C7 O6 CONECT C7 3 C8 C6 H7 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT O22 2 C22 H1 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O6 1 C6 CONECT H5 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H9 1 C9 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H17 1 C17 CONECT H14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H7 1 C7 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H1 1 O22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET P1A 77 HETSYN P1A PONASTERONE A, 25-DEOXYECDYSTERONE, 25-DEOXY-20-HYDROXY HETSYN 2 P1A ECDYSONE, HETNAM P1A 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE FORMUL P1A C27 H44 O6 RESIDUE P1C 43 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 N29 S H16 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT N29 3 C13 C16 C30 CONECT C30 3 N29 C31 C32 CONECT C31 3 C30 O42 O43 CONECT C32 3 C30 C33 C37 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 S H371 H372 CONECT O42 2 C31 H421 CONECT O43 1 C31 CONECT S 2 C16 C37 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H16 1 C16 CONECT H20 1 O20 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H421 1 O42 END HET P1C 43 HETNAM P1C DEACETOXYCEPHALOSPORIN-C FORMUL P1C C14 H19 N3 O6 S1 RESIDUE P1D 41 CONECT O3 2 P HO3 CONECT P 4 O3 O4 O2 C1P CONECT O4 2 P HO4 CONECT O2 1 P CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 4 C1P O3' O2' H1 CONECT O3' 2 C1 C3' CONECT O2' 2 C1 C2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C4 C6 CONECT C4 3 C9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H1 1 C1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT HN1 1 N1 END HET P1D 41 HETSYN P1D 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE HETNAM P1D ((2S,3AS,4R,6S)-4-(HYDROXYMETHYL)-6-(4-OXO-4,5-DIHYDRO- HETNAM 2 P1D 3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-TETRAHYDROFURO[3,4-D][ HETNAM 3 P1D 1,3]DIOXOL-2-YL)METHYLPHOSPHONIC ACID FORMUL P1D C13 H16 N3 O8 P1 RESIDUE P1G 42 CONECT O3 2 P HO3 CONECT P 4 O3 O4 O2 C1P CONECT O4 2 P HO4 CONECT O2 1 P CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 4 C1P O3' O2' H1 CONECT O3' 2 C1 C3' CONECT O2' 2 C1 C2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H1 1 C1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET P1G 42 HETSYN P1G GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE HETNAM P1G ((2R,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL) HETNAM 2 P1G -6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-Y HETNAM 3 P1G L)METHYLPHOSPHONIC ACID FORMUL P1G C12 H16 N5 O8 P1 RESIDUE P1H 93 CONECT O9 1 P2 CONECT P2 4 O9 O8 O7 O10 CONECT O8 2 P2 HO8 CONECT O7 2 P2 P1 CONECT P1 4 O7 O2 O3 O1 CONECT O2 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H11 H12A CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 O5 C4 H3 CONECT O5 2 C3 HO5 CONECT C4 4 C3 O6 C5 H4 CONECT O6 2 C4 HO6 CONECT C5 4 C4 N1 O4 H5 CONECT N1 3 C5 C10 C6 CONECT C10 3 N1 N5 C7 CONECT N5 2 C10 C9 CONECT C9 3 N5 N4 H9 CONECT N4 2 C9 C8 CONECT C8 3 N4 N3 C7 CONECT N3 3 C8 HN31 HN32 CONECT C7 3 C10 C8 N2 CONECT N2 2 C7 C6 CONECT C6 3 N1 N2 H61 CONECT O4 2 C2 C5 CONECT O1 2 P1 HO1 CONECT O10 2 P2 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 C13 O11 H12 CONECT C13 4 C12 O12 C14 H13 CONECT O12 2 C13 HO12 CONECT C14 4 C13 O13 C15 H14 CONECT O13 2 C14 HO13 CONECT C15 4 C14 O11 N6 H15 CONECT O11 2 C12 C15 CONECT N6 3 C15 C21 C16 CONECT C21 3 N6 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 4 C20 C17 C22 H19 CONECT C17 3 C19 C18 C16 CONECT C18 3 C17 N7 O14 CONECT N7 3 C18 HN71 HN72 CONECT O14 1 C18 CONECT C16 3 N6 C17 H161 CONECT C22 3 C19 O15 C25 CONECT O15 1 C22 CONECT C25 3 C22 C24 C26 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 N8 H231 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 N8 C29 CONECT N8 2 C23 C27 CONECT C29 4 C27 C28 H291 H292 CONECT C28 4 C29 C30 H281 H282 CONECT C30 4 C28 H301 H302 H303 CONECT HO8 1 O8 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H61 1 C6 CONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT HO13 1 O13 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H161 1 C16 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H261 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET P1H 93 HETSYN P1H 2-PROPYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLE HETSYN 2 P1H OTIDE HETNAM P1H {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-PROPYLISO HETNAM 2 P1H NICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFUR HETNAM 3 P1H AN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL) HETNAM 4 P1H -3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DI HETNAM 5 P1H PHOSPHATE FORMUL P1H C30 H38 N8 O15 P2 RESIDUE P1L 61 CONECT O 1 C CONECT N 3 CA H H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C7 CONECT C7 3 SG O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C 3 O CA OXT CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H4 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HXT 1 OXT END HET P1L 61 HETSYN P1L N-(PHOSPHONACETYL)-L-ASPARTIC ACID HETNAM P1L S-PALMITOYL-L-CYSTEINE FORMUL P1L C19 H37 N1 O3 S1 RESIDUE P1O 95 CONECT O1 2 P1 H1P CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H5 H6 H7 CONECT C4 4 N1 H8 H9 H10 CONECT C5 4 N1 H11 H12 H13 CONECT O4 2 P1 C6 CONECT C6 4 O4 C7 H14 H15 CONECT C7 4 C6 C8 O7 H16 CONECT C8 4 C7 O5 H17 H18 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 H23 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 C13 C15 H27 H28 CONECT C15 4 C14 C16 H29 H30 CONECT C16 4 C15 C17 H31 H32 CONECT C17 4 C16 C18 H33 H34 CONECT C18 4 C17 H35 H36 H37 CONECT O7 2 C7 C19 CONECT C19 3 O7 O8 C20 CONECT O8 1 C19 CONECT C20 4 C19 C21 H38 H39 CONECT C21 4 C20 C22 H40 H41 CONECT C22 4 C21 C23 H42 H43 CONECT C23 4 C22 C24 H44 H45 CONECT C24 4 C23 C25 H46 H47 CONECT C25 4 C24 C26 H48 H49 CONECT C26 4 C25 C27 H50 H51 CONECT C27 4 C26 C28 H52 H53 CONECT C28 4 C27 H54 H55 H56 CONECT H1P 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C17 CONECT H34 1 C17 CONECT H35 1 C18 CONECT H36 1 C18 CONECT H37 1 C18 CONECT H38 1 C20 CONECT H39 1 C20 CONECT H40 1 C21 CONECT H41 1 C21 CONECT H42 1 C22 CONECT H43 1 C22 CONECT H44 1 C23 CONECT H45 1 C23 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C25 CONECT H49 1 C25 CONECT H50 1 C26 CONECT H51 1 C26 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C28 END HET P1O 95 HETNAM P1O 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL P1O C28 H57 N1 O8 P1 1+ RESIDUE P1P 14 CONECT P 3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' H4'1 H4'2 CONECT C3' 4 C4' O3' H3'1 H3'2 CONECT O3' 1 C3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET P1P 14 HETSYN P1P PROPYL-1-PHOSPHATE HETNAM P1P 3-{[OXIDO(OXO)PHOSPHINO]OXY}PROPAN-1-OLATE FORMUL P1P C3 H6 O4 P1 1- RESIDUE P1R 10 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 C2 END HET P1R 10 HETNAM P1R PYRIMIDINE FORMUL P1R C4 H4 N2 RESIDUE P1S 37 CONECT C1 4 O1 C5 H11 H12A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C6 CONECT C3 3 C2 C4 C9 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C1 C4 C11 O5 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C3 C8 H9 CONECT O2 2 C4 C10 CONECT C10 3 O2 C11 C12 CONECT C11 3 C5 C10 C15 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 O4 CONECT C15 3 C11 C14 H15 CONECT O3 2 C13 C16 CONECT C16 4 O3 O4 H161 H162 CONECT O4 2 C14 C16 CONECT O5 2 C5 HO5 CONECT C17 4 C7 O6 H171 H172 CONECT O6 2 C17 HO6 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO5 1 O5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO6 1 O6 END HET P1S 37 HETSYN P1S PISATIN HETNAM P1S (6AR,12AR)-3-(HYDROXYMETHYL)-6H-[1,3]DIOXOLO[5,6][1]BEN HETNAM 2 P1S ZOFURO[3,2-C]CHROMEN-6A(12AH)-OL FORMUL P1S C17 H14 O6 RESIDUE P1T 36 CONECT OP1 2 P HOP1 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HO3A CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N H4A1 H4A2 CONECT N 3 C4A CA HN CONECT CA 3 N CB C CONECT CB 3 CA HB1 HB2 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3A 1 O3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO 1 O END HET P1T 36 HETNAM P1T 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN HETNAM 2 P1T -4-YL}METHYL)AMINO]ACRYLIC ACID FORMUL P1T C11 H15 N2 O7 P1 RESIDUE P1Z 43 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 N2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C11 C7 N1 CONECT C7 3 C8 C6 H7 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C4 H181 H182 CONECT N2 3 C12 C3 N1 CONECT C3 3 N2 C4 O3 CONECT C4 4 C18 C3 C5 H4 CONECT C5 3 C4 N1 O5 CONECT N1 3 C6 N2 C5 CONECT O3 1 C3 CONECT O5 1 C5 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H4 1 C4 END HET P1Z 43 HETNAM P1Z 4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE FORMUL P1Z C19 H20 N2 O2 RESIDUE P20 29 CONECT S 2 C1 HS CONECT C1 4 S C2 H11A H12 CONECT C2 4 C1 C3 C13 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 N9 CONECT C6 3 C3 C7 CL16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 H8 CONECT N9 3 C5 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 2 C10 H11 CONECT N12 3 C10 H121 H122 CONECT C13 3 C2 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H15 CONECT CL16 1 C6 CONECT HS 1 S CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H15 1 O15 END HET P20 29 HETNAM P20 2-(5-{[AMINO(IMINO)METHYL]AMINO}-2-CHLOROPHENYL)-3-SULF HETNAM 2 P20 ANYLPROPANOIC ACID FORMUL P20 C10 H12 Cl1 N3 O2 S1 RESIDUE P21 60 CONECT CL15 1 C11 CONECT C11 3 CL15 C14 C13 CONECT C14 3 C11 C9 H14 CONECT C9 3 C14 C5 H9 CONECT C13 3 C11 C8 H13 CONECT C8 3 C13 C5 H8 CONECT C5 3 C9 C8 C1 CONECT C1 3 C5 O7 N2 CONECT O7 1 C1 CONECT N2 3 C1 C12 C3 CONECT C12 4 N2 C19 1H12 2H12 CONECT C19 4 C12 C23 1H19 2H19 CONECT C3 4 N2 C6 C20 H3 CONECT C6 4 C3 N4 1H6C 2H6C CONECT N4 3 C6 C18 C10 CONECT C18 4 N4 C21 1H18 2H18 CONECT C21 4 C18 C20 1H21 2H21 CONECT C20 4 C3 C21 1H20 2H20 CONECT C10 4 N4 C16 1H10 2H10 CONECT C16 4 C10 C17 1H16 2H16 CONECT C17 3 C16 C24 C25 CONECT C24 3 C17 C28 H24 CONECT C28 3 C24 C29 H28 CONECT C29 3 C28 C27 H29 CONECT C27 3 C29 C25 H27 CONECT C25 3 C17 C27 H25 CONECT C23 4 C19 O22 1H23 2H23 CONECT O22 2 C23 C26 CONECT C26 4 O22 1H26 2H26 3H26 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H8 1 C8 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H3 1 C3 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET P21 60 HETNAM P21 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)p HETNAM 2 P21 iperidin-3-yl]benzamide FORMUL P21 C24 H31 Cl1 N2 O2 RESIDUE P22 19 CONECT C6 4 C7 H61 H62 H63 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H3B 1 O3B END HET P22 19 HETNAM P22 ETHYL DIHYDROGEN DIPHOSPHATE FORMUL P22 C2 H8 O7 P2 RESIDUE P23 22 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 2 PB H2B CONECT O3B 1 PB CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2A 1 O2A CONECT H1B 1 O1B CONECT H2B 1 O2B END HET P23 22 HETNAM P23 PROPYL TRIHYDROGEN DIPHOSPHATE FORMUL P23 C3 H10 O7 P2 RESIDUE P24 26 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 HN91 HN92 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 END HET P24 26 HETSYN P24 PA(24) HETNAM P24 1-(AMINOETHYL)AMINO-4-AMINOBUTANE FORMUL P24 C6 H17 N3 RESIDUE P25 28 CONECT C4 4 CM4 C5 H41 H42 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B END HET P25 28 HETNAM P25 PENTYL TRIHYDROGEN DIPHOSPHATE FORMUL P25 C5 H14 O7 P2 RESIDUE P27 69 CONECT C32 4 C33 C1 H321 H322 CONECT C33 3 C32 C4A C4B CONECT C4A 3 C33 C5A H4A CONECT C4B 3 C33 C5B H4B CONECT C5A 3 C4A C36 H5A CONECT C5B 3 C4B C36 H5B CONECT C36 3 C5A C5B C37 CONECT C37 4 C36 F38 F39 P40 CONECT F38 1 C37 CONECT F39 1 C37 CONECT P40 4 C37 O41 O42 O43 CONECT O41 2 P40 H41 CONECT O42 2 P40 H42 CONECT O43 1 P40 CONECT C1 4 C32 C12 C51 N61 CONECT C12 4 C1 C13 H121 H122 CONECT C13 3 C12 C1A C1B CONECT C1A 3 C13 C2A H1A CONECT C1B 3 C13 C2B H1B CONECT C2A 3 C1A C16 H2A CONECT C2B 3 C1B C16 H2B CONECT C16 3 C2A C2B C17 CONECT C17 4 C16 F18 F19 P20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT P20 4 C17 O21 O22 O23 CONECT O21 2 P20 H21 CONECT O22 2 P20 H22 CONECT O23 1 P20 CONECT C51 3 C1 C6A C6B CONECT C6A 3 C51 C53 H6A CONECT C6B 3 C51 C54 H6B CONECT C55 3 C53 C54 F57 CONECT C53 3 C6A C55 F56 CONECT C54 3 C6B C55 H54 CONECT F56 1 C53 CONECT F57 1 C55 CONECT N61 3 C1 N62 C7B CONECT N62 2 N61 N63 CONECT N63 2 N62 C7A CONECT C7A 3 N63 C7B C8A CONECT C7B 3 N61 C7A C8B CONECT C8A 3 C7A C9A H8A CONECT C8B 3 C7B C9B H8B CONECT C9A 3 C8A C9B H9A CONECT C9B 3 C8B C9A H9B CONECT H321 1 C32 CONECT H322 1 C32 CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H41 1 O41 CONECT H42 1 O42 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H21 1 O21 CONECT H22 1 O22 CONECT H6A 1 C6A CONECT H6B 1 C6B CONECT H54 1 C54 CONECT H8A 1 C8A CONECT H8B 1 C8B CONECT H9A 1 C9A CONECT H9B 1 C9B END HET P27 69 HETNAM P27 {[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-(3,4-DIFLUOROPHENYL) HETNAM 2 P27 PROPANE-1,3-DIYL]BIS[4,1-PHENYLENE(DIFLUOROMETHYLENE)]} HETNAM 3 P27 BIS(PHOSPHONIC ACID) FORMUL P27 C29 H23 F6 N3 O6 P2 RESIDUE P28 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O41 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N8 H8 CONECT C9 3 C8 O9 O10 CONECT O9 1 C9 CONECT O10 2 C9 HO1 CONECT N8 3 C8 C81 HN8 CONECT C81 3 N8 C82 O81 CONECT C82 4 C81 H821 H822 H823 CONECT O81 1 C81 CONECT O41 2 C4 C1' CONECT C1' 3 O41 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' N3 C4' CONECT N3 3 C3' O31 O32 CONECT O31 1 N3 CONECT O32 1 N3 CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO4 CONECT C5' 3 C4' N5 C6' CONECT N5 3 C5' O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 CONECT C6' 3 C1' C5' H6' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO1 1 O10 CONECT HN8 1 N8 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H2' 1 C2' CONECT HO4 1 O4' CONECT H6' 1 C6' END HET P28 44 HETNAM P28 3',5'-DINITRO-N-ACETYL-L-THYRONINE FORMUL P28 C17 H15 N3 O9 RESIDUE P2A 29 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 H7 H8 H9 CONECT O7 2 C2 C6 CONECT C6 3 O7 O8 C7 CONECT O8 1 C6 CONECT C7 4 C6 H10 H11 H12 CONECT HO2 1 O2 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 END HET P2A 29 HETNAM P2A 1,2-DIETHANOYL-SN-GLYCERO-3-PHOSPHATE FORMUL P2A C7 H13 O8 P1 RESIDUE P2C 30 CONECT CL8 1 C1 CONECT C1 3 CL8 C2 C6 CONECT C2 3 C1 O9 C3 CONECT O9 2 C2 O10 CONECT O10 2 O9 O11 CONECT O11 2 O10 H11 CONECT C3 3 C2 CL7 C4 CONECT CL7 1 C3 CONECT C4 3 C3 C5 H4 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 N18 CONECT N18 3 C5 C14 H18 CONECT C14 3 N18 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 H12 CONECT C13 3 C14 C12 C19 CONECT C19 3 C13 O21 O20 CONECT O21 1 C19 CONECT O20 2 C19 H20 CONECT H11 1 O11 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H18 1 N18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H20 1 O20 END HET P2C 30 HETSYN P2C 2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]ETHO HETSYN 2 P2C XY}ETHOXY)PHENYLAMINO]BENZOIC ACID HETNAM P2C 2-[(3,5-DICHLORO-4-TRIOXIDANYLPHENYL)AMINO]BENZOIC ACID FORMUL P2C C13 H9 Cl2 N1 O5 RESIDUE P2G 39 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' C1 CONECT C1 4 O2' P O3' H1 CONECT P 4 C1 O3 O4 O2 CONECT O3 2 P HO3 CONECT O4 2 P HO4 CONECT O2 1 P CONECT O3' 2 C1 C3' CONECT C3' 4 C2' O3' C4' H3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H1 1 C1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET P2G 39 HETSYN P2G GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE HETNAM P2G (2S,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)- HETNAM 2 P2G 6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-YL HETNAM 3 P2G PHOSPHONIC ACID FORMUL P2G C11 H14 N5 O8 P1 RESIDUE P2I 49 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O9 H2 CONECT C3 4 C2 C4 O10 H3 CONECT C4 4 C3 C5 O11 H4 CONECT C5 4 C4 C6 O12 H5 CONECT C6 4 C1 C5 O13 H6 CONECT O1 2 C1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O4 2 P1 C7 CONECT C7 4 O4 C8 H7 H8 CONECT C8 4 C7 O5 C11 H9 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 H10 H11 H12 CONECT C11 4 C8 O7 H13 H14 CONECT O7 2 C11 C12 CONECT C12 3 O7 O8 C13 CONECT O8 1 C12 CONECT C13 4 C12 H15 H16 H17 CONECT O9 2 C2 H18 CONECT O10 2 C3 H19 CONECT O11 2 C4 H20 CONECT O12 2 C5 H21 CONECT O13 2 C6 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 O9 CONECT H19 1 O10 CONECT H20 1 O11 CONECT H21 1 O12 CONECT H22 1 O13 END HET P2I 49 HETNAM P2I 1,2-DIACETOYL-SN-GLYCERO-3-PHOSPHOINOSITOL FORMUL P2I C13 H22 O13 P1 1- RESIDUE P2K 45 CONECT O7 2 C8 HO7 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 HO25 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO25 1 O25 END HET P2K 45 HETNAM P2K POLYETHYLENE GLYCOL PEG2000 FORMUL P2K C12 H26 O7 RESIDUE P2N 42 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O1 H171 H172 CONECT O1 2 C1 C17 CONECT O2 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H3 1 O3 CONECT HA 1 O4 END HET P2N 42 HETNAM P2N (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1 HETNAM 2 P2N H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE FORMUL P2N C17 H19 Cl1 O5 RESIDUE P2O 16 CONECT C13 4 C14 O12 H131 H132 CONECT C9 4 C8 N10 H91 H92 CONECT C11 3 O11 N10 O12 CONECT C8 2 C9 C7 CONECT C7 2 C8 H7 CONECT C14 4 C13 N10 H141 H142 CONECT O11 1 C11 CONECT N10 3 C9 C11 C14 CONECT O12 2 C13 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 END HET P2O 16 HETSYN P2O 1-(PROP-2-YNYL)-OXAZOLIDINE-2-ONE HETNAM P2O 3-PROP-2-YN-1-YL-1,3-OXAZOLIDIN-2-ONE FORMUL P2O C6 H7 N1 O2 RESIDUE P2P 36 CONECT P 4 O1P O2P O3P O6' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O6' 2 P C5' CONECT C5' 4 O6' C4' H5'1 H5'2 CONECT C4' 4 C5' O5' C3' H4' CONECT O5' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O5' C2' N7 H1' CONECT C8 3 N9 N7 H8 CONECT N9 2 C8 C4 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 3 C1' C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 O11 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 H6 CONECT O11 2 C2 HO11 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 C6 CONECT HO11 1 O11 END HET P2P 36 HETSYN P2P PHOSPHORIC ACID MONO-[3,4-DIHYDROXY-5-(5-HYDROXY-BENZOI HETSYN 2 P2P MIDAZOL-1-YL)TETRAHYDRO-FURAN-2-YLMETHYL] ESTER HETNAM P2P N7-(5'-PHOSPHO-ALPHA-RIBOSYL)-2-HYDROXYPURINE FORMUL P2P C10 H13 N4 O8 P1 RESIDUE P2S 40 CONECT OP3 1 P CONECT P 4 OP3 OP1 OP2 NS CONECT OP1 2 P HP1 CONECT OP2 2 P HP2 CONECT NS 2 P S CONECT S 4 NS OS CD CG CONECT OS 1 S CONECT CD 4 S CE HD1 HD2 CONECT CE 4 CD C2 CF HE CONECT C2 3 CE O2T O2 CONECT O2T 1 C2 CONECT O2 2 C2 HO2 CONECT CF 4 CE CH HF1 HF2 CONECT CH 4 CF HH1 HH2 HH3 CONECT CG 4 S CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C1 HA CONECT N 3 CA HN1 HN2 CONECT C1 3 CA O1 O1T CONECT O1 2 C1 HO1 CONECT O1T 1 C1 CONECT HP1 1 OP1 CONECT HP2 1 OP2 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 CE CONECT HO2 1 O2 CONECT HF1 1 CF CONECT HF2 1 CF CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HO1 1 O1 END HET P2S 40 HETSYN P2S N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-SU HETSYN 2 P2S LFONIMIDOYL]BUTANOIC ACID HETNAM P2S (2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL](PHOSPHONO)SULFONI HETNAM 2 P2S MIDOYL]BUTANOIC ACID FORMUL P2S C9 H19 N2 O8 P1 S1 RESIDUE P2T 46 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' CD' HC'1 HC'2 CONECT CD' 4 CC' HD'1 HD'2 HD'3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET P2T 46 HETNAM P2T 2'-O-PROPYL THYMIDINE-5-MONOPHOSPHATE FORMUL P2T C13 H21 N2 O9 P1 RESIDUE P2U 33 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C1' CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 C5 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET P2U 33 HETNAM P2U 2'-DEOXY-PSEUDOURIDINE-5'MONOPHOSPHATE FORMUL P2U C9 H13 N2 O8 P1 RESIDUE P2Y 19 CONECT NA 3 C HNA1 HNA2 CONECT C 4 NA CA H1 H2 CONECT CA 4 C N CB HA CONECT N 3 CA CD H CONECT CD 4 N CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CA CG HB2 HB3 CONECT HNA1 1 NA CONECT HNA2 1 NA CONECT H1 1 C CONECT H2 1 C CONECT HA 1 CA CONECT H 1 N CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB2 1 CB CONECT HB3 1 CB END HET P2Y 19 HETNAM P2Y (2S)-PYRROLIDIN-2-YLMETHYLAMINE FORMUL P2Y C5 H12 N2 RESIDUE P33 52 CONECT O22 2 C21 H22 CONECT C21 4 O22 C20 H211 H212 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H121 H122 CONECT C11 4 C12 O10 H111 H112 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H91 H92 CONECT C8 4 C9 O7 H81 H82 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H61 H62 CONECT C5 4 C6 O4 H51 H52 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22A CONECT O1 2 C2 HO1 CONECT H22 1 O22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT HO1 1 O1 END HET P33 52 HETSYN P33 HEPTAETHYLENE GLYCOL, PEG330 HETNAM P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL FORMUL P33 C14 H30 O8 RESIDUE P34 39 CONECT CAA 4 N HAA1 HAA2 HAA3 CONECT N 3 CAA CAB CA CONECT CAB 4 N HAB1 HAB2 HAB3 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O NAM CONECT O 1 C CONECT NAM 3 C CAP HAM CONECT CAP 3 NAM CAK CAG CONECT CAK 3 CAP CAU HAK CONECT CAU 3 CAK CAT CAR CONECT CAT 3 CAU CAI CAS CONECT CAI 3 CAT CAF HAI CONECT CAF 3 CAI CAE HAF CONECT CAE 3 CAF CAH HAE CONECT CAH 3 CAE CAS HAH CONECT CAS 3 CAT CAH CAQ CONECT CAQ 3 CAS OAD NAN CONECT OAD 1 CAQ CONECT NAN 3 CAQ CAR HAN CONECT CAR 3 CAU NAN CAJ CONECT CAJ 3 CAR CAG HAJ CONECT CAG 3 CAP CAJ HAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HAM 1 NAM CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAN 1 NAN CONECT HAJ 1 CAJ CONECT HAG 1 CAG END HET P34 39 HETNAM P34 N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN HETNAM 2 P34 -2-YL)GLYCINAMIDE FORMUL P34 C17 H17 N3 O2 RESIDUE P3A 136 CONECT O43 1 C42 CONECT C42 3 O43 C44 O41 CONECT C44 4 C42 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 H581 H582 H583 CONECT O41 2 C42 C40 CONECT C40 4 O41 C38 H401 H402 CONECT C38 4 C40 C39 O37 H38 CONECT C39 4 C38 O19 H391 H392 CONECT O19 2 C39 P16 CONECT P16 4 O19 O17 O18 O15 CONECT O17 1 P16 CONECT O18 1 P16 CONECT O15 2 P16 C14 CONECT C14 4 O15 C6 H141 H142 CONECT C6 4 C14 O7 C8 H6 CONECT O7 2 C6 HO7 CONECT C8 4 C6 O9 H81 H82 CONECT O9 2 C8 P10 CONECT P10 4 O9 O12 O13 O11 CONECT O12 1 P10 CONECT O13 1 P10 CONECT O11 2 P10 C1 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C4 O3 H2 CONECT C4 4 C2 O5 H41 H42 CONECT O5 2 C4 HO5 CONECT O3 2 C2 HO3 CONECT O37 2 C38 C21 CONECT C21 3 O37 O20 C22 CONECT O20 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 CONECT HO3 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET P3A 136 HETNAM P3A PHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL FORMUL P3A C41 H78 O15 P2 2- RESIDUE P3D 44 CONECT OAE 2 PAV HOAE CONECT PAV 4 OAE OAF OAC OAQ CONECT OAF 1 PAV CONECT OAC 2 PAV HOAC CONECT OAQ 2 PAV CAN CONECT CAN 4 OAQ CAT HAN1 HAN2 CONECT CAT 3 CAN CAH CAU CONECT CAH 3 CAT NAP HAH CONECT NAP 2 CAH CAR CONECT CAR 3 NAP CAA CAS CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT CAS 3 CAR OAD CAU CONECT OAD 2 CAS HOAD CONECT CAU 3 CAT CAS CAG CONECT CAG 3 CAU NAO HAG1 CONECT NAO 2 CAG CAM CONECT CAM 4 NAO CAL HAM1 HAM2 CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ NAB HAI1 HAI2 CONECT NAB 3 CAI HAB1 HAB2 CONECT HOAE 1 OAE CONECT HOAC 1 OAC CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HOAD 1 OAD CONECT HAG1 1 CAG CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET P3D 44 HETSYN P3D PHOSPHORIC ACID MONO-{4-[(5-AMINO-PENTYLIMINO)-METHYL]- HETSYN 2 P3D 5-HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER HETNAM P3D (4-{(E)-[(5-AMINOPENTYL)IMINO]METHYL}-5-HYDROXY-6-METHY HETNAM 2 P3D LPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL P3D C13 H22 N3 O5 P1 RESIDUE P3F 51 CONECT O4 2 P1 HO4 CONECT P1 4 O4 O2 O3 O1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O1 2 P1 C5 CONECT C5 4 O1 C4 H51 H52 CONECT C4 3 C5 C3 C6 CONECT C3 3 C4 N1 H3 CONECT N1 2 C3 C2 CONECT C2 3 N1 C1 C17 CONECT C1 4 C2 H11 H12A H13A CONECT C17 3 C2 O9 C6 CONECT O9 2 C17 HO9 CONECT C6 3 C4 C17 C7 CONECT C7 3 C6 N2 H7 CONECT N2 2 C7 N3 CONECT N3 3 N2 C8 HN3 CONECT C8 3 N3 O5 C9 CONECT O5 1 C8 CONECT C9 4 C8 N4 H91 H92 CONECT N4 3 C9 C10 HN4 CONECT C10 3 N4 O6 C11 CONECT O6 1 C10 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C18 C15 CONECT C18 4 C16 F2 F1 F3 CONECT F2 1 C18 CONECT F1 1 C18 CONECT F3 1 C18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT HO4 1 O4 CONECT HO2 1 O2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H3 1 C3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT HO9 1 O9 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET P3F 51 HETNAM P3F PHOSPHORIC ACID MONO-(5-HYDROXY-6-METHYL-4-{[2-(2-TRIFL HETNAM 2 P3F UOROMETHYL-BENZOYLAMINO)-ACETYL]-HYDRAZONOMETHYL}-PYRID HETNAM 3 P3F IN-3-YLMETHYL)ESTER FORMUL P3F C18 H18 F3 N4 O7 P1 RESIDUE P3G 43 CONECT C5 4 C6 H51 H5 H52 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H71 H72 CONECT C8 4 C7 O4 H81 H82 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H91 H92 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 H121 H122 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 O7 H141 H142 CONECT O7 2 C14 C15 CONECT C15 4 O7 C16 H151 H152 CONECT C16 4 C15 H16 H162 H161 CONECT H51 1 C5 CONECT H5 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H162 1 C16 CONECT H161 1 C16 END HET P3G 43 HETNAM P3G 3,6,9,12,15-PENTAOXAHEPTADECANE FORMUL P3G C12 H26 O5 RESIDUE P3M 71 CONECT P 4 O1P O2P O3P O6A CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O3P 1 P CONECT C5A 4 OA C4A C6A H5A CONECT OA 2 C5A C1A CONECT C1A 4 OA O1A C2A H1A CONECT O1A 2 C1A C3B CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HOA2 CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HOA3 CONECT C4A 4 C5A C3A O4A H4A CONECT O4A 2 C4A HOA4 CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 P C6A CONECT C5B 4 OB C4B C6B H5B CONECT OB 2 C5B C1B CONECT C1B 4 OB O1B C2B H1B CONECT O1B 2 C1B C3C CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HOB2 CONECT C3B 4 O1A C2B C4B H3B CONECT C4B 4 C5B C3B O4B H4B CONECT O4B 2 C4B HOB4 CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B HOB6 CONECT C5C 4 OC C4C C6C H5C CONECT OC 2 C5C C1C CONECT C1C 4 OC O1C C2C H1C CONECT O1C 2 C1C HOC1 CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HOC2 CONECT C3C 4 O1B C2C C4C H3C CONECT C4C 4 C5C C3C O4C H4C CONECT O4C 2 C4C HOC4 CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O6C 2 C6C HOC6 CONECT HOP1 1 O1P CONECT HOP2 1 O2P CONECT H5A 1 C5A CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT HOA2 1 O2A CONECT H3A 1 C3A CONECT HOA3 1 O3A CONECT H4A 1 C4A CONECT HOA4 1 O4A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H5B 1 C5B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HOB2 1 O2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HOB4 1 O4B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB6 1 O6B CONECT H5C 1 C5C CONECT H1C 1 C1C CONECT HOC1 1 O1C CONECT H2C 1 C2C CONECT HOC2 1 O2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT HOC4 1 O4C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC6 1 O6C END HET P3M 71 HETNAM P3M 1-3 SUGAR RING OF PENTAMANNOSYL 6-PHOSPHATE FORMUL P3M C18 H33 O19 P1 RESIDUE P3P 28 CONECT OTP 2 CP HTP CONECT CP 3 OTP OP CAP CONECT OP 1 CP CONECT CAP 4 CP NP CBP HAP CONECT NP 3 CAP HNP1 HNP2 CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP PDP HGP1 HGP2 CONECT PDP 4 CGP OEA CEP OEB CONECT OEA 1 PDP CONECT CEP 4 PDP HEP1 HEP2 HEP3 CONECT OEB 2 PDP P12 CONECT P12 4 OEB O15 O13 O14 CONECT O15 1 P12 CONECT O13 2 P12 H13 CONECT O14 2 P12 H14 CONECT HTP 1 OTP CONECT HAP 1 CAP CONECT HNP1 1 NP CONECT HNP2 1 NP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HEP1 1 CEP CONECT HEP2 1 CEP CONECT HEP3 1 CEP CONECT H13 1 O13 CONECT H14 1 O14 END HET P3P 28 HETSYN P3P PHOSPHINOTHRICIN PHOSPHATE HETNAM P3P (2S)-2-AMINO-4-[METHYL(PHOSPHONOOXY)PHOSPHORYL]BUTANOIC HETNAM 2 P3P ACID FORMUL P3P C5 H13 N1 O7 P2 RESIDUE P3S 28 CONECT O3A 2 PA HO3 CONECT PA 4 O3A O1A O2A NE CONECT O1A 1 PA CONECT O2A 2 PA HO2 CONECT NE 2 PA SD CONECT SD 4 NE OE CE CG CONECT OE 1 SD CONECT CE 4 SD HEC1 HEC2 HEC3 CONECT CG 4 SD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA OT O CONECT OT 2 C HT CONECT O 1 C CONECT HO3 1 O3A CONECT HO2 1 O2A CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HEC3 1 CE CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HT 1 OT END HET P3S 28 HETNAM P3S L-METHIONINE-S-SULFOXIMINE PHOSPHATE FORMUL P3S C5 H13 N2 O6 P1 S1 RESIDUE P3T 43 CONECT OAE 1 PAU CONECT PAU 4 OAE OAF OAC OAP CONECT OAF 2 PAU HOAF CONECT OAC 2 PAU HOAC CONECT OAP 2 PAU CAM CONECT CAM 4 OAP CAS HAM1 HAM2 CONECT CAS 3 CAM CAH CAT CONECT CAH 3 CAS NAO HAH CONECT NAO 2 CAH CAQ CONECT CAQ 3 NAO CAA CAR CONECT CAA 4 CAQ HAA1 HAA2 HAA3 CONECT CAR 3 CAQ OAD CAT CONECT OAD 2 CAR HOAD CONECT CAT 3 CAS CAR CAG CONECT CAG 4 CAT NAN HAG1 HAG2 CONECT NAN 3 CAG CAL HNAN CONECT CAL 4 NAN CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ NAB HAI1 HAI2 CONECT NAB 3 CAI HAB1 HAB2 CONECT HOAF 1 OAF CONECT HOAC 1 OAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HOAD 1 OAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HNAN 1 NAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET P3T 43 HETSYN P3T PHOSPHORIC ACID MONO-{4-[(4-AMINO-BUTYLAMINO)-METHYL]-5 HETSYN 2 P3T -HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER HETNAM P3T (4-{[(4-AMINOBUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRI HETNAM 2 P3T DIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL P3T C12 H22 N3 O5 P1 RESIDUE P3Y 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C24 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 N11 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 N11 H10 CONECT N11 3 C6 C10 H11 CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 O1 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O1 2 C15 C1 CONECT C24 3 C3 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 C33 CONECT C29 3 C24 C28 H29 CONECT C33 3 C28 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 C41 C45 CONECT C41 4 N35 H411 H412 H413 CONECT C45 4 N35 H451 H452 H453 CONECT C1 4 O1 H11A H12 H13 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET P3Y 48 HETNAM P3Y 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N HETNAM 2 P3Y ,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE FORMUL P3Y C22 H20 N4 O2 RESIDUE P4C 50 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21A H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 3 C20 O22 H21 CONECT O22 1 C21 CONECT HO1 1 O1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 END HET P4C 50 HETSYN P4C POLYETHYLENE 400 HETNAM P4C O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL FORMUL P4C C14 H28 O8 RESIDUE P4G 29 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 O4 H71 H72 CONECT O4 2 C7 C6 CONECT C6 4 O4 C5 H61 H62 CONECT C5 4 C6 O3 H51 H52 CONECT O3 2 C5 C4 CONECT C4 4 O3 C3 H41 H42 CONECT C3 4 C4 O2 H31 H32 CONECT O2 2 C3 C2 CONECT C2 4 O2 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET P4G 29 HETNAM P4G 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE FORMUL P4G C8 H18 O3 RESIDUE P4O 42 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 N16 CONECT N16 2 C21 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C19 C17 C14 CONECT C14 3 C18 C13 N15 CONECT C13 3 C14 C12 H13 CONECT N15 2 C14 C10 CONECT C10 3 N15 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 C2 CONECT C2 3 C12 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 C5 CONECT C6 3 C4 O26 N7 CONECT O26 1 C6 CONECT N7 3 C6 C8 H7 CONECT C8 4 N7 C9 H8C1 H8C2 CONECT C9 4 C8 C5 H9C1 H9C2 CONECT C5 3 C4 C9 N1 CONECT N1 3 C2 C5 H1 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H7 1 N7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 END HET P4O 42 HETNAM P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-P HETNAM 2 P4O YRROLO[3,2-C]PYRIDIN-4-ONE FORMUL P4O C21 H16 N4 O1 RESIDUE P4P 45 CONECT P 4 C1A C1C C1D C1B CONECT C1A 3 P C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1C 3 P C6C C2C CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3C H4C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C1C C3C H2C CONECT C1D 3 P C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D H4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C6B 3 C5B C1B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 P C6B C2B CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET P4P 45 HETNAM P4P TETRAPHENYLPHOSPHONIUM FORMUL P4P C24 H20 P1 1+ RESIDUE P5A 51 CONECT CB 4 CG CA HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT C 3 O CA N3S CONECT O 1 C CONECT N 3 CD CA HT1 CONECT CD 4 CG N HD1 HD2 CONECT CA 4 CB C N HA CONECT N3S 3 C S H3S CONECT S 4 N3S O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H1'1 H1'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HT1 1 N CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA 1 CA CONECT H3S 1 N3S CONECT H1'1 1 C5' CONECT H1'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' END HET P5A 51 HETNAM P5A '5'-O-(N-(L-PROLYL)-SULFAMOYL)ADENOSINE FORMUL P5A C15 H21 N7 O7 S1 RESIDUE P5B 72 CONECT C14 3 O1 N5 C5 CONECT O1 1 C14 CONECT N5 3 C14 C15 HN5 CONECT C15 4 N5 C18 C20 H15 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C2 H191 H192 CONECT C20 3 C15 O5 N6 CONECT O5 1 C20 CONECT N6 3 C20 C21 HN6 CONECT C21 4 N6 C25 H211 H212 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H17 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT C2 3 C19 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN31 HN32 CONECT C1 4 C5 C12 H11A H12 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C14 C1 N4 H5 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 H81 H82 H83 CONECT N2 3 C26 HN21 HN22 CONECT C10 3 C7 C6 H10 CONECT C7 3 C10 C3 H7 CONECT C3 3 C7 C4 N7 CONECT C4 3 C3 C11 C12 CONECT C11 3 C4 C6 H11 CONECT C6 3 C10 C11 H6 CONECT N7 3 C3 C13 HN7 CONECT C13 3 N7 C12 H13 CONECT C12 3 C1 C4 C13 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H13 1 C13 END HET P5B 72 HETSYN P5B 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMI HETSYN 2 P5B NO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZY HETSYN 3 P5B LAMIDE) HETNAM P5B N-(ETHYLSULFONYL)TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL HETNAM 2 P5B ]BENZYL}GLUTAMAMIDE FORMUL P5B C26 H33 N7 O5 S1 RESIDUE P5P 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 H6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET P5P 35 HETNAM P5P PURINE RIBOSIDE-5'-MONOPHOSPHATE FORMUL P5P C10 H13 N4 O7 P1 RESIDUE P6C 28 CONECT N17 3 C16 H171 H172 CONECT C16 3 N17 N15 N7 CONECT N15 2 C16 C14 CONECT C14 3 N15 C9 N13 CONECT C9 3 C14 N10 C8 CONECT N10 2 C9 C11 CONECT C8 3 C9 N7 C5 CONECT N7 2 C16 C8 CONECT C5 4 C8 C6 C4 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C4 4 C5 H41 H42 H43 CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 H12 CONECT C11 3 N10 C12 C1 CONECT C1 3 C11 O2 O3 CONECT O2 2 C1 H2 CONECT O3 1 C1 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H12 1 C12 CONECT H2 1 O2 END HET P6C 28 HETNAM P6C 2-AMINO-4-ISOPROPYL-PTERIDINE-6-CARBOXYLIC ACID FORMUL P6C C10 H11 N5 O2 RESIDUE P6G 45 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 H19 CONECT H1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 O19 END HET P6G 45 HETSYN P6G POLYETHYLENE GLYCOL PEG400 HETNAM P6G HEXAETHYLENE GLYCOL FORMUL P6G C12 H26 O7 RESIDUE P6L 126 CONECT C1 4 C2 O12 H11 H12 CONECT C2 4 C1 O3 C50 H2 CONECT O3 2 C2 HO3 CONECT O4 2 C5 C14 CONECT C5 4 O4 C6 C7 H5 CONECT C6 4 C5 O8 H61 H62 CONECT C7 4 C5 O9 H71 H72 CONECT O8 2 C6 C16 CONECT O9 2 C7 P11 CONECT O10 1 P11 CONECT P11 4 O9 O10 O12 O13 CONECT O12 2 C1 P11 CONECT O13 2 P11 H13 CONECT C14 3 O4 O15 C18 CONECT O15 1 C14 CONECT C16 3 O8 O17 C27 CONECT O17 1 C16 CONECT C18 4 C14 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C37 H261 H262 CONECT C27 4 C16 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C38 H361 H362 CONECT C37 4 C26 C45 H371 H372 CONECT C38 4 C36 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C37 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C2 O51 H501 H502 CONECT O51 2 C50 H51 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 O13 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H51 1 O51 END HET P6L 126 HETNAM P6L (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 P6L ORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADE HETNAM 3 P6L C-8-ENOATE FORMUL P6L C40 H75 O10 P1 RESIDUE P90 67 CONECT C1 4 C32 N61 C51 C12 CONECT C32 4 C1 C33 H321 H322 CONECT C33 3 C32 C4A C4B CONECT C4A 3 C33 C5A H4A CONECT C4B 3 C33 C5B H4B CONECT C5A 3 C4A C36 H5A CONECT C5B 3 C4B C36 H5B CONECT C36 3 C5A C5B C37 CONECT C37 4 C36 F38 F39 P40 CONECT F38 1 C37 CONECT F39 1 C37 CONECT P40 4 C37 O41 O42 O43 CONECT O41 2 P40 H41 CONECT O42 1 P40 CONECT O43 2 P40 H43 CONECT N61 3 C1 N62 C7B CONECT N62 2 N61 N63 CONECT N63 2 N62 C7A CONECT C7A 3 N63 C7B C8A CONECT C7B 3 N61 C7A C8B CONECT C8A 3 C7A C9A H8A CONECT C8B 3 C7B C9B H8B CONECT C9A 3 C8A C9B H9A CONECT C9B 3 C8B C9A H9B CONECT C51 3 C1 S52 N53 CONECT S52 2 C51 C55 CONECT N53 2 C51 C54 CONECT C54 3 N53 C55 C59 CONECT C55 3 S52 C54 C56 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C54 C58 H59 CONECT C12 4 C1 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C1A C1B CONECT C1A 3 C15 C2A H1A CONECT C1B 3 C15 C2B H1B CONECT C2A 3 C1A C16 H2A CONECT C2B 3 C1B C16 H2B CONECT C16 3 C2A C2B H16 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H41 1 O41 CONECT H43 1 O43 CONECT H8A 1 C8A CONECT H8B 1 C8B CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H16 1 C16 END HET P90 67 HETNAM P90 {4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZO HETNAM 2 P90 TRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METH HETNAM 3 P90 YLPHOSPHONIC ACID FORMUL P90 C31 H25 F2 N4 O3 P1 S1 RESIDUE PA1 25 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET PA1 25 HETNAM PA1 PAROMOMYCIN (RING 1) FORMUL PA1 C6 H13 N1 O5 RESIDUE PA2 24 CONECT C1 4 N1 C2 C6 H1 CONECT N1 3 C1 HN11 HN12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 HN51 HN52 CONECT C6 4 C1 C5 H61 H62 CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 END HET PA2 24 HETNAM PA2 PAROMOMYCIN (RING 2) FORMUL PA2 C6 H14 N2 O2 RESIDUE PA3 18 CONECT C1 4 C2 O4 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO5 1 O5 END HET PA3 18 HETNAM PA3 PAROMOMYCIN (RING 3) FORMUL PA3 C5 H10 O3 RESIDUE PA4 26 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 HN31 HN32 CONECT C4 4 C3 O4 O5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C1 O5 C6 H5 CONECT O5 2 C4 C5 CONECT C6 4 C5 N6 H61 H62 CONECT N6 3 C6 HN61 HN62 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET PA4 26 HETNAM PA4 PAROMOMYCIN (RING 4) FORMUL PA4 C6 H14 N2 O4 RESIDUE PA5 26 CONECT O1A 1 C1 CONECT C1 3 O1A O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PA5 26 HETNAM PA5 5-PHOSPHOARABINONIC ACID FORMUL PA5 C5 H11 O9 P1 RESIDUE PA6 35 CONECT O32 1 C31 CONECT C31 3 O32 C32 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT O31 2 C31 C3 CONECT C3 4 O31 C2 H31 H32 CONECT C2 4 C3 O21 C1 H2 CONECT O21 2 C2 C21 CONECT C21 3 O21 O22 H21 CONECT O22 1 C21 CONECT C1 4 C2 O11 H11 H12 CONECT O11 2 C1 P CONECT P 4 O11 O13 O14 O12 CONECT O13 2 P HO13 CONECT O14 1 P CONECT O12 2 P HO12 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H21 1 C21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO12 1 O12 CONECT HO13 1 O13 END HET PA6 35 HETSYN PA6 PHOSPHATIDIC ACID HETNAM PA6 (R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE FORMUL PA6 C9 H17 O8 P1 RESIDUE PA7 41 CONECT C5' 3 O5' N5' C4' CONECT O5' 1 C5' CONECT N5' 3 C5' C51 H5' CONECT C51 4 N5' C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 H531 H532 H533 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 N5' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET PA7 41 HETNAM PA7 N-PROPYL CARBOXYAMIDO ADENOSINE FORMUL PA7 C13 H18 N6 O4 RESIDUE PA8 64 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 H19 H20 H21 CONECT O7 2 C2 C12 CONECT C12 3 O7 O8 C13 CONECT O8 1 C12 CONECT C13 4 C12 C14 H22 H23 CONECT C14 4 C13 C15 H24 H25 CONECT C15 4 C14 C16 H26 H27 CONECT C16 4 C15 C17 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 H34 H35 H36 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C19 END HET PA8 64 HETNAM PA8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE FORMUL PA8 C19 H36 O8 P1 1- RESIDUE PAA 21 CONECT CM 4 N1 HM1 HM2 HM3 CONECT N1 3 CM C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C2' CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C4 C1' H2'1 H2'2 CONECT C1' 3 C2' O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' HO2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HO2 1 O2' END HET PAA 21 HETNAM PAA (N-METHYLPYRIDYL)ACETIC ACID FORMUL PAA C8 H10 N1 O2 1+ RESIDUE PAB 17 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N4 3 C4 HN41 HN42 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET PAB 17 HETNAM PAB 4-AMINOBENZOIC ACID FORMUL PAB C7 H7 N1 O2 RESIDUE PAC 18 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 END HET PAC 18 HETNAM PAC 2-PHENYLACETIC ACID FORMUL PAC C8 H8 O2 RESIDUE PAD 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C1N H1D CONECT C1N 3 C1D N2N C6N CONECT N2N 3 C1N C3N H2N CONECT C3N 3 N2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 C1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 N2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET PAD 71 HETSYN PAD CPAD HETNAM PAD 5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE FORMUL PAD C21 H27 N7 O14 P2 RESIDUE PAE 13 CONECT P 4 O1P O2P O3P C1P CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O3P 1 P CONECT C1P 4 P C1 H11 H12 CONECT C1 3 C1P O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HOP1 1 O1P CONECT HOP2 1 O2P CONECT H11 1 C1P CONECT H12 1 C1P CONECT HO1 1 O1 END HET PAE 13 HETNAM PAE PHOSPHONOACETIC ACID FORMUL PAE C2 H5 O5 P1 RESIDUE PAF 21 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 O3 C3 H21 CONECT O3 2 C2 HO31 CONECT C3 4 C2 C4 C5 C6 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT C6 4 C3 O4 H61 H62 CONECT O4 2 C6 HO41 CONECT H21 1 C2 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO41 1 O4 END HET PAF 21 HETSYN PAF 2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE HETNAM PAF PANTOATE FORMUL PAF C6 H11 O4 1- RESIDUE PAG 18 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 HO2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT O2 2 C2 P CONECT O3 2 C3 HO3 CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO2 1 O2' CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PAG 18 HETNAM PAG 2-PHOSPHO-D-GLYCERIC ACID FORMUL PAG C3 H7 O7 P1 RESIDUE PAH 15 CONECT C1 4 C2 P H11 H12 CONECT C2 3 C1 N3 O2 CONECT N3 3 C2 O3 HN3 CONECT O3 2 N3 HO3 CONECT O2 1 C2 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT P 4 C1 O1P O2P O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PAH 15 HETNAM PAH PHOSPHONOACETOHYDROXAMIC ACID FORMUL PAH C2 H6 N1 O5 P1 RESIDUE PAI 48 CONECT P1 4 O1P O2P O3P O4P CONECT O1P 1 P1 CONECT O2P 2 P1 HO2P CONECT O3P 2 P1 C6 CONECT O4P 2 P1 HO7 CONECT C6 4 O3P C5 HC61 HC62 CONECT C5 4 C6 O1 C4 HC5 CONECT O1 2 C5 HO1 CONECT C4 4 C5 O4 C3 HC4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 HC3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 HC2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N1 HC11 HC12 CONECT N1 3 C1 C7 C9 CONECT C7 4 N1 C8 HC71 HC72 CONECT C8 4 C7 O5 O6 HC8 CONECT O5 2 C8 HO5 CONECT O6 2 C8 HO6 CONECT C9 4 N1 P2 HC91 HC92 CONECT P2 4 C9 O5P O6P O7P CONECT O5P 1 P2 CONECT O6P 2 P2 HO6P CONECT O7P 2 P2 HO7P CONECT HO2P 1 O2P CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC5 1 C5 CONECT HO1 1 O1 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO6P 1 O6P CONECT HO7P 1 O7P CONECT HO7 1 O4P END HET PAI 48 HETNAM PAI {[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-PHOSPHO HETNAM 2 PAI NOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID FORMUL PAI C9 H23 N1 O13 P2 RESIDUE PAJ 56 CONECT P 4 O1P O2P O5' O12 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O11 1 C11 CONECT C11 3 O11 O12 C12 CONECT O12 2 P C11 CONECT C12 4 C11 O13 C13 H12 CONECT O13 2 C12 H13 CONECT C13 4 C12 C14 C15 C16 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 C13 O14 H161 H162 CONECT O14 2 C16 H14 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 O14 END HET PAJ 56 HETNAM PAJ PANTOYL ADENYLATE FORMUL PAJ C16 H24 N5 O10 P1 RESIDUE PAK 32 CONECT N 3 C C7 H1 CONECT C 3 N O C1 CONECT O 1 C CONECT C1 4 C C2 H6 H7 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 C16 CONECT C4 3 C3 N1 C12 CONECT N1 3 C4 C5 H2 CONECT C5 3 C2 N1 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 N C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C4 C13 H3 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 C16 CONECT C15 2 C14 N2 CONECT N2 1 C15 CONECT C16 3 C3 C14 H5 CONECT H1 1 N CONECT H6 1 C1 CONECT H7 1 C1 CONECT H2 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C16 END HET PAK 32 HETNAM PAK 9-CYANO PAULLONE FORMUL PAK C17 H11 N3 O1 RESIDUE PAL 26 CONECT P 4 O1P O2P O3P C1P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 3 C1P O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C2 HN2 CONECT C2 4 N2 C4 C3 H2 CONECT C4 3 C2 O2 O3 CONECT O2 1 C4 CONECT O3 2 C4 HO3 CONECT C3 4 C2 C5 H31 H32 CONECT C5 3 C3 O4 O5 CONECT O4 1 C5 CONECT O5 2 C5 HO5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT HN2 1 N2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5 1 O5 END HET PAL 26 HETNAM PAL N-(PHOSPHONACETYL)-L-ASPARTIC ACID FORMUL PAL C6 H10 N1 O8 P1 RESIDUE PAM 48 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PAM 48 HETNAM PAM PALMITOLEIC ACID FORMUL PAM C16 H30 O2 RESIDUE PAN 28 CONECT C2 4 C3 O2 C1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 ON1 HN CONECT ON1 2 N HO1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT HO1 1 ON1 END HET PAN 28 HETNAM PAN 5-PHOSPHO-D-ARABINOHYDROXAMIC ACID FORMUL PAN C5 H12 N1 O9 P1 RESIDUE PAO 31 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD C1 HNE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 NE O1 C1P CONECT O1 1 C1 CONECT C1P 4 C1 P HP1 HP2 CONECT P 4 C1P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HXT 1 OXT CONECT HP1 1 C1P CONECT HP2 1 C1P CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PAO 31 HETNAM PAO N-(PHOSPHONOACETYL)-L-ORNITHINE FORMUL PAO C7 H15 N2 O6 P1 RESIDUE PAP 47 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P CONECT P 4 O3' O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET PAP 47 HETNAM PAP 3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE FORMUL PAP C10 H16 N5 O13 P3 RESIDUE PAQ 38 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 3 CG O2 CE1 CONECT O2 1 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ N1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT N1 3 CE2 N2 HN1 CONECT N2 3 N1 C1 HN2 CONECT C1 3 N2 C2 N3 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N3 H5 CONECT N3 2 C1 C5 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HXT 1 OXT END HET PAQ 38 HETNAM PAQ 2-OXY-4-HYDROXY-5-(2-HYDRAZINOPYRIDINE)PHENYLALANINE FORMUL PAQ C14 H16 N4 O4 RESIDUE PAR 87 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN22 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C14 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C53 HO53 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 HO44 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H641 H642 CONECT N64 3 C64 HN61 HN62 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HO53 1 O53 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HN61 1 N64 CONECT HN62 1 N64 END HET PAR 87 HETSYN PAR PAROMOMYCIN I, AMMINOSIDIN, CATENULIN, CRESTOMYCIN, MON HETSYN 2 PAR OMYCIN A, NEOMYCIN E HETNAM PAR PAROMOMYCIN FORMUL PAR C23 H45 N5 O14 RESIDUE PAS 21 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 O4 CONECT OD1 1 CG CONECT P1 4 O1 O2 O3 O4 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 CG P1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET PAS 21 HETSYN PAS PHOSPHORYLATED ASPARTATE HETNAM PAS 2-AMINO-4-OXO-4-PHOSPHONOOXY-BUTYRIC ACID FORMUL PAS C4 H8 N1 O7 P1 RESIDUE PAT 32 CONECT N 3 CA H H2 CONECT CA 4 N C CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT P 4 CA O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PAT 32 HETNAM PAT ALPHA-PHOSPHONO-TRYPTOPHAN FORMUL PAT C11 H13 N2 O5 P1 RESIDUE PAU 32 CONECT O2 2 C2 HO CONECT C1 4 C2 C3 C4 C5 CONECT C2 4 O2 C1 H21 H22 CONECT C3 4 C1 H31 H32 H33 CONECT C4 4 C1 H41 H42 H43 CONECT C5 4 C1 O5' C6 H5 CONECT O5' 2 C5 H5' CONECT C6 3 C5 O6' N CONECT O6' 1 C6 CONECT N 3 C6 C8 H CONECT C8 4 N C9 H81 H82 CONECT C9 4 C8 C H91 H92 CONECT C 3 C9 OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT HO 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H5' 1 O5' CONECT H 1 N CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HXT 1 OXT END HET PAU 32 HETSYN PAU N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANIN HETSYN 2 PAU E HETNAM PAU PANTOTHENOIC ACID FORMUL PAU C9 H17 N1 O5 RESIDUE PAV 20 CONECT O3 2 C4 HO3 CONECT C4 4 O3 C11 O5 C8 CONECT C11 4 C4 H111 H112 H113 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 O12 C8 H7 CONECT O12 2 C7 H12 CONECT C8 4 C4 C7 O1 O13 CONECT O1 2 C8 HO1 CONECT O13 2 C8 H13 CONECT HO3 1 O3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H12 1 O12 CONECT HO1 1 O1 CONECT H13 1 O13 END HET PAV 20 HETNAM PAV (2R,4S)-2-METHYL-2,3,3,4-TETRAHYDROXYTETRAHYDROFURAN FORMUL PAV C5 H10 O5 RESIDUE PAW 36 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT C5 4 C6 N4 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N4 3 C3 C5 HN4 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET PAW 36 HETSYN PAW N1-{2-[2-(2-AMINO-ETHYLAMINO)-ETHYLAMINO]-ETHYL}-ETHANE HETSYN 2 PAW -1,2-DIAMINE HETNAM PAW N-(2-AMINOETHYL)-N'-{2-[(2-AMINOETHYL)AMINO]ETHYL}ETHAN HETNAM 2 PAW E-1,2-DIAMINE FORMUL PAW C8 H23 N5 RESIDUE PAX 78 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT PB 4 O1B O2B O3A O3 CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3A 2 PA PB CONECT PG 4 O1G O2G O3G O3' CONECT O1G 2 PG H1G CONECT O2G 2 PG HO1 CONECT O3G 1 PG CONECT N9A 3 C4A C8A C1' CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9A O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 PG C3' CONECT O5 2 C5 PD CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1 CONECT C1 4 O4 C2 N1T H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 PB C3 CONECT PD 4 O5 O1D O2D O3D CONECT O1D 2 PD HO2 CONECT O2D 2 PD H2D CONECT O3D 1 PD CONECT N1T 3 C1 C6T C2T CONECT C6T 3 N1T C5T H6T CONECT C2T 3 N1T O2T N3T CONECT O2T 1 C2T CONECT N3T 3 C2T C4T H3T CONECT C4T 3 N3T O4T C5T CONECT O4T 1 C4T CONECT C5T 3 C6T C4T CM5 CONECT CM5 4 C5T HM51 HM52 HM53 CONECT H1G 1 O1G CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H2D 1 O2D CONECT H6T 1 C6T CONECT H3T 1 N3T CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HO1 1 O2G CONECT HO2 1 O1D END HET PAX 78 HETNAM PAX 5'-PHOSPHOTHYMIDINE (3'-5')-PYROPHOSPHATE ADENOSINE 3'- HETNAM 2 PAX PHOSPHATE FORMUL PAX C20 H27 N7 O20 P4 2- RESIDUE PB 1 END HET PB 1 HETNAM PB LEAD (II) ION FORMUL PB Pb1 2+ RESIDUE PB1 36 CONECT O3 2 C8 HO3 CONECT C8 3 O3 O4 C7 CONECT O4 1 C8 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C3 H61 H62 CONECT C3 4 C6 C2 C4 H3 CONECT C2 4 C3 N1 H21 H22 CONECT N1 3 C2 HN11 HN12 CONECT C4 4 C3 C9 C5 H4 CONECT C9 4 C4 C10 H91 H92 CONECT C10 3 C9 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT C5 4 C4 C11 H51 H52 CONECT C11 4 C5 N12 H111 H112 CONECT N12 3 C11 H121 H122 CONECT HO3 1 O3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 END HET PB1 36 HETNAM PB1 3-(2-AMINOETHYL)-4-(AMINOMETHYL)HEPTANEDIOIC ACID FORMUL PB1 C10 H20 N2 O4 RESIDUE PB3 50 CONECT C1 3 C2 N6 C15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C9 N4 CONECT N6 2 C1 C5 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C4 H81 H82 H83 CONECT C9 3 C3 N10 O42 CONECT C11 4 C12 N10 H111 H112 CONECT C12 3 C11 C30 C34 CONECT C15 3 C1 N16 O41 CONECT C21 3 C18 C4 H21 CONECT C24 3 C23 C25 H24 CONECT C30 3 C12 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C6 H32 CONECT C34 3 C12 C6 H34 CONECT N4 2 C3 C5 CONECT C5 3 N6 N4 H5 CONECT N10 3 C9 C11 H10 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 3 C21 C17 C25 CONECT C4 3 C8 C21 C23 CONECT C23 3 C24 C4 H23 CONECT C25 3 C24 C18 H25 CONECT C6 3 C7 C32 C34 CONECT O41 1 C15 CONECT O42 1 C9 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 END HET PB3 50 HETSYN PB3 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAM HETSYN 2 PB3 IDE) HETNAM PB3 N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE FORMUL PB3 C22 H22 N4 O2 RESIDUE PB4 50 CONECT C1 3 C2 C12 N2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C9 N1 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 3 C3 N3 O2 CONECT C10 4 C11 N3 H101 H102 CONECT C11 3 C10 C19 C22 CONECT C12 3 C1 N4 O1 CONECT C13 4 C14 N4 H131 H132 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C6 H15 CONECT C16 3 C6 C17 F2 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C4 F1 CONECT C22 3 C11 C4 H22 CONECT N1 2 C3 C5 CONECT C5 3 N1 N2 H5 CONECT N2 2 C1 C5 CONECT N3 3 C9 C10 HN3 CONECT N4 3 C12 C13 HN4 CONECT C6 3 C8 C15 C16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C4 3 C7 C21 C22 CONECT O1 1 C12 CONECT O2 1 C9 CONECT F1 1 C21 CONECT F2 1 C16 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H17 1 C17 CONECT H18 1 C18 END HET PB4 50 HETSYN PB4 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL HETSYN 2 PB4 -BENZYLAMIDE) HETNAM PB4 N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBO HETNAM 2 PB4 XAMIDE FORMUL PB4 C22 H20 F2 N4 O2 RESIDUE PB5 42 CONECT C1 3 C2 N6 C15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C9 N4 CONECT N6 2 C1 C5 CONECT C9 3 C3 N10 O42 CONECT C11 4 C12 N10 H111 H112 CONECT C12 3 C11 C30 C34 CONECT C15 3 C1 N16 O41 CONECT C21 3 C18 N22 H21 CONECT C24 3 C23 C25 H24 CONECT C30 3 C12 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 N33 H32 CONECT C34 3 C12 N33 H34 CONECT N4 2 C3 C5 CONECT C5 3 N6 N4 H5 CONECT N10 3 C9 C11 H10 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 3 C21 C17 C25 CONECT N22 2 C21 C23 CONECT C23 3 C24 N22 H23 CONECT C25 3 C24 C18 H25 CONECT N33 2 C32 C34 CONECT O41 1 C15 CONECT O42 1 C9 CONECT H2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 END HET PB5 42 HETSYN PB5 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETH HETSYN 2 PB5 YL)-AMIDE] HETNAM PB5 N,N'-BIS(PYRIDIN-3-YLMETHYL)PYRIMIDINE-4,6-DICARBOXAMID HETNAM 2 PB5 E FORMUL PB5 C18 H16 N6 O2 RESIDUE PBA 22 CONECT B 3 O1 O2 CA CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT CA 4 B CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PBA 22 HETNAM PBA PHENYLETHANE BORONIC ACID FORMUL PBA C8 H11 B1 O2 RESIDUE PBB 27 CONECT CA 4 C N CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C7 CONECT BR 1 C4 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 BR C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 SG C1 H71 H72 CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET PBB 27 HETNAM PBB S-(4-BROMOBENZYL)CYSTEINE FORMUL PBB C10 H12 Br1 N1 O2 S1 RESIDUE PBC 16 CONECT B 3 O1 O2 CA CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT CG1 3 CD1 CB1 HG1 CONECT CD1 3 CG1 CG2 HD1 CONECT CG2 3 CD1 CB2 HG2 CONECT CB2 3 CG2 CA HB2 CONECT CA 3 B CB2 CB1 CONECT CB1 3 CG1 CA HB1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HG1 1 CG1 CONECT HD1 1 CD1 CONECT HG2 1 CG2 CONECT HB2 1 CB2 CONECT HB1 1 CB1 END HET PBC 16 HETNAM PBC PHENYL BORONIC ACID FORMUL PBC C6 H7 B1 O2 RESIDUE PBE 24 CONECT N 4 CD CA CE CF CONECT CD 4 N CG HD1 HD2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CD CB HG1 HG2 CONECT CE 4 N HE1 HE2 HE3 CONECT CF 4 N HF1 HF2 HF3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HXT 1 OXT END HET PBE 24 HETSYN PBE PROLINE BETAINE HETNAM PBE 1,1-DIMETHYL-PROLINIUM FORMUL PBE C7 H14 N1 O2 1+ RESIDUE PBF 35 CONECT N 3 CA H H2 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 N C CB HCA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CN1 CONECT CN1 3 CZ ON2 CT CONECT ON2 1 CN1 CONECT CT 3 CN1 CI1 CI2 CONECT CI1 3 CT CK1 HI1 CONECT CI2 3 CT CK2 HI2 CONECT CK1 3 CI1 CL HK1 CONECT CK2 3 CI2 CL HK2 CONECT CL 3 CK1 CK2 HCL CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HI1 1 CI1 CONECT HI2 1 CI2 CONECT HK1 1 CK1 CONECT HK2 1 CK2 CONECT HCL 1 CL CONECT HXT 1 OXT END HET PBF 35 HETNAM PBF PARA-(BENZOYL)-PHENYLALANINE FORMUL PBF C16 H15 N1 O3 RESIDUE PBG 30 CONECT CHA 4 C1A N1 HHA2 HHA1 CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A C3A C5A CONECT C3A 3 C2A C4A C7A CONECT C4A 3 C3A NA H4A1 CONECT NA 3 C1A C4A HA CONECT C5A 4 C2A C6A H5A2 H5A1 CONECT C6A 3 C5A O1A O2A CONECT O1A 1 C6A CONECT O2A 2 C6A H2AO CONECT C7A 4 C3A C8A H7A2 H7A1 CONECT C8A 4 C7A C9A H8A2 H8A1 CONECT C9A 3 C8A O3A O4A CONECT O3A 1 C9A CONECT O4A 2 C9A H4AO CONECT N1 3 CHA H12 H11 CONECT HHA2 1 CHA CONECT HHA1 1 CHA CONECT H4A1 1 C4A CONECT HA 1 NA CONECT H5A2 1 C5A CONECT H5A1 1 C5A CONECT H2AO 1 O2A CONECT H7A2 1 C7A CONECT H7A1 1 C7A CONECT H8A2 1 C8A CONECT H8A1 1 C8A CONECT H4AO 1 O4A CONECT H12 1 N1 CONECT H11 1 N1 END HET PBG 30 HETSYN PBG 2-AMINOMETHYLPYRROL-3-ACETIC ACID 4-PROPIONIC ACID; POR HETSYN 2 PBG PHOBILINOGEN; 5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRR HETSYN 3 PBG OLE-3-PROPANOIC ACID HETNAM PBG 3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PRO HETNAM 2 PBG PANOIC ACID FORMUL PBG C10 H14 N2 O4 RESIDUE PBI 34 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 HA11 HA12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 HC3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 1 CZ CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HC3 1 C3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET PBI 34 HETNAM PBI [2-AMINOMETHYL-5-OXO-4-(4-OXO-CYCLOHEXA-2,5-DIENYLMETHY HETNAM 2 PBI L)-4,5-DIHYDRO-IMIDAZOL-1-YL] -ACETALDEHYDE FORMUL PBI C13 H15 N3 O3 RESIDUE PBM 13 CONECT PB 3 C1 C2 C3 CONECT C1 4 PB H11 H12 H13 CONECT C2 4 PB H21 H22 H23 CONECT C3 4 PB H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET PBM 13 HETNAM PBM TRIMETHYL LEAD ION FORMUL PBM C3 H9 Pb1 1+ RESIDUE PBN 26 CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C1' H41 H42 CONECT C1' 3 C4 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 3 C1 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT HN2 1 N END HET PBN 26 HETNAM PBN 4-PHENYLBUTYLAMINE FORMUL PBN C10 H15 N1 RESIDUE PBO 22 CONECT C10 4 C11 H103 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 O13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N1' H17 CONECT N1' 2 C17 C18 CONECT C18 3 C14 N1' H18 CONECT O13 1 C13 CONECT H103 1 C10 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET PBO 22 HETNAM PBO 1-PYRIDIN-3-YLBUTAN-1-ONE FORMUL PBO C9 H11 N1 O1 RESIDUE PBP 17 CONECT CH 4 CR HH1 HH2 HH3 CONECT CG 3 CD1 CD2 CR CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 BR CONECT BR 1 CZ CONECT CR 3 CH CG O CONECT O 1 CR CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 END HET PBP 17 HETNAM PBP 1-(4-BROMO-PHENYL)-ETHANONE FORMUL PBP C8 H7 Br1 O1 RESIDUE PBR 13 CONECT BR1 1 C1 CONECT BR2 1 C2 CONECT BR3 1 C3 CONECT BR4 1 C4 CONECT BR5 1 C5 CONECT O1 2 C6 H1 CONECT C1 3 BR1 C2 C6 CONECT C2 3 BR2 C1 C3 CONECT C3 3 BR3 C2 C4 CONECT C4 3 BR4 C3 C5 CONECT C5 3 BR5 C4 C6 CONECT C6 3 O1 C1 C5 CONECT H1 1 O1 END HET PBR 13 HETNAM PBR PENTABROMOPHENOL FORMUL PBR C6 H1 Br5 O1 RESIDUE PBS 105 CONECT C17 4 C16 H171 H172 H173 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O32 C2 H3 CONECT O32 2 C3 H32 CONECT C2 4 C3 O1 C1 H2 CONECT O1 2 C2 HO1 CONECT C1 4 C2 N C H1 CONECT N 3 C1 C18 HN CONECT C18 3 N O2 C19 CONECT O2 1 C18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C 4 C1 OC1 H1A H2A CONECT OC1 2 C CG1 CONECT CG1 4 OC1 OG CG2 HG1 CONECT OG 2 CG1 CG CONECT CG 4 OG CG5 CG4 HG CONECT CG5 4 CG OG6 HG51 HG52 CONECT OG6 2 CG5 HG6 CONECT CG4 4 CG OG5 CG3 HG4 CONECT OG5 2 CG4 HG5 CONECT CG3 4 CG4 OG4 CG2 HG3 CONECT OG4 2 CG3 H4 CONECT CG2 4 CG1 CG3 OG3 HG2 CONECT OG3 2 CG2 H5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H32 1 O32 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HN 1 N CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H1A 1 C CONECT H2A 1 C CONECT HG1 1 CG1 CONECT HG 1 CG CONECT HG51 1 CG5 CONECT HG52 1 CG5 CONECT HG6 1 OG6 CONECT HG4 1 CG4 CONECT HG5 1 OG5 CONECT HG3 1 CG3 CONECT H4 1 OG4 CONECT HG2 1 CG2 CONECT H5 1 OG3 END HET PBS 105 HETNAM PBS (2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY] HETNAM 2 PBS -2-AMINO-OCTADECANE-3,4-DIOL FORMUL PBS C32 H63 N1 O9 RESIDUE PBT 38 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5M C6 H5 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET PBT 38 HETNAM PBT [3-HYDROXY-5-(5-METHYL-2,4-DIOXOTETRAHYDRO-1(2H)-PYRIMI HETNAM 2 PBT DINYL)TETRAHYDRO-2-FURANYL]METHYL DIHYDROGEN PHOSPHATE FORMUL PBT C10 H17 N2 O8 P1 RESIDUE PBU 72 CONECT P1 4 O1 OP1 OP2 OP3 CONECT P4 4 O4 O41 O42 O43 CONECT P5 4 O5 O51 O52 O53 CONECT C3' 4 C2' OP1 H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C7 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT O1' 2 C1' C11 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 P1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H02 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H03 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 P4 C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 P5 C5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 H06 CONECT C7 3 O2' O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H11 H12 H13 CONECT C11 3 O1' O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O41 1 P4 CONECT O42 2 P4 H42 CONECT O43 2 P4 H43 CONECT O51 1 P5 CONECT O52 2 P5 H52 CONECT O53 2 P5 H53 CONECT OP1 2 P1 C3' CONECT OP2 1 P1 CONECT OP3 2 P1 HP3 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H02 1 O2 CONECT H3 1 C3 CONECT H03 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H06 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H42 1 O42 CONECT H43 1 O43 CONECT H52 1 O52 CONECT H53 1 O53 CONECT HP3 1 OP3 END HET PBU 72 HETNAM PBU (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDR HETNAM 2 PBU OXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY} HETNAM 3 PBU PROPANE-1,2-DIYL DIBUTANOATE FORMUL PBU C17 H33 O19 P3 RESIDUE PBZ 20 CONECT N2 3 C7 HN21 HN22 CONECT N3 3 C7 HN31 HN32 CONECT C7 3 N2 N3 C4 CONECT C4 3 C7 C3 C5 CONECT C2 3 C3 C1 H2 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 N1 CONECT N1 3 C1 HN11 HN12 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET PBZ 20 HETNAM PBZ P-AMINO BENZAMIDINE FORMUL PBZ C7 H10 N3 1+ RESIDUE PC 26 CONECT P1 4 O1 O3 O4 O2 CONECT O1 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H11 H12 CONECT C2 4 C1 N1 H21 H22 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H31 H32 H33 CONECT C4 4 N1 H41 H42 H43 CONECT C5 4 N1 H51 H52 H53 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET PC 26 HETNAM PC PHOSPHOCHOLINE FORMUL PC C5 H15 N1 O4 P1 1+ RESIDUE PC0 42 CONECT C1 3 N2 C6 N8 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 CL7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL7 4 C4 HL71 HL72 HL73 CONECT N8 3 C1 C9 HN8 CONECT C9 3 N8 S9 N10 CONECT S9 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O17 CONECT C18 3 C13 C17 F18 CONECT O17 2 C17 CA CONECT CA 4 O17 CB HA1 HA2 CONECT CB 4 CA HB1 HB2 HB3 CONECT F18 1 C18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HL71 1 CL7 CONECT HL72 1 CL7 CONECT HL73 1 CL7 CONECT HN8 1 N8 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB END HET PC0 42 HETNAM PC0 1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLP HETNAM 2 PC0 YRIDIN-2-YL)THIOUREA FORMUL PC0 C16 H19 F1 N4 O1 S1 RESIDUE PC1 142 CONECT O12 1 P CONECT P 4 O12 O14 O13 O11 CONECT O14 1 P CONECT O13 2 P C11 CONECT C11 4 O13 C12 H111 H112 CONECT C12 4 C11 N H121 H122 CONECT N 4 C12 C13 C14 C15 CONECT C13 4 N H131 H132 H133 CONECT C14 4 N H141 H142 H143 CONECT C15 4 N H151 H152 H153 CONECT O11 2 P C1 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 O21 C3 H2 CONECT O21 2 C2 C21 CONECT C21 3 O21 O22 C22 CONECT O22 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C2A H291 H292 CONECT C2A 4 C29 C2B H2A1 H2A2 CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G C2I H2H1 H2H2 CONECT C2I 4 C2H H2I1 H2I2 H2I3 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT C31 3 O31 O32 C32 CONECT O32 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C3A H391 H392 CONECT C3A 4 C39 C3B H3A1 H3A2 CONECT C3B 4 C3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 4 C3E C3G H3F1 H3F2 CONECT C3G 4 C3F C3H H3G1 H3G2 CONECT C3H 4 C3G C3I H3H1 H3H2 CONECT C3I 4 C3H H3I1 H3I2 H3I3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I END HET PC1 142 HETSYN PC1 3-SN-PHOSPHATIDYLCHOLINE HETNAM PC1 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PC1 C44 H88 N1 O8 P1 RESIDUE PC2 143 CONECT C1 4 C2 O3P H12 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H32 H31 CONECT C4 4 C5 O4P H42 H41 CONECT C5 4 C4 N H52 H51 CONECT C6 4 N H63 H62 H61 CONECT C7 4 N H73 H72 H71 CONECT C8 4 N H83 H82 H81 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 H182 H181 CONECT C19 4 C18 C20 H192 H191 CONECT C20 4 C19 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 H232 H231 CONECT C24 4 C23 C25 H242 H241 CONECT C25 4 C24 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 H283 H282 H281 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H322 H321 CONECT C33 4 C32 C34 H332 H331 CONECT C34 4 C33 C35 H342 H341 CONECT C35 4 C34 C36 H352 H351 CONECT C36 4 C35 C37 H362 H361 CONECT C37 4 C36 C38 H372 H371 CONECT C38 4 C37 C39 H382 H381 CONECT C39 4 C38 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 H483 H482 H481 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H63 1 C6 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H73 1 C7 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H283 1 C28 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H342 1 C34 CONECT H341 1 C34 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H483 1 C48 CONECT H482 1 C48 CONECT H481 1 C48 CONECT HOP2 1 O2P END HET PC2 143 HETNAM PC2 DI-STEAROYL-3-SN-PHOSPHATIDYLCHOLINE FORMUL PC2 C44 H89 N1 O8 P1 1+ RESIDUE PC3 85 CONECT CO3 4 N2B N4B N6B N8B CONECT C 3 C1 C2C C14 CONECT C1 3 C C2A C9 CONECT C2A 3 C1 N2B CA CONECT N2B 3 CO3 C2A C2C CONECT C2C 3 C N2B CD CONECT CA 3 C2A C4C HA CONECT C4C 3 CA C2 N4B CONECT C2 3 C4C C3 C12 CONECT C3 3 C2 C4A C8 CONECT C4A 3 C3 N4B CB CONECT N4B 3 CO3 C4C C4A CONECT CB 3 C4A C6C HB CONECT C6C 3 CB C4 N6B CONECT C4 3 C6C C5 C18 CONECT C5 3 C4 C6A C11 CONECT C6A 3 C5 N6B CC CONECT N6B 3 CO3 C6C C6A CONECT CC 3 C6A C8C HC CONECT C8C 3 CC C6 N8B CONECT C6 3 C8C C7 C16 CONECT C7 3 C6 C8A C10 CONECT C8A 3 C7 N8B CD CONECT N8B 3 CO3 C8C C8A CONECT CD 3 C2C C8A HD CONECT C8 4 C3 H81 H82 H83 CONECT C9 4 C1 H91 H92 H93 CONECT C10 4 C7 H101 H102 H103 CONECT C11 4 C5 H111 H112 H113 CONECT C12 4 C2 CX5 H121 H122 CONECT CX5 4 C12 C22 H221 H222 CONECT C14 4 C C15 H141 H142 CONECT C15 4 C14 C21 H151 H152 CONECT C16 4 C6 C17 H161 H162 CONECT C17 4 C16 C24 H171 H172 CONECT C18 4 C4 C19 H181 H182 CONECT C19 4 C18 C23 H192 H191 CONECT C21 3 C15 O1 O2 CONECT O1 1 C21 CONECT O2 2 C21 HO2 CONECT C22 3 CX5 O3 O22 CONECT O3 1 C22 CONECT O22 2 C22 HO22 CONECT C23 3 C19 O23 O4 CONECT O23 2 C23 HO32 CONECT O4 1 C23 CONECT C24 3 C17 O5 O6 CONECT O5 1 C24 CONECT O6 2 C24 HO6 CONECT HA 1 CA CONECT HB 1 CB CONECT HC 1 CC CONECT HD 1 CD CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 CX5 CONECT H222 1 CX5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT HO2 1 O2 CONECT HO22 1 O22 CONECT HO32 1 O23 CONECT HO6 1 O6 END HET PC3 85 HETNAM PC3 COPROPORPHYRIN I CONTAINING CO(III) FORMUL PC3 C36 H36 Co1 N4 O8 RESIDUE PC4 5 CONECT PT 4 CL1 CL2 CL3 CL4 CONECT CL1 1 PT CONECT CL2 1 PT CONECT CL3 1 PT CONECT CL4 1 PT END HET PC4 5 HETNAM PC4 TETRACHLOROPLATINATE(II) FORMUL PC4 Cl4 Pt1 2- RESIDUE PC5 64 CONECT C14 4 C13 H141 H142 H143 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 O7 O6 CONECT O7 1 C10 CONECT O6 2 C10 C9 CONECT C9 4 O6 C8 H91 H92 CONECT C8 4 C9 O5 C7 H8 CONECT O5 2 C8 C15 CONECT C15 3 O5 O8 C16 CONECT O8 1 C15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT C7 4 C8 O1 H71 H72 CONECT O1 2 C7 P1 CONECT P1 4 O1 S2 S3 O4 CONECT S2 1 P1 CONECT S3 1 P1 CONECT O4 2 P1 C5 CONECT C5 4 O4 C4 H51 H52 CONECT C4 4 C5 N1 H41 H42 CONECT N1 4 C4 C1 C2 C3 CONECT C1 4 N1 H11 H12 H13 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 H31 H32 H33 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET PC5 64 HETNAM PC5 1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE FORMUL PC5 C18 H36 N1 O6 P1 S2 RESIDUE PC6 145 CONECT OP2 1 P CONECT P 4 OP2 OP3 OP4 OP1 CONECT OP3 1 P CONECT OP4 2 P CE1 CONECT CE1 4 OP4 CE2 HE11 HE12 CONECT CE2 4 CE1 NM3 HE21 HE22 CONECT NM3 4 CE2 CM3 CM2 CM1 CONECT CM3 4 NM3 HM31 HM32 HM33 CONECT CM2 4 NM3 HM21 HM22 HM23 CONECT CM1 4 NM3 HM11 HM12 HM13 CONECT OP1 2 P C39 CONECT C39 4 OP1 C38 H391 H392 CONECT C38 4 C39 C40 O38 H38 CONECT C40 4 C38 O40 H401 H402 CONECT O40 2 C40 C26 CONECT C26 3 O40 O26 C27 CONECT O26 1 C26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT O38 2 C38 C1 CONECT C1 3 O38 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET PC6 145 HETNAM PC6 7-[(DODECANOYLOXY)METHYL]-4-HYDROXY-N,N,N-TRIMETHYL-9-O HETNAM 2 PC6 XO-3,5,8-TRIOXA-4-PHOSPHADOTRIACONTAN-1-AMINIUM 4-OXIDE FORMUL PC6 C45 H90 N1 O8 P1 RESIDUE PC7 137 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N H51 H52 CONECT N 4 C5 C7 C8 C6 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C6 4 N H61 H62 H63 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1P 1 O1P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PC7 137 HETSYN PC7 PHOSPHATIDYLCHOLINE; 1-PALMITOYL-2-STEAROYL-PC HETNAM PC7 (7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)M HETNAM 2 PC7 ETHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXID HETNAM 3 PC7 E FORMUL PC7 C42 H85 N1 O8 P1 1+ RESIDUE PC8 83 CONECT O1 2 P1 H1P CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H5 H6 H7 CONECT C4 4 N1 H8 H9 H10 CONECT C5 4 N1 H11 H12 H13 CONECT O4 2 P1 C6 CONECT C6 4 O4 C7 H14 H15 CONECT C7 4 C6 C8 O7 H16 CONECT C8 4 C7 O5 H17 H18 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 H23 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 C13 C15 H27 H28 CONECT C15 4 C14 C16 H29 H30 CONECT C16 4 C15 H31 H32 H33 CONECT O7 2 C7 C17 CONECT C17 3 O7 O8 C18 CONECT O8 1 C17 CONECT C18 4 C17 C19 H34 H35 CONECT C19 4 C18 C20 H36 H37 CONECT C20 4 C19 C21 H38 H39 CONECT C21 4 C20 C22 H40 H41 CONECT C22 4 C21 C23 H42 H43 CONECT C23 4 C22 C24 H44 H45 CONECT C24 4 C23 H46 H47 H48 CONECT H1P 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C16 CONECT H34 1 C18 CONECT H35 1 C18 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C20 CONECT H39 1 C20 CONECT H40 1 C21 CONECT H41 1 C21 CONECT H42 1 C22 CONECT H43 1 C22 CONECT H44 1 C23 CONECT H45 1 C23 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C24 END HET PC8 83 HETNAM PC8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PC8 C24 H49 N1 O8 P1 1+ RESIDUE PC9 137 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 BR2 C36 H37 CONECT BR2 1 C37 CONECT C36 4 C37 BR1 C35 H36 CONECT BR1 1 C36 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N H51 H52 CONECT N 4 C5 C7 C8 C6 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C6 4 N H61 H62 H63 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PC9 137 HETSYN PC9 6,7-DIBROMO-PHOSPHATIDYLCHOLINE HETNAM PC9 (7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO- HETNAM 2 PC9 7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA HETNAM 3 PC9 N-1-AMINIUM 4-OXIDE FORMUL PC9 C42 H83 Br2 N1 O8 P1 1+ RESIDUE PCA 16 CONECT N 3 CA CD H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 N CG OE CONECT OE 1 CD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET PCA 16 HETNAM PCA PYROGLUTAMIC ACID FORMUL PCA C5 H7 N1 O3 RESIDUE PCB 34 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 C1 C5 H6 CONECT S 4 C4 O1 O2 CM CONECT O1 1 S CONECT O2 1 S CONECT CM 4 S HM1 HM2 HM3 CONECT C1' 3 C1 C2' C6' CONECT C2' 3 C1' CL2' C3' CONECT CL2' 1 C2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' S' CONECT C5' 3 C4' CL5' C6' CONECT CL5' 1 C5' CONECT C6' 3 C1' C5' H6' CONECT S' 4 C4' O1' O2' CM' CONECT O1' 1 S' CONECT O2' 1 S' CONECT CM' 4 S' HM'1 HM'2 HM'3 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' END HET PCB 34 HETNAM PCB 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHEN HETNAM 2 PCB YL FORMUL PCB C14 H10 Cl4 O4 S2 RESIDUE PCC 16 CONECT N 3 CA CD H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 N CG OE1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET PCC 16 HETSYN PCC PYROGLUTAMIC ACID HETNAM PCC 5-OXOPROLINE FORMUL PCC C5 H7 N1 O3 RESIDUE PCD 74 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H42 H41 CONECT C1' 4 N1 C2D O4D H1' CONECT C2D 4 C1' O2' C3' H2' CONECT O2' 2 C2D H2O1 CONECT C3' 4 C2D C4D O3' H3' CONECT C4D 4 C3' O4D C5' H4D CONECT O4D 2 C1' C4D CONECT O3' 2 C3' H3O1 CONECT C5' 4 C4D O5' H5'2 H5'1 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C10 CONECT C10 4 O3B C9' H102 H101 CONECT C9' 4 C10 C8' O9' H9' CONECT C8' 3 C9' S8' C7' CONECT S8' 2 C8' MO CONECT C7' 3 C8' S7' C6' CONECT S7' 2 C7' MO CONECT C6' 4 C7' C7 N5' H6' CONECT C7 4 C6' O9' N8' H7 CONECT O9' 2 C9' C7 CONECT N5' 3 C6' C4A H5' CONECT C4A 3 N5' C4B C4' CONECT N8' 3 C7 C4B H8' CONECT C4B 3 C4A N8' N1' CONECT N1' 2 C4B C2' CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' H2'2 H2'1 CONECT N3' 2 C2' C4' CONECT C4' 3 C4A N3' O4' CONECT O4' 2 C4' H4' CONECT OR1 3 MO HR11 HR12 CONECT OM2 1 MO CONECT OM1 1 MO CONECT H5 1 C5 CONECT H6 1 C6 CONECT H42 1 N4 CONECT H41 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2D CONECT H2O1 1 O2' CONECT H3' 1 C3' CONECT H4D 1 C4D CONECT H3O1 1 O3' CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H102 1 C10 CONECT H101 1 C10 CONECT H9' 1 C9' CONECT H6' 1 C6' CONECT H7 1 C7 CONECT H5' 1 N5' CONECT H8' 1 N8' CONECT H2'2 1 N2' CONECT H2'1 1 N2' CONECT H4' 1 O4' CONECT HR11 1 OR1 CONECT HR12 1 OR1 END HET PCD 74 HETSYN PCD MOLYBDENUM COFACTOR; MOCO HETNAM PCD (MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MO HETNAM 2 PCD LYBDENUM(V) FORMUL PCD C19 H26 Mo1 N8 O16 P2 S2 RESIDUE PCE 44 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA2 HM1 HM2 CONECT CA2 4 CM CB2 C HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 2 CB2 CD3 CONECT CD3 2 CG2 HD31 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD31 1 CD3 CONECT HXT 1 OXT END HET PCE 44 HETNAM PCE 2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC A HETNAM 2 PCE CID FORMUL PCE C15 H25 N1 O3 RESIDUE PCF 130 CONECT N 4 C12 C13 C14 C15 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P C11 CONECT O14 1 P CONECT C11 4 O13 C12 H111 H112 CONECT C12 4 N C11 H121 H122 CONECT C13 4 N H131 H132 H133 CONECT C14 4 N H141 H142 H143 CONECT C15 4 N H151 H152 H153 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H21 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C47 H301 H302 CONECT C47 4 C30 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 H521 H522 H523 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 END HET PCF 130 HETNAM PCF 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE FORMUL PCF C40 H80 N1 O8 P1 RESIDUE PCG 35 CONECT PA 4 O1A O2A O5' O3' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 PA C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PCG 35 HETNAM PCG CYCLIC GUANOSINE MONOPHOSPHATE FORMUL PCG C10 H12 N5 O7 P1 RESIDUE PCH 43 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 4 CG CE2 HD21 HD22 CONECT CE1 4 CD1 CZ HE11 HE12 CONECT CE2 4 CD2 CZ HE21 HE22 CONECT CZ 4 CE1 CE2 HCZ1 HCZ2 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH O1 HM1 HM2 CONECT O1 2 CM C1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N4 HC3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HCZ1 1 CZ CONECT HCZ2 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET PCH 43 HETNAM PCH 3-AMINO-4-CYCLOHEXYL-1-(PYRIDIN-4-YLOXY)BUTAN-2-OL FORMUL PCH C15 H24 N2 O2 RESIDUE PCI 13 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 CL1 C3 CONECT CL1 1 C2 CONECT C3 3 C2 CL2 C4 CONECT CL2 1 C3 CONECT C4 3 C3 CL3 C5 CONECT CL3 1 C4 CONECT C5 3 C4 CL4 C6 CONECT CL4 1 C5 CONECT C6 3 C1 C5 CL5 CONECT CL5 1 C6 CONECT HO1 1 O1 END HET PCI 13 HETNAM PCI PENTACHLOROPHENOL FORMUL PCI C6 H1 Cl5 O1 RESIDUE PCJ 167 CONECT CB 4 SG CA HB1 HB2 CONECT SG 2 CB C1 CONECT C 4 O CA H1 H2A CONECT O 2 C HO CONECT N 3 CA C66 HN CONECT CA 4 CB C N HA CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C46 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C26 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 O3 C25 O28 CONECT O28 1 C26 CONECT C31 4 C32 H311 H312 H313 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 O2 C45 O47 CONECT O47 1 C46 CONECT C51 4 C52 H511 H512 H513 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 4 C58 C60 H591 H592 CONECT C60 4 C59 C61 H601 H602 CONECT C61 4 C60 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 3 N C65 O67 CONECT O67 1 C66 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT HN 1 N CONECT HA 1 CA CONECT H1 1 C CONECT H2A 1 C CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET PCJ 167 HETNAM PCJ (2R)-3-{[(2S)-3-HYDROXY-2-(PALMITOYLAMINO)PROPYL]THIO}P HETNAM 2 PCJ ROPANE-1,2-DIYL DIHEXADECANOATE FORMUL PCJ C54 H105 N1 O6 S1 RESIDUE PCK 143 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 BR4 C39 H40 CONECT BR4 1 C40 CONECT C39 4 C40 BR3 C38 H39 CONECT BR3 1 C39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N H51 H52 CONECT N 4 C5 C7 C8 C6 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C6 4 N H61 H62 H63 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 BR1 C20 H19 CONECT BR1 1 C19 CONECT C20 4 C19 BR2 C21 H20 CONECT BR2 1 C20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1P 1 O1P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET PCK 143 HETSYN PCK TETRABROMINATED PHOSPHATIDYLCHOLINE; 1,2-DISTEAROYL(9,1 HETSYN 2 PCK 0-DIBROMO)-SN-GLYCERO-3-PHOSPHOCHOLINE HETNAM PCK (7R,18S,19R)-18,19-DIBROMO-7-{[(9S,10S)-9,10-DIBROMOOCT HETNAM 2 PCK ADECANOYL]OXY}-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-T HETNAM 3 PCK RIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE FORMUL PCK C44 H85 Br4 N1 O8 P1 1+ RESIDUE PCL 3 CONECT PT 2 CL1 CL2 CONECT CL1 1 PT CONECT CL2 1 PT END HET PCL 3 HETNAM PCL PLATINUM(II) DI-CHLORIDE FORMUL PCL Cl2 Pt1 RESIDUE PCM 85 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N20 CONECT O10 1 C9 CONECT C11 4 C12 C16 N20 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN8 CONECT C19 4 N18 C21 C22 H19 CONECT N20 3 C9 C11 HN2 CONECT C21 4 C19 N41 H211 H212 CONECT C22 3 C19 O23 C42 CONECT O23 1 C22 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 4 C27 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 3 O31 O33 N43 CONECT O33 1 C32 CONECT C34 4 C35 C39 N43 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 C38 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT C39 3 C34 O40 N41 CONECT O40 1 C39 CONECT N41 3 C21 C39 C42 CONECT C42 4 C22 N41 H421 H422 CONECT N43 3 C32 C34 HN4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN8 1 N18 CONECT H19 1 C19 CONECT HN2 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HN4 1 N43 END HET PCM 85 HETNAM PCM 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYL HETNAM 2 PCM METHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N FORMUL PCM C32 H42 N4 O7 RESIDUE PCN 45 CONECT O1 1 C1 CONECT C1 3 O1 C2 HC1 CONECT C2 4 C1 C3 N8 HC2 CONECT C3 4 C2 S4 N7 HC3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C61 N7 HC6 CONECT C61 3 C6 O62 O63 CONECT O62 1 C61 CONECT O63 2 C61 H63O CONECT N7 3 C3 C6 HN7 CONECT N8 3 C2 C9 HN8 CONECT C9 3 N8 O91 C10 CONECT O91 1 C9 CONECT C10 3 C9 N11 C14 CONECT N11 2 C10 O12 CONECT O12 2 N11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT C14 3 C10 C15 N18 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 2 C14 C17 CONECT N19 3 C17 H191 H192 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT HC6 1 C6 CONECT H63O 1 O63 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H191 1 N19 CONECT H192 1 N19 END HET PCN 45 HETNAM PCN 2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO-ACETYLAMI HETNAM 2 PCN NO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC HETNAM 3 PCN ACID FORMUL PCN C14 H19 N5 O5 S2 RESIDUE PCO 38 CONECT C23 3 N19 C24 HC23 CONECT N19 3 C23 C17 HN19 CONECT C17 3 N19 C16 O18 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT N14 3 C15 C12 HN14 CONECT C12 3 N14 C10 O13 CONECT C10 4 C12 C7 O11 HC10 CONECT C7 4 C10 C6 C8 C9 CONECT C6 4 C7 O5 HC61 HC62 CONECT O5 2 C6 HO5 CONECT C8 4 C7 HC81 HC82 HC83 CONECT C9 4 C7 HC91 HC92 HC93 CONECT O11 2 C10 HO11 CONECT O13 1 C12 CONECT O18 1 C17 CONECT C24 3 C23 S25 HC24 CONECT S25 2 C24 HS25 CONECT HC23 1 C23 CONECT HN19 1 N19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN14 1 N14 CONECT HC10 1 C10 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO5 1 O5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HO11 1 O11 CONECT HC24 1 C24 CONECT HS25 1 S25 END HET PCO 38 HETSYN PCO PANTOTHENOYLAMINOETHENETHIOL HETNAM PCO 2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3 HETNAM 2 PCO ,3-DIMETHYL-BUTYRAMIDE FORMUL PCO C11 H20 N2 O4 S1 RESIDUE PCP 37 CONECT C1 4 C2 C5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 CP H4 CONECT C5 4 C1 C4 H51 H52 CONECT CP 4 C4 OP HP1 HP2 CONECT O1 2 C1 PA CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT OP 2 CP P CONECT P 4 OP O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HP1 1 CP CONECT HP2 1 CP CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET PCP 37 HETSYN PCP CARBOXYLIC PRPP; CPRPP HETNAM PCP 1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-BETA HETNAM 2 PCP -CYCLOPENTANE-METHANOL-5-PHOSPHATE FORMUL PCP C6 H15 O13 P3 RESIDUE PCQ 24 CONECT CL1 1 C3 CONECT CL2 1 C5 CONECT O1 2 C4 HO1 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H21 CONECT C3 3 CL1 C2 C4 CONECT C4 3 O1 C3 C5 CONECT C5 3 CL2 C4 C6 CONECT C6 3 C1 C5 H61 CONECT CL3 1 C3' CONECT CL4 1 C5' CONECT O1' 2 C4' HO1' CONECT C1' 3 C1 C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 CL3 C2' C4' CONECT C4' 3 O1' C3' C5' CONECT C5' 3 CL4 C4' C6' CONECT C6' 3 C1' C5' H6'1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H61 1 C6 CONECT HO1' 1 O1' CONECT H2'1 1 C2' CONECT H6'1 1 C6' END HET PCQ 24 HETNAM PCQ 3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL FORMUL PCQ C12 H6 Cl4 O2 RESIDUE PCR 16 CONECT CB 4 CG HB1 HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CE1 3 CD1 CZ HE11 CONECT CD2 3 CG CE2 HD21 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD11 1 CD1 CONECT HE11 1 CE1 CONECT HD21 1 CD2 CONECT HE21 1 CE2 CONECT HO1 1 OH END HET PCR 16 HETNAM PCR P-CRESOL FORMUL PCR C7 H8 O1 RESIDUE PCS 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O CT CONECT CB 4 CA CG HB2 HB3 CONECT O 1 C CONECT CD1 3 CG CE1 HD1 CONECT CG 3 CB CD1 CD2 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CD1 CZ HE1 CONECT CT 4 C CL1 HT1 HT2 CONECT CL1 1 CT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HT1 1 CT CONECT HT2 1 CT END HET PCS 25 HETNAM PCS PHENYLALANYLMETHYLCHLORIDE FORMUL PCS C10 H12 Cl1 N1 O1 RESIDUE PCT 14 CONECT P 4 O1P O2P O3P C1P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 3 C1P O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 HN11 HN12 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT HN11 1 N1 CONECT HN12 1 N1 END HET PCT 14 HETNAM PCT PHOSPHONOACETAMIDE FORMUL PCT C2 H6 N1 O4 P1 RESIDUE PCU 89 CONECT CU 4 NA NB NC ND CONECT NA 3 CU C1A C4A CONECT C1A 3 NA C2A C5D CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 NA C3A C5A CONECT C5A 3 C4A C6A C1B CONECT C6A 3 C5A C7A C0A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A NPA H8A CONECT NPA 3 C8A CMA C9A CONECT CMA 4 NPA HMA1 HMA2 HMA3 CONECT C9A 3 NPA C0A H9A CONECT C0A 3 C6A C9A H0A CONECT NB 3 CU C1B C4B CONECT C1B 3 C5A NB C2B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 NB C3B C5B CONECT C5B 3 C4B C6B C1C CONECT C6B 3 C5B C7B C0B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B NPB H8B CONECT NPB 3 C8B CMB C9B CONECT CMB 4 NPB HMB1 HMB2 HMB3 CONECT C9B 3 NPB C0B H9B CONECT C0B 3 C6B C9B H0B CONECT NC 3 CU C1C C4C CONECT C1C 3 C5B NC C2C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 NC C3C C5C CONECT C5C 3 C4C C6C C1D CONECT C6C 3 C5C C7C C0C CONECT C7C 3 C6C C8C H7C CONECT C8C 3 C7C NPC H8C CONECT NPC 3 C8C CMC C9C CONECT CMC 4 NPC HMC1 HMC2 HMC3 CONECT C9C 3 NPC C0C H9C CONECT C0C 3 C6C C9C H0C CONECT ND 3 CU C1D C4D CONECT C1D 3 C5C ND C2D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 ND C3D C5D CONECT C5D 3 C1A C4D C6D CONECT C6D 3 C5D C7D C0D CONECT C7D 3 C6D C8D H7D CONECT C8D 3 C7D NPD H8D CONECT NPD 3 C8D CMD C9D CONECT CMD 4 NPD HMD1 HMD2 HMD3 CONECT C9D 3 NPD C0D H9D CONECT C0D 3 C6D C9D H0D CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H9A 1 C9A CONECT H0A 1 C0A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT H9B 1 C9B CONECT H0B 1 C0B CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H7C 1 C7C CONECT H8C 1 C8C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT H9C 1 C9C CONECT H0C 1 C0C CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H7D 1 C7D CONECT H8D 1 C8D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT H9D 1 C9D CONECT H0D 1 C0D END HET PCU 89 HETNAM PCU CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN FORMUL PCU C44 H36 Cu1 N8 RESIDUE PCV 28 CONECT N1 3 C8 C7 C1 CONECT C8 3 N1 O1 C9 CONECT O1 1 C8 CONECT C9 4 C8 C7 HC91 HC92 CONECT C7 4 N1 C9 HC71 HC72 CONECT C1 4 N1 C2 C3 HC1 CONECT C2 4 C1 C4 O3 H22 CONECT C4 4 C2 C5 HC41 HC42 CONECT C5 4 C4 N2 HC51 HC52 CONECT N2 3 C5 HN21 HN22 CONECT O3 2 C2 HO3 CONECT C3 3 C1 O2 O4 CONECT O2 1 C3 CONECT O4 2 C3 HO4 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC1 1 C1 CONECT H22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET PCV 28 HETSYN PCV PROCLAVAMINIC ACID HETNAM PCV 5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACI HETNAM 2 PCV D FORMUL PCV C8 H14 N2 O4 RESIDUE PCW 139 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H1P 1 O1P END HET PCW 139 HETSYN PCW (Z,Z)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-[(1-OXO-9-OCTA HETSYN 2 PCW DECENYL)OXY]-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-EN-1-AMI HETSYN 3 PCW NIUM-4-OXIDE HETNAM PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PCW C44 H85 N1 O8 P1 1+ RESIDUE PCX 32 CONECT N1 3 C1 C8 C7 CONECT C1 4 N1 C2 C3 H1 CONECT C2 4 C1 C4 H2C1 H2C2 CONECT C4 4 C2 C5 H4C1 H4C2 CONECT C5 4 C4 N2 H5C1 H5C2 CONECT N2 3 C5 C6 H2 CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 H3N1 H3N2 CONECT N4 2 C6 HN1 CONECT C3 3 C1 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HA CONECT C8 3 N1 C9 O4 CONECT C9 4 C8 C7 H9C1 H9C2 CONECT O4 1 C8 CONECT C7 4 N1 C9 H7C1 H7C2 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H2 1 N2 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT HA 1 O2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HN1 1 N4 END HET PCX 32 HETNAM PCX DEOXYGUANIDINOPROCLAVAMINIC ACID FORMUL PCX C9 H16 N4 O3 RESIDUE PCY 78 CONECT C1 3 N2 N4 O5 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C6 C7 C8 CONECT N4 3 C1 C9 C10 CONECT O5 1 C1 CONECT C6 4 C3 C11 O12 H6 CONECT C7 4 C3 C13 O14 C15 CONECT C8 4 C3 N16 C17 H8 CONECT C9 4 N4 H91 H92 H93 CONECT C10 4 N4 H101 H102 H103 CONECT C11 4 C6 H111 H112 H113 CONECT O12 2 C6 H12 CONECT C13 4 C7 H131 H132 H133 CONECT O14 2 C7 H14 CONECT C15 4 C7 C17 C18 O19 CONECT N16 3 C8 H161 H162 CONECT C17 4 C8 C15 N20 H17 CONECT C18 4 C15 O21 H181 H182 CONECT O19 2 C15 H19 CONECT N20 3 C17 C22 H20 CONECT O21 2 C18 C23 CONECT C22 3 N20 C24 C25 CONECT C23 3 O21 O26 C27 CONECT C24 3 C22 C28 H24 CONECT C25 3 C22 C29 H25 CONECT O26 1 C23 CONECT C27 3 C23 C30 C31 CONECT C28 3 C24 C32 C33 CONECT C29 3 C25 C33 H29 CONECT C30 3 C27 C34 C35 CONECT C31 3 C27 O36 C37 CONECT C32 3 C28 C38 O39 CONECT C33 3 C28 C29 H33 CONECT C34 4 C30 H341 H342 H343 CONECT C35 3 C30 C40 H35 CONECT O36 2 C31 H36 CONECT C37 3 C31 C40 H37 CONECT C38 4 C32 H381 H382 H383 CONECT O39 1 C32 CONECT C40 3 C35 C37 H40 CONECT H2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 O14 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 O19 CONECT H20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H40 1 C40 END HET PCY 78 HETNAM PCY PACTAMYCIN FORMUL PCY C28 H38 N4 O8 RESIDUE PCZ 42 CONECT O1 1 C1 CONECT C1 3 O1 C2 O11 CONECT C2 4 C1 C3 N8 H2 CONECT C3 4 C2 N7 S1 H3 CONECT C5 3 C51 C52 C6 CONECT C51 3 C5 H511 H512 CONECT C52 4 C5 S1 H521 H522 CONECT C6 3 C5 C61 N7 CONECT C61 3 C6 O62 O63 CONECT O62 1 C61 CONECT O63 2 C61 H63 CONECT N7 2 C3 C6 CONECT N8 3 C2 C9 H8 CONECT C9 3 N8 O91 C10 CONECT O91 1 C9 CONECT C10 3 C9 N11 C14 CONECT N11 2 C10 O12 CONECT O12 2 N11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT C14 3 C10 C15 N18 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 2 C14 C17 CONECT N19 3 C17 H191 H192 CONECT S1 2 C3 C52 CONECT O11 2 C1 HO' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H63 1 O63 CONECT H8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H191 1 N19 CONECT H192 1 N19 CONECT HO' 1 O11 END HET PCZ 42 HETNAM PCZ PCNOTAXIME GROUP FORMUL PCZ C14 H15 N5 O6 S2 RESIDUE PD 1 END HET PD 1 HETNAM PD PALLADIUM ION FORMUL PD Pd1 2+ RESIDUE PD1 79 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 N1 H21A H22 CONECT C3 4 C4 H31 H32 H33 CONECT C4 4 C3 N1 H41 H42 CONECT C5 4 C6 N1 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 N2 N3 N4 CONECT C10 3 C11 N3 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C11 N4 N5 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 N5 N6 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O1 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O2 CONECT C21 3 C16 C20 H21 CONECT C22 4 O1 H221 H222 H223 CONECT C23 4 O2 H231 H232 H233 CONECT C24 3 N6 N7 O3 CONECT C25 4 C26 C27 C28 N7 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C25 H281 H282 H283 CONECT N1 3 C2 C4 C5 CONECT N2 3 C8 C9 HN2 CONECT N3 2 C9 C10 CONECT N4 2 C9 C12 CONECT N5 2 C12 C15 CONECT N6 3 C15 C24 HN6 CONECT N7 3 C24 C25 HN7 CONECT O1 2 C18 C22 CONECT O2 2 C20 C23 CONECT O3 1 C24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN2 1 N2 CONECT HN6 1 N6 CONECT HN7 1 N7 END HET PD1 79 HETSYN PD1 PD 173074 HETNAM PD1 1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAM HETNAM 2 PD1 INO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA FORMUL PD1 C28 H41 N7 O3 RESIDUE PD2 17 CONECT O42 1 C41 CONECT C41 3 O42 O41 C4 CONECT O41 2 C41 H41 CONECT C4 3 C41 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C21 CONECT N1 2 C6 C2 CONECT C21 3 C2 O21 O22 CONECT O21 1 C21 CONECT O22 2 C21 H22 CONECT H41 1 O41 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H22 1 O22 END HET PD2 17 HETNAM PD2 PYRIDINE-2,4-DICARBOXYLIC ACID FORMUL PD2 C7 H5 N1 O4 RESIDUE PD7 59 CONECT O'' 1 C'' CONECT C'' 3 O'' C1'' O3 CONECT C1'' 4 C'' C2'' H1'' H1AA CONECT C2'' 4 C1'' C3'' H2'' H2AA CONECT C3'' 4 C2'' C4'' H3'' H3AA CONECT C4'' 4 C3'' C5'' H4'' H4AA CONECT C5'' 4 C4'' C6'' H5'' H5AA CONECT C6'' 4 C5'' H6'' H6AA H6AB CONECT O3 2 C'' C3 CONECT C3 4 O3 C2 H3 H3A CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P H1 H1A CONECT O3P 2 C1 P CONECT P 4 O3P O4P O1P O2P CONECT O4P 2 P HO4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O2 2 C2 C' CONECT C' 3 O2 O' C1' CONECT O' 1 C' CONECT C1' 4 C' C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' H3' H3'A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 C5' H6' H6'A H6'B CONECT H1'' 1 C1'' CONECT H1AA 1 C1'' CONECT H2'' 1 C2'' CONECT H2AA 1 C2'' CONECT H3'' 1 C3'' CONECT H3AA 1 C3'' CONECT H4'' 1 C4'' CONECT H4AA 1 C4'' CONECT H5'' 1 C5'' CONECT H5AA 1 C5'' CONECT H6'' 1 C6'' CONECT H6AA 1 C6'' CONECT H6AB 1 C6'' CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO4P 1 O4P CONECT HO2P 1 O2P CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H6'B 1 C6' END HET PD7 59 HETNAM PD7 (2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate FORMUL PD7 C17 H33 O8 P1 RESIDUE PD8 40 CONECT O1 1 C2 CONECT C2 3 O1 N3 C23 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 N5 N6 CONECT N5 3 C4 H5N1 H5N2 CONECT N6 2 C4 C7 CONECT C7 3 N6 N8 C23 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 N22 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C14 C21 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 O19 O27 CONECT O19 1 C17 CONECT C20 3 C16 C21 H20 CONECT C21 3 C13 C20 H21 CONECT N22 2 C10 C23 CONECT C23 3 C2 C7 N22 CONECT P23 4 O24 O25 O26 O27 CONECT O24 2 P23 HO2 CONECT O25 1 P23 CONECT O26 2 P23 HO1 CONECT O27 2 C17 P23 CONECT H3 1 N3 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO1 1 O26 CONECT HO2 1 O24 END HET PD8 40 HETNAM PD8 PHOSPHORYLATED DIHYDROPTEROATE FORMUL PD8 C14 H13 N6 O6 P1 RESIDUE PDA 38 CONECT N 3 C4A CA HN CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HOA CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HO2 CONECT OP3 2 P HO3 CONECT C6 3 N1 C5 H6 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HN 1 N CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HOA 1 O3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO2 1 OP2 CONECT HO3 1 OP3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO 1 O END HET PDA 38 HETSYN PDA PYRIDOXYL-ALANINE-5-PHOSPHATE HETNAM PDA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 PDA LMETHYL)-AMINO]-PROPIONIC ACID FORMUL PDA C11 H17 N2 O7 P1 RESIDUE PDC 17 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C8 CONECT C7 3 C2 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT C8 3 C6 O3 O4 CONECT O3 1 C8 CONECT O4 2 C8 HO4 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET PDC 17 HETSYN PDC DIPICOLINIC ACID HETNAM PDC PYRIDINE-2,6-DICARBOXYLIC ACID FORMUL PDC C7 H5 N1 O4 RESIDUE PDD 38 CONECT N 3 C4A CA H CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT C6 3 N1 C5 H6 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PDD 38 HETNAM PDD N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE FORMUL PDD C11 H17 N2 O7 P1 RESIDUE PDE 41 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 P1 C1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT C8 4 P1 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 HN2 CONECT O6 1 C11 CONECT C12 4 N2 C1D C13 H12 CONECT C1D 4 C12 H1D1 H1D2 H1D3 CONECT C13 3 C12 O7 O8 CONECT O7 1 C13 CONECT O8 2 C13 HO8 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 HC6 CONECT C4 3 C5 C3 N1 CONECT C5 3 C6 C4 HC5 CONECT C3 3 C2 C4 HC3 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT HO2 1 O2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H1D3 1 C1D CONECT HO8 1 O8 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC3 1 C3 END HET PDE 41 HETNAM PDE PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE FORMUL PDE C13 H17 N2 O8 P1 RESIDUE PDG 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 NA H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT NA 3 C4A CAA HNA CONECT CAA 4 NA CBA CA HAA CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 4 CBA CDA HGA1 HGA2 CONECT CDA 3 CGA OE1 OE2 CONECT OE1 2 CDA HE1 CONECT OE2 1 CDA CONECT CA 3 CAA OA OXT CONECT OA 1 CA CONECT OXT 2 CA HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT HNA 1 NA CONECT HAA 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HGA1 1 CGA CONECT HGA2 1 CGA CONECT HE1 1 OE1 CONECT HXT 1 OXT END HET PDG 44 HETSYN PDG N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PDG N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN- HETNAM 2 PDG 4-YL}METHYL)-D-GLUTAMIC ACID FORMUL PDG C13 H19 N2 O9 P1 RESIDUE PDH 24 CONECT C 4 O CA H1 H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT N 3 CA HN H CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HN 1 N CONECT H 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PDH 24 HETSYN PDH D-PHENYLALANINOL HETNAM PDH (2S)-2-AMINO-3-PHENYL-1-PROPANOL FORMUL PDH C9 H13 N1 O1 RESIDUE PDI 18 CONECT O3P 2 P HOP3 CONECT P 4 O3P O1P O2P OA CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT OA 2 P CA CONECT CA 4 OA CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB OG HG1 HG2 CONECT OG 2 CG HGT CONECT HOP3 1 O3P CONECT HOP2 1 O2P CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HGT 1 OG END HET PDI 18 HETNAM PDI PHOSPHORIC ACID MONO-(3-HYDROXY-PROPYL) ESTER FORMUL PDI C3 H9 O5 P1 RESIDUE PDJ 120 CONECT CB 4 SG CA HB1 HB2 CONECT SG 2 CB C1 CONECT C 4 O CA H1 H2A CONECT O 2 C HO CONECT N 3 CA HN1 HN2 CONECT CA 4 CB C N HA CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C46 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C26 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 O3 C25 O28 CONECT O28 1 C26 CONECT C31 4 C32 H311 H312 H313 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 O2 C45 O47 CONECT O47 1 C46 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C CONECT H2A 1 C CONECT HO 1 O CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET PDJ 120 HETNAM PDJ (2R)-3-{[(2R)-2-AMINO-3-HYDROXYPROPYL]THIO}PROPANE-1,2- HETNAM 2 PDJ DIYL DIHEXADECANOATE FORMUL PDJ C38 H75 N1 O5 S1 RESIDUE PDL 38 CONECT N 3 C4A CA H CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT C6 3 N1 C5 H6 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PDL 38 HETNAM PDL N-(5'-PHOSPHOPYRIDOXYL)-L-ALANINE FORMUL PDL C11 H17 N2 O7 P1 RESIDUE PDM 37 CONECT CP1 3 CP2 CP6 NP1 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 NP2 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT CP7 4 CP8 NP2 OP3 HP7 CONECT CP8 4 CP7 CP9 HP81 HP82 CONECT CP9 4 CP8 C10 HP91 HP92 CONECT C10 3 CP9 OP4 OP5 CONECT C11 3 NP1 OP1 C12 CONECT NP1 3 CP1 C11 C14 CONECT NP2 3 CP4 CP7 HP2N CONECT OP1 1 C11 CONECT OP2 1 C14 CONECT OP3 2 CP7 HP3O CONECT OP4 2 C10 HP4O CONECT OP5 1 C10 CONECT C12 4 C11 C13 H121 H122 CONECT C14 3 NP1 OP2 C13 CONECT C13 4 C12 C14 H131 H132 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP5 1 CP5 CONECT HP6 1 CP6 CONECT HP7 1 CP7 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP2N 1 NP2 CONECT HP3O 1 OP3 CONECT HP4O 1 OP4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET PDM 37 HETSYN PDM PARA-PHENYL DIMALEMIDE HETNAM PDM 4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY HETNAM 2 PDM -BUTYRIC ACID FORMUL PDM C14 H16 N2 O5 RESIDUE PDN 52 CONECT C1 3 C2 C10 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 3 C9 C12 O2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 HC41 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O4 CONECT C21 3 C20 O5 HC12 CONECT O1 1 C3 CONECT O2 1 C11 CONECT O3 2 C17 HO3 CONECT O4 2 C20 HO4 CONECT O5 2 C21 HO5 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC41 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC12 1 C21 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET PDN 52 HETSYN PDN PREDNISONE; 1,4 PREGNADIENE-17ALPHA,21-DIOL-3,11,20-TRI HETSYN 2 PDN ONE; 1-CORTISONE; DEHYDROCORTISONE HETNAM PDN 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE FORMUL PDN C21 H26 O5 RESIDUE PDO 13 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET PDO 13 HETNAM PDO 1,3-PROPANDIOL FORMUL PDO C3 H8 O2 RESIDUE PDP 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 O4A H4A CONECT O4A 1 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O5A H5A1 H5A2 CONECT O5A 2 C5A PA CONECT PA 4 O5A O1A O3A O2A CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT O2A 2 PA HOA2 CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET PDP 31 HETNAM PDP PYRIDOXAL-5'-DIPHOSPHATE FORMUL PDP C8 H11 N1 O9 P2 RESIDUE PDS 61 CONECT O14 1 C6 CONECT C6 3 O14 N13 C2 CONECT N13 3 C6 C12 HN13 CONECT C12 3 N13 O20 C5 CONECT O20 1 C12 CONECT C2 3 C6 C5 C1 CONECT C5 3 C12 C2 C11 CONECT C11 3 C5 C18 C19 CONECT C18 3 C11 C24 C23 CONECT C24 3 C18 C29 H24 CONECT C29 3 C24 C31 H29 CONECT C31 3 C29 C28 H31 CONECT C28 3 C31 C23 H28 CONECT C23 3 C18 C28 N25 CONECT N25 3 C23 C19 HN25 CONECT C19 3 C11 N25 C26 CONECT C26 4 C19 H261 H262 H263 CONECT C1 3 C2 C3 C4 CONECT C3 3 C1 C8 C7 CONECT C8 3 C3 C16 H8 CONECT C16 3 C8 C21 H16 CONECT C7 3 C3 C15 N9 CONECT C15 3 C7 C21 H15 CONECT C21 3 C16 C15 H21 CONECT N9 3 C7 C4 C17 CONECT C4 3 C1 N9 C10 CONECT C10 4 C4 H101 H102 H103 CONECT C17 4 N9 C22 H171 H172 CONECT C22 4 C17 C27 H221 H222 CONECT C27 4 C22 N30 H271 H272 CONECT N30 3 C27 C32 C33 CONECT C32 4 N30 H321 H322 H323 CONECT C33 4 N30 H331 H332 H333 CONECT HN13 1 N13 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H28 1 C28 CONECT HN25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET PDS 61 HETNAM PDS 3-{1-[3-(DIMETHYLAMINO)PROPYL]-2-METHYL-1H-INDOL-3-YL}- HETNAM 2 PDS 4-(2-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL PDS C27 H28 N4 O2 RESIDUE PDT 13 CONECT C2 4 C1 C3 H21 H22 CONECT C1 4 C2 S1 H11 H12 CONECT S1 2 C1 HS1 CONECT C3 4 C2 S2 H31 H32 CONECT S2 2 C3 HS2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HS1 1 S1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HS2 1 S2 END HET PDT 13 HETNAM PDT 1,3-PROPANEDITHIOL FORMUL PDT C3 H8 S2 RESIDUE PDU 42 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A C5M H5B1 H5B2 CONECT C5M 4 C5B H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET PDU 42 HETNAM PDU 5(1-PROPYNYL)-2'-DEOXYURIDINE-5-MONOPHOSPHATE FORMUL PDU C12 H19 N2 O8 P1 RESIDUE PDX 32 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 HA CONECT O2 2 C2 S CONECT O3 2 C3 S' CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S H3S CONECT O1X 1 S' CONECT O2X 1 S' CONECT O3X 2 S' HO' CONECT S 4 O2 O1S O2S O3S CONECT S' 4 O3 O1X O2X O3X CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HA 1 O1 CONECT HB 1 O4 CONECT H6 1 O6 CONECT H3S 1 O3S CONECT HO' 1 O3X END HET PDX 32 HETNAM PDX 2,3-DI-O-SULFO-ALPHA-D-GLUCOPYRANOSE FORMUL PDX C6 H12 O12 S2 RESIDUE PE0 17 CONECT C1 3 C4 C2 N4 CONECT C4 3 C1 O4 N2 CONECT O4 1 C4 CONECT N2 3 C4 C3 HN2 CONECT C3 3 N2 N6 N1 CONECT N6 3 C3 HN61 HN62 CONECT N1 2 C3 C2 CONECT C2 3 C1 N1 N3 CONECT N3 2 C2 C6 CONECT C6 3 N3 C5 H6 CONECT C5 3 C6 N4 H5 CONECT N4 2 C1 C5 CONECT HN2 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H6 1 C6 CONECT H5 1 C5 END HET PE0 17 HETNAM PE0 PTERINE FORMUL PE0 C6 H5 N5 O1 RESIDUE PE1 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO1 CONECT O3P 2 P HO2 CONECT N 3 C4A CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C HB CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT OXT 1 C CONECT NZ 3 CE HZN1 HZN2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H 1 N CONECT HA 1 CA CONECT HB 1 O CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HZN1 1 NZ CONECT HZN2 1 NZ CONECT HO1 1 O2P CONECT HO2 1 O3P END HET PE1 49 HETSYN PE1 PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PE1 N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRID HETNAM 2 PE1 IN-4-YL}METHYL)-L-LYSINE FORMUL PE1 C14 H24 N3 O7 P1 RESIDUE PE2 33 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C4' 4 O4' C2' H4'1 H4'2 CONECT O4' 2 C4' HO4' CONECT C3' 4 O3' C2' H3'1 H3'2 CONECT O3' 2 C3' HO3' CONECT C2' 4 C4' C3' C12 H2' CONECT C12 4 C2' C1' H121 H122 CONECT C1' 4 C12 N9 H1'1 H1'2 CONECT N9 3 C4 C1' C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HO4' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 END HET PE2 33 HETNAM PE2 9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE FORMUL PE2 C10 H15 N5 O3 RESIDUE PE3 101 CONECT O43 2 C42 H43 CONECT C42 4 O43 C41 H421 H422 CONECT C41 4 C42 O40 H411 H412 CONECT O40 2 C41 C39 CONECT C39 4 O40 C38 H391 H392 CONECT C38 4 C39 O37 H381 H382 CONECT O37 2 C38 C36 CONECT C36 4 O37 C35 H361 H362 CONECT C35 4 C36 O34 H351 H352 CONECT O34 2 C35 C33 CONECT C33 4 O34 C32 H331 H332 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C30 CONECT C30 4 O31 C29 H301 H302 CONECT C29 4 C30 O28 H291 H292 CONECT O28 2 C29 C27 CONECT C27 4 O28 C26 H271 H272 CONECT C26 4 C27 O25 H261 H262 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 H241 H242 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C21 CONECT C21 4 O22 C20 H211 H212 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H121 H122 CONECT C11 4 C12 O10 H111 H112 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H91 H92 CONECT C8 4 C9 O7 H81 H82 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H61 H62 CONECT C5 4 C6 O4 H51 H52 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT H43 1 O43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET PE3 101 HETSYN PE3 POLYETHYLENE GLYCOL HETNAM PE3 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRAC HETNAM 2 PE3 ONTANE-1,41-DIOL FORMUL PE3 C28 H58 O15 RESIDUE PE4 58 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H51 H52 CONECT C6 4 C5 O4 H61 H62 CONECT O4 2 C6 C7 CONECT C7 4 O4 C8 H71 H72 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 C9 CONECT C9 4 O5 C10 H91 H92 CONECT C10 4 C9 O6 H101 H102 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 H111 H112 CONECT C12 4 C11 O7 H121 H122 CONECT O7 2 C12 C13 CONECT C13 4 O7 C14 H131 H132 CONECT C14 4 C13 O8 H141 H142 CONECT O8 2 C14 C15 CONECT C15 4 O8 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PE4 58 HETSYN PE4 POLYETHYLENE GLYCOL PEG4000 HETNAM PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHO HETNAM 2 PE4 XY)-ETHOXY]-ETHOXY}-ETHANOL FORMUL PE4 C16 H34 O8 RESIDUE PE5 65 CONECT C48 4 C50 H481 H482 H483 CONECT C50 4 C48 O1 H501 H502 CONECT O1 2 C50 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H51 H52A CONECT C6 4 C5 O4 H61 H62 CONECT O4 2 C6 C7 CONECT C7 4 O4 C8 H71 H72 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 C9 CONECT C9 4 O5 C10 H91 H92 CONECT C10 4 C9 O6 H101 H102 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 H111 H112 CONECT C12 4 C11 O7 H121 H122 CONECT O7 2 C12 C13 CONECT C13 4 O7 C14 H131 H132 CONECT C14 4 C13 O8 H141 H142 CONECT O8 2 C14 C15 CONECT C15 4 O8 C16 H151 H152 CONECT C16 4 C15 O52 H161 H162 CONECT O52 2 C16 H52 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H52 1 O52 END HET PE5 65 HETSYN PE5 2-(2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-E HETSYN 2 PE5 THOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, POLYETHYLENE GL HETSYN 3 PE5 YCOL PEG400 HETNAM PE5 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL FORMUL PE5 C18 H38 O9 RESIDUE PE6 50 CONECT C3 4 O2 C4 H31 H32 CONECT O2 2 C3 P1 CONECT P1 4 O2 OP1 OP2 OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HOP2 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT O20 2 C19 H20 CONECT C19 4 O20 C18 H191 H192 CONECT C18 4 C19 O17 H181 H182 CONECT O17 2 C18 C16 CONECT C16 4 O17 C15 H161 H162 CONECT C15 4 C16 O14 H151 H152 CONECT O14 2 C15 C13 CONECT C13 4 O14 C12 H131 H132 CONECT C12 4 O11 C13 H121 H122 CONECT OP3 2 P1 HOP3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOP2 1 OP2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H20 1 O20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HOP3 1 OP3 END HET PE6 50 HETNAM PE6 PHOSPHORYL-HEXAETHYLENE GLYCOL FORMUL PE6 C12 H27 O10 P1 RESIDUE PE7 52 CONECT S1 2 C2 HS CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 HO2 CONECT HS 1 S1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O22 END HET PE7 52 HETNAM PE7 1-DEOXY-1-THIO-HEPTAETHYLENE GLYCOL FORMUL PE7 C14 H30 O7 S1 RESIDUE PE8 59 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 H25 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 END HET PE8 59 HETNAM PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL FORMUL PE8 C16 H34 O9 RESIDUE PE9 18 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAF HAE1 HAE2 CONECT CAF 4 CAE CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET PE9 18 HETNAM PE9 PENTAN-1-OL FORMUL PE9 C5 H12 O1 RESIDUE PEA 21 CONECT C1' 3 C6' C2' C2 CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT C2 4 C1' C1 H21 H22 CONECT C1 4 C2 N H11 H12 CONECT N 4 C1 HN1 HN2 HN3 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET PEA 21 HETNAM PEA 2-PHENYLETHYLAMINE FORMUL PEA C8 H12 N1 1+ RESIDUE PEB 83 CONECT CHC 4 C4C C1D HHC1 HHC2 CONECT NC 3 C1C C4C HNC CONECT C1C 3 NC C2C CHB CONECT C2C 3 C1C C3C CAC CONECT C3C 3 C2C C4C CMC CONECT C4C 3 CHC NC C3C CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC HOC2 CONECT ND 3 C1D C4D HND CONECT C1D 4 CHC ND C2D H1D1 CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D CBD HAD1 CONECT CBD 3 CAD HBD1 HBD2 CONECT OD 1 C4D CONECT NA 3 C1A C4A HNA CONECT C1A 3 NA C2A OA CONECT C2A 4 C1A C3A CMA H2A1 CONECT C3A 4 C2A C4A CAA H3A1 CONECT C4A 3 NA C3A CHA CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CBA 4 CAA HBA1 HBA2 HBA3 CONECT OA 1 C1A CONECT CHA 3 C4A C1B HHA1 CONECT CAA 4 C3A CBA HAA1 HAA2 CONECT NB 2 C1B C4B CONECT C1B 3 CHA NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B CHB CONECT CHB 3 C1C C4B HHB1 CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB HOB2 CONECT HHC1 1 CHC CONECT HHC2 1 CHC CONECT HNC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HOC2 1 O2C CONECT HND 1 ND CONECT H1D1 1 C1D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HNA 1 NA CONECT H2A1 1 C2A CONECT H3A1 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HHA1 1 CHA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HHB1 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HOB2 1 O2B END HET PEB 83 HETNAM PEB PHYCOERYTHROBILIN FORMUL PEB C33 H40 N4 O6 RESIDUE PEC 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HXT 1 OXT END HET PEC 30 HETNAM PEC S,S-PENTYLTHIOCYSTEINE FORMUL PEC C8 H17 N1 O2 S2 RESIDUE PED 25 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'1 CONECT O4' 2 C4' HO'4 CONECT C3' 4 C2' C4' O3' H3' CONECT C1' 4 C2' H1'1 H1'2 H1'3 CONECT O3' 2 C3' H3T CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT HO'4 1 O4' CONECT H3' 1 C3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H3T 1 O3' END HET PED 25 HETSYN PED OPEN FORM OF 1'-2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE HETNAM PED PENTANE-3,4-DIOL-5-PHOSPHATE FORMUL PED C5 H13 O6 P1 RESIDUE PEE 134 CONECT C2 4 C1 C3 O2 H2 CONECT C1 4 C2 O3P H11 H12 CONECT N 4 C5 HN1 HN2 HN3 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 N C4 H51 H52 CONECT C10 3 C11 O4 O2 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C30 3 C31 O5 O3 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 H471 H472 H473 CONECT O4 1 C10 CONECT O5 1 C30 CONECT O2 2 C2 C10 CONECT O3 2 C3 C30 CONECT O1P 2 P HO1 CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT HO1 1 O1P END HET PEE 134 HETSYN PEE D-GLYCEROL-1-[(2-AMINO-ETHYL)PHOSPHATE]-2,3-DIOCTADECAN HETSYN 2 PEE OATE, 2,3-DIOCTADECANOYL-GLYCEROL-1-[(2-AMINO-ETHYL)PHO HETSYN 3 PEE SPHATE] HETNAM PEE PHOSPHATIDYLETHANOLAMINE FORMUL PEE C41 H83 N1 O8 P1 1+ RESIDUE PEF 121 CONECT C2 4 C1 C3 O2 H21 CONECT C1 4 C2 O3P H11 H12 CONECT N 3 C5 HN1 HN2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 N C4 H51 H52 CONECT C10 3 C11 O4 O2 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 H182 H181 CONECT C19 4 C18 C20 H192 H191 CONECT C20 4 C19 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 H232 H231 CONECT C24 4 C23 C25 H242 H241 CONECT C25 4 C24 H252 H251 H253 CONECT C30 3 C31 O5 O3 CONECT C31 4 C30 C32 H312 H311 CONECT C32 4 C31 C33 H322 H321 CONECT C33 4 C32 C34 H332 H331 CONECT C34 4 C33 C35 H342 H341 CONECT C35 4 C34 C36 H352 H351 CONECT C36 4 C35 C37 H362 H361 CONECT C37 4 C36 C38 H372 H371 CONECT C38 4 C37 C39 H382 H381 CONECT C39 4 C38 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 H452 H451 H453 CONECT O4 1 C10 CONECT O5 1 C30 CONECT O2 2 C2 C10 CONECT O3 2 C3 C30 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H21 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H253 1 C25 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H342 1 C34 CONECT H341 1 C34 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H453 1 C45 CONECT HOP2 1 O2P END HET PEF 121 HETSYN PEF 3-[AMINOETHYLPHOSPHORYL]-[1,2-DI-PALMITOYL]-SN-GLYCEROL HETNAM PEF DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE FORMUL PEF C37 H74 N1 O8 P1 RESIDUE PEG 17 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 END HET PEG 17 HETNAM PEG DI(HYDROXYETHYL)ETHER FORMUL PEG C4 H10 O3 RESIDUE PEH 133 CONECT P 4 O11 O12 O13 O14 CONECT N 3 C12 HN1 HN2 CONECT O11 2 P C1 CONECT O12 2 P C11 CONECT O13 2 P HPO CONECT O14 1 P CONECT C11 4 O12 C12 H111 H112 CONECT C12 4 N C11 H121 H122 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C3A H391 H392 CONECT C3A 4 C39 C3B H3A1 H3A2 CONECT C3B 4 C3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 4 C3E C3G H3F1 H3F2 CONECT C3G 4 C3F C3H H3G1 H3G2 CONECT C3H 4 C3G C3I H3H1 H3H2 CONECT C3I 4 C3H H3I1 H3I2 H3I3 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C2A H291 H292 CONECT C2A 4 C29 C2B H2A1 H2A2 CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G C2I H2H1 H2H2 CONECT C2I 4 C2H H2I1 H2I2 H2I3 CONECT HN1 1 N CONECT HN2 1 N CONECT HPO 1 O13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I END HET PEH 133 HETNAM PEH DI-STEAROYL-3-SN-PHOSPHATIDYLETHANOLAMINE FORMUL PEH C41 H82 N1 O8 P1 RESIDUE PEI 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 END HET PEI 17 HETSYN PEI N-VALERIC ACID HETNAM PEI PENTANOIC ACID FORMUL PEI C5 H10 O2 RESIDUE PEJ 5 CONECT I 4 O1 O2 O3 O4 CONECT O1 1 I CONECT O2 1 I CONECT O3 1 I CONECT O4 1 I END HET PEJ 5 HETNAM PEJ PERIODATE FORMUL PEJ I1 O4 1- RESIDUE PEK 131 CONECT P 4 O11 O12 O13 O14 CONECT N 3 C05 HN1 HN2 CONECT C01 4 C02 O03 H011 H012 CONECT C02 4 C01 C03 O01 H02 CONECT C03 4 C02 O11 H031 H032 CONECT C04 4 C05 O12 H041 H042 CONECT C05 4 N C04 H051 H052 CONECT O01 2 C02 C1 CONECT O02 1 C1 CONECT O03 2 C01 C21 CONECT O04 1 C21 CONECT O11 2 P C03 CONECT O12 2 P C04 CONECT O13 2 P H13 CONECT O14 1 P CONECT C1 3 O01 O02 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 O03 O04 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT HN1 1 N CONECT HN2 1 N CONECT H011 1 C01 CONECT H012 1 C01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H13 1 O13 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET PEK 131 HETSYN PEK PHOSPHATIDYLETHANOLAMINE, 2-ARACHIDONOYL-1-STEAROYL-SN- HETSYN 2 PEK GLYCEROL-3-PHOSPHOETHANOLAMINE HETNAM PEK (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(ST HETNAM 2 PEK EAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14- HETNAM 3 PEK TETRAENOATE FORMUL PEK C43 H78 N1 O8 P1 RESIDUE PEL 19 CONECT C1' 3 C2' C6' CA CONECT C2' 3 C1' C3' H2 CONECT C3' 3 C2' C4' H3 CONECT C4' 3 C3' C5' H4 CONECT C5' 3 C4' C6' H5 CONECT C6' 3 C1' C5' H6 CONECT CA 4 C1' C HA1 HA2 CONECT C 4 CA OXT H11 H12 CONECT OXT 2 C HXT CONECT H2 1 C2' CONECT H3 1 C3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H6 1 C6' CONECT HA1 1 CA CONECT HA2 1 CA CONECT H11 1 C CONECT H12 1 C CONECT HXT 1 OXT END HET PEL 19 HETNAM PEL 2-PHENYL-ETHANOL FORMUL PEL C8 H10 O1 RESIDUE PEM 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 CL CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 HC6 CONECT CL 1 C4 CONECT C7 3 C1 O1 N1 CONECT O1 1 C7 CONECT N1 3 C7 C8 HN1 CONECT C8 4 N1 C9 HC81 HC82 CONECT C9 4 C8 C13 HC91 HC92 CONECT C10 3 C11 C15 O2 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O2 2 C10 C16 CONECT C16 4 O2 C17 C18 C19 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 3 C16 O3 O4 CONECT O3 2 C19 HO3 CONECT O4 1 C19 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT HC6 1 C6 CONECT HN1 1 N1 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO3 1 O3 END HET PEM 45 HETNAM PEM 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIO HETNAM 2 PEM NIC ACID FORMUL PEM C19 H20 Cl1 N1 O4 RESIDUE PEO 4 CONECT O1 2 O2 HO1 CONECT O2 2 O1 HO2 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PEO 4 HETNAM PEO HYDROGEN PEROXIDE FORMUL PEO H2 O2 RESIDUE PEP 15 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 HO2 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 H31 H32 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO2 1 O2' CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PEP 15 HETNAM PEP PHOSPHOENOLPYRUVATE FORMUL PEP C3 H5 O6 P1 RESIDUE PEQ 17 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 HO2 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 H31 H32 H33 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO2 1 O2' CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PEQ 17 HETNAM PEQ L-PHOSPHOLACTATE FORMUL PEQ C3 H7 O6 P1 RESIDUE PER 2 CONECT O1 1 O2 CONECT O2 1 O1 END HET PER 2 HETNAM PER PEROXIDE ION FORMUL PER O2 2- RESIDUE PET 47 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N1 N2 CONECT CA 4 CB O1 HA1 HA2 CONECT CB 4 CA O2 HB1 HB2 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' N1' N2' CONECT CA' 4 CB' O1' HA'1 HA'2 CONECT CB' 4 CA' O2 HB'1 HB'2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N1' 2 C7' HN1' CONECT N2' 3 C7' HN'1 HN'2 CONECT O1 2 C1 CA CONECT O1' 2 C1' CA' CONECT O2 2 CB CB' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1' 1 N1' CONECT HN'1 1 N2' CONECT HN'2 1 N2' END HET PET 47 HETNAM PET 1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTANE FORMUL PET C18 H22 N4 O3 RESIDUE PEU 195 CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT OAB 2 CAA CAC CONECT CAC 4 OAB CAD HAC1 HAC2 CONECT CAD 4 CAC OAE HAD1 HAD2 CONECT OAE 2 CAD CAF CONECT CAF 4 OAE CAG HAF1 HAF2 CONECT CAG 4 CAF OAH HAG1 HAG2 CONECT OAH 2 CAG CAI CONECT CAI 4 OAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI OAK HAJ1 HAJ2 CONECT OAK 2 CAJ CAL CONECT CAL 4 OAK CAM HAL1 HAL2 CONECT CAM 4 CAL OAN HAM1 HAM2 CONECT OAN 2 CAM CAO CONECT CAO 4 OAN CAP HAO1 HAO2 CONECT CAP 4 CAO OAQ HAP1 HAP2 CONECT OAQ 2 CAP CAR CONECT CAR 4 OAQ CAS HAR1 HAR2 CONECT CAS 4 CAR OAT HAS1 HAS2 CONECT OAT 2 CAS CAU CONECT CAU 4 OAT CAV HAU1 HAU2 CONECT CAV 4 CAU OAW HAV1 HAV2 CONECT OAW 2 CAV CAX CONECT CAX 4 OAW CAY HAX1 HAX2 CONECT CAY 4 CAX OAZ HAY1 HAY2 CONECT OAZ 2 CAY CBA CONECT CBA 4 OAZ CBB HBA1 HBA2 CONECT CBB 4 CBA OBC HBB1 HBB2 CONECT OBC 2 CBB CCG CONECT CCG 4 OBC CCF HCG1 HCG2 CONECT CCF 4 CCG OCE HCF1 HCF2 CONECT OCE 2 CCF CCD CONECT CCD 4 OCE CCC HCD1 HCD2 CONECT CCC 4 CCD OCB HCC1 HCC2 CONECT OCB 2 CCC CCA CONECT CCA 4 OCB CBZ HCA1 HCA2 CONECT CBZ 4 CCA OBY HBZ1 HBZ2 CONECT OBY 2 CBZ CBX CONECT CBX 4 OBY CBW HBX1 HBX2 CONECT CBW 4 CBX OBV HBW1 HBW2 CONECT OBV 2 CBW CBU CONECT CBU 4 OBV CBT HBU1 HBU2 CONECT CBT 4 CBU OBS HBT1 HBT2 CONECT OBS 2 CBT CBR CONECT CBR 4 OBS CBQ HBR1 HBR2 CONECT CBQ 4 CBR OBP HBQ1 HBQ2 CONECT OBP 2 CBQ CBO CONECT CBO 4 OBP CBN HBO1 HBO2 CONECT CBN 4 CBO OBM HBN1 HBN2 CONECT OBM 2 CBN CBL CONECT CBL 4 OBM CBK HBL1 HBL2 CONECT CBK 4 CBL OBJ HBK1 HBK2 CONECT OBJ 2 CBK CBI CONECT CBI 4 OBJ CBH HBI1 HBI2 CONECT CBH 4 CBI OBG HBH1 HBH2 CONECT OBG 2 CBH CBF CONECT CBF 4 OBG CBE HBF1 HBF2 CONECT CBE 4 CBF OBD HBE1 HBE2 CONECT OBD 2 CBE CCH CONECT CCH 4 OBD CCI HCH1 HCH2 CONECT CCI 4 CCH OCJ HCI1 HCI2 CONECT OCJ 2 CCI CCK CONECT CCK 4 OCJ CCL HCK1 HCK2 CONECT CCL 4 CCK OCM HCL1 HCL2 CONECT OCM 2 CCL CCN CONECT CCN 4 OCM CCO HCN1 HCN2 CONECT CCO 4 CCN OCP HCO1 HCO2 CONECT OCP 2 CCO CCQ CONECT CCQ 4 OCP CCR HCQ1 HCQ2 CONECT CCR 4 CCQ OCS HCR1 HCR2 CONECT OCS 2 CCR CCT CONECT CCT 4 OCS CCU HCT1 HCT2 CONECT CCU 4 CCT OCV HCU1 HCU2 CONECT OCV 2 CCU CCW CONECT CCW 4 OCV CCX HCW1 HCW2 CONECT CCX 4 CCW OCY HCX1 HCX2 CONECT OCY 2 CCX CCZ CONECT CCZ 4 OCY CDA HCZ1 HCZ2 CONECT CDA 4 CCZ ODB HDA1 HDA2 CONECT ODB 2 CDA CDC CONECT CDC 4 ODB CDD HDC1 HDC2 CONECT CDD 4 CDC ODE HDD1 HDD2 CONECT ODE 2 CDD HDE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HCG1 1 CCG CONECT HCG2 1 CCG CONECT HCF1 1 CCF CONECT HCF2 1 CCF CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HCH1 1 CCH CONECT HCH2 1 CCH CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HCK1 1 CCK CONECT HCK2 1 CCK CONECT HCL1 1 CCL CONECT HCL2 1 CCL CONECT HCN1 1 CCN CONECT HCN2 1 CCN CONECT HCO1 1 CCO CONECT HCO2 1 CCO CONECT HCQ1 1 CCQ CONECT HCQ2 1 CCQ CONECT HCR1 1 CCR CONECT HCR2 1 CCR CONECT HCT1 1 CCT CONECT HCT2 1 CCT CONECT HCU1 1 CCU CONECT HCU2 1 CCU CONECT HCW1 1 CCW CONECT HCW2 1 CCW CONECT HCX1 1 CCX CONECT HCX2 1 CCX CONECT HCZ1 1 CCZ CONECT HCZ2 1 CCZ CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT HDC1 1 CDC CONECT HDC2 1 CDC CONECT HDD1 1 CDD CONECT HDD2 1 CDD CONECT HDE 1 ODE END HET PEU 195 HETSYN PEU PEG 8000 HETNAM PEU 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,5 HETNAM 2 PEU 9,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL FORMUL PEU C55 H112 O28 RESIDUE PEV 127 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 HN61 HN62 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PEV 127 HETSYN PEV PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-OLEOYL-SN-GLYCE HETSYN 2 PEV RO-3-PHOSPHOETHANOLAMINE HETNAM PEV (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PA HETNAM 2 PEV LMITOYLOXY)METHYL]ETHYL STEARATE FORMUL PEV C39 H78 N1 O8 P1 RESIDUE PEW 127 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 BR2 C39 H40 CONECT BR2 1 C40 CONECT C39 4 C40 BR1 C38 H39 CONECT BR1 1 C39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 HN61 HN62 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PEW 127 HETSYN PEW DIBROMINATED PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-ST HETSYN 2 PEW EAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE HETNAM PEW (1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PA HETNAM 2 PEW LMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANO HETNAM 3 PEW ATE FORMUL PEW C39 H76 Br2 N1 O8 P1 RESIDUE PEX 84 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O8 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 C3 O6 H3 CONECT C3 4 C2 O4 H4 H5 CONECT O4 2 C3 C4 CONECT C4 3 O4 O5 C5 CONECT O5 1 C4 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 C10 H14 H15 CONECT C10 4 C9 C11 H16 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 C13 H20 H21 CONECT C13 4 C12 H22 H23 H24 CONECT O6 2 C2 C14 CONECT C14 3 O6 O7 C15 CONECT O7 1 C14 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 C17 H27 H28 CONECT C17 4 C16 C18 H29 H30 CONECT C18 4 C17 C19 H31 H32 CONECT C19 4 C18 C20 H33 H34 CONECT C20 4 C19 C21 H35 H36 CONECT C21 4 C20 C22 H37 H38 CONECT C22 4 C21 C23 H39 H40 CONECT C23 4 C22 H41 H42 H43 CONECT O8 2 P1 C24 CONECT C24 4 O8 C25 H44 H45 CONECT C25 4 C24 N1 H46 H47 CONECT N1 3 C25 H48 H49 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 C22 CONECT H40 1 C22 CONECT H41 1 C23 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 N1 CONECT H49 1 N1 END HET PEX 84 HETNAM PEX 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE FORMUL PEX C25 H49 N1 O8 P1 1- RESIDUE PEY 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C8 C13 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET PEY 24 HETNAM PEY PHENANTHRENE FORMUL PEY C14 H10 RESIDUE PEZ 20 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2' C2 CONECT O2' 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET PEZ 20 HETNAM PEZ 2-(PHOSPHONOOXY)BUTANOIC ACID FORMUL PEZ C4 H9 O6 P1 RESIDUE PF 28 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C11 H4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 N16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 C12 C13 H9 CONECT N10 3 C11 C14 H10 CONECT C11 3 C4 N10 C13 CONECT C12 3 C8 C9 C14 CONECT C13 3 C1 C9 C11 CONECT C14 3 C5 N10 C12 CONECT N15 3 C3 H151 H152 CONECT N16 3 C6 H161 H162 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H161 1 N16 CONECT H162 1 N16 END HET PF 28 HETNAM PF PROFLAVINE FORMUL PF C13 H12 N3 1+ RESIDUE PF1 29 CONECT OAD 2 CAG HOAD CONECT CAG 4 OAD CAH HAG1 HAG2 CONECT CAH 4 CAG NAO HAH1 HAH2 CONECT NAO 3 CAH CAE CAI CONECT CAE 3 NAO OAC HAE CONECT OAC 1 CAE CONECT CAI 4 NAO C5 HAI1 HAI2 CONECT C5 3 CAI C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 CAA N3 CONECT CAA 4 C2 HAA1 HAA2 HAA3 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAB CONECT NAB 3 C4 HAB1 HAB2 CONECT HOAD 1 OAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAE 1 CAE CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT H6 1 C6 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET PF1 29 HETNAM PF1 N-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-N-(2-HYDROXY HETNAM 2 PF1 ETHYL)FORMAMIDE FORMUL PF1 C9 H14 N4 O2 RESIDUE PF3 51 CONECT S1 2 C1 C4 CONECT C1 3 S1 C2 C16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 3 S1 C3 H4 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C8 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N1 H13 CONECT N1 2 C13 C14 CONECT C14 3 N1 C15 H14 CONECT C15 3 C11 C14 H15 CONECT C16 3 C1 O1 N2 CONECT O1 1 C16 CONECT N2 3 C16 C17 HA CONECT C17 4 N2 C18 C20 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 O2 O3 CONECT O2 1 C19 CONECT O3 2 C19 H3 CONECT C20 3 C17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HA 1 N2 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H3 1 O3 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET PF3 51 HETSYN PF3 PF-00356231; 3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL)THIE HETSYN 2 PF3 N-2-YL]CARBONYL}AMINO)PROPANOIC ACID HETNAM PF3 (2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}CARBOXAMI HETNAM 2 PF3 DO)(PHENYL)PROPANOIC ACID FORMUL PF3 C25 H20 N2 O3 S1 RESIDUE PF5 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG FD1 CE1 CONECT FD1 1 CD1 CONECT CD2 3 CG FD2 CE2 CONECT FD2 1 CD2 CONECT CE1 3 CD1 FE1 CZ CONECT FE1 1 CE1 CONECT CE2 3 CD2 FE2 CZ CONECT FE2 1 CE2 CONECT CZ 3 CE1 CE2 FZ CONECT FZ 1 CZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PF5 23 HETSYN PF5 FLUORINATED PHENYLALANINE HETNAM PF5 2,3,4,5,6-PENTAFLUORO-L-PHENYLALANINE FORMUL PF5 C9 H6 F5 N1 O2 RESIDUE PFA 48 CONECT O9 1 C14 CONECT C14 3 O9 N6 N5 CONECT N6 3 C14 C10 HN6 CONECT C10 3 N6 O8 C17 CONECT O8 1 C10 CONECT N5 3 C14 N3 C4 CONECT N3 2 N5 C17 CONECT C17 3 C10 N3 H17C CONECT C4 3 N5 C5 C3 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 HC71 HC72 HC73 CONECT C3 3 C4 C2 HC3 CONECT C2 3 C3 C19 C1 CONECT C19 4 C2 H191 H192 H193 CONECT C1 3 C6 C2 O20 CONECT O20 2 C1 C21 CONECT C21 3 O20 C31 C22 CONECT C31 3 C21 C29 H31C CONECT C22 3 C21 C24 H22C CONECT C24 3 C22 C25 C26 CONECT C25 4 C24 C8 C9 H25C CONECT C8 4 C25 HC81 HC82 HC83 CONECT C9 4 C25 HC91 HC92 HC93 CONECT C26 3 C24 C29 O27 CONECT C29 3 C31 C26 H29C CONECT O27 2 C26 H27O CONECT HN6 1 N6 CONECT H17C 1 C17 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC3 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H31C 1 C31 CONECT H22C 1 C22 CONECT H25C 1 C25 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT H29C 1 C29 CONECT H27O 1 O27 END HET PFA 48 HETSYN PFA 2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENY HETSYN 2 PFA L]-2H-[1,2,4]TRIAZINE-3,5-DIONE HETNAM PFA [4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL] HETNAM 2 PFA -6-AZAURACIL FORMUL PFA C20 H21 N3 O4 RESIDUE PFB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 F2 CONECT C3 3 C2 C4 F3 CONECT C4 3 C3 C5 F4 CONECT C5 3 C4 C6 F5 CONECT C6 3 C1 C5 F6 CONECT C7 4 C1 O1 H71 H72 CONECT F2 1 C2 CONECT F3 1 C3 CONECT F4 1 C4 CONECT F5 1 C5 CONECT F6 1 C6 CONECT O1 2 C7 HO1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 END HET PFB 16 HETNAM PFB 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL FORMUL PFB C7 H3 F5 O1 RESIDUE PFC 104 CONECT C1 3 C10 N7 O1 CONECT C2 3 C11 N9 O2 CONECT C3 3 N5 O3 C36 CONECT C4 3 C13 N1 O4 CONECT C5 3 C14 N2 O5 CONECT C6 3 N6 O6 C35 CONECT C7 3 C16 N3 O7 CONECT C8 3 C17 N4 O17 CONECT C9 3 N8 O8 C37 CONECT C10 4 C1 C18 N1 H10 CONECT C11 4 C2 N2 C38 H11 CONECT C13 4 C4 C21 N3 H13 CONECT C14 4 C5 N7 H142 H141 CONECT C16 4 C7 C24 N4 H16 CONECT C17 4 C8 N9 H172 H171 CONECT C18 4 C10 C25 H182 H181 CONECT C21 4 C13 C27 H212 H211 CONECT C24 4 C16 C29 H242 H241 CONECT C25 4 C18 C30 H252 H251 CONECT C27 4 C21 C32 H272 H271 CONECT C29 4 C24 C34 H292 H291 CONECT C30 4 C25 N5 H302 H301 CONECT C32 4 C27 N6 H322 H321 CONECT C34 4 C29 N8 H342 H341 CONECT N1 3 C4 C10 H1 CONECT N2 3 C5 C11 H2 CONECT N3 3 C7 C13 H3 CONECT N4 3 C8 C16 H4 CONECT N5 3 C3 C30 O10 CONECT N6 3 C6 C32 O11 CONECT N7 3 C1 C14 H7 CONECT N8 3 C9 C34 O14 CONECT N9 3 C2 C17 H9 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 2 C3 FE CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 2 C6 FE CONECT O7 1 C7 CONECT O8 2 C9 FE CONECT O10 2 FE N5 CONECT O11 2 FE N6 CONECT O14 2 FE N8 CONECT O17 1 C8 CONECT C35 4 C6 H353 H352 H351 CONECT C36 4 C3 H363 H362 H361 CONECT C37 4 C9 H373 H372 H371 CONECT C38 4 C11 C39 H382 H381 CONECT C39 3 C38 C40 C41 CONECT C40 3 C39 C42 H40 CONECT C41 3 C39 C43 H41 CONECT C42 3 C40 C44 H42 CONECT C43 3 C41 C44 H43 CONECT C44 3 C42 C43 H44 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H16 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H342 1 C34 CONECT H341 1 C34 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 N3 CONECT H4 1 N4 CONECT H7 1 N7 CONECT H9 1 N9 CONECT H353 1 C35 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H363 1 C36 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H373 1 C37 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 END HET PFC 104 HETNAM PFC PHENYLFERRICROCIN-IRON FORMUL PFC C34 H48 Fe1 N9 O12 RESIDUE PFD 48 CONECT F29 1 C28 CONECT C28 3 F29 C26 C27 CONECT C26 3 C28 C24 H26 CONECT C24 3 C26 C23 H24 CONECT C27 3 C28 C25 H27 CONECT C25 3 C27 C23 H25 CONECT C23 3 C24 C25 O22 CONECT O22 2 C23 C20 CONECT C20 3 O22 C16 C17 CONECT C16 3 C20 C12 H16 CONECT C12 3 C16 C6 H12 CONECT C17 3 C20 C13 H17 CONECT C13 3 C17 C6 H13 CONECT C6 3 C12 C13 O2 CONECT O2 2 C6 C1 CONECT C1 4 O2 C5 C4 C3 CONECT C5 4 C1 C11 H51 H52 CONECT C11 4 C5 O15 H111 H112 CONECT O15 2 C11 C19 CONECT C19 4 O15 C21 H191 H192 CONECT C21 4 C19 H211 H212 H213 CONECT C4 3 C1 O10 N9 CONECT O10 1 C4 CONECT N9 3 C4 C14 HN9 CONECT C14 3 N9 O18 N7 CONECT O18 1 C14 CONECT N7 3 C14 C3 HN7 CONECT C3 3 C1 N7 O8 CONECT O8 1 C3 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN9 1 N9 CONECT HN7 1 N7 END HET PFD 48 HETNAM PFD 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMID HETNAM 2 PFD INE-2,4,6(1H,3H,5H)-TRIONE FORMUL PFD C20 H19 F1 N2 O6 RESIDUE PFE 52 CONECT O51 2 C47 H51 CONECT C47 4 O51 C48 H471 H472 CONECT C48 3 C47 S45 N44 CONECT S45 2 C48 C43 CONECT C43 3 S45 C40 H431 CONECT N44 2 C48 C40 CONECT C40 3 C43 N44 C36 CONECT C36 3 C40 C35 C33 CONECT C35 3 C36 C32 H351 CONECT C33 3 C36 C37 H331 CONECT C37 3 C33 C34 H371 CONECT C34 3 C37 C32 H341 CONECT C32 3 C35 C34 N3 CONECT N3 3 C32 C4 H31 CONECT C4 3 N3 N2 C6 CONECT N2 2 C4 C7 CONECT C7 3 N2 N5 H71 CONECT C6 3 C4 C9 C8 CONECT C9 3 C6 C13 H91 CONECT C13 3 C9 O15 C16 CONECT O15 2 C13 C20 CONECT C20 4 O15 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C8 3 C6 N5 C18 CONECT N5 2 C7 C8 CONECT C18 3 C8 C16 H181 CONECT C16 3 C13 C18 O17 CONECT O17 2 C16 C19 CONECT C19 4 O17 C26 H191 H192 CONECT C26 4 C19 H261 H262 H263 CONECT H51 1 O51 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H431 1 C43 CONECT H351 1 C35 CONECT H331 1 C33 CONECT H371 1 C37 CONECT H341 1 C34 CONECT H31 1 N3 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PFE 52 HETNAM PFE {4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLAMINO)-PHENYL]-THIAZ HETNAM 2 PFE OL-2-YL}-METHANOL FORMUL PFE C22 H22 N4 O3 S1 RESIDUE PFF 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 F CONECT F 1 CZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET PFF 23 HETNAM PFF 4-FLUORO-L-PHENYLALANINE FORMUL PFF C9 H10 F1 N1 O2 RESIDUE PFG 106 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 CP1 C14 CONECT CP1 4 N10 CP2 HP11 HP12 CONECT CP2 2 CP1 CP3 CONECT CP3 2 CP2 HP3 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O NP1 CONECT O 1 C CONECT NP1 3 C CA1 HNP1 CONECT CA1 4 NP1 CB1 CT1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 NP2 CONECT OE1 1 CD1 CONECT CT1 3 CA1 O11 O21 CONECT O11 1 CT1 CONECT O21 2 CT1 HO21 CONECT NP2 3 CD1 CA2 HNP2 CONECT CA2 4 NP2 CB2 CT2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD2 HG21 HG22 CONECT CD2 3 CG2 OE2 NP3 CONECT OE2 1 CD2 CONECT CT2 3 CA2 O12 O22 CONECT O12 1 CT2 CONECT O22 2 CT2 HO22 CONECT NP3 3 CD2 CA3 HNP3 CONECT CA3 4 NP3 CB3 CT3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD3 HG31 HG32 CONECT CD3 3 CG3 OE3 NP4 CONECT OE3 1 CD3 CONECT CT3 3 CA3 O13 O23 CONECT O13 1 CT3 CONECT O23 2 CT3 HO23 CONECT NP4 3 CD3 CA4 HNP4 CONECT CA4 4 NP4 CB4 CT4 HA4 CONECT CB4 4 CA4 CG4 HB41 HB42 CONECT CG4 4 CB4 CD4 HG41 HG42 CONECT CD4 3 CG4 OE4 OE CONECT OE4 1 CD4 CONECT OE 2 CD4 HOE CONECT CT4 3 CA4 O14 O24 CONECT O14 1 CT4 CONECT O24 2 CT4 HO24 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HP3 1 CP3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNP1 1 NP1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HO21 1 O21 CONECT HNP2 1 NP2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HO22 1 O22 CONECT HNP3 1 NP3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HO23 1 O23 CONECT HNP4 1 NP4 CONECT HA4 1 CA4 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HOE 1 OE CONECT HO24 1 O24 END HET PFG 106 HETNAM PFG 10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLUTAMIC ACID FORMUL PFG C39 H44 N8 O15 RESIDUE PFH 53 CONECT C4 3 C1 C5 H4 CONECT C7 3 C6 N8 N15 CONECT C6 3 C7 C3 C5 CONECT C9 3 N10 N8 H9 CONECT C21 3 O20 C22 C24 CONECT C18 4 C19 C17 H181 H182 CONECT C16 4 N15 C17 H161 H162 CONECT C19 4 C18 N15 H191 H192 CONECT C26 3 C23 C27 C25 CONECT C14 4 O13 H141 H142 H143 CONECT O13 2 C14 C2 CONECT C2 3 O13 C1 C3 CONECT C1 3 C4 C2 O11 CONECT O11 2 C1 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C3 3 C6 C2 H3 CONECT C5 3 C4 C6 N10 CONECT N10 2 C9 C5 CONECT N8 2 C7 C9 CONECT N15 3 C7 C16 C19 CONECT C17 4 C18 C16 O20 H17 CONECT O20 2 C21 C17 CONECT C22 3 C21 C23 H22 CONECT C23 3 C26 C22 H23 CONECT C27 3 C26 C28 H27 CONECT C25 3 C26 C24 C30 CONECT C24 3 C21 C25 H24 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C27 C29 H28 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H3 1 C3 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 END HET PFH 53 HETNAM PFH 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL] HETNAM 2 PFH QUINAZOLINE FORMUL PFH C24 H23 N3 O3 RESIDUE PFI 53 CONECT F26 1 C23 CONECT C23 3 F26 C22 C18 CONECT C22 3 C23 O24 C21 CONECT O24 2 C22 C25 CONECT C25 4 O24 C2 C1 H25 CONECT C2 4 C25 H21A H22 H23 CONECT C1 4 C25 H11 H12 H13 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 C12 CONECT C18 3 C23 C19 H18 CONECT C12 4 C19 C11 H121 H122 CONECT C11 4 C12 C5 H111 H112 CONECT C5 4 C11 C6 C17 O4 CONECT C6 4 C5 C7 H61 H62 CONECT C17 4 C5 C13 C16 H17 CONECT C13 4 C17 C14 H131 H132 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 H141 H142 CONECT O4 2 C5 C3 CONECT C3 3 O4 O10 C8 CONECT O10 1 C3 CONECT C8 3 C3 C7 H8 CONECT C7 3 C6 C8 O9 CONECT O9 2 C7 HO9 CONECT H25 1 C25 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H17 1 C17 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 CONECT HO9 1 O9 END HET PFI 53 HETNAM PFI (6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ET HETNAM 2 PFI HYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE FORMUL PFI C21 H27 F1 O4 RESIDUE PFJ 51 CONECT C4 3 C5 C1 H4 CONECT C7 3 C6 N8 N15 CONECT C6 3 C7 C3 C5 CONECT C9 3 N8 N10 H9 CONECT C21 3 O20 N24 C22 CONECT C18 4 C19 C17 H181 H182 CONECT C16 4 N15 C17 H161 H162 CONECT C19 4 C18 N15 H191 H192 CONECT C26 3 C25 C27 N23 CONECT C14 4 O13 H141 H142 H143 CONECT O13 2 C14 C2 CONECT C2 3 O13 C3 C1 CONECT C3 3 C6 C2 H3 CONECT N8 2 C7 C9 CONECT N10 2 C9 C5 CONECT C5 3 C4 C6 N10 CONECT C1 3 C4 C2 O11 CONECT O11 2 C1 C12 CONECT C12 4 O11 H121 H122 H123 CONECT N15 3 C7 C16 C19 CONECT C17 4 C18 C16 O20 H17 CONECT O20 2 C21 C17 CONECT N24 2 C21 C25 CONECT C25 3 C26 N24 C30 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT N23 2 C26 C22 CONECT C22 3 C21 N23 H22 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H22 1 C22 END HET PFJ 51 HETNAM PFJ 6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN- HETNAM 2 PFJ 1-YL]QUINAZOLINE FORMUL PFJ C22 H21 N5 O3 RESIDUE PFL 31 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 C7 CONECT C6 3 C1 C5 C10 CONECT C3 3 C2 C4 HC3 CONECT C7 4 C2 C8 C9 HC7 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C6 C4 HC5 CONECT C10 4 C6 C11 C12 H10 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT HO1 1 O1 CONECT HC3 1 C3 CONECT HC7 1 C7 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H10 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET PFL 31 HETSYN PFL 2,6-DIISOPROPYLPHENOL; PROPOFOL HETNAM PFL 2,6-BIS(1-METHYLETHYL)PHENOL FORMUL PFL C12 H18 O1 RESIDUE PFM 44 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA OA OB CONECT OA 1 C CONECT OB 2 C HOB CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD HG CONECT CD 3 CG OE C4B CONECT OE 2 CD HOE CONECT C4B 3 CD C4A H4B CONECT C4A 3 C4B C4 H4A CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 C5A P CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HOB 1 OB CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HOE 1 OE CONECT H4B 1 C4B CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET PFM 44 HETSYN PFM PYRIDOXYLIDENE-PROPEN-1-YL-3-ALANINE-5-PHOSPHATE HETNAM PFM 1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOSPHONOXY)METHYL)-4-P HETNAM 2 PFM YRIDOXAL-5-OXO-6-HEPTENATE FORMUL PFM C14 H19 N2 O8 P1 RESIDUE PFP 50 CONECT CAB 4 OAS HAB1 HAB2 HAB3 CONECT OAS 2 CAB CAV CONECT CAV 3 OAS CAG CAF CONECT CAG 3 CAV CAK HAG CONECT CAK 3 CAG CAX HAK CONECT CAF 3 CAV CAJ HAF CONECT CAJ 3 CAF CAX HAJ CONECT CAX 3 CAK CAJ CBA CONECT CBA 3 CAX CBC CAZ CONECT CBC 3 CBA CAY CBB CONECT CAY 3 CBC NAQ NAO CONECT NAQ 3 CAY CAN HAQ CONECT CAN 4 NAQ CAM HAN1 HAN2 CONECT CAM 4 CAN OAC HAM1 HAM2 CONECT OAC 2 CAM HAC CONECT NAO 2 CAY CAL CONECT CAL 3 NAO NAP HAL CONECT NAP 2 CAL CBB CONECT CBB 3 CBC NAP OAT CONECT OAT 2 CBB CAZ CONECT CAZ 3 CBA OAT CAW CONECT CAW 3 CAZ CAH CAI CONECT CAH 3 CAW CAD HAH CONECT CAD 3 CAH CAU HAD CONECT CAU 3 CAD OAR CAE CONECT OAR 2 CAU CAA CONECT CAA 4 OAR HAA1 HAA2 HAA3 CONECT CAE 3 CAU CAI HAE CONECT CAI 3 CAW CAE HAI CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAQ 1 NAQ CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAC 1 OAC CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAE 1 CAE CONECT HAI 1 CAI END HET PFP 50 HETNAM PFP 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YL HETNAM 2 PFP AMINO]-ETHANOL FORMUL PFP C22 H21 N3 O4 RESIDUE PFQ 42 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 O6 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 C4 C1 CONECT N9 3 C4 C8 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 4 C8 O24 H231 H232 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 2 C23 H24 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 N9 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H24 1 O24 END HET PFQ 42 HETNAM PFQ 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL FORMUL PFQ C20 H17 N3 O2 RESIDUE PFS 89 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C CONECT C 3 O2 OXT CH3 CONECT OXT 1 C CONECT CH3 4 C HH31 HH32 HH33 CONECT C3 4 C2 O3 H31 H32 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT O3 2 C3 P CONECT P 4 O3 O31 O32 O33 CONECT O31 1 P CONECT O32 1 P CONECT O33 2 P C31 CONECT C31 4 O33 C32 H311 H312 CONECT C32 4 C31 N H321 H322 CONECT N 4 C32 C1N C2N C3N CONECT C1N 4 N H1N1 H1N2 H1N3 CONECT C2N 4 N H2N1 H2N2 H2N3 CONECT C3N 4 N H3N1 H3N2 H3N3 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT H1N3 1 C1N CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H2N3 1 C2N CONECT H3N1 1 C3N CONECT H3N2 1 C3N CONECT H3N3 1 C3N CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PFS 89 HETSYN PFS PLATELET ACTIVATING FACTOR HETNAM PFS 1-O-OCTADECYL-2-ACETYL-SN-GLYCEROL-3-PHOSPHOCHOLINE FORMUL PFS C26 H54 N1 O7 P1 RESIDUE PFZ 44 CONECT C1 4 O2 C3 C4 C5 CONECT O2 2 C1 HO2 CONECT C3 3 C1 C12 C16 CONECT C4 4 C1 C6 H41 H42 CONECT C5 4 C1 N11 H51 H52 CONECT C6 4 C4 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT N11 3 C5 C17 C20 CONECT C12 3 C3 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C3 C15 CL21 CONECT C17 3 N11 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N11 N19 H20 CONECT CL21 1 C16 CONECT CL22 1 C14 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 END HET PFZ 44 HETNAM PFZ 1-(N-IMIDAZOLYL)-2-HYDROXY-2-(2,3-DICHLOROPHENYL)OCTANE FORMUL PFZ C17 H22 Cl2 N2 O1 RESIDUE PG0 20 CONECT C5 4 O2 H51 H52 H53 CONECT O2 2 C5 C4 CONECT C4 4 O2 C3 H41 H42 CONECT C3 4 C4 O1 H31 H32 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H21 H22 CONECT C1 4 C2 OTT H11 H12 CONECT OTT 2 C1 HTT CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HTT 1 OTT END HET PG0 20 HETSYN PG0 PEG 6000 HETNAM PG0 2-(2-METHOXYETHOXY)ETHANOL FORMUL PG0 C5 H12 O3 RESIDUE PG1 53 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 C9 C10 CONECT C3 4 C2 N4 C11 H12 CONECT N4 3 C3 C5 H11 CONECT C5 4 S1 N4 C6 H10 CONECT C6 4 C5 C7 N14 H9 CONECT C7 3 C6 O8 OG CONECT O8 1 C7 CONECT C9 4 C2 H14 H15 H16 CONECT C10 4 C2 H17 H18 H19 CONECT C11 3 C3 O12 O13 CONECT O12 1 C11 CONECT O13 1 C11 CONECT N14 3 C6 C15 H8 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H6 H7 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H5 CONECT C20 3 C19 C21 H4 CONECT C21 3 C20 C22 H3 CONECT C22 3 C21 C23 HC22 CONECT C23 3 C18 C22 H1 CONECT N 3 CA H H2 CONECT CA 4 N CB C H22 CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 C7 CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT H12 1 C3 CONECT H11 1 N4 CONECT H10 1 C5 CONECT H9 1 C6 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H8 1 N14 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H5 1 C19 CONECT H4 1 C20 CONECT H3 1 C21 CONECT HC22 1 C22 CONECT H1 1 C23 CONECT H 1 N CONECT H2 1 N CONECT H22 1 CA CONECT HB2 1 CB CONECT HB3 1 CB END HET PG1 53 HETNAM PG1 PENICILLIN G ACYL-SERINE FORMUL PG1 C19 H23 N3 O7 S1 2- RESIDUE PG2 57 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 C10 O3 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 O4 CONECT C12 4 C8 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 O5 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 2 C9 HO3 CONECT O4 1 C11 CONECT O5 2 C15 HO5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET PG2 57 HETSYN PG2 (5E,13E)-9,15-DIHYDROXY-11-OXOPROSTA-5,13-DIEN-1-OIC AC HETSYN 2 PG2 ID HETNAM PG2 PROSTAGLANDIN D2 FORMUL PG2 C20 H32 O5 RESIDUE PG3 20 CONECT OA 2 CB HA CONECT CB 4 OA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT HA 1 OA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET PG3 20 HETNAM PG3 GUANIDINE-3-PROPANOL FORMUL PG3 C4 H12 N3 O1 1+ RESIDUE PG4 31 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H51 H52 CONECT C6 4 C5 O4 H61 H62 CONECT O4 2 C6 C7 CONECT C7 4 O4 C8 H71 H72 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 HO5 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO5 1 O5 END HET PG4 31 HETNAM PG4 TETRAETHYLENE GLYCOL FORMUL PG4 C8 H18 O5 RESIDUE PG5 30 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 C4 O3 H51 H52 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 H61 H62 CONECT C7 4 C6 O4 H71 H72 CONECT O4 2 C7 C8 CONECT C8 4 O4 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET PG5 30 HETNAM PG5 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE FORMUL PG5 C8 H18 O4 RESIDUE PG6 44 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 C4 O3 H51 H52 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 H61 H62 CONECT C7 4 C6 O4 H71 H72 CONECT O4 2 C7 C8 CONECT C8 4 O4 C9 H81 H82 CONECT C9 4 C8 O5 H91 H92 CONECT O5 2 C9 C10 CONECT C10 4 O5 C11 H101 H102 CONECT C11 4 C10 O6 H111 H112 CONECT O6 2 C11 C12 CONECT C12 4 O6 H121 H122 H123 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET PG6 44 HETNAM PG6 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY} HETNAM 2 PG6 -ETHANE FORMUL PG6 C12 H26 O6 RESIDUE PG7 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT O3' 2 C3' HO3' CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 O5' C4' H5' H5'' CONECT O4' 2 C1' C4' CONECT N2 3 C2 HN2 H21 CONECT O6 2 C6 H6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N2 N3 N1 CONECT N1 2 C6 C2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HN2 1 N2 CONECT H21 1 N2 CONECT H6 1 O6 CONECT H8 1 C8 CONECT HOP3 1 OP3 END HET PG7 37 HETNAM PG7 ((2R,3R,5R)-5-(2-AMINO-6-HYDROXY-9H-PURIN-9-YL)-3-HYDRO HETNAM 2 PG7 XY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL PG7 C10 H14 N5 O7 P1 RESIDUE PG8 75 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O6 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 C3 O5 H3 CONECT C3 4 C2 O4 H4 H5 CONECT O4 2 C3 H6 CONECT O5 2 C2 H7 CONECT O6 2 P1 C4 CONECT C4 4 O6 C5 H8 H9 CONECT C5 4 C4 C6 O9 H10 CONECT C6 4 C5 O7 H11 H12 CONECT O7 2 C6 C7 CONECT C7 3 O7 O8 C8 CONECT O8 1 C7 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 H25 H26 H27 CONECT O9 2 C5 C15 CONECT C15 3 O9 O10 C16 CONECT O10 1 C15 CONECT C16 4 C15 C17 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 H34 H35 CONECT C20 4 C19 C21 H36 H37 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 H40 H41 H42 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 O4 CONECT H7 1 O5 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C22 END HET PG8 75 HETNAM PG8 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) FORMUL PG8 C22 H42 O10 P1 1- RESIDUE PG9 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 3 CA CG1 CG2 CONECT CG1 3 CB CD1 HG1 CONECT CD1 3 CG1 CE HD1 CONECT CE 3 CD1 CD2 HE CONECT CD2 3 CE CG2 HD2 CONECT CG2 3 CB CD2 HG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG1 1 CG1 CONECT HD1 1 CD1 CONECT HE 1 CE CONECT HD2 1 CD2 CONECT HG2 1 CG2 CONECT HXT 1 OXT END HET PG9 20 HETNAM PG9 D-PHENYLGLYCINE FORMUL PG9 C8 H9 N1 O2 RESIDUE PGA 14 CONECT P 4 O1P O2P O3P O4P CONECT O1P 2 P C2 CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT C2 4 O1P C1 H21 H22 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT HOP3 1 O3P CONECT HOP4 1 O4P CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET PGA 14 HETNAM PGA 2-PHOSPHOGLYCOLIC ACID FORMUL PGA C2 H5 O6 P1 RESIDUE PGC 16 CONECT C1 3 C2 N2 O1 CONECT C2 4 C1 O1P H21 H22 CONECT N2 3 C1 O2 HN CONECT O2 2 N2 HO2 CONECT O1 1 C1 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT P 4 O1P O2P O3P O4P CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN 1 N2 CONECT HO2 1 O2 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET PGC 16 HETNAM PGC O-PHOSPHOGLYCOLOHYDROXAMATE FORMUL PGC C2 H6 N1 O6 P1 RESIDUE PGD 71 CONECT PB 4 O1B O2B O3B O5' CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PA CONECT O3A 2 PA C10 CONECT PA 4 O3B O3A O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PB C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 O3A C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 C23 CONECT C12 3 C11 S12 C13 CONECT S12 2 C12 H12 CONECT C13 3 C12 S13 C14 CONECT S13 2 C13 H13 CONECT C14 4 C13 N15 C23 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 O17 N18 CONECT O17 1 C17 CONECT N18 2 C17 C19 CONECT C19 3 N18 N19 N20 CONECT N19 3 C19 H191 H192 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 N22 CONECT N22 3 C21 C23 H22 CONECT C23 4 O11 C14 N22 H23 CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 S12 CONECT H13 1 S13 CONECT H14 1 C14 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 N22 CONECT H23 1 C23 END HET PGD 71 HETNAM PGD 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-O HETNAM 2 PGD XA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEO HETNAM 3 PGD TIDE FORMUL PGD C20 H24 N10 O13 P2 S2 RESIDUE PGE 24 CONECT C1 4 O1 C2 H1 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H2 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3 H32 CONECT C4 4 C3 O3 H4 H42 CONECT O4 2 C6 HO4 CONECT C6 4 O4 C5 H6 H62 CONECT C5 4 C6 O3 H5 H52 CONECT O3 2 C4 C5 CONECT H1 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H52 1 C5 END HET PGE 24 HETNAM PGE TRIETHYLENE GLYCOL FORMUL PGE C6 H14 O4 RESIDUE PGF 33 CONECT C7 4 C8 H71 H72 H73 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 C9 CONECT C9 4 O5 C10 H91 H92 CONECT C10 4 C9 O6 H101 H102 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 H111 H112 CONECT C12 4 C11 O7 H121 H122 CONECT O7 2 C12 C13 CONECT C13 4 O7 C14 H131 H132 CONECT C14 4 C13 O8 H141 H142 CONECT O8 2 C14 C15 CONECT C15 4 O8 H151 H152 H153 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET PGF 33 HETNAM PGF 2,5,8,11-TETRAOXATRIDECANE FORMUL PGF C9 H20 O4 RESIDUE PGG 38 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 C1 P1 CONECT O2 2 P1 HO21 CONECT O3 1 P1 CONECT C8 4 P1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 HN21 CONECT O6 1 C11 CONECT C12 4 N2 C13 H121 H122 CONECT C13 3 C12 O7 O8 CONECT O7 2 C13 HO71 CONECT O8 1 C13 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT HO21 1 O2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN21 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO71 1 O7 END HET PGG 38 HETSYN PGG N-PYRIDOXYL-3-[2-AMINO-ETHOXY-METHYLENE]ALANINE-5-MONOP HETSYN 2 PGG HOSPHATE HETNAM PGG PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE FORMUL PGG C12 H15 N2 O8 P1 RESIDUE PGH 16 CONECT C1 3 C2 N2 O1 CONECT C2 4 C1 O1P H21 H22 CONECT N2 3 C1 O2 HN CONECT O2 2 N2 HO2 CONECT O1 1 C1 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT P 4 O1P O2P O3P O4P CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN 1 N2 CONECT HO2 1 O2 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET PGH 16 HETNAM PGH PHOSPHOGLYCOLOHYDROXAMIC ACID FORMUL PGH C2 H6 N1 O6 P1 RESIDUE PGI 43 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H6C1 H6C2 CONECT C5 4 C6 C4 N1 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT N1 3 C5 C8 C1 CONECT C8 3 N1 C7 H8 CONECT C7 3 C8 N2 C9 CONECT N2 3 C7 C1 HD CONECT C1 3 C2 N1 N2 CONECT C9 4 C7 C10 H9C1 H9C2 CONECT C10 4 C9 C14 H101 H102 CONECT C14 3 C10 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 H11 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H8 1 C8 CONECT HD 1 N2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H11 1 C11 END HET PGI 43 HETNAM PGI (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6 HETNAM 2 PGI ,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL PGI C16 H21 N2 O4 1+ RESIDUE PGJ 49 CONECT C1 3 N2 C5 C17 CONECT N2 3 C1 O3 C6 CONECT O3 2 N2 C4 CONECT C4 3 O3 C5 O47 CONECT C5 3 C1 C4 C35 CONECT C6 4 N2 O7 H61 H62 CONECT O7 2 C6 C10 CONECT C10 4 O7 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C17 3 C1 C18 N22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 O23 CONECT N22 2 C17 C21 CONECT O23 2 C21 C24 CONECT C24 3 O23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 O34 CONECT O34 2 C29 H34 CONECT C35 3 C5 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 F45 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT F45 1 C38 CONECT O47 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 O34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 END HET PGJ 49 HETNAM PGJ 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHEN HETNAM 2 PGJ OXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE FORMUL PGJ C22 H18 F1 N3 O5 RESIDUE PGK 130 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 BR2 C39 H40 CONECT BR2 1 C40 CONECT C39 4 C40 BR1 C38 H39 CONECT BR1 1 C39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PGK 130 HETSYN PGK DIBROMINATED PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-STEARO HETSYN 2 PGK YL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) HETSYN 3 PGK ] (SODIUM SALT) HETNAM PGK (1R)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 PGK ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-D HETNAM 3 PGK IBROMOOCTADECANOATE FORMUL PGK C40 H77 Br2 O10 P1 RESIDUE PGL 11 CONECT N 3 C HN1 HN2 CONECT C 4 N P H1 H2 CONECT P 4 C O1 O2 HP CONECT O1 1 P CONECT O2 2 P HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C CONECT H2 1 C CONECT HP 1 P CONECT HO2 1 O2 END HET PGL 11 HETNAM PGL AMINOMETHYLENEPHOSPHINIC ACID FORMUL PGL C1 H6 N1 O2 P1 RESIDUE PGM 76 CONECT C1 4 O1 C2 HC11 HC12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O4 HC31 HC32 CONECT O4 2 C3 P5 CONECT P5 4 O4 O5A O5B O6 CONECT O5A 1 P5 CONECT O5B 1 P5 CONECT O6 2 P5 C7 CONECT C7 4 O6 C8 HC71 HC72 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 OQ2 HC91 HC92 CONECT OQ1 1 CA CONECT OQ2 2 C9 CA CONECT CA 3 OQ1 OQ2 CB CONECT CB 4 CA CC HCB1 HCB2 CONECT CC 4 CB CD HCC1 HCC2 CONECT CD 4 CC CE HCD1 HCD2 CONECT CE 4 CD CF HCE1 HCE2 CONECT CF 4 CE CG HCF1 HCF2 CONECT CG 4 CF CH HCG1 HCG2 CONECT CH 4 CG CI HCH1 HCH2 CONECT CI 4 CH CJ HCI1 HCI2 CONECT CJ 4 CI CK HCJ1 HCJ2 CONECT CK 4 CJ CL HCK1 HCK2 CONECT CL 4 CK CM HCL1 HCL2 CONECT CM 4 CL CN HCM1 HCM2 CONECT CN 4 CM CO HCN1 HCN2 CONECT CO 4 CN CP HCO1 HCO2 CONECT CP 4 CO HCP1 HCP2 HCP3 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCF1 1 CF CONECT HCF2 1 CF CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCH1 1 CH CONECT HCH2 1 CH CONECT HCI1 1 CI CONECT HCI2 1 CI CONECT HCJ1 1 CJ CONECT HCJ2 1 CJ CONECT HCK1 1 CK CONECT HCK2 1 CK CONECT HCL1 1 CL CONECT HCL2 1 CL CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCO1 1 CO CONECT HCO2 1 CO CONECT HCP1 1 CP CONECT HCP2 1 CP CONECT HCP3 1 CP END HET PGM 76 HETSYN PGM LYSOPHOSPHATIDYLGLYCEROL HETNAM PGM 1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYC HETNAM 2 PGM EROL)] FORMUL PGM C22 H44 O9 P1 1- RESIDUE PGN 42 CONECT P1 4 O4P O5P O6P O3' CONECT O4P 1 P1 CONECT O5P 2 P1 HOP5 CONECT O6P 2 P1 HOP6 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P1 C3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PGN 42 HETNAM PGN 2'-DEOXYGUANOSINE-3',5'-DIPHOSPHATE FORMUL PGN C10 H15 N5 O10 P2 RESIDUE PGO 13 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PGO 13 HETNAM PGO 1,2-PROPANEDIOL FORMUL PGO C3 H8 O2 RESIDUE PGP 43 CONECT P1 4 O4P O5P O6P O3' CONECT O4P 1 P1 CONECT O5P 2 P1 HOP5 CONECT O6P 2 P1 HOP6 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P1 C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PGP 43 HETNAM PGP GUANOSINE-3',5'-DIPHOSPHATE FORMUL PGP C10 H15 N5 O11 P2 RESIDUE PGQ 13 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PGQ 13 HETNAM PGQ S-1,2-PROPANEDIOL FORMUL PGQ C3 H8 O2 RESIDUE PGR 13 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PGR 13 HETNAM PGR R-1,2-PROPANEDIOL FORMUL PGR C3 H8 O2 RESIDUE PGS 42 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA HOA3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 S6 N1 CONECT S6 2 C6 P CONECT P 4 S6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN1 1 N1 CONECT H2 1 C2 END HET PGS 42 HETNAM PGS 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE FORMUL PGS C10 H15 N4 O10 P2 S1 1+ RESIDUE PGT 130 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PGT 130 HETSYN PGT PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-OLEOYL-SN-GLYCERO-3 HETSYN 2 PGT -[PHOSPHO-RAC-(1-GLYCEROL)](SODIUM SALT) HETNAM PGT (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 PGT ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE FORMUL PGT C40 H79 O10 P1 RESIDUE PGU 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT N 3 C4A CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HOE1 CONECT OE2 1 CD CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE1 1 OE1 CONECT HO 1 O END HET PGU 44 HETNAM PGU N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin- HETNAM 2 PGU 4-yl}methyl)-L-glutamic acid FORMUL PGU C13 H19 N2 O9 P1 RESIDUE PGV 128 CONECT P 4 O11 O12 O13 O14 CONECT C01 4 C02 O03 H011 H012 CONECT C02 4 C01 C03 O01 H02 CONECT C03 4 C02 O11 H031 H032 CONECT C04 4 C05 O12 H041 H042 CONECT C05 4 C04 C06 O05 H05 CONECT C06 4 C05 O06 H061 H062 CONECT O01 2 C02 C1 CONECT O02 1 C1 CONECT O03 2 C01 C19 CONECT O04 1 C19 CONECT O05 2 C05 H1 CONECT O06 2 C06 H06 CONECT O11 2 P C03 CONECT O12 2 P C04 CONECT O13 1 P CONECT O14 2 P H14 CONECT C1 3 O01 O02 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 O03 O04 C20 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H05 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H1 1 O05 CONECT H06 1 O06 CONECT H14 1 O14 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET PGV 128 HETSYN PGV PHOSPHATIDYLGLYCEROL, 2-VACCENOYL-1-PALMITOYL-SN-GLYCER HETSYN 2 PGV OL-3-PHOSPHOGLYCEROL HETNAM PGV (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 PGV ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-1 HETNAM 3 PGV 1-ENOATE FORMUL PGV C40 H77 O10 P1 RESIDUE PGW 128 CONECT CAD 4 OAE C05 HAD HADA CONECT OAE 2 CAD HOAE CONECT OAF 2 C05 HOAF CONECT P 4 O11 O12 O13 O14 CONECT C01 4 C02 O03 H01 H01A CONECT C1 3 O01 C2 O02 CONECT O01 2 C1 C02 CONECT C02 4 C01 O01 C03 H02 CONECT C2 4 C1 C3 H2 H2A CONECT O02 1 C1 CONECT C03 4 C02 O11 H03 H03A CONECT C3 4 C2 C4 H3 H3A CONECT O03 2 C01 C19 CONECT C04 4 C05 O12 H04 H04A CONECT C4 4 C3 C5 H4 H4A CONECT O04 1 C19 CONECT C05 4 CAD OAF C04 H05 CONECT C5 4 C4 C6 H5 H5A CONECT C06 4 C07 C10 H06 H06A CONECT C6 4 C5 C7 H6 H6A CONECT C07 4 C06 C08 H07 H07A CONECT C7 4 C6 C8 H7 H7A CONECT C08 4 C07 C09 H08 H08A CONECT C8 4 C7 C9 H8 H8A CONECT C09 4 C08 C11 H09 H09A CONECT C9 3 C8 C10 H9 CONECT C10 3 C06 C9 H10 CONECT C11 4 C09 C12 H11 H11A CONECT O11 2 P C03 CONECT C12 4 C11 C13 H12 H12A CONECT O12 2 P C04 CONECT C13 4 C12 C14 H13 H13A CONECT O13 2 P HO13 CONECT C14 4 C13 H14 H14A H14B CONECT O14 1 P CONECT C15 4 C16 C27 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C28 H18 H18A CONECT C19 3 O03 O04 C20 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C15 C26 H27 H27A CONECT C28 4 C18 C30 H28 H28A CONECT C29 4 C30 H29 H29A H29B CONECT C30 4 C28 C29 H30 H30A CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H05 1 C05 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H9 1 C9 CONECT H10 1 C10 END HET PGW 128 HETSYN PGW 1-Palmitoyl-2-Oleoyl-sn-Glycero-3-[Phospho-(1-glycerol) HETSYN 2 PGW ]; PHOSPHATIDYLGLYCEROL HETNAM PGW (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)ph HETNAM 2 PGW osphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-oct HETNAM 3 PGW adec-9-enoate FORMUL PGW C40 H77 O10 P1 RESIDUE PGX 58 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C12 H81 CONECT C9 4 C8 C10 O3 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 O4 H111 CONECT C12 4 C8 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 4 C14 C16 O5 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C9 O4 CONECT O4 2 C11 O3 CONECT O5 2 C15 O6 CONECT O6 2 O5 HO61 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO2 1 O2 CONECT HO61 1 O6 END HET PGX 58 HETSYN PGX PROSTAGLANDIN G2 HETNAM PGX 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1 HETNAM 2 PGX ]HEPT-5-YL]-HEPT-5-ENOIC ACID FORMUL PGX C20 H32 O6 RESIDUE PGY 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 3 CA CG1 CG2 CONECT CG1 3 CB CD1 HG1 CONECT CG2 3 CB CD2 HG2 CONECT CD1 3 CG1 CE HD1 CONECT CD2 3 CG2 CE HD2 CONECT CE 3 CD1 CD2 HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE 1 CE CONECT HXT 1 OXT END HET PGY 20 HETNAM PGY PHENYLGLYCINE FORMUL PGY C8 H9 N1 O2 RESIDUE PH1 133 CONECT O1 2 C1 C51 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43A CONECT C5 4 C3 C6 H51 H52A CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT O31 2 C31 C52 CONECT C31 4 O31 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT C51 4 O1 C52 H511 H512 CONECT C52 4 O31 C51 C53 H52 CONECT C53 4 C52 H531 H532 H533 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43A 1 C4 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET PH1 133 HETSYN PH1 PHYTANYL MOIETY HETNAM PH1 1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADECAN-16-OXY]-PROPANE FORMUL PH1 C43 H88 O2 RESIDUE PH2 23 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C11 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C10 HN4 CONECT N5 2 C6 C10 CONECT C6 3 N5 N6 N7 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 N5 C9 CONECT C11 4 C2 O4 H111 H112 CONECT O4 2 C11 HO4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO4 1 O4 END HET PH2 23 HETNAM PH2 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE FORMUL PH2 C7 H9 N5 O2 RESIDUE PH3 20 CONECT CL 1 C4 CONECT C1 3 C2 C6 NE CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 CL C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT NE 3 C1 CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH HN1 CONECT NH2 2 CZ HN2 CONECT OH 2 NH1 HO CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN2 1 NH2 CONECT HO 1 OH END HET PH3 20 HETNAM PH3 N-(CHLOROPHENYL)-N'-HYDROXYGUANIDINE FORMUL PH3 C7 H8 Cl1 N3 O1 RESIDUE PH5 56 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 CB CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HB CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HC CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HD CONECT C9 4 C8 O9 H9C1 H9C2 CONECT O9 2 C9 H9 CONECT CB 4 O2 CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H1B 1 O1B CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HC 1 O7 CONECT H8 1 C8 CONECT HD 1 O8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9 1 O9 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PH5 56 HETNAM PH5 2-PHENYL-PROP5AC FORMUL PH5 C19 H27 N1 O9 RESIDUE PH7 44 CONECT C1 3 C2 CB2 H1 CONECT C2 3 C1 N CD2 CONECT N 3 C2 C HN CONECT C 3 N O CC1 CONECT O 1 C CONECT CB2 3 C1 CB3 CB1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB6 3 CB5 CB4 OAB CONECT CB1 3 CB2 CB5 HB1 CONECT CB5 3 CB6 CB1 HB5 CONECT CA1 3 CA2 CA6 OAB CONECT CA2 3 CA1 CA3 BRA2 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CD2 3 C2 OC1 OC2 CONECT OC1 2 CD2 HC1 CONECT OC2 1 CD2 CONECT CC1 3 C CC2 CC6 CONECT CC2 3 CC1 CC3 HC2 CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC3 CC5 HC4 CONECT CC5 3 CC4 CC6 HC5 CONECT CC6 3 CC1 CC5 HC6 CONECT CB4 3 CB3 CB6 HB4 CONECT OAB 2 CB6 CA1 CONECT BRA2 1 CA2 CONECT H1 1 C1 CONECT HN 1 N CONECT HB3 1 CB3 CONECT HB1 1 CB1 CONECT HB5 1 CB5 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HC1 1 OC1 CONECT HC2 1 CC2 CONECT HC3 1 CC3 CONECT HC4 1 CC4 CONECT HC5 1 CC5 CONECT HC6 1 CC6 CONECT HB4 1 CB4 END HET PH7 44 HETNAM PH7 (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PR HETNAM 2 PH7 OPENOIC ACID FORMUL PH7 C22 H16 Br1 N1 O4 RESIDUE PH9 60 CONECT CB2 3 CB3 CB1 C1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB6 HB4 CONECT CB6 3 CB4 CB5 OAB CONECT CB5 3 CB6 CB1 HB5 CONECT CB1 3 CB2 CB5 HB1 CONECT C2 4 C1 N CO2 H2 CONECT C1 4 CB2 C2 H11 H12 CONECT N 3 C2 C HN CONECT C 3 N O CC1 CONECT CO2 3 C2 OC1 OC2 CONECT O 1 C CONECT OC1 2 CO2 HC1 CONECT OC2 1 CO2 CONECT OAB 2 CB6 CA1 CONECT CA1 3 OAB CA2 CA6 CONECT CA2 3 CA1 CA3 BRA2 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT BRA2 1 CA2 CONECT CC4 4 CC3 CC5 HC41 HC42 CONECT CC3 4 CC4 CC6 CC9 HC3 CONECT CC5 4 CC4 CC2 C10 HC5 CONECT CC2 4 CC5 CC1 HC21 HC22 CONECT CC6 4 CC3 CC1 HC61 HC62 CONECT CC1 4 C CC2 CC6 CC7 CONECT C10 4 CC5 CC8 H101 H102 CONECT CC8 4 C10 CC9 CC7 HC8 CONECT CC9 4 CC3 CC8 HC91 HC92 CONECT CC7 4 CC1 CC8 HC71 HC72 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB1 1 CB1 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN 1 N CONECT HC1 1 OC1 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HC41 1 CC4 CONECT HC42 1 CC4 CONECT HC3 1 CC3 CONECT HC5 1 CC5 CONECT HC21 1 CC2 CONECT HC22 1 CC2 CONECT HC61 1 CC6 CONECT HC62 1 CC6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC8 1 CC8 CONECT HC91 1 CC9 CONECT HC92 1 CC9 CONECT HC71 1 CC7 CONECT HC72 1 CC7 END HET PH9 60 HETNAM PH9 (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOX HETNAM 2 PH9 Y)PHENYL]PROP-2-ENOIC ACID FORMUL PH9 C26 H28 Br1 N1 O4 RESIDUE PHA 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PHA 22 HETNAM PHA PHENYLALANINAL FORMUL PHA C9 H11 N1 O1 RESIDUE PHB 16 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 END HET PHB 16 HETNAM PHB P-HYDROXYBENZOIC ACID FORMUL PHB C7 H6 O3 RESIDUE PHC 25 CONECT N 3 C CA CB CONECT C 3 N O H CONECT O 1 C CONECT CA 4 N HA1 HA2 HA3 CONECT CB 4 N CG2 CG HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PHC 25 HETNAM PHC N-METHYL-N-(METHYLBENZYL)FORMAMIDE FORMUL PHC C10 H13 N1 O1 RESIDUE PHD 21 CONECT N 3 CA H2 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG P CONECT OD2 1 CG CONECT P 4 OD1 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P H2O CONECT OP3 2 P H3O CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H2O 1 OP2 CONECT H3O 1 OP3 CONECT HXT 1 OXT END HET PHD 21 HETNAM PHD ASPARTYL PHOSPHATE FORMUL PHD C4 H8 N1 O7 P1 RESIDUE PHE 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET PHE 23 HETNAM PHE PHENYLALANINE FORMUL PHE C9 H11 N1 O2 RESIDUE PHF 40 CONECT O01 3 HFA HFD HFE CONECT O02 4 HFA HFB HFC HFD CONECT OAE 2 HFA HFE CONECT OA1 2 HFA HA11 CONECT OAB 2 HFA HFB CONECT OBC 2 HFB HFC CONECT OBD 2 HFB HFD CONECT OB1 2 HFB HB11 CONECT OB2 2 HFB HB21 CONECT OB3 2 HFB HB31 CONECT OCD 2 HFC HFD CONECT OC1 2 HFC HC11 CONECT OC2 2 HFC HC21 CONECT OC3 2 HFC HC31 CONECT ODE 2 HFD HFE CONECT OD1 2 HFD HD11 CONECT OE1 2 HFE HE11 CONECT OE2 2 HFE HE21 CONECT OE3 2 HFE HE31 CONECT P 4 O1 O2 O3 O4 CONECT O1 2 HFE P CONECT O2 2 HFD P CONECT O3 2 HFA P CONECT O4 1 P CONECT HA11 1 OA1 CONECT HB11 1 OB1 CONECT HB21 1 OB2 CONECT HB31 1 OB3 CONECT HC11 1 OC1 CONECT HC21 1 OC2 CONECT HC31 1 OC3 CONECT HD11 1 OD1 CONECT HE11 1 OE1 CONECT HE21 1 OE2 CONECT HE31 1 OE3 END HET PHF 40 HETNAM PHF HF-OXO-PHOSPHATE CLUSTER PHF FORMUL PHF H11 Hf5 O23 P1 RESIDUE PHG 12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 HG CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HG 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET PHG 12 HETNAM PHG PHENYLMERCURY FORMUL PHG C6 H5 Hg1 RESIDUE PHH 16 CONECT C1 3 C2 C9 CL10 CONECT C2 3 C1 C3 C6 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 3 O4 C6 O11 CONECT C6 3 C2 C5 C7 CONECT C7 3 C6 CL7 C8 CONECT CL7 1 C7 CONECT C8 3 C7 CL8 C9 CONECT CL8 1 C8 CONECT C9 3 C1 C8 CL9 CONECT CL9 1 C9 CONECT CL10 1 C1 CONECT O11 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 END HET PHH 16 HETSYN PHH 4,5,6,7-TETRACHLORO-3H-ISOBENZOFURAN-1-ONE HETNAM PHH 4,5,6,7-TETRACHLORO-PHTHALIDE FORMUL PHH C8 H2 Cl4 O2 RESIDUE PHI 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 I CONECT I 1 CZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET PHI 23 HETNAM PHI IODO-PHENYLALANINE FORMUL PHI C9 H10 I1 N1 O2 RESIDUE PHJ 19 CONECT N 3 C C1 H CONECT C 3 N O OXT CONECT O 2 C N2 CONECT OXT 1 C CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N2 3 O H21 H22 CONECT H 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H21 1 N2 CONECT H22 1 N2 END HET PHJ 19 HETSYN PHJ N-[(AMINOOXY)CARBONYL]ANILINE HETNAM PHJ N-[(AMINOOXY)CARBONYL]-N-PHENYLAMINE FORMUL PHJ C7 H8 N2 O2 RESIDUE PHK 27 CONECT CB 4 CG CA H6 H7 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H1 CONECT CD2 3 CG CE2 H5 CONECT CE1 3 CD1 CZ H2 CONECT CE2 3 CD2 CZ H4 CONECT CZ 3 CE1 CE2 H3 CONECT O 2 C H9 CONECT C1 4 CL C H11 H12 CONECT CL 1 C1 CONECT C 4 O C1 CA H CONECT N 3 CA H13 H14 CONECT CA 4 CB C N H8 CONECT H6 1 CB CONECT H7 1 CB CONECT H1 1 CD1 CONECT H5 1 CD2 CONECT H2 1 CE1 CONECT H4 1 CE2 CONECT H3 1 CZ CONECT H9 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H 1 C CONECT H13 1 N CONECT H14 1 N CONECT H8 1 CA END HET PHK 27 HETNAM PHK (2R,3S)-3-AMINO-1-CHLORO-4-PHENYL-BUTAN-2-OL FORMUL PHK C10 H14 Cl1 N1 O1 RESIDUE PHL 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PHL 24 HETNAM PHL L-PHENYLALANINOL FORMUL PHL C9 H13 N1 O1 RESIDUE PHM 25 CONECT CM 4 C HM1 HM2 HM3 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CM CA O CONECT O 1 C CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PHM 25 HETNAM PHM PHENYLALANYLMETHANE FORMUL PHM C10 H13 N1 O1 RESIDUE PHN 22 CONECT N1 2 C2 C1A CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 C7 C10 CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C10 CONECT C10 3 C6A N10 C1A CONECT C1A 3 N1 C4A C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET PHN 22 HETNAM PHN 1,10-PHENANTHROLINE FORMUL PHN C12 H8 N2 RESIDUE PHO 138 CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 2 C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 C1B C4B HNB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 2 C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 C1D C4D HND CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HNB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HND 1 ND CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET PHO 138 HETNAM PHO PHEOPHYTIN A FORMUL PHO C55 H74 N4 O5 RESIDUE PHP 106 CONECT C1 3 O1 OA1 N2 CONECT O1 1 C1 CONECT OA1 2 C1 CB1 CONECT CB1 4 OA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CDB CDL CONECT CDB 3 CG1 CEB HD11 CONECT CDL 3 CG1 CEL HD12 CONECT CEB 3 CDB CZ1 HE11 CONECT CEL 3 CDL CZ1 HE12 CONECT CZ1 3 CEB CEL HZ1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CGL CGM HB2 CONECT CGL 4 CB2 HG21 HG22 HG23 CONECT CGM 4 CB2 HG24 HG25 HG26 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 P3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 3 CB3 CDD CDN CONECT CDD 3 CG3 CED HD31 CONECT CDN 3 CG3 CEN HD32 CONECT CED 3 CDD CZ3 HE31 CONECT CEN 3 CDN CZ3 HE32 CONECT CZ3 3 CED CEN HZ3 CONECT P3 4 CA3 O3 O3' CA4 CONECT O3 1 P3 CONECT O3' 2 P3 HO3' CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 P3 N4 CB4 HA4 CONECT CB4 4 CA4 CG4 HB41 HB42 CONECT CG4 3 CB4 CDE CDO CONECT CDE 3 CG4 CEE HD41 CONECT CDO 3 CG4 CEO HD42 CONECT CEE 3 CDE CZ4 HE41 CONECT CEO 3 CDO CZ4 HE42 CONECT CZ4 3 CEE CEO HZ4 CONECT N5 3 CA5 C6 HN5 CONECT CA5 4 N5 CB5 C5 HA5 CONECT CB5 4 CA5 CGF CGG HB5 CONECT CGF 4 CB5 HG51 HG52 HG53 CONECT CGG 4 CB5 HG54 HG55 HG56 CONECT C5 3 N4 CA5 O5 CONECT O5 1 C5 CONECT CB6 4 CG6 OA6 HB61 HB62 CONECT CG6 3 CB6 CDG CDQ CONECT CDG 3 CG6 CEG HD61 CONECT CEG 3 CDG CZ6 HE61 CONECT CEQ 3 CDQ CZ6 HE62 CONECT CDQ 3 CG6 CEQ HD62 CONECT CZ6 3 CEG CEQ HZ6 CONECT OA6 2 CB6 C6 CONECT C6 3 N5 OA6 O6 CONECT O6 1 C6 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD11 1 CDB CONECT HD12 1 CDL CONECT HE11 1 CEB CONECT HE12 1 CEL CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HG21 1 CGL CONECT HG22 1 CGL CONECT HG23 1 CGL CONECT HG24 1 CGM CONECT HG25 1 CGM CONECT HG26 1 CGM CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HD31 1 CDD CONECT HD32 1 CDN CONECT HE31 1 CED CONECT HE32 1 CEN CONECT HZ3 1 CZ3 CONECT HO3' 1 O3' CONECT HN4 1 N4 CONECT HA4 1 CA4 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HD41 1 CDE CONECT HD42 1 CDO CONECT HE41 1 CEE CONECT HE42 1 CEO CONECT HZ4 1 CZ4 CONECT HN5 1 N5 CONECT HA5 1 CA5 CONECT HB5 1 CB5 CONECT HG51 1 CGF CONECT HG52 1 CGF CONECT HG53 1 CGF CONECT HG54 1 CGG CONECT HG55 1 CGG CONECT HG56 1 CGG CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HD61 1 CDG CONECT HE61 1 CEG CONECT HE62 1 CEQ CONECT HD62 1 CDQ CONECT HZ6 1 CZ6 END HET PHP 106 HETNAM PHP (2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMINO)-ETHYL-PHOSPHINI HETNAM 2 PHP C ACID FORMUL PHP C42 H51 N4 O8 P1 RESIDUE PHQ 18 CONECT C1 3 O1 O2 H11 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 END HET PHQ 18 HETNAM PHQ FORMIC ACID BENZYL ESTER FORMUL PHQ C8 H8 O2 RESIDUE PHR 59 CONECT O2P 2 P H2P CONECT P 4 O2P O3P O1P O27 CONECT O3P 1 P CONECT O1P 2 P H1P CONECT O27 2 P C20 CONECT C20 4 O27 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C9 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O2 N3 CONECT O2 1 C4 CONECT N3 3 C4 C2 H3 CONECT C6 3 N5 O4 N7 CONECT O4 1 C6 CONECT N7 3 C6 C8 C10 CONECT C8 3 C9 N7 N1 CONECT N1 3 C8 C2 H1 CONECT C2 3 N3 N1 O1 CONECT O1 1 C2 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H2P 1 O2P CONECT H1P 1 O1P CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET PHR 59 HETNAM PHR 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL ) HETNAM 2 PHR HEXANE 1-PHOSPHATE FORMUL PHR C16 H27 N4 O11 P1 RESIDUE PHS 7 CONECT P 4 O1P O2P O3P HP1 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HP1 1 P END HET PHS 7 HETNAM PHS PHOSPHONIC ACID FORMUL PHS H3 O3 P1 RESIDUE PHT 18 CONECT O8 1 C7 CONECT O9 2 C7 H9 CONECT C10 3 O11 O12 C2 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT C7 3 O8 O9 C3 CONECT C1 3 C2 C6 H1 CONECT C2 3 C10 C1 C3 CONECT C3 3 C7 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H9 1 O9 CONECT H12 1 O12 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET PHT 18 HETNAM PHT PHTHALIC ACID FORMUL PHT C8 H6 O4 RESIDUE PHW 99 CONECT O1A 2 P HOA1 CONECT O1D 2 P C61 CONECT C1 4 O2 HC11 HC12 HC13 CONECT C2 3 C3 O2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 P N6 HC5 CONECT C7 3 C8 N6 O7 CONECT C8 4 C7 C8A N9 H8C CONECT C10 3 C11 N9 O10 CONECT C11 4 C10 C12 N13 H11 CONECT C12 4 C11 C21 C31 H12 CONECT C14 3 N13 O14 O15 CONECT C16 4 O15 C41 H161 H162 CONECT O2 2 C1 C2 CONECT O1C 2 P HOC1 CONECT C61 4 O1D H611 H612 H613 CONECT O1B 2 P C51 CONECT C51 3 O1B C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C51 C55 H56 CONECT N6 3 C5 C7 HN6 CONECT O7 1 C7 CONECT C8A 4 C8 C8B H8A1 H8A2 CONECT C8B 4 C8A C8C H8B1 H8B2 CONECT C8C 4 C8B N9 H8C1 H8C2 CONECT N9 3 C8 C10 C8C CONECT O10 1 C10 CONECT C21 3 C12 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C31 3 C12 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT N13 3 C11 C14 HN31 CONECT O14 1 C14 CONECT O15 2 C14 C16 CONECT C41 3 C16 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT HOA1 1 O1A CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT H8C 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HOC1 1 O1C CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT HN6 1 N6 CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HN31 1 N13 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 END HET PHW 99 HETSYN PHW PHENYLMETHYL (1R)-2-[(2R)-2-({[(1S,3E)-1-[DIHYDROXY(MET HETSYN 2 PHW HYLOXY)(PHENYLOXY)- LAMBDA5-PHOSPHANYL]-4-(METHYLOXY)BU HETSYN 3 PHW T-3-ENYL]AMINO}CARBONYL)PYRROLIDIN-1-YL]- 1-(DIPHENYLME HETSYN 4 PHW THYL)-2-OXOETHYLCARBAMATE HETNAM PHW BETA-PHENYL-N-{[(PHENYLMETHYL)OXY]CARBONYL}-D-PHENYLALA HETNAM 2 PHW NYL-N- [(1S,3E)-1-[DIHYDROXY(METHYLOXY)(PHENYLOXY)-LAMB HETNAM 3 PHW DA5-PHOSPHANYL]-4- (METHYLOXY)BUT-3-ENYL]-D-PROLINAMIDE FORMUL PHW C40 H46 N3 O9 P1 RESIDUE PHX 32 CONECT CAC 3 CAB CAN HAC CONECT CAB 3 CAC CAM HAB CONECT CAM 3 CAB CAQ HAM CONECT CAQ 3 CAM CAR HAQ CONECT CAR 3 CAQ CAN HAR CONECT CAN 3 CAC CAR CAO CONECT CAO 3 CAN NAD OAS CONECT NAD 2 CAO CAE CONECT OAS 2 CAO CAT CONECT CAT 3 OAS OAU CAE CONECT OAU 1 CAT CONECT CAE 3 NAD CAT CAF CONECT CAF 3 CAE NAG HC1 CONECT NAG 3 CAF CAH HAG CONECT CAH 4 NAG CAI HAH1 HAH2 CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ OAL OAP CONECT OAL 1 CAK CONECT OAP 2 CAK HAP CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAG 1 NAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAP 1 OAP CONECT HC1 1 CAF END HET PHX 32 HETNAM PHX 4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL HETNAM 2 PHX ]AMINO}BUTANOIC ACID FORMUL PHX C14 H12 N2 O4 RESIDUE PHY 31 CONECT C1 4 C2 N1 P1 H1 CONECT C2 4 C1 H21 H22 H23 CONECT C1' 4 C2' P1 H1'1 H1'2 CONECT C2' 4 C1' C3' C H2' CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT C 3 C2' O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT N1 3 C1 HN11 HN12 CONECT P1 4 C1 C1' O1P O2P CONECT O1P 1 P1 CONECT O2P 2 P1 P2 CONECT P2 4 O2P O3P O4P O5P CONECT O3P 1 P2 CONECT O4P 2 P2 HO4P CONECT O5P 2 P2 HO5P CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO2 1 O2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO4P 1 O4P CONECT HO5P 1 O5P END HET PHY 31 HETNAM PHY 1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC HETNAM 2 PHY ACID FORMUL PHY C6 H15 N1 O7 P2 RESIDUE PHZ 16 CONECT N1 3 N2 HN11 HN12 CONECT N2 3 N1 CG HN2 CONECT CG 3 N2 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET PHZ 16 HETNAM PHZ 1-PHENYLHYDRAZINE FORMUL PHZ C6 H8 N2 RESIDUE PI 6 CONECT P 4 O1 O2 O3 O4 CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P CONECT O4 2 P HO4 CONECT HO4 1 O4 END HET PI 6 HETNAM PI HYDROGENPHOSPHATE ION FORMUL PI H1 O4 P1 2- RESIDUE PI1 102 CONECT C1 4 C4 C23 H11 H12 CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 H41 H42A CONECT N5 3 C2 C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N13 CONECT O8 1 C7 CONECT C9 4 C6 C10 H91 H92 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 H121 H122 CONECT N13 3 C7 C14 H13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C21 H18 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 C1 O22 H231 H232 CONECT C24 4 C14 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C28 C33 CONECT C28 4 N27 C29 C31 H28 CONECT C29 3 C28 O30 N34 CONECT O30 1 C29 CONECT C31 4 C28 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N27 C32 H331 H332 CONECT N34 3 C29 C35 H34 CONECT C35 4 N34 C36 C38 H35 CONECT C36 3 C35 O37 N42 CONECT O37 1 C36 CONECT C38 4 C35 C39 C40 H38 CONECT C39 4 C38 C41 H391 H392 CONECT C40 4 C38 H401 H402 H403 CONECT C41 4 C39 H411 H412 H413 CONECT N42 3 C36 C43 H42 CONECT C43 4 N42 C44 C46 H43 CONECT C44 3 C43 O45 N49 CONECT O45 1 C44 CONECT C46 4 C43 C47 C48 H46 CONECT C47 4 C46 H471 H472 H473 CONECT C48 4 C46 H481 H482 H483 CONECT N49 3 C44 H491 H492 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 N34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H42 1 N42 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 N49 CONECT H492 1 N49 END HET PI1 102 HETSYN PI1 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 1 HETNAM PI1 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICY HETNAM 2 PI1 CLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-2-HY HETNAM 3 PI1 DROXY-ETHYL] -PYRROLIDINE-2-CARBOXYLIC ACID [1-(1-CARBA HETNAM 4 PI1 MOYL-2-METHYL-PROPYLCARBAMOYL) -2-METHYL-BUTYL]-AMIDE FORMUL PI1 C34 H53 N7 O8 RESIDUE PI2 68 CONECT C1 4 C4 C23 H11 H12 CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 H41 H42 CONECT N5 3 C2 C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N13 CONECT O8 1 C7 CONECT C9 4 C6 C10 H91 H92 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 H121 H122 CONECT N13 3 C7 C14 H13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C21 H18 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 C1 O22 H231 H232 CONECT C24 4 C14 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C28 H27 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET PI2 68 HETSYN PI2 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 2 HETNAM PI2 2-{11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL] -6,9-DI HETNAM 2 PI2 OXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16),13 HETNAM 3 PI2 (17),14-TRIEN-8-YL}-ACETAMIDE FORMUL PI2 C23 H36 N4 O5 RESIDUE PI3 70 CONECT C1 4 C4 C22 H11 H12A CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 H41 H42 CONECT N5 3 C2 C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N12 CONECT O8 1 C7 CONECT C9 4 C6 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT N12 3 C7 C13 H12 CONECT C13 4 N12 C14 C23 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C20 H17 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C17 C19 O21 CONECT O21 2 C20 C22 CONECT C22 4 C1 O21 H221 H222 CONECT C23 4 C13 O24 C25 H23 CONECT O24 2 C23 H24 CONECT C25 4 C23 N26 H251 H252 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET PI3 70 HETSYN PI3 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 3 HETNAM PI3 11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL]-8-ISOPROPY HETNAM 2 PI3 L-2-OXA-7,10- DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(1 HETNAM 3 PI3 7),14-TRIENE-6,9-DIONE FORMUL PI3 C24 H39 N3 O4 RESIDUE PI4 82 CONECT C1 4 C4 C23 H11 H12 CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 H41 H42 CONECT N5 3 C2 C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N13 CONECT O8 1 C7 CONECT C9 4 C6 C10 H91 H92 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 H121 H122 CONECT N13 3 C7 C14 H13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C21 H18 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 C1 O22 H231 H232 CONECT C24 4 C14 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C28 C32 CONECT C28 4 N27 C29 C33 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N27 C31 H321 H322 CONECT C33 3 C28 O34 N39 CONECT O34 1 C33 CONECT C35 4 C36 C37 C38 N39 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 4 C35 H381 H382 H383 CONECT N39 3 C33 C35 H39 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H39 1 N39 END HET PI4 82 HETSYN PI4 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 4 HETNAM PI4 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICY HETNAM 2 PI4 CLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-11-YL)-2-HY HETNAM 3 PI4 DROXY-ETHYL]-PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMI HETNAM 4 PI4 DE FORMUL PI4 C28 H43 N5 O6 RESIDUE PI5 102 CONECT C1 4 C2 C5 H11 H12 CONECT C2 4 C1 N6 H21 H22A CONECT C3 3 O4 C5 N6 CONECT O4 1 C3 CONECT C5 4 C1 C3 H51 H52 CONECT N6 3 C2 C3 C7 CONECT C7 4 N6 C8 C11 H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 3 C7 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C22 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C21 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C19 C20 O25 CONECT C22 4 C14 C23 O24 H22 CONECT C23 4 C22 N26 H231 H232 CONECT O24 2 C22 H24 CONECT O25 2 C21 H25 CONECT N26 3 C23 C27 H26 CONECT C27 4 N26 C28 C37 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C34 H31 CONECT C32 3 C29 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C31 C33 O35 CONECT O35 2 C34 C36 CONECT C36 4 O35 C49 H361 H362 CONECT C37 3 C27 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 C40 H39 CONECT C40 4 N39 C41 C43 H40 CONECT C41 3 C40 O42 N47 CONECT O42 1 C41 CONECT C43 4 C40 C44 C45 H43 CONECT C44 4 C43 C46 H441 H442 CONECT C45 4 C43 H451 H452 H453 CONECT C46 4 C44 H461 H462 H463 CONECT N47 3 C41 C48 H47 CONECT C48 4 N47 C49 H481 H482 CONECT C49 4 C36 C48 H491 H492 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H39 1 N39 CONECT H40 1 C40 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H47 1 N47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 END HET PI5 102 HETSYN PI5 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5 HETNAM PI5 N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11 HETNAM 2 PI5 .2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-YLAMINO)-2-HYD HETNAM 3 PI5 ROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PY HETNAM 4 PI5 RROLIDIN-1-YL)-BUTYRAMIDE FORMUL PI5 C37 H53 N5 O7 RESIDUE PI6 91 CONECT O1 2 C6 C7 CONECT O2 1 C7 CONECT C3 4 C6 H31 H32 H33A CONECT C4 4 C6 H41A H42 H43 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 O1 C3 C4 C5 CONECT C7 3 O1 O2 N8 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C10 C17 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C13 CONECT C12 3 C11 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 H16 CONECT C17 4 C9 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 H191 H192 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 C31 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C28 H25 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C25 C27 O29 CONECT O29 2 C28 C30 CONECT C30 4 O29 C43 H301 H302 CONECT C31 3 C21 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C35 C37 H34 CONECT C35 3 C34 O36 N41 CONECT O36 1 C35 CONECT C37 4 C34 C38 C39 H37 CONECT C38 4 C37 C40 H381 H382 CONECT C39 4 C37 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT N41 3 C35 C42 H41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C30 C42 H431 H432 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33A 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H33 1 N33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 END HET PI6 91 HETSYN PI6 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 6 HETNAM PI6 [1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BIC HETNAM 2 PI6 YCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YLAMINO HETNAM 3 PI6 )-2-HYDROXY-PROPYL] -CARBAMIC ACID TERT-BUTYL ESTER FORMUL PI6 C33 H48 N4 O6 RESIDUE PI7 101 CONECT C1 4 C2 H11 H12A H13A CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 H5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N12 CONECT O8 1 C7 CONECT C9 4 C6 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT N12 3 C7 C13 H12 CONECT C13 4 N12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 O24 CONECT C21 4 C13 C22 O23 H21 CONECT C22 4 C21 N25 H221 H222 CONECT O23 2 C21 H23 CONECT O24 2 C20 H24 CONECT N25 3 C22 C26 H25 CONECT C26 4 N25 C27 C36 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C33 H30 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C30 C32 O34 CONECT O34 2 C33 C35 CONECT C35 4 O34 C48 H351 H352 CONECT C36 3 C26 O37 N38 CONECT O37 1 C36 CONECT N38 3 C36 C39 H38 CONECT C39 4 N38 C40 C42 H39 CONECT C40 3 C39 O41 N46 CONECT O41 1 C40 CONECT C42 4 C39 C43 C44 H42 CONECT C43 4 C42 C45 H431 H432 CONECT C44 4 C42 H441 H442 H443 CONECT C45 4 C43 H451 H452 H453 CONECT N46 3 C40 C47 H46 CONECT C47 4 N46 C48 H471 H472 CONECT C48 4 C35 C47 H481 H482 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 O23 CONECT H24 1 O24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H38 1 N38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H46 1 N46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET PI7 101 HETSYN PI7 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 7 HETNAM PI7 N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11 HETNAM 2 PI7 .2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YAMINO)-2-HYDR HETNAM 3 PI7 OXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-METHYL-2-PROPIONYLA HETNAM 4 PI7 MINO-BUTYRAMIDE FORMUL PI7 C36 H53 N5 O7 RESIDUE PI8 105 CONECT N1 3 C2 C10 HN11 CONECT C2 4 N1 C1 C3 H21 CONECT C1 4 C2 O1 C9 H11 CONECT O1 2 C1 HO11 CONECT C9 4 C1 C8 H91 H92 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C4 3 C3 C5 H41 CONECT C7 3 C8 C6 H71 CONECT C5 3 C4 C6 H51 CONECT C6 3 C7 C5 H61 CONECT C11 4 C12 C10 C19 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H181 CONECT C14 3 C13 C15 H141 CONECT C17 3 C18 C16 H171 CONECT C15 3 C14 C16 H151 CONECT C16 3 C17 C15 H161 CONECT C10 3 N1 C11 O2 CONECT O2 1 C10 CONECT C19 4 C11 C20 H191 H192 CONECT O3 2 C20 HO31 CONECT C20 4 C19 O3 C21 H201 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 HN21 CONECT C22 4 N2 C23 C30 H221 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C29 3 C24 C28 H291 CONECT C28 3 C29 C27 H281 CONECT C27 3 C26 C28 O6 CONECT O6 2 C27 C41 CONECT C30 3 C22 O4 N3 CONECT O4 1 C30 CONECT N3 3 C30 C31 HN31 CONECT C31 4 N3 C32 C36 H311 CONECT C32 4 C31 C33 C34 H321 CONECT C33 4 C32 H331 H332 H333 CONECT C34 4 C32 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT C36 3 C31 O5 N4 CONECT O5 1 C36 CONECT N4 3 C36 C37 H41N CONECT C37 4 N4 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 O6 C40 H411 H412 CONECT HN11 1 N1 CONECT H21 1 C2 CONECT H11 1 C1 CONECT HO11 1 O1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H41 1 C4 CONECT H71 1 C7 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H141 1 C14 CONECT H171 1 C17 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO31 1 O3 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN21 1 N2 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H291 1 C29 CONECT H281 1 C28 CONECT HN31 1 N3 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H41N 1 N4 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 END HET PI8 105 HETSYN PI8 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 8 HETNAM PI8 N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZ HETNAM 2 PI8 ABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL HETNAM 3 PI8 -(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANE HETNAM 4 PI8 AMIDE FORMUL PI8 C41 H54 N4 O6 RESIDUE PI9 91 CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O1 N1 CONECT O1 1 C6 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT N1 3 C6 C7 HN11 CONECT C7 4 N1 C8 C11 H71 CONECT C8 4 C7 C10 C9 H81 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT C11 3 C7 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 C12 HN21 CONECT C12 4 N2 C13 C20 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C19 3 C14 C18 H191 CONECT C18 3 C19 C17 H181 CONECT C17 3 C16 C18 O3 CONECT O3 2 C17 C1 CONECT C1 4 C2 O3 H11 H12 CONECT C20 4 C12 O4 C21 H20 CONECT O4 2 C20 HO4 CONECT C21 4 C20 N3 H211 H212 CONECT N3 3 C21 C22 S CONECT C22 4 N3 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C26 C25 H241 CONECT C26 4 C24 H261 H262 H263 CONECT C25 4 C24 H251 H252 H253 CONECT S 4 N3 O6 O5 C27 CONECT O6 1 S CONECT O5 1 S CONECT C27 3 S C32 C28 CONECT C32 3 C27 C31 H321 CONECT C28 3 C27 C29 H281 CONECT C31 3 C32 C30 H311 CONECT C29 3 C28 C30 H291 CONECT C30 3 C31 C29 N4 CONECT N4 3 C30 HN41 HN42 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN11 1 N1 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN21 1 N2 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H191 1 C19 CONECT H181 1 C18 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H20 1 C20 CONECT HO4 1 O4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H321 1 C32 CONECT H281 1 C28 CONECT H311 1 C31 CONECT H291 1 C29 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET PI9 91 HETNAM PI9 (10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENESULFON HETNAM 2 PI9 YL-1''-AMINO-3''-METHYLBUTYL)ETHYL]-8,11-DIOXO-10-ISOPR HETNAM 3 PI9 OPYL-2-OXA-9,12-DIAZABICYCLO [13.2.2]NONADECA-15,17,18- HETNAM 4 PI9 TRIENE FORMUL PI9 C32 H48 N4 O6 S1 RESIDUE PIA 36 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 O31 CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT O31 2 C3 HO' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HO' 1 O31 END HET PIA 36 HETNAM PIA {2-(1-AMINOETHYL)-4-[(4-HYDROXYPHENYL)METHYL]-5-OXO-2,5 HETNAM 2 PIA -DIHYDRO-1H-IMIDAZOL-1-YL}ACETALDEHYDE FORMUL PIA C14 H15 N3 O4 RESIDUE PIB 67 CONECT C1 4 C2 C6 O1 HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C1 C5 O6 HC6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 P3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O13 2 P1 C7 CONECT P3 4 O3 O31 O32 O33 CONECT O31 2 P3 HO31 CONECT O32 1 P3 CONECT O33 2 P3 HO33 CONECT C7 4 O13 C8 HC71 HC72 CONECT C8 4 C7 C9 O14 HC8 CONECT C9 4 C8 O15 HC91 HC92 CONECT C10 3 C11 O15 O16 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C15 O14 O17 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT O14 2 C8 C14 CONECT O15 2 C9 C10 CONECT O16 1 C10 CONECT O17 1 C14 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HO11 1 O11 CONECT HO31 1 O31 CONECT HO33 1 O33 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET PIB 67 HETSYN PIB D-MYO-PHOSPHATIDYLINOSITOL 3-PHOSPHATED (+)-SN-1,2-DI-O HETSYN 2 PIB -BUTANOYLGLYCERYL,3-O-PHOSPHO HETNAM PIB 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(P HETNAM 2 PIB HOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL HETNAM 3 PIB BUTANOATE FORMUL PIB C17 H32 O16 P2 RESIDUE PIC 29 CONECT C1 4 C2 F1 F2 P CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 HC3 CONECT C7 3 C8 C12 C6 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 C5 CONECT C11 3 C2 C10 HC11 CONECT C12 3 C7 O1 O2 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C7 C5 HC6 CONECT O1 2 C12 HO1 CONECT O2 1 C12 CONECT F1 1 C1 CONECT F2 1 C1 CONECT P 4 C1 OP1 OP2 OP3 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT HC3 1 C3 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC11 1 C11 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HO1 1 O1 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 END HET PIC 29 HETNAM PIC 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC HETNAM 2 PIC ACID FORMUL PIC C12 H9 F2 O5 P1 RESIDUE PID 96 CONECT C1 4 C2 C6 CM1 O1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 CM2 CM3 CONECT C6 4 C1 C5 C7 O1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 O3 O4 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 O4 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CM4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CM5 CONECT C22 3 C21 C23 H22 CONECT C23 2 C22 C24 CONECT C24 3 C23 C25 C29 CONECT C25 4 C24 C26 CM6 CM7 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 O6 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C24 C28 CM8 O5 CONECT C30 3 C31 O6 O7 CONECT C31 4 C30 H311 H312 H313 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C5 HM21 HM22 HM23 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT CM4 4 C14 HM41 HM42 HM43 CONECT CM5 4 C21 HM51 HM52 HM53 CONECT CM6 4 C25 HM61 HM62 HM63 CONECT CM7 4 C25 HM71 HM72 HM73 CONECT CM8 4 C29 HM81 HM82 HM83 CONECT O1 2 C1 C6 CONECT O2 2 C3 HO2 CONECT O3 1 C10 CONECT O4 2 C10 C12 CONECT O5 2 C29 HO5 CONECT O6 2 C27 C30 CONECT O7 1 C30 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT HO2 1 O2 CONECT HO5 1 O5 END HET PID 96 HETNAM PID PERIDININ FORMUL PID C39 H50 O7 RESIDUE PIE 137 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 1 P CONECT O14 2 P C5' CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H21 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C47 H291 CONECT C47 3 C29 C48 H471 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C1' 4 C2' C6' O1' H1'1 CONECT C2' 4 C1' C3' O2' H2'1 CONECT C3' 4 C2' C4' O3' H3'1 CONECT C4' 4 C3' C5' O4' H4'1 CONECT C5' 4 O14 C4' C6' H5'1 CONECT C6' 4 C1' C5' O6' H6'1 CONECT O1' 2 C1' HO11 CONECT O2' 2 C2' HO21 CONECT O3' 2 C3' HO31 CONECT O4' 2 C4' HO41 CONECT O6' 2 C6' HO61 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 H551 H552 H553 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 H461 H462 H453 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H471 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H6'1 1 C6' CONECT HO11 1 O1' CONECT HO21 1 O2' CONECT HO31 1 O3' CONECT HO41 1 O4' CONECT HO61 1 O6' CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H453 1 C46 END HET PIE 137 HETNAM PIE 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL FORMUL PIE C43 H80 O13 P1 1- RESIDUE PIG 24 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H51 H52 CONECT C6 4 C5 O4 H61 H62 CONECT O4 2 C6 HO4 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO4 1 O4 END HET PIG 24 HETNAM PIG 2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL FORMUL PIG C6 H14 O4 RESIDUE PIH 12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 I6 CONECT I6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET PIH 12 HETNAM PIH IODOPHENYL FORMUL PIH C6 H5 I1 RESIDUE PII 137 CONECT OI1 2 P1 CI1 CONECT P1 4 OI1 O11 O13 O12 CONECT O11 2 P1 H11 CONECT O13 1 P1 CONECT O12 2 P1 C21 CONECT C21 4 O12 C24 H211 H212 CONECT C24 4 C21 O29 C25 H24 CONECT O29 2 C24 CO9 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 CO6 CONECT CO9 3 O29 OC9 CR1 CONECT OC9 1 CO9 CONECT CO6 3 O26 OC6 CL1 CONECT OC6 1 CO6 CONECT CR1 4 CO9 CR2 HR11 HR12 CONECT CR2 4 CR1 CR3 HR21 HR22 CONECT CL1 4 CO6 CL2 HL11 HL12 CONECT CL2 4 CL1 CL3 HL21 HL22 CONECT CR3 4 CR2 CR4 HR31 HR32 CONECT CR4 4 CR3 CR5 HR41 HR42 CONECT CR5 4 CR4 CR6 HR51 HR52 CONECT CR6 4 CR5 CR7 HR61 HR62 CONECT CR7 4 CR6 CR8 HR71 HR72 CONECT CR8 4 CR7 CR9 HR81 HR82 CONECT CR9 4 CR8 CRA HR91 HR92 CONECT CRA 4 CR9 CRB HC' HF CONECT CRB 4 CRA CRC HG HG1 CONECT CRC 4 CRB CRD HH HH1 CONECT CRD 4 CRC CRE HI HJ CONECT CRE 4 CRD CRF HK HL CONECT CRF 4 CRE CRG HM HN CONECT CRG 4 CRF HO HP HQ CONECT CL3 4 CL2 CL4 HL31 HL32 CONECT CL4 4 CL3 CL5 HL41 HL42 CONECT CL5 4 CL4 CL6 HL51 HL52 CONECT CL6 4 CL5 CL7 HL61 HL62 CONECT CL7 4 CL6 CL8 HL71 HL72 CONECT CL8 4 CL7 CL9 HL81 HL82 CONECT CL9 4 CL8 CLA HL91 HL92 CONECT CLA 4 CL9 CLB HR HS CONECT CLB 4 CLA CLC HT HU CONECT CLC 4 CLB CLD HV HW CONECT CLD 4 CLC CLE HX1 HX2 CONECT CLE 4 CLD CLF HY1 HY2 CONECT CLF 4 CLE HZ1 HZ2 HZ3 CONECT CI1 4 OI1 CI2 CI6 HI1 CONECT CI2 4 CI1 CI3 OI2 HI2 CONECT CI3 4 CI2 CI4 OI3 HI3 CONECT CI4 4 CI3 CI5 OI4 HI4 CONECT CI5 4 CI4 CI6 OI5 HI5 CONECT CI6 4 CI1 CI5 OI6 HI6 CONECT OI2 2 CI2 HA CONECT OI3 2 CI3 HB CONECT OI4 2 CI4 HC CONECT OI5 2 CI5 HD CONECT OI6 2 CI6 HE CONECT H11 1 O11 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HR11 1 CR1 CONECT HR12 1 CR1 CONECT HR21 1 CR2 CONECT HR22 1 CR2 CONECT HL11 1 CL1 CONECT HL12 1 CL1 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HR31 1 CR3 CONECT HR32 1 CR3 CONECT HR41 1 CR4 CONECT HR42 1 CR4 CONECT HR51 1 CR5 CONECT HR52 1 CR5 CONECT HR61 1 CR6 CONECT HR62 1 CR6 CONECT HR71 1 CR7 CONECT HR72 1 CR7 CONECT HR81 1 CR8 CONECT HR82 1 CR8 CONECT HR91 1 CR9 CONECT HR92 1 CR9 CONECT HC' 1 CRA CONECT HF 1 CRA CONECT HG 1 CRB CONECT HG1 1 CRB CONECT HH 1 CRC CONECT HH1 1 CRC CONECT HI 1 CRD CONECT HJ 1 CRD CONECT HK 1 CRE CONECT HL 1 CRE CONECT HM 1 CRF CONECT HN 1 CRF CONECT HO 1 CRG CONECT HP 1 CRG CONECT HQ 1 CRG CONECT HL31 1 CL3 CONECT HL32 1 CL3 CONECT HL41 1 CL4 CONECT HL42 1 CL4 CONECT HL51 1 CL5 CONECT HL52 1 CL5 CONECT HL61 1 CL6 CONECT HL62 1 CL6 CONECT HL71 1 CL7 CONECT HL72 1 CL7 CONECT HL81 1 CL8 CONECT HL82 1 CL8 CONECT HL91 1 CL9 CONECT HL92 1 CL9 CONECT HR 1 CLA CONECT HS 1 CLA CONECT HT 1 CLB CONECT HU 1 CLB CONECT HV 1 CLC CONECT HW 1 CLC CONECT HX1 1 CLD CONECT HX2 1 CLD CONECT HY1 1 CLE CONECT HY2 1 CLE CONECT HZ1 1 CLF CONECT HZ2 1 CLF CONECT HZ3 1 CLF CONECT HI1 1 CI1 CONECT HI2 1 CI2 CONECT HI3 1 CI3 CONECT HI4 1 CI4 CONECT HI5 1 CI5 CONECT HI6 1 CI6 CONECT HA 1 OI2 CONECT HB 1 OI3 CONECT HC 1 OI4 CONECT HD 1 OI5 CONECT HE 1 OI6 END HET PII 137 HETNAM PII 2-[(HYDROXY{[(2R,3R,5S,6R)-2,3,4,5,6-PENTAHYDROXYCYCLOH HETNAM 2 PII EXYL]OXY}PHOSPHORYL)OXY]-1-[(PALMITOYLOXY)METHYL]ETHYL HETNAM 3 PII HEPTADECANOATE FORMUL PII C42 H81 O13 P1 RESIDUE PIL 43 CONECT CL25 1 C24 CONECT C24 3 CL25 C23 C18 CONECT C23 3 C24 N22 H23 CONECT N22 2 C23 C21 CONECT C21 3 N22 C19 H21 CONECT C19 3 C21 CL20 C18 CONECT CL20 1 C19 CONECT C18 3 C24 C19 N16 CONECT N16 3 C18 C15 H16 CONECT C15 3 N16 O17 C14 CONECT O17 1 C15 CONECT C14 3 C15 C13 C1 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C9 H12 CONECT C9 3 C12 O10 C2 CONECT O10 2 C9 C11 CONECT C11 4 O10 H111 H112 H113 CONECT C2 3 C9 C1 O3 CONECT C1 3 C14 C2 H1 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 C8 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C4 C7 H81 H82 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H16 1 N16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET PIL 43 HETSYN PIL PICLAMILAST HETNAM PIL 3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-METHO HETNAM 2 PIL XYBENZAMIDE FORMUL PIL C18 H18 Cl2 N2 O3 RESIDUE PIM 19 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET PIM 19 HETNAM PIM 4-PHENYL-1H-IMIDAZOLE FORMUL PIM C9 H8 N2 RESIDUE PIN 36 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 N1 H21 H22 CONECT N1 3 C2 C3 C4 CONECT C3 4 N1 C4' H31 H32 CONECT C4 4 N1 C3' H41 H42 CONECT C1' 4 C2' S1' H1'1 H1'2 CONECT C2' 4 C1' N1' H2'1 H2'2 CONECT N1' 3 C2' C3' C4' CONECT C3' 4 C4 N1' H3'1 H3'2 CONECT C4' 4 C3 N1' H4'1 H4'2 CONECT S1 4 C1 O1 O2 O3 CONECT S1' 4 C1' O1' O2' O3' CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT O1' 1 S1' CONECT O2' 1 S1' CONECT O3' 2 S1' HO3' CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HO3 1 O3 CONECT HO3' 1 O3' END HET PIN 36 HETSYN PIN PIPES; 1,4-PIPERAZINEDIETHANESULFONIC ACID HETNAM PIN PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID) FORMUL PIN C8 H18 N2 O6 S2 RESIDUE PIO 96 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 HP12 CONECT O13 2 P1 C1C CONECT P4 4 O4 O41 O42 O43 CONECT O41 2 P4 HO1 CONECT O42 2 P4 HP42 CONECT O43 1 P4 CONECT P5 4 O5 O53 O52 O51 CONECT O53 2 P5 HP53 CONECT O52 2 P5 HP52 CONECT O51 1 P5 CONECT C1C 4 O13 C2C HC11 HC12 CONECT C2C 4 C1C C3C O2C HC2 CONECT C3C 4 C2C O3C HC31 HC32 CONECT O2C 2 C2C C1A CONECT O3C 2 C3C C1B CONECT C1A 3 O2C O1A C2A CONECT O1A 1 C1A CONECT C2A 4 C1A C3A H2A1 H2A2 CONECT C3A 4 C2A C4A H3A1 H3A2 CONECT C4A 4 C3A C5A H4A1 H4A2 CONECT C5A 4 C4A C6A H5A1 H5A2 CONECT C6A 4 C5A C7A H6A1 H6A2 CONECT C7A 4 C6A C8A H7A1 H7A2 CONECT C8A 4 C7A H8A1 H8A2 H8A3 CONECT C1B 3 O3C O1B C2B CONECT O1B 1 C1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B C7B H6B1 H6B2 CONECT C7B 4 C6B C8B H7B1 H7B2 CONECT C8B 4 C7B H8B1 H8B2 H8B3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HP12 1 O12 CONECT HP42 1 O42 CONECT HP53 1 O53 CONECT HP52 1 O52 CONECT HC11 1 C1C CONECT HC12 1 C1C CONECT HC2 1 C2C CONECT HC31 1 C3C CONECT HC32 1 C3C CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT HO1 1 O41 END HET PIO 96 HETSYN PIO L-ALPHA-PHOSPHATIDYL-D-MYO-INOSITOL 4,5-DIPHOSPHATE, DI HETSYN 2 PIO OCTANOYL; L-ALPHA-PHOSPHATIDYLINOSITOL 4,5-DIPHOSPHATE HETSYN 3 PIO SODIUM SALT; PIP2; 1,2-DIACYL-SN-GLYCERO-3-PHOSPHO-(1-D HETSYN 4 PIO -MYO-INOSITOL4,5-BISPHOSPHATE); TRIPHOSPHOINOSITIDE HETNAM PIO L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE, D(+ HETNAM 2 PIO )SN1,2DI-O-OCTANOYLGLYCERYL FORMUL PIO C25 H49 O19 P3 RESIDUE PIP 17 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET PIP 17 HETNAM PIP PIPERIDINE FORMUL PIP C5 H11 N1 RESIDUE PIQ 29 CONECT N 3 C2 HN1 HN2 CONECT C2 3 N N1 N3 CONECT N1 3 C2 C7A CM CONECT C7A 3 N1 C7 C3A CONECT C7 3 C7A C6 H7 CONECT C6 3 C7 C1' C5 CONECT C1' 3 C6 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N3 2 C2 C3A CONECT CM 4 N1 HM1 HM2 HM3 CONECT C3A 3 C7A N3 N4 CONECT N4 2 C3A C5 CONECT C5 3 C6 N4 H5 CONECT HN1 1 N CONECT HN2 1 N CONECT H7 1 C7 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H5 1 C5 END HET PIQ 29 HETNAM PIQ 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE FORMUL PIQ C13 H12 N4 RESIDUE PIR 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 HN51 HN52 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C2 C2' N4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' N4' C5' H4' CONECT N4' 3 C1' C4' HN4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HN4' 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET PIR 32 HETNAM PIR 2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL FORMUL PIR C11 H16 N2 O3 RESIDUE PIS 12 CONECT P1 4 O1 O2 O3 O5 CONECT O1 2 P1 P2 CONECT P2 4 O1 S1 O4 O6 CONECT S1 1 P2 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O4 2 P2 HO4 CONECT O5 1 P1 CONECT O6 1 P2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET PIS 12 HETSYN PIS THIOPYROPHOSPHATE HETNAM PIS TRIHYDROGEN THIODIPHOSPHATE FORMUL PIS H3 O6 P2 S1 1- RESIDUE PIT 30 CONECT C1 3 C2 C6 O3 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 OAD CONECT C12 3 C11 C13 O1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O1 2 C12 H1 CONECT O2 2 C3 HA CONECT O3 2 C1 H3 CONECT OAD 2 C11 HAD CONECT H3 1 O3 CONECT H6 1 C6 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H1 1 O1 CONECT HAD 1 OAD END HET PIT 30 HETSYN PIT 4-[(E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL]BENZENE-1,2-DIOL HETNAM PIT PICEATANNOL FORMUL PIT C14 H12 O4 RESIDUE PIU 42 CONECT S1 4 O1 O2 N1 C5 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 C6 C2 H1 CONECT C3 3 C4 C2 H3 CONECT C4 3 C3 C5 H4 CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 C3 C15 CONECT C5 3 S1 C4 C6 CONECT C15 4 C2 C16 H151 H152 CONECT C16 4 C15 N2 H161 H162 CONECT N2 3 C16 C10 C11 CONECT C7 3 C11 C8 H7 CONECT C9 3 C10 C8 H9 CONECT C10 3 N2 C9 C14 CONECT C11 3 N2 C7 C13 CONECT C8 3 C7 C9 C12 CONECT C12 4 C8 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C10 H141 H142 H143 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET PIU 42 HETSYN PIU 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM HETNAM PIU 1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYR HETNAM 2 PIU IDINIUM FORMUL PIU C16 H21 N2 O2 S1 1+ RESIDUE PIV 17 CONECT CT 4 C1 C2 C3 C CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C 3 CT O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 END HET PIV 17 HETNAM PIV PIVALIC ACID FORMUL PIV C5 H10 O2 RESIDUE PKF 104 CONECT C1 3 O1 O2 N1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H22A H21 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C6 C7 H8 CONECT N1 3 C1 C9 C10 CONECT C9 4 N1 C12 H92 H91 CONECT C10 4 N1 C11 C13 H10 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C9 C11 H122 H121 CONECT C13 3 C10 O3 N2 CONECT O3 1 C13 CONECT N2 3 C13 C15 H2 CONECT C14 4 C17 C19 H142 H141 CONECT C15 4 N2 C16 C18 H15 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C14 C16 H172 H171 CONECT C18 3 C15 O4 N4 CONECT O4 1 C18 CONECT C19 4 C14 N3 H192 H191 CONECT N3 4 C19 H33 H32 H31A CONECT N20 3 C28 P1 H20 CONECT O5 2 P1 H5O CONECT O6 1 P1 CONECT C21 3 C28 O7 N5 CONECT C22 3 C23 C27 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C31 H24 CONECT N4 3 C18 C25 H4N1 CONECT C25 4 N4 C26 P1 H25 CONECT C26 4 C25 C27 H262 H261 CONECT C27 3 C22 C26 C30 CONECT C28 4 N20 C21 C29 H28 CONECT C29 4 C28 H293 H292 H291 CONECT O7 1 C21 CONECT C30 3 C27 C31 H30 CONECT C31 3 C24 C30 H31 CONECT P1 4 N20 O5 O6 C25 CONECT C32 4 O8 H323 H322 H321 CONECT O8 2 C32 C37 CONECT N5 3 C21 C33 C34 CONECT C33 4 N5 C36 H332 H331 CONECT C34 4 N5 C35 C37 H34 CONECT C35 4 C34 C36 H352 H351 CONECT C36 4 C33 C35 H362 H361 CONECT C37 3 O8 C34 O9 CONECT O9 1 C37 CONECT H22A 1 C2 CONECT H21 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H10 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H2 1 N2 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H15 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H33 1 N3 CONECT H32 1 N3 CONECT H31A 1 N3 CONECT H20 1 N20 CONECT H5O 1 O5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H4N1 1 N4 CONECT H25 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H323 1 C32 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H34 1 C34 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 END HET PKF 104 HETNAM PKF CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-PRO-OME FORMUL PKF C36 H52 N6 O9 P1 1+ RESIDUE PL0 19 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C7 3 N1 N2 N3 CONECT N1 3 C5 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C7 HN3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 END HET PL0 19 HETNAM PL0 1-phenylguanidine FORMUL PL0 C7 H9 N3 RESIDUE PL1 148 CONECT C1 3 C2 NA O1 CONECT C10 3 C12 C9 NG CONECT C12 3 C10 NH O12 CONECT C13 4 C14 C30 NH H13 CONECT C14 4 C13 C27 OH1 H14 CONECT C2 4 C1 C3 NB H2 CONECT C27 3 C14 C28 NJ CONECT C28 3 C27 NI H28 CONECT C29 3 NI NJ H29 CONECT C3 4 C2 NC H3E H3X CONECT C30 3 C13 NK O30 CONECT C31 4 C33 CB NK H31 CONECT C33 4 C31 C34 OH2 H33 CONECT C34 4 C33 C36 CC H34 CONECT C36 3 C34 NL O36 CONECT C37 4 C38 C40 NL H37 CONECT C38 4 C37 CD OH3 H38 CONECT C4 3 C5 ND O4 CONECT C40 3 C37 NM O40 CONECT C41 4 C42 NM H1E H1X CONECT C42 4 C41 C43 H2E H2X CONECT C43 3 C42 NN S43 CONECT C44 3 C45 S43 H44 CONECT C45 3 C44 C46 NN CONECT C46 3 C45 NO S46 CONECT C47 3 C48 S46 H47 CONECT C48 3 C47 C49 NO CONECT C49 3 C48 NP O49 CONECT C5 4 C4 C6 H5E H5X CONECT C51 4 C52 NP H6E H6X CONECT C52 4 C51 C53 H7E H7X CONECT C53 4 C52 NQ H8E H8X CONECT C54 4 C56 CE NQ H54 CONECT C56 3 C54 C57 C61 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C6 4 C5 C7 NC H6 CONECT C60 3 C59 C61 H60 CONECT C61 3 C56 C60 H61 CONECT C7 3 C6 NE NG CONECT C8 3 C9 NE NF CONECT C9 3 C10 C8 CA CONECT CA 4 C9 HAA HAB HAC CONECT CB 4 C31 HBA HBB HBC CONECT CC 4 C34 HCA HCB HCC CONECT CD 4 C38 HDA HDB HDC CONECT CE 4 C54 HEA HEB HEC CONECT NA 3 C1 HA1 HA2 CONECT NB 3 C2 HB1 HB2 CONECT NC 3 C3 C6 HNC CONECT ND 3 C4 HD1 HD2 CONECT NE 2 C7 C8 CONECT NF 3 C8 HF1 HF2 CONECT NG 3 C10 C7 CO CONECT NH 3 C12 C13 HNH CONECT NI 3 C28 C29 HNI CONECT NJ 2 C27 C29 CONECT NK 3 C30 C31 HNK CONECT NL 3 C36 C37 HNL CONECT NM 3 C40 C41 HNM CONECT NN 2 C43 C45 CONECT NO 2 C46 C48 CONECT NP 3 C49 C51 HNP CONECT NQ 3 C53 C54 HNQ CONECT O1 1 C1 CONECT O12 1 C12 CONECT O1P 2 O2P CO CONECT O2P 2 O1P H2P CONECT O30 1 C30 CONECT O36 1 C36 CONECT O4 1 C4 CONECT O40 1 C40 CONECT O49 1 C49 CONECT OH1 2 C14 HO1 CONECT OH2 2 C33 HO2 CONECT OH3 2 C38 HO3 CONECT S43 2 C43 C44 CONECT S46 2 C46 C47 CONECT CO 2 NG O1P CONECT H13 1 C13 CONECT H14 1 C14 CONECT H2 1 C2 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3E 1 C3 CONECT H3X 1 C3 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H1E 1 C41 CONECT H1X 1 C41 CONECT H2E 1 C42 CONECT H2X 1 C42 CONECT H44 1 C44 CONECT H47 1 C47 CONECT H5E 1 C5 CONECT H5X 1 C5 CONECT H6E 1 C51 CONECT H6X 1 C51 CONECT H7E 1 C52 CONECT H7X 1 C52 CONECT H8E 1 C53 CONECT H8X 1 C53 CONECT H54 1 C54 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H6 1 C6 CONECT H60 1 C60 CONECT H61 1 C61 CONECT HAA 1 CA CONECT HAB 1 CA CONECT HAC 1 CA CONECT HBA 1 CB CONECT HBB 1 CB CONECT HBC 1 CB CONECT HCA 1 CC CONECT HCB 1 CC CONECT HCC 1 CC CONECT HDA 1 CD CONECT HDB 1 CD CONECT HDC 1 CD CONECT HEA 1 CE CONECT HEB 1 CE CONECT HEC 1 CE CONECT HA1 1 NA CONECT HA2 1 NA CONECT HB1 1 NB CONECT HB2 1 NB CONECT HNC 1 NC CONECT HD1 1 ND CONECT HD2 1 ND CONECT HF1 1 NF CONECT HF2 1 NF CONECT HNH 1 NH CONECT HNI 1 NI CONECT HNK 1 NK CONECT HNL 1 NL CONECT HNM 1 NM CONECT HNP 1 NP CONECT HNQ 1 NQ CONECT H2P 1 O2P CONECT HO1 1 OH1 CONECT HO2 1 OH2 CONECT HO3 1 OH3 END HET PL1 148 HETNAM PL1 COBALT (III)-DEGLYCOPEPLEOMYCIN FORMUL PL1 C48 H68 Co1 N17 O12 S2 1+ RESIDUE PL2 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT P 4 OP2 OP3 OP1 OP4 CONECT N 3 C4A CA HN CONECT CA 4 N CB HA1 HA2 CONECT CG 4 CB CD HG1 HG2 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT OP1 2 P HOP1 CONECT OP4 2 P C5M CONECT C5M 4 C5 OP4 H5M1 H5M2 CONECT CB 4 CA CG HB1 HB2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ HNH2 CONECT NH1 3 CZ HH11 HH12 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOP3 1 OP3 CONECT HOP1 1 OP1 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HNH2 1 NH2 CONECT HH11 1 NH1 CONECT HH12 1 NH1 END HET PL2 48 HETNAM PL2 (4-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}- HETNAM 2 PL2 5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPH HETNAM 3 PL2 ATE FORMUL PL2 C13 H24 N5 O5 P1 RESIDUE PL3 51 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT O1 2 C1 HO CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 CA H9C1 H9C2 CONECT CA 4 C9 CB HAC1 HAC2 CONECT CB 4 CA CC HBC1 HBC2 CONECT CC 4 CB CD HCC1 HCC2 CONECT CD 4 CC CE HDC1 HDC2 CONECT CE 4 CD CF HEC1 HEC2 CONECT CF 4 CE CG HFC1 HFC2 CONECT CG 4 CF HGC1 HGC2 HGC3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HFC1 1 CF CONECT HFC2 1 CF CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HGC3 1 CG CONECT HO 1 O1 END HET PL3 51 HETNAM PL3 HEXADECAN-1-OL FORMUL PL3 C16 H34 O1 RESIDUE PL7 45 CONECT O16 2 C9 H16 CONECT C9 3 O16 O17 C10 CONECT O17 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C8 H111 H112 CONECT C8 3 C11 C12 N1 CONECT C12 3 C8 O19 O18 CONECT O19 1 C12 CONECT O18 2 C12 H18 CONECT N1 2 C8 O13 CONECT O13 2 N1 C5 CONECT C5 4 O13 C3 H5C1 H5C2 CONECT C3 4 C5 C4 N2 H3 CONECT C4 3 C3 O14 OXT CONECT O14 1 C4 CONECT N2 3 C3 C6 H2 CONECT C6 3 N2 O15 C7 CONECT O15 1 C6 CONECT C7 4 C6 O34 H7C1 H7C2 CONECT O34 2 C7 C35 CONECT C35 3 O34 C40 C36 CONECT C40 3 C35 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C39 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C35 C37 H36 CONECT OXT 2 C4 HOT CONECT H16 1 O16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 O18 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3 1 C3 CONECT H2 1 N2 CONECT HOT 1 OXT CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H40 1 C40 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 END HET PL7 45 HETSYN PL7 PHENYLACETYL LACTIVICIN HETNAM PL7 (2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY} HETNAM 2 PL7 IMINO)PENTANEDIOIC ACID FORMUL PL7 C16 H18 N2 O9 RESIDUE PL9 135 CONECT C2 3 C3 C1 HC2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 C52 CONECT C6 3 C5 C1 C53 CONECT C1 3 C2 C6 O2 CONECT C7 4 C3 C8 HC71 HC72 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 H501 H502 H503 CONECT C51 4 C49 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C53 4 C6 H531 H532 H533 CONECT O1 1 C4 CONECT O2 1 C1 CONECT HC2 1 C2 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET PL9 135 HETSYN PL9 PLASTOQUINONE 9 HETNAM PL9 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6 HETNAM 2 PL9 ,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHE HETNAM 3 PL9 XADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUI HETNAM 4 PL9 NONE FORMUL PL9 C53 H80 O2 RESIDUE PLA 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG HB11 HB12 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 3 CB1 OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HOD 1 OD2 CONECT HXT 1 OXT END HET PLA 44 HETSYN PLA N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE HETNAM PLA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 PLA LMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID FORMUL PLA C13 H19 N2 O9 P1 RESIDUE PLB 38 CONECT CL20 1 C16 CONECT C16 3 CL20 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 CL19 C13 CONECT CL19 1 C14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 C11 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C2 H10 CONECT C2 3 N10 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O21 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 3 C1 O9 O8 CONECT O9 1 C7 CONECT O8 2 C7 HO8 CONECT O21 2 C5 C22 CONECT C22 3 O21 N27 N23 CONECT N27 2 C22 C26 CONECT C26 3 N27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 N23 H24 CONECT N23 2 C22 C24 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H10 1 N10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 END HET PLB 38 HETSYN PLB 5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID HETNAM PLB 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BEN HETNAM 2 PLB ZOIC ACID FORMUL PLB C18 H11 Cl2 N3 O4 RESIDUE PLC 107 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C' 3 C1' O' O2 CONECT C1' 4 C' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' CA' H9'1 H9'2 CONECT CA' 4 C9' CB' HT'1 HT'2 CONECT CB' 4 CA' HE'1 HE'2 HE'3 CONECT CB 3 C1B OB O3 CONECT C1B 4 CB C2B H1A1 H1A2 CONECT C2B 4 C1B C3B H2A1 H2A2 CONECT C3B 4 C2B C4B H3A1 H3A2 CONECT C4B 4 C3B C5B H4A1 H4A2 CONECT C5B 4 C4B C6B H5A1 H5A2 CONECT C6B 4 C5B C7B H6A1 H6A2 CONECT C7B 4 C6B C8B H7A1 H7A2 CONECT C8B 4 C7B C9B H8A1 H8A2 CONECT C9B 4 C8B CAA H9A1 H9A2 CONECT CAA 4 C9B CBA HTA1 HTA2 CONECT CBA 4 CAA HEA1 HEA2 HEA3 CONECT O' 1 C' CONECT OB 1 CB CONECT O2 2 C2 C' CONECT O3 2 C3 CB CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT N 4 C5 C6 C7 C8 CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT HT'1 1 CA' CONECT HT'2 1 CA' CONECT HE'1 1 CB' CONECT HE'2 1 CB' CONECT HE'3 1 CB' CONECT H1A1 1 C1B CONECT H1A2 1 C1B CONECT H2A1 1 C2B CONECT H2A2 1 C2B CONECT H3A1 1 C3B CONECT H3A2 1 C3B CONECT H4A1 1 C4B CONECT H4A2 1 C4B CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H6A1 1 C6B CONECT H6A2 1 C6B CONECT H7A1 1 C7B CONECT H7A2 1 C7B CONECT H8A1 1 C8B CONECT H8A2 1 C8B CONECT H9A1 1 C9B CONECT H9A2 1 C9B CONECT HTA1 1 CAA CONECT HTA2 1 CAA CONECT HEA1 1 CBA CONECT HEA2 1 CBA CONECT HEA3 1 CBA CONECT HOP2 1 O2P END HET PLC 107 HETNAM PLC DIUNDECYL PHOSPHATIDYL CHOLINE FORMUL PLC C32 H65 N1 O8 P1 1+ RESIDUE PLD 161 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C' 3 C1' O' O2 CONECT C1' 4 C' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' CA' H9'1 H9'2 CONECT CA' 4 C9' CB' HT'1 HT'2 CONECT CB' 4 CA' CC' HE'1 HE'2 CONECT CB 3 C1B OB O3 CONECT C1B 4 CB C2B H1A1 H1A2 CONECT C2B 4 C1B C3B H2A1 H2A2 CONECT C3B 4 C2B C4B H3A1 H3A2 CONECT C4B 4 C3B C5B H4A1 H4A2 CONECT C5B 4 C4B C6B H5A1 H5A2 CONECT C6B 4 C5B C7B H6A1 H6A2 CONECT C7B 4 C6B C8B H7A1 H7A2 CONECT C8B 4 C7B C9B H8A1 H8A2 CONECT C9B 4 C8B CAA H9A1 H9A2 CONECT CAA 4 C9B CBA HTA1 HTA2 CONECT CBA 4 CAA CCA HEA1 HEA2 CONECT O' 1 C' CONECT OB 1 CB CONECT O2 2 C2 C' CONECT O3 2 C3 CB CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT N 4 C5 C6 C7 C8 CONECT P 4 O1P O2P O3P O4P CONECT CC' 4 CB' CD' HA'1 HA'2 CONECT CD' 4 CC' CE' HB'1 HB'2 CONECT CE' 4 CD' CF' HC'1 HC'2 CONECT CF' 4 CE' CG' HD'1 HD'2 CONECT CG' 4 CF' CH' HF'1 HF'2 CONECT CH' 4 CG' CI' HG'1 HG'2 CONECT CI' 4 CH' CJ' HH'1 HH'2 CONECT CJ' 4 CI' CK' HI'1 HI'2 CONECT CK' 4 CJ' HJ'1 HJ'2 HJ'3 CONECT CCA 4 CBA CDA HAA1 HAA2 CONECT CDA 4 CCA CEA HBA1 HBA2 CONECT CEA 4 CDA CFA HCA1 HCA2 CONECT CFA 4 CEA CGA HDA1 HDA2 CONECT CGA 4 CFA CHA HFA1 HFA2 CONECT CHA 4 CGA CIA HGA1 HGA2 CONECT CIA 4 CHA CJA HHA1 HHA2 CONECT CJA 4 CIA CKA HIA1 HIA2 CONECT CKA 4 CJA HJA1 HJA2 HJA3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT HT'1 1 CA' CONECT HT'2 1 CA' CONECT HE'1 1 CB' CONECT HE'2 1 CB' CONECT H1A1 1 C1B CONECT H1A2 1 C1B CONECT H2A1 1 C2B CONECT H2A2 1 C2B CONECT H3A1 1 C3B CONECT H3A2 1 C3B CONECT H4A1 1 C4B CONECT H4A2 1 C4B CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H6A1 1 C6B CONECT H6A2 1 C6B CONECT H7A1 1 C7B CONECT H7A2 1 C7B CONECT H8A1 1 C8B CONECT H8A2 1 C8B CONECT H9A1 1 C9B CONECT H9A2 1 C9B CONECT HTA1 1 CAA CONECT HTA2 1 CAA CONECT HEA1 1 CBA CONECT HEA2 1 CBA CONECT HOP2 1 O2P CONECT HA'1 1 CC' CONECT HA'2 1 CC' CONECT HB'1 1 CD' CONECT HB'2 1 CD' CONECT HC'1 1 CE' CONECT HC'2 1 CE' CONECT HD'1 1 CF' CONECT HD'2 1 CF' CONECT HF'1 1 CG' CONECT HF'2 1 CG' CONECT HG'1 1 CH' CONECT HG'2 1 CH' CONECT HH'1 1 CI' CONECT HH'2 1 CI' CONECT HI'1 1 CJ' CONECT HI'2 1 CJ' CONECT HJ'1 1 CK' CONECT HJ'2 1 CK' CONECT HJ'3 1 CK' CONECT HAA1 1 CCA CONECT HAA2 1 CCA CONECT HBA1 1 CDA CONECT HBA2 1 CDA CONECT HCA1 1 CEA CONECT HCA2 1 CEA CONECT HDA1 1 CFA CONECT HDA2 1 CFA CONECT HFA1 1 CGA CONECT HFA2 1 CGA CONECT HGA1 1 CHA CONECT HGA2 1 CHA CONECT HHA1 1 CIA CONECT HHA2 1 CIA CONECT HIA1 1 CJA CONECT HIA2 1 CJA CONECT HJA1 1 CKA CONECT HJA2 1 CKA CONECT HJA3 1 CKA END HET PLD 161 HETNAM PLD DIUNDECYL PHOSPHATIDYL CHOLINE FORMUL PLD C50 H101 N1 O8 P1 1+ RESIDUE PLE 23 CONECT CA 4 CB N P HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N 3 CA HN1 HN2 CONECT P 4 CA O1 O2 HP CONECT O1 1 P CONECT O2 2 P HO2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N CONECT HN2 1 N CONECT HP 1 P CONECT HO2 1 O2 END HET PLE 23 HETNAM PLE LEUCINE PHOSPHINIC ACID FORMUL PLE C5 H14 N1 O2 P1 RESIDUE PLG 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT CA 4 C N HA2 HA1 CONECT N 3 C4A CA H CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HXT 1 OXT CONECT HA2 1 CA CONECT HA1 1 CA CONECT H 1 N END HET PLG 35 HETSYN PLG N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE HETNAM PLG N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRI HETNAM 2 PLG DIN-4-YL-METHANE] FORMUL PLG C10 H15 N2 O7 P1 RESIDUE PLH 52 CONECT C1 3 C2 N1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C3 N2 O3 CONECT C9 4 C10 C12 N2 H9 CONECT C10 3 C9 N3 O4 CONECT C11 4 N3 H111 H112 H113 CONECT C12 4 C9 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N1 3 C1 O1 HN1 CONECT N2 3 C8 C9 HN2 CONECT N3 3 C10 C11 HN3 CONECT O1 2 N1 HO1 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C10 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO1 1 O1 END HET PLH 52 HETNAM PLH METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID FORMUL PLH C18 H27 N3 O4 RESIDUE PLM 50 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 H CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 CA H91 H92 CONECT CA 4 C9 CB HA1 HA2 CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CG HF1 HF2 CONECT CG 4 CF HG1 HG2 HG3 CONECT H 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET PLM 50 HETNAM PLM PALMITIC ACID FORMUL PLM C16 H32 O2 RESIDUE PLO 55 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O20 CONECT C21 4 C20 H211 H212 H213 CONECT O20 1 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET PLO 55 HETSYN PLO PREGNENOLONE HETNAM PLO (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE FORMUL PLO C21 H32 O2 RESIDUE PLP 26 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 O4A H4A CONECT O4A 1 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PLP 26 HETSYN PLP VITAMIN B6 COMPLEX HETNAM PLP PYRIDOXAL-5'-PHOSPHATE FORMUL PLP C8 H10 N1 O6 P1 RESIDUE PLQ 12 CONECT O5 1 C5 CONECT C5 3 O5 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 3 C6 C2 H1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 END HET PLQ 12 HETSYN PLQ cyclohexa-2,5-diene-1,4-dione; QUINONE RING OF THE PLAS HETSYN 2 PLQ TOQUINONE 9 HETNAM PLQ 1,4-benzoquinone FORMUL PLQ C6 H4 O2 RESIDUE PLR 27 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H2P 1 O2P CONECT H3P 1 O3P END HET PLR 27 HETSYN PLR 4'-DEOXYPYRIDOXINE PHOSPHATE HETNAM PLR (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN P HETNAM 2 PLR HOSPHATE FORMUL PLR C8 H12 N1 O5 P1 RESIDUE PLS 39 CONECT N 3 CA C4A HN CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HXT 1 OXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PLS 39 HETSYN PLS PYRIDOXYL-SERINE-5-MONOPHOSPHATE HETNAM PLS [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME HETNAM 2 PLS THYL]-SERINE FORMUL PLS C11 H17 N2 O8 P1 RESIDUE PLT 50 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 2 C4A CA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HNE CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HNE 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET PLT 50 HETNAM PLT [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME HETNAM 2 PLT THYL]-L-TRYPTOPHANE FORMUL PLT C19 H20 N3 O7 P1 RESIDUE PLU 24 CONECT CA 4 CB N P HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N 3 CA HN1 HN2 CONECT P 4 CA O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 CONECT HO3 1 O3 END HET PLU 24 HETNAM PLU LEUCINE PHOSPHONIC ACID FORMUL PLU C5 H14 N1 O3 P1 RESIDUE PLV 42 CONECT N 3 CA C4A HN CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB C7 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT C7 4 OG H71 H72 H73 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO 1 O CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET PLV 42 HETSYN PLV PYRIDOXYL-(O-METHYL-SERINE)-5-MONOPHOSPHATE HETNAM PLV N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN- HETNAM 2 PLV 4-YL}METHYL)-O-METHYL-L-SERINE FORMUL PLV C12 H19 N2 O8 P1 RESIDUE PLX 143 CONECT C23 4 C22 H231 H232 H233 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 O7 O6 H6 CONECT O7 2 C6 HO7 CONECT O6 2 C6 C4 CONECT C4 4 O6 C3 C5 H4 CONECT C3 4 C4 O4 H31 H32 CONECT O4 2 C3 P1 CONECT O1 2 P1 C2 CONECT C2 4 O1 C1 H21 H22 CONECT C1 4 C2 N1 H11 H12 CONECT N1 4 C1 C1C C1B C1A CONECT C1C 4 N1 H1C1 H1C2 H1C3 CONECT C1B 4 N1 H1B1 H1B2 H1B3 CONECT C1A 4 N1 H1A1 H1A2 H1A3 CONECT O2 2 P1 HO2 CONECT C5 4 C4 O8 H51 H52 CONECT O8 2 C5 C24 CONECT C24 4 O8 O9 C25 H24 CONECT O9 2 C24 HO9 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT O3 2 P1 HO3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H4 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HP1 1 P1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H1C3 1 C1C CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A CONECT HO2 1 O2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H24 1 C24 CONECT HO9 1 O9 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HO3 1 O3 END HET PLX 143 HETNAM PLX (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-D HETNAM 2 PLX IMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHA HETNAM 3 PLX OCTACOSANE-6,6,11-TRIOL FORMUL PLX C42 H91 N1 O8 P1 1+ RESIDUE PLY 49 CONECT C1 3 O2 C2 H11 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 CA H91 H92 CONECT CA 4 C9 CB HA1 HA2 CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CG HF1 HF2 CONECT CG 4 CF HG1 HG2 HG3 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET PLY 49 HETNAM PLY PALMITOYL FORMUL PLY C16 H32 O1 RESIDUE PLZ 41 CONECT N1 2 C12 C16 CONECT C2A 4 C12 H2A1 H2A2 H2A3 CONECT O3 2 C13 HO3 CONECT C4A 4 N9 C19 H4A1 H4A2 CONECT C5 4 C6 C8 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT P 4 O4P O2P O1P O3P CONECT N9 3 C4A C8 HN9 CONECT C8 4 C5 N9 H81 H82 CONECT C1 3 C6 O2 O4 CONECT O2 2 C1 HO2 CONECT O4 1 C1 CONECT C19 3 C4A C13 C15 CONECT C13 3 O3 C19 C12 CONECT C12 3 N1 C2A C13 CONECT C16 3 N1 C15 H16 CONECT C15 3 C19 C16 C5M CONECT C5M 4 C15 O4P H5M1 H5M2 CONECT O4P 2 P C5M CONECT O2P 1 P CONECT O1P 2 P HO1P CONECT O3P 2 P HO3P CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN9 1 N9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO2 1 O2 CONECT H16 1 C16 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HO1P 1 O1P CONECT HO3P 1 O3P END HET PLZ 41 HETNAM PLZ 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN HETNAM 2 PLZ -4-YL}METHYL)AMINO]BUTANOIC ACID FORMUL PLZ C12 H19 N2 O7 P1 RESIDUE PM1 41 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 N3 C11 C13 CONECT C11 3 C10 N12 N35 CONECT N12 2 C4 C11 CONECT C13 3 C10 C14 O34 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C23 3 C1 C24 O33 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 F36 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 F39 CONECT O33 1 C23 CONECT O34 1 C13 CONECT N35 3 C11 H351 H352 CONECT F36 1 C25 CONECT F39 1 C29 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H351 1 N35 CONECT H352 1 N35 END HET PM1 41 HETNAM PM1 [2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A]PYRIDIN HETNAM 2 PM1 -3-YL]-PHENYL-METHANONE FORMUL PM1 C21 H13 F2 N3 O2 RESIDUE PM2 59 CONECT C1 3 C2 C3 C13 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 C7 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 4 C4 N8 H7C1 H7C2 CONECT N8 3 C7 H8N1 H8N2 CONECT C9 4 C10 C13 H9C1 H9C2 CONECT C10 4 C9 N14 H101 H102 CONECT C11 3 O12 N14 C17 CONECT O12 1 C11 CONECT C13 4 C1 C9 C16 H13 CONECT N14 3 C10 C11 C15 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C13 C15 H161 H162 CONECT C17 3 C11 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C19 3 C17 N21 H19 CONECT C20 3 C18 C22 C23 CONECT N21 2 C19 C23 CONECT C22 4 C20 C24 H221 H222 CONECT C23 3 C20 N21 H23 CONECT C24 4 C22 C25 H241 H242 CONECT C25 3 C24 C26 C27 CONECT C26 3 C25 C28 H26 CONECT C27 3 C25 C29 H27 CONECT C28 3 C26 C30 H28 CONECT C29 3 C27 C30 H29 CONECT C30 3 C28 C29 H30 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8N1 1 N8 CONECT H8N2 1 N8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET PM2 59 HETSYN PM2 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- HETSYN 2 PM2 PYRIDIN-3-YL)-METHANONE HETNAM PM2 1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}PIPERI HETNAM 2 PM2 DIN-4-YL)PHENYL]METHANAMINE FORMUL PM2 C26 H29 N3 O1 RESIDUE PM3 31 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH4 CONECT CH4 4 CZ P HH42 HH43 CONECT P 4 CH4 O1 O2 O3 CONECT O1 2 P HO1 CONECT O2 1 P CONECT O3 2 P HO3 CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH42 1 CH4 CONECT HH43 1 CH4 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO 1 OXT END HET PM3 31 HETNAM PM3 2-AMINO-3-(4-PHOSPHONOMETHYL-PHENYL)-PROPIONIC ACID FORMUL PM3 C10 H14 N1 O5 P1 RESIDUE PM4 61 CONECT O23 2 P24 H23 CONECT P24 4 O23 O26 O27 H24 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S1 H431 H432 CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41A H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H23 1 O23 CONECT H24 1 P24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET PM4 61 HETNAM PM4 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3, HETNAM 2 PM4 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIO HETNAM 3 PM4 ATE FORMUL PM4 C17 H33 N2 O7 P1 S1 RESIDUE PM5 64 CONECT O23 2 P24 H23 CONECT P24 4 O23 O26 O27 H24 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S1 H431 H432 CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41A H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT H23 1 O23 CONECT H24 1 P24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET PM5 64 HETNAM PM5 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3, HETNAM 2 PM5 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHI HETNAM 3 PM5 OATE FORMUL PM5 C18 H35 N2 O7 P1 S1 RESIDUE PM8 73 CONECT O23 2 P24 H23 CONECT P24 4 O23 O26 O27 H24 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S1 H431 H432 CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41A H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H23 1 O23 CONECT H24 1 P24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET PM8 73 HETNAM PM8 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3, HETNAM 2 PM8 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) DECANETHIO HETNAM 3 PM8 ATE FORMUL PM8 C21 H41 N2 O7 P1 S1 RESIDUE PMA 24 CONECT C1 3 C2 C3 C9 CONECT C2 3 C1 C6 C10 CONECT C3 3 C1 C5 H3 CONECT C4 3 C5 C6 C7 CONECT C5 3 C3 C4 C8 CONECT C6 3 C2 C4 H6 CONECT C7 3 C4 O5 O6 CONECT C8 3 C5 O7 O8 CONECT C9 3 C1 O1 O2 CONECT C10 3 C2 O3 O4 CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT O3 1 C10 CONECT O4 2 C10 HO4 CONECT O5 1 C7 CONECT O6 2 C7 HO6 CONECT O7 1 C8 CONECT O8 2 C8 HO8 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO8 1 O8 END HET PMA 24 HETNAM PMA PYROMELLITIC ACID FORMUL PMA C10 H6 O8 RESIDUE PMB 16 CONECT C1 3 C2 C6 S1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 HG CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 4 C1 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT HG 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 END HET PMB 16 HETNAM PMB PARA-MERCURY-BENZENESULFONIC ACID FORMUL PMB C6 H5 Hg1 O3 S1 RESIDUE PMC 22 CONECT C2 3 C3 N1 C CONECT C3 3 C2 CA C4 CONECT CA 4 C3 P1 HCA1 HCA2 CONECT P1 4 CA O3 O2 O1 CONECT O3 2 P1 HO3 CONECT O2 2 P1 HO2 CONECT O1 1 P1 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 N1 HC6 CONECT N1 2 C2 C6 CONECT C 3 C2 OC1 OC2 CONECT OC1 1 C CONECT OC2 2 C HC2O CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC2O 1 OC2 END HET PMC 22 HETNAM PMC 3-(PHOSPHONOMETHYL)PYRIDINE-2-CARBOXYLIC ACID FORMUL PMC C7 H8 N1 O5 P1 RESIDUE PMD 45 CONECT C2B 3 N1' N2' N3' CONECT C4B 3 C4 N3' N4' CONECT C4 3 C4B C8 N5' CONECT C6B 3 C7B C9B N5' CONECT C7B 3 C6B N8' H7'1 CONECT C8 3 C4 N1' N8' CONECT C9B 4 C6B N0' H9'1 H9'2 CONECT C0' 3 C1' C5' N0' CONECT C1' 3 C0' C2' H1'1 CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C0' C4' C6' CONECT C6' 3 C5' C6 H6'1 CONECT C6 3 C6' C7' H61 CONECT C7' 3 C6 C8' CC' CONECT C8' 3 C7' C9' H8'1 CONECT C9' 3 C8' CA' H9B CONECT CA' 3 C9' CB' H10' CONECT CB' 3 CA' CC' H11' CONECT CC' 3 C7' CB' N0' CONECT N1' 2 C2B C8 CONECT N2' 3 C2B HN21 HN22 CONECT N3' 2 C2B C4B CONECT N4' 3 C4B HN41 HN42 CONECT N5' 2 C4 C6B CONECT N8' 2 C7B C8 CONECT N0' 3 C9B C0' CC' CONECT H7'1 1 C7B CONECT H9'1 1 C9B CONECT H9'2 1 C9B CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT H61 1 C6 CONECT H8'1 1 C8' CONECT H9B 1 C9' CONECT H10' 1 CA' CONECT H11' 1 CB' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN41 1 N4' CONECT HN42 1 N4' END HET PMD 45 HETNAM PMD [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPIN HETNAM 2 PMD E FORMUL PMD C21 H17 N7 RESIDUE PME 39 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 C7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 HO6 CONECT C7 3 C2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C11 C18 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C10 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 C21 CONECT C21 4 O20 H211 H212 H213 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO6 1 O6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET PME 39 HETSYN PME ASPARTAME HETNAM PME N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER FORMUL PME C14 H18 N2 O5 RESIDUE PMG 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT N 3 C4A CA HN CONECT CA 4 N CB2 CB1 C CONECT CB2 4 CA HB21 HB22 HB23 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT HN 1 N CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT HXT 1 OXT END HET PMG 47 HETSYN PMG N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PMG N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN- HETNAM 2 PMG 4-YL}METHYL)-2-METHYL-L-GLUTAMIC ACID FORMUL PMG C14 H21 N2 O9 P1 RESIDUE PMH 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT N 3 C4A CA HN CONECT CA 3 N C CB CONECT C 3 CA O ND CONECT O 2 C HO CONECT ND 2 C OG CONECT OG 2 ND CB CONECT CB 3 CA OG HB CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT HN 1 N CONECT HO 1 O CONECT HB 1 CB END HET PMH 36 HETSYN PMH PMP-HYDROXYISOXAZOLE, PYRIDOXAMINE-5-PHOSPHATE-HYDROXYI HETSYN 2 PMH SOXAZOLE HETNAM PMH (5-HYDROXY-4-{[(3-HYDROXYISOXAZOL-4-YL)AMINO]METHYL}-6- HETNAM 2 PMH METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL PMH C11 H14 N3 O7 P1 RESIDUE PMI 26 CONECT O14 1 P10 CONECT P10 4 O14 O12 O13 C8' CONECT O12 2 P10 HO12 CONECT O13 2 P10 HO13 CONECT C8' 4 P10 C9' N11 C7' CONECT C9' 4 C8' C2' H9'1 H9'2 CONECT C2' 3 C9' C1' C3' CONECT N11 3 C8' H111 H112 CONECT C7' 4 C8' C1' H7'1 H7'2 CONECT C1' 3 C2' C7' C6' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C2' C4' H3' CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H111 1 N11 CONECT H112 1 N11 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' END HET PMI 26 HETSYN PMI 2-AMINOINDAN-2-PHOSPHONIC ACID HETNAM PMI (2-AMINO-2,3-DIHYDRO-1H-INDEN-2-YL)PHOSPHONIC ACID FORMUL PMI C9 H12 N1 O3 P1 RESIDUE PML 23 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 H72 CONECT H12 1 O12 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H72 1 O72 END HET PML 23 HETNAM PML PIMELIC ACID FORMUL PML C7 H12 O4 RESIDUE PMM 26 CONECT N5 2 C6 C4A CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 N5 C4 C8A CONECT C8A 3 N8 N1 C4A CONECT C9 4 C6 O10 H91 H92 CONECT O10 2 C9 PA CONECT PA 4 O10 O1P O2P O3P CONECT O1P 1 PA CONECT O2P 2 PA HOP2 CONECT O3P 2 PA HOP3 CONECT H7 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PMM 26 HETNAM PMM PTERIN-6-YL-METHYL-MONOPHOSPHATE FORMUL PMM C7 H8 N5 O5 P1 RESIDUE PMN 59 CONECT O16 2 C10 C15 CONECT O19 1 C5 CONECT O20 1 C1 CONECT O30 2 C25 HO30 CONECT O31 2 C23 HO31 CONECT O32 1 C21 CONECT O33 2 C21 HO33 CONECT N28 3 C1 C24 HN28 CONECT C1 3 O20 N28 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C9 C18 CONECT C5 3 O19 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 C13 C14 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 O16 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C15 H12 CONECT C13 4 C8 C12 H131 H132 CONECT C14 4 C8 C15 H141 H142 CONECT C15 4 O16 C12 C14 C17 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C21 3 O32 O33 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 O31 C22 C24 CONECT C24 3 N28 C23 C25 CONECT C25 3 O30 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO33 1 O33 CONECT HN28 1 N28 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H26 1 C26 CONECT H27 1 C27 END HET PMN 59 HETNAM PMN PLATENSIMYCIN FORMUL PMN C24 H27 N1 O7 RESIDUE PMO 41 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1' CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 O10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C7A C6 H71 CONECT O10 2 C5 C11 CONECT C11 4 O10 H111 H112 H113 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET PMO 41 HETSYN PMO PHOSPORIC ACID MONO-[3,4-DIHYDROXY-5-(5-METHOXY-BENZOIM HETSYN 2 PMO IDAZOL-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER HETNAM PMO N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHOXYBENZIMIDAZOLE FORMUL PMO C13 H17 N2 O8 P1 RESIDUE PMP 29 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT N4A 3 C4A HNA1 HNA2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HNA1 1 N4A CONECT HNA2 1 N4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PMP 29 HETSYN PMP PYRIDOXAMINE-5'-PHOSPHATE HETNAM PMP 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE FORMUL PMP C8 H13 N2 O5 P1 RESIDUE PMS 18 CONECT C 4 C1 S H1 H2A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 3 C O1S O2S CONECT O1S 1 S CONECT O2S 2 S HOS2 CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HOS2 1 O2S END HET PMS 18 HETNAM PMS BENZYLSULFINIC ACID FORMUL PMS C7 H8 O2 S1 RESIDUE PMT 69 CONECT O11 1 P' CONECT P' 4 O11 O12 O13 O7' CONECT O12 2 P' HP' CONECT O13 2 P' H4 CONECT O7' 2 P' C7' CONECT C7' 4 O7' C6' H7'1 H7'2 CONECT C6' 4 C7' C9' C8' C5' CONECT C9' 4 C6' H9'1 H9'2 H9'3 CONECT C8' 4 C6' H8'1 H8'2 H8'3 CONECT C5' 4 C6' O5' C4' H1 CONECT O5' 2 C5' H5' CONECT C4' 3 C5' O4' N3' CONECT O4' 1 C4' CONECT N3' 3 C4' C3' H3' CONECT C3' 4 N3' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 3 C2' O1' OP2 CONECT O1' 1 C1' CONECT OP2 2 C1' P CONECT P 4 OP2 OP1 OP3 O5B CONECT OP1 1 P CONECT OP3 2 P H3P CONECT O5B 2 P C5B CONECT C5B 4 O5B C4B H5'1 H5'' CONECT C4B 4 C5B O4B C3B H4' CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B H3 CONECT C2B 4 C3B O2' C1B H2' CONECT O2' 2 C2B H2 CONECT C1B 4 O4B C2B N1 H1' CONECT N1 3 C1B C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HP' 1 O12 CONECT H4 1 O13 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H1 1 C5' CONECT H5' 1 O5' CONECT H3' 1 N3' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3P 1 OP3 CONECT H5'1 1 C5B CONECT H5'' 1 C5B CONECT H4' 1 C4B CONECT H3B 1 C3B CONECT H3 1 O3' CONECT H2' 1 C2B CONECT H2 1 O2' CONECT H1' 1 C1B CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET PMT 69 HETSYN PMT 4'-PHOSPHOPANTOTHENOYL- CYTIDINE-5'-MONOPHOSPHATE HETNAM PMT PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-PYRIMI HETNAM 2 PMT DIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2- YLMETHOXY] HETNAM 3 PMT -HYDROXY-PHOSPHORYLOXY}-3-OXO-PROPYLCARBAMOYL)-3-HYDROX HETNAM 4 PMT Y-2,2- DIMETHYL-PROPYL] ESTER FORMUL PMT C18 H30 N4 O15 P2 RESIDUE PMY 144 CONECT NA 3 C1 HA1 HA2 CONECT C1 3 NA O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 NB C3 H2 CONECT NB 3 C2 HB1 HB2 CONECT C3 4 C2 NC H3E H3X CONECT NC 3 C3 C6 HNC CONECT ND 3 C4 HD1 HD2 CONECT C4 3 ND O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H5E H5X CONECT C6 4 NC C5 C7 H6 CONECT C7 3 C6 NE NG CONECT NE 2 C7 C8 CONECT C8 3 NE C9 NF CONECT NG 2 C7 C10 CONECT C10 3 NG C9 C12 CONECT C9 3 C8 C10 CA CONECT NF 3 C8 HF1 HF2 CONECT CA 4 C9 HAA HAB HAC CONECT C12 3 C10 O12 NH CONECT O12 1 C12 CONECT NH 3 C12 C13 HNH CONECT C13 4 NH C14 C30 H13 CONECT C14 4 C13 OH1 C27 H14 CONECT OH1 2 C14 HO1 CONECT C27 3 C14 NJ C28 CONECT NJ 2 C27 C29 CONECT C28 3 C27 NI H28 CONECT C29 3 NJ NI H29 CONECT NI 3 C28 C29 HNI CONECT C30 3 C13 O30 NK CONECT O30 1 C30 CONECT NK 3 C30 C31 HNK CONECT C31 4 NK CB C33 H31 CONECT CB 4 C31 HBA HBB HBC CONECT C33 4 C31 OH2 C34 H33 CONECT OH2 2 C33 HO2 CONECT C34 4 C33 CC C36 H34 CONECT CC 4 C34 HCA HCB HCC CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT NL 3 C36 C37 HNL CONECT C37 4 NL C38 C40 H37 CONECT C38 4 C37 OH3 CD H38 CONECT OH3 2 C38 HO3 CONECT CD 4 C38 HDA HDB HDC CONECT C40 3 C37 O40 NM CONECT O40 1 C40 CONECT NM 3 C40 C41 HNM CONECT C41 4 NM C42 H1E H1X CONECT C42 4 C41 C43 H2E H2X CONECT C43 3 C42 S43 NN CONECT S43 2 C43 C44 CONECT C44 3 S43 C45 H44 CONECT NN 2 C43 C45 CONECT C45 3 C44 NN C46 CONECT C46 3 C45 S46 NO CONECT S46 2 C46 C47 CONECT C47 3 S46 C48 H47 CONECT NO 2 C46 C48 CONECT C48 3 C47 NO C49 CONECT C49 3 C48 O49 NP CONECT O49 1 C49 CONECT NP 3 C49 C51 HNP CONECT C51 4 NP C52 H6E H6X CONECT C52 4 C51 C53 H7E H7X CONECT C53 4 C52 NQ H8E H8X CONECT NQ 3 C53 C54 HNQ CONECT CE 4 C54 HEA HEB HEC CONECT C54 4 NQ CE C56 H54 CONECT C56 3 C54 C57 C61 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 H60 CONECT C61 3 C56 C60 H61 CONECT HA1 1 NA CONECT HA2 1 NA CONECT H2 1 C2 CONECT HB1 1 NB CONECT HB2 1 NB CONECT H3E 1 C3 CONECT H3X 1 C3 CONECT HNC 1 NC CONECT HD1 1 ND CONECT HD2 1 ND CONECT H5E 1 C5 CONECT H5X 1 C5 CONECT H6 1 C6 CONECT HF1 1 NF CONECT HF2 1 NF CONECT HAA 1 CA CONECT HAB 1 CA CONECT HAC 1 CA CONECT HNH 1 NH CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO1 1 OH1 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HNI 1 NI CONECT HNK 1 NK CONECT H31 1 C31 CONECT HBA 1 CB CONECT HBB 1 CB CONECT HBC 1 CB CONECT H33 1 C33 CONECT HO2 1 OH2 CONECT H34 1 C34 CONECT HCA 1 CC CONECT HCB 1 CC CONECT HCC 1 CC CONECT HNL 1 NL CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO3 1 OH3 CONECT HDA 1 CD CONECT HDB 1 CD CONECT HDC 1 CD CONECT HNM 1 NM CONECT H1E 1 C41 CONECT H1X 1 C41 CONECT H2E 1 C42 CONECT H2X 1 C42 CONECT H44 1 C44 CONECT H47 1 C47 CONECT HNP 1 NP CONECT H6E 1 C51 CONECT H6X 1 C51 CONECT H7E 1 C52 CONECT H7X 1 C52 CONECT H8E 1 C53 CONECT H8X 1 C53 CONECT HNQ 1 NQ CONECT HEA 1 CE CONECT HEB 1 CE CONECT HEC 1 CE CONECT H54 1 C54 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H61 1 C61 END HET PMY 144 HETSYN PMY AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]-PROPYL]BLEO HETSYN 2 PMY MYCINAMIDE HETNAM PMY AGLYCON OF PEPLOMYCIN FORMUL PMY C48 H67 N17 O10 S2 RESIDUE PMZ 45 CONECT S5 2 C5 C7 CONECT N1 3 C6 C12 CA1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CA2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S5 C4 C6 CONECT C6 3 N1 C1 C5 CONECT C7 3 S5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N1 C7 C11 CONECT CA1 4 N1 CB1 HA11 HA12 CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 4 CB1 ND HG1 HG2 CONECT ND 3 CG CE1 CE2 CONECT CE1 4 ND HE11 HE12 HE13 CONECT CE2 4 ND HE21 HE22 HE23 CONECT CA2 3 C2 CB2 OB3 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT OB3 1 CA2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 END HET PMZ 45 HETSYN PMZ ACETYLPROMAZINE HETNAM PMZ 1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-E HETNAM 2 PMZ THANONE FORMUL PMZ C19 H22 N2 O1 S1 RESIDUE PN1 43 CONECT C8 3 C7 C9 H8 CONECT C5 3 C4 C7 C11 CONECT C6 4 C1 C12 C16 S1 CONECT N1 3 C3 C14 H1 CONECT C2 3 C12 O1 O2 CONECT N3 3 C12 C13 C15 CONECT C4 4 C5 C3 N2 H4 CONECT C1 4 C6 H1C1 H1C2 H1C3 CONECT C3 3 N1 C4 O3 CONECT C7 3 C8 C5 H7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 4 C6 C2 N3 H12 CONECT C13 4 N3 C14 S1 H13 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 N3 C14 O4 CONECT C16 4 C6 H161 H162 H163 CONECT N2 3 C4 H2N1 H2N2 CONECT O1 1 C2 CONECT O2 2 C2 H2 CONECT O3 1 C3 CONECT O4 1 C15 CONECT S1 2 C6 C13 CONECT H8 1 C8 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H2 1 O2 END HET PN1 43 HETNAM PN1 (2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DI HETNAM 2 PN1 METHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOX HETNAM 3 PN1 YLIC ACID FORMUL PN1 C16 H19 N3 O4 S1 RESIDUE PN2 53 CONECT CA 3 N C CB CONECT N 3 CA HN1 HN2 CONECT C 2 CA O CONECT O 1 C CONECT CB 4 CA O5 HCB1 HCB2 CONECT O5 2 CB P6 CONECT P6 4 O5 O7 O8 O9 CONECT O7 2 P6 HOP6 CONECT O8 1 P6 CONECT O9 2 P6 C12 CONECT C11 4 C12 C13 C14 C10 CONECT C12 4 O9 C11 H121 H122 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT C10 4 C11 O10 C9 H10 CONECT O10 2 C10 H10O CONECT C9 3 C10 O39 N8 CONECT O39 1 C9 CONECT N8 3 C9 C7 HN8 CONECT C7 4 N8 C42 H71 H72 CONECT C42 4 C7 C43 H421 H422 CONECT C43 3 C42 O44 N4 CONECT O44 1 C43 CONECT N4 3 C43 C3 HN4 CONECT C3 4 N4 C47 H31 H2 CONECT C47 4 C3 S1 H471 H472 CONECT S1 2 C47 HS CONECT HN1 1 N CONECT HN2 1 N CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HOP6 1 O7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H10 1 C10 CONECT H10O 1 O10 CONECT HN8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HN4 1 N4 CONECT H31 1 C3 CONECT H2 1 C3 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HS 1 S1 END HET PN2 53 HETSYN PN2 2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-ETHYLCARBA HETSYN 2 PN2 MOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-PROPIONIC ACI HETSYN 3 PN2 D HETNAM PN2 4'-(3-AMINOPROPIONIC) PHOSPHOPANTETHEINE FORMUL PN2 C14 H26 N3 O8 P1 S1 RESIDUE PNA 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C10 O7 O8 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 N1 CONECT O8 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET PNA 36 HETNAM PNA 4'-NITROPHENYL-ALPHA-D-MANNOPYRANOSIDE FORMUL PNA C12 H15 N1 O8 RESIDUE PNB 41 CONECT N1 3 O4 O5 C4 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N1 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O1 H71 H72 CONECT O1 2 C7 P1 CONECT P1 4 O1 O2 O3 C8 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT C8 4 P1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O6 N2 CONECT O6 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 3 C12 O7 O8 CONECT O7 1 C13 CONECT O8 2 C13 HO8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO3 1 O3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO8 1 O8 END HET PNB 41 HETNAM PNB 4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE FORMUL PNB C13 H17 N2 O8 P1 RESIDUE PNC 40 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N3 H71 H72 CONECT C8 4 C9 C14 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT C14 3 C8 N3 O2 CONECT N1 3 C4 O4 O5 CONECT N2 3 C11 C12 HN2 CONECT N3 3 C7 C14 HN3 CONECT O2 1 C14 CONECT O4 1 N1 CONECT O5 1 N1 CONECT O6 1 C11 CONECT O7 1 C13 CONECT O8 2 C13 HO8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO8 1 O8 END HET PNC 40 HETNAM PNC PARA-NITROBENZYL GLUTARYL GLYCINIC ACID FORMUL PNC C14 H17 N3 O6 RESIDUE PND 18 CONECT N1 3 N2 HN11 HN12 CONECT C1 3 N2 C2 C6 CONECT N2 3 N1 C1 HN2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O3 O4 CONECT O3 1 N4 CONECT O4 1 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET PND 18 HETNAM PND P-NITROPHENYLHYDRAZINE FORMUL PND C6 H7 N3 O2 RESIDUE PNE 41 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 P1 C1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT C8 4 P1 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 HN2 CONECT O6 1 C11 CONECT C12 4 N2 C1L C13 H12 CONECT C1L 4 C12 H1L1 H1L2 H1L3 CONECT C13 3 C12 O7 O8 CONECT O7 1 C13 CONECT O8 2 C13 HO8 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 HC6 CONECT C4 3 C5 C3 N1 CONECT C5 3 C6 C4 HC5 CONECT C3 3 C2 C4 HC3 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT HO2 1 O2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H1L1 1 C1L CONECT H1L2 1 C1L CONECT H1L3 1 C1L CONECT HO8 1 O8 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC3 1 C3 END HET PNE 41 HETNAM PNE PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE FORMUL PNE C13 H17 N2 O8 P1 RESIDUE PNF 50 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 C1 P1 CONECT O2 2 P1 HO21 CONECT O3 1 P1 CONECT C8 4 P1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 HN21 CONECT O6 1 C11 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O7 O8 CONECT O7 1 C17 CONECT O8 2 C17 HO81 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT HO21 1 O2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN21 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO81 1 O8 END HET PNF 50 HETNAM PNF 6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMIN HETNAM 2 PNF O}-HEXANOIC ACID FORMUL PNF C16 H23 N2 O8 P1 RESIDUE PNG 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C10 O7 O8 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 N1 CONECT O8 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET PNG 36 HETNAM PNG 4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE FORMUL PNG C12 H15 N1 O8 RESIDUE PNI 89 CONECT NI 4 NA NB NC ND CONECT NA 3 NI C1A C4A CONECT C1A 3 NA C2A C5D CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 NA C3A C5A CONECT C5A 3 C4A C6A C1B CONECT C6A 3 C5A C7A C0A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A NPA H8A CONECT NPA 3 C8A C9A CMA CONECT C9A 3 NPA C0A H9A CONECT C0A 3 C6A C9A H0A CONECT CMA 4 NPA HMA1 HMA2 HMA3 CONECT NB 3 NI C1B C4B CONECT C1B 3 C5A NB C2B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 NB C3B C5B CONECT C5B 3 C4B C6B C1C CONECT C6B 3 C5B C7B C0B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B NPB H8B CONECT NPB 3 C8B C9B CMB CONECT C9B 3 NPB C0B H9B CONECT C0B 3 C6B C9B H0B CONECT CMB 4 NPB HMB1 HMB2 HMB3 CONECT NC 3 NI C1C C4C CONECT C1C 3 C5B NC C2C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 NC C3C C5C CONECT C5C 3 C4C C6C C1D CONECT C6C 3 C5C C7C C0C CONECT C7C 3 C6C C8C H7C CONECT C8C 3 C7C NPC H8C CONECT NPC 3 C8C C9C CMC CONECT C9C 3 NPC C0C H9C CONECT C0C 3 C6C C9C H0C CONECT CMC 4 NPC HMC1 HMC2 HMC3 CONECT ND 3 NI C1D C4D CONECT C1D 3 C5C ND C2D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 ND C3D C5D CONECT C5D 3 C1A C4D C6D CONECT C6D 3 C5D C7D C0D CONECT C7D 3 C6D C8D H7D CONECT C8D 3 C7D NPD H8D CONECT C9D 3 C0D NPD H9D CONECT C0D 3 C6D C9D H0D CONECT CMD 4 NPD HMD1 HMD2 HMD3 CONECT NPD 3 C8D C9D CMD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H0A 1 C0A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H9B 1 C9B CONECT H0B 1 C0B CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H7C 1 C7C CONECT H8C 1 C8C CONECT H9C 1 C9C CONECT H0C 1 C0C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H7D 1 C7D CONECT H8D 1 C8D CONECT H9D 1 C9D CONECT H0D 1 C0D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD END HET PNI 89 HETNAM PNI TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL FORMUL PNI C44 H36 N8 Ni1 RESIDUE PNL 10 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET PNL 10 HETNAM PNL PROPANAL FORMUL PNL C3 H6 O1 RESIDUE PNM 43 CONECT O8 1 C7 CONECT C7 3 O8 C6 HC7 CONECT N4 3 C3 C5 H4 CONECT C3 4 N4 C11 C2 HC3 CONECT C11 3 C3 O13 O12 CONECT O13 2 C11 HXT CONECT O12 1 C11 CONECT C2 4 C3 C10 C9 S1 CONECT C10 4 C2 H101 H102 H103 CONECT C9 4 C2 HC91 HC92 HC93 CONECT S1 2 C2 C5 CONECT C5 4 N4 S1 C6 HC5 CONECT C6 4 C7 C5 N14 HC6 CONECT N14 3 C6 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT HC7 1 C7 CONECT H4 1 N4 CONECT HC3 1 C3 CONECT HXT 1 O13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET PNM 43 HETNAM PNM OPEN FORM - PENICILLIN G FORMUL PNM C16 H20 N2 O4 S1 RESIDUE PNN 41 CONECT O8 1 C7 CONECT C7 3 O8 N4 C6 CONECT N4 3 C7 C3 C5 CONECT C3 4 N4 C11 C2 HC3 CONECT C11 3 C3 O13 O12 CONECT O13 2 C11 HXT CONECT O12 1 C11 CONECT C2 4 C3 C10 C9 S1 CONECT C10 4 C2 H101 H102 H103 CONECT C9 4 C2 HC91 HC92 HC93 CONECT S1 2 C2 C5 CONECT C5 4 N4 S1 C6 HC5 CONECT C6 4 C7 C5 N14 HC6 CONECT N14 3 C6 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT HC3 1 C3 CONECT HXT 1 O13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET PNN 41 HETNAM PNN PENICILLIN G FORMUL PNN C16 H18 N2 O4 S1 RESIDUE PNO 11 CONECT N1 3 P1 HN1 HN2 CONECT P1 4 N1 O1 O2 C1 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT C1 4 P1 H1 H2 H3 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 END HET PNO 11 HETNAM PNO P-METHYL AMINOPHOSPHINIC ACID FORMUL PNO C1 H6 N1 O2 P1 RESIDUE PNP 22 CONECT C1 3 C2 C6 O1P CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CM 4 P HM1 HM2 HM3 CONECT N 3 C4 O1N O2N CONECT O1N 1 N CONECT O2N 1 N CONECT P 4 CM O1P O2P O3P CONECT O1P 2 C1 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HOP3 1 O3P END HET PNP 22 HETSYN PNP 4-NITROPHENYL HYDROGEN METHYLPHOSPHONATE HETNAM PNP METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER FORMUL PNP C7 H8 N1 O5 P1 RESIDUE PNQ 36 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 HNA1 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT N4 3 C4 O4A O4B CONECT O4A 1 N4 CONECT O4B 1 N4 CONECT HOB2 1 OB2 CONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET PNQ 36 HETNAM PNQ P-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI HETNAM 2 PNQ DE FORMUL PNQ C8 H11 Be1 F3 N2 O9 P2 RESIDUE PNS 45 CONECT O23 2 P24 HOP1 CONECT P24 4 O23 O25 O26 O27 CONECT O25 2 P24 HOP2 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H282 H281 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H303 H302 H301 CONECT C31 4 C29 H313 H312 H311 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H372 H371 CONECT C38 4 C37 C39 H382 H381 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 H422 H421 CONECT C43 4 C42 S44 H431 H432 CONECT S44 2 C43 H44 CONECT HOP1 1 O23 CONECT HOP2 1 O25 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H313 1 C31 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H41 1 N41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 S44 END HET PNS 45 HETNAM PNS 4'-PHOSPHOPANTETHEINE FORMUL PNS C11 H23 N2 O7 P1 S1 RESIDUE PNT 49 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 O1 H71 H72 CONECT C8 4 C7 C10 H81 H82 CONECT C9 3 C4 N1 N2 CONECT C10 4 C8 C8' H101 H102 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C9' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C8' O1' H7'1 H7'2 CONECT C8' 4 C10 C7' H8'1 H8'2 CONECT C9' 3 C4' N1' N2' CONECT O1 2 C1 C7 CONECT O1' 2 C1' C7' CONECT N1 2 C9 HN1 CONECT N2 3 C9 HN2 HN3 CONECT N1' 2 C9' HN'1 CONECT N2' 3 C9' HN'2 HN'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N2 CONECT HN'1 1 N1' CONECT HN'2 1 N2' CONECT HN'3 1 N2' END HET PNT 49 HETNAM PNT 1,3-BIS(4-AMIDINOPHENOXY)PENTANE FORMUL PNT C19 H24 N4 O2 RESIDUE PNU 31 CONECT C1 3 N2 N6 S17 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N18 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 N6 CL19 CONECT N6 2 C1 C5 CONECT C7 3 C8 C12 O14 CONECT C8 3 C7 N9 HC8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 C16 CONECT C11 3 C10 C12 H11C CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 C15 H13C CONECT O14 2 C7 C15 CONECT C15 3 C13 O14 H15C CONECT C16 4 C10 S17 C21 H16C CONECT S17 2 C1 C16 CONECT N18 3 C3 H181 H182 CONECT CL19 1 C5 CONECT C21 4 C16 H211 H212 H213 CONECT HC4 1 C4 CONECT HC8 1 C8 CONECT H11C 1 C11 CONECT H13C 1 C13 CONECT H15C 1 C15 CONECT H16C 1 C16 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET PNU 31 HETNAM PNU 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PY HETNAM 2 PNU RIMIDIN-4-YLAMINE FORMUL PNU C13 H11 Cl1 N4 O1 S1 RESIDUE PNV 42 CONECT C24 3 C23 C19 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C24 C20 O1 CONECT O1 2 C19 C2 CONECT C2 4 O1 C3 H21A H22A CONECT C3 3 C2 O18 N4 CONECT O18 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 C8 H5 CONECT C6 3 C5 O17 N7 CONECT O17 1 C6 CONECT C8 4 C5 N7 S11 H8 CONECT N7 3 C6 C8 C9 CONECT S11 2 C8 C10 CONECT C10 4 S11 C12 C15 C9 CONECT C12 4 C10 H121 H122 H123 CONECT C15 4 C10 H151 H152 H153 CONECT C9 4 N7 C10 C13 H9 CONECT C13 3 C9 O14 O16 CONECT O14 2 C13 H14 CONECT O16 1 C13 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H9 1 C9 CONECT H14 1 O14 END HET PNV 42 HETSYN PNV PENICILLIN V HETNAM PNV (2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4- HETNAM 2 PNV THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID FORMUL PNV C16 H18 N2 O5 S1 RESIDUE PNX 38 CONECT CAA 4 CAM HAA1 HAA2 HAA3 CONECT CAM 3 CAA OAD CAJ CONECT OAD 1 CAM CONECT CAJ 4 CAM CAH HAJ1 HAJ2 CONECT CAH 4 CAJ CAI HAH1 HAH2 CONECT CAI 4 CAH CAK HAI1 HAI2 CONECT CAK 4 CAI N1 HAK1 HAK2 CONECT N1 3 CAK C6 C2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 CAB C8 CONECT CAB 4 N7 HAB1 HAB2 HAB3 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 3 C4 CAC C2 CONECT CAC 4 N3 HAC1 HAC2 HAC3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H8 1 C8 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC END HET PNX 38 HETSYN PNX PENTOXIFYLLINE HETNAM PNX 3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-D HETNAM 2 PNX IONE FORMUL PNX C13 H18 N4 O3 RESIDUE PNZ 19 CONECT C6 3 C7 C5 N10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 C3 CONECT C4 3 C9 C5 H4 CONECT C5 3 C6 C4 H5 CONECT N2 3 C3 H2N1 H2N2 CONECT C3 4 C9 N2 H3C1 H3C2 CONECT N10 3 C6 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET PNZ 19 HETNAM PNZ P-NITRO-BENZYLAMINE FORMUL PNZ C7 H8 N2 O2 RESIDUE PO0 26 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 4 CA CM HC1 HC2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET PO0 26 HETNAM PO0 1-BENZYL-(R)-PROPYLAMINE FORMUL PO0 C10 H15 N1 RESIDUE PO1 58 CONECT C1 3 C2 O3 C6 CONECT C2 3 C1 C3 O4 CONECT O2 1 S1 CONECT S1 4 O2 O1 N1 O3 CONECT O1 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT O3 2 C1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT O4 2 C2 C7 CONECT C7 4 O4 H71 H72 H73 CONECT C8 4 C4 C9 C12 H8 CONECT C9 4 C8 C10 C15 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C5 C10 H111 H112 CONECT C12 4 C8 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C9 C14 C19 H15 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 C18 O5 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT O5 2 C17 S2 CONECT S2 4 O5 O6 O7 N2 CONECT O6 1 S2 CONECT O7 1 S2 CONECT N2 3 S2 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PO1 58 HETNAM PO1 (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10) HETNAM 2 PO1 -TRIENE-3,17-DIYL DISULFAMATE FORMUL PO1 C19 H28 N2 O7 S2 RESIDUE PO2 3 CONECT P 2 O1 O2 CONECT O1 1 P CONECT O2 1 P END HET PO2 3 HETNAM PO2 HYPOPHOSPHITE FORMUL PO2 O2 P1 1- RESIDUE PO3 4 CONECT P 3 O1 O2 O3 CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P END HET PO3 4 HETNAM PO3 PHOSPHITE ION FORMUL PO3 O3 P1 3- RESIDUE PO4 5 CONECT P 4 O1 O2 O3 O4 CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P CONECT O4 1 P END HET PO4 5 HETNAM PO4 PHOSPHATE ION FORMUL PO4 O4 P1 3- RESIDUE POA 12 CONECT C1 4 C2 P H11 H12 CONECT C2 3 C1 O2 H2 CONECT O2 1 C2 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT P 4 C1 O1P O2P O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET POA 12 HETNAM POA PHOSPHONOACETALDEHYDE FORMUL POA C2 H5 O4 P1 RESIDUE POB 32 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 O2P H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT O2P 2 C2 P1 CONECT P1 4 O2P O1P O3P C1' CONECT O1P 1 P1 CONECT O3P 2 P1 P2 CONECT P2 4 O3P O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT C1' 4 P1 N1' C2' H1' CONECT N1' 3 C1' HN11 HN12 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT H1' 1 C1' CONECT HN11 1 N1' CONECT HN12 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET POB 32 HETNAM POB 2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHINOYLOXY]-BUTYRIC AC HETNAM 2 POB ID FORMUL POB C6 H15 N1 O8 P2 RESIDUE POC 26 CONECT P1 4 O3 O4 O5 O6 CONECT O3 2 P1 HO3 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 C4 CONECT C4 4 O6 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 4 C5 C6 C7 C8 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 H81 H82 H83 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET POC 26 HETNAM POC PHOSPHOCHOLINE FORMUL POC C5 H15 N1 O4 P1 1+ RESIDUE POD 52 CONECT O5 1 C13 CONECT C13 3 O5 O4 C10 CONECT O4 2 C13 C12 CONECT C10 4 C13 C9 C11 H10 CONECT C9 4 C10 C12 C8 H9 CONECT C12 4 O4 C9 H121 H122 CONECT C11 4 C10 C5 C14 H11 CONECT C5 3 C11 C6 C4 CONECT C6 3 C5 C8 C7 CONECT C8 4 C9 C6 O3 H8 CONECT O3 2 C8 HO3 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 O2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C5 C3 H4 CONECT O2 2 C2 C1 CONECT C1 4 O2 O1 H11A H12 CONECT O1 2 C3 C1 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O6 C17 CONECT O6 2 C16 C20 CONECT C20 4 O6 H201 H202 H203 CONECT C17 3 C16 O7 C18 CONECT O7 2 C17 C21 CONECT C21 4 O7 H211 H212 H213 CONECT C18 3 C17 C19 O8 CONECT C19 3 C14 C18 H19 CONECT O8 2 C18 C22 CONECT C22 4 O8 H221 H222 H223 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET POD 52 HETSYN POD PODOPHYLLOTOXIN HETNAM POD 9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDR HETNAM 2 POD OFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONE FORMUL POD C22 H22 O8 RESIDUE POG 73 CONECT OH 2 C2 HOH CONECT C2 4 OH C1 C3 H2 CONECT C1 4 C2 H11 H12A H13 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C5 CONECT C5 4 O2 C15 C16 H5 CONECT O1 2 C4 HO1 CONECT C4 4 O1 C6 H41 H42 CONECT C6 4 C4 O3 C21 H6 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H71 H72 CONECT C8 4 C7 O4 C20 H8 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H91 H92 CONECT C10 4 C9 O5 C19 H10 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 C18 H12 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 O7 C17 H14 CONECT O7 2 C14 C15 CONECT C15 4 C5 O7 H151 H152 CONECT C16 4 C5 H161 H162 H163 CONECT C17 4 C14 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C8 H201 H202 H203 CONECT C21 4 C6 H211 H212 H213 CONECT HOH 1 OH CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET POG 73 HETSYN POG POLYPROPYLENE GLYCOL, HEPTAPROPYLENE GLYCOL HETNAM POG (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAH HETNAM 2 POG ENICOSANE-1,20-DIOL FORMUL POG C21 H44 O8 RESIDUE POH 108 CONECT CX3 4 CXD NXT H51 H112 CONECT C2A 3 C3A C1A H11 CONECT C71 3 C81 CXD CHB CONECT C81 3 C71 C91 H31 CONECT C91 4 C81 NXT H41 H192 CONECT CXN 4 NXT H811 H821 H831 CONECT C3A 3 C2A C4A H21 CONECT C4A 3 C3A NA CHB CONECT C1A 3 C2A NA CHA CONECT CXD 4 CX3 C71 H61 H0 CONECT NXT 3 CX3 C91 CXN CONECT NA 3 C4A C1A H71 CONECT NB 2 C1B C4B CONECT NC 3 C1C C4C H73 CONECT ND 2 C1D C4D CONECT CHB 3 C71 C4A C1B CONECT C1B 3 NB CHB C2B CONECT CX4 4 CXE NXU H52 H211 CONECT C2B 3 C1B C3B H12 CONECT C72 4 C82 CXE CHC H272 CONECT C82 4 C72 C92 H32 H281 CONECT C92 4 C82 NXU H42 H291 CONECT CXO 4 NXU H812 H822 H832 CONECT C3B 3 C2B C4B H22 CONECT C4B 3 NB C3B CHC CONECT CXE 4 CX4 C72 H62 H1 CONECT NXU 3 CX4 C92 CXO CONECT CHC 3 C72 C4B C1C CONECT C1C 3 NC CHC C2C CONECT CX5 4 CXF NXV H53 H311 CONECT C2C 3 C1C C3C H13 CONECT C73 4 C83 CXF CHD H373 CONECT C83 4 C73 C93 H33 H381 CONECT C93 4 C83 NXV H43 H391 CONECT CXP 4 NXV H813 H823 H833 CONECT C3C 3 C2C C4C H23 CONECT C4C 3 NC C3C CHD CONECT CXF 4 CX5 C73 H63 H2 CONECT NXV 3 CX5 C93 CXP CONECT CHD 3 C73 C4C C1D CONECT C1D 3 ND CHD C2D CONECT CX6 4 CXG NXW H54 H411 CONECT C2D 3 C1D C3D H14 CONECT C74 4 C84 CXG CHA H474 CONECT C84 4 C74 C94 H34 H481 CONECT C94 4 C84 NXW H44 H491 CONECT CXQ 4 NXW H814 H824 H834 CONECT C3D 3 C2D C4D H24 CONECT C4D 3 ND C3D CHA CONECT CXG 4 CX6 C74 H64 H3 CONECT CHA 3 C1A C74 C4D CONECT NXW 3 CX6 C94 CXQ CONECT H51 1 CX3 CONECT H112 1 CX3 CONECT H11 1 C2A CONECT H31 1 C81 CONECT H41 1 C91 CONECT H192 1 C91 CONECT H811 1 CXN CONECT H821 1 CXN CONECT H831 1 CXN CONECT H21 1 C3A CONECT H61 1 CXD CONECT H0 1 CXD CONECT H71 1 NA CONECT H73 1 NC CONECT H52 1 CX4 CONECT H211 1 CX4 CONECT H12 1 C2B CONECT H272 1 C72 CONECT H32 1 C82 CONECT H281 1 C82 CONECT H42 1 C92 CONECT H291 1 C92 CONECT H812 1 CXO CONECT H822 1 CXO CONECT H832 1 CXO CONECT H22 1 C3B CONECT H62 1 CXE CONECT H1 1 CXE CONECT H53 1 CX5 CONECT H311 1 CX5 CONECT H13 1 C2C CONECT H373 1 C73 CONECT H33 1 C83 CONECT H381 1 C83 CONECT H43 1 C93 CONECT H391 1 C93 CONECT H813 1 CXP CONECT H823 1 CXP CONECT H833 1 CXP CONECT H23 1 C3C CONECT H63 1 CXF CONECT H2 1 CXF CONECT H54 1 CX6 CONECT H411 1 CX6 CONECT H14 1 C2D CONECT H474 1 C74 CONECT H34 1 C84 CONECT H481 1 C84 CONECT H44 1 C94 CONECT H491 1 C94 CONECT H814 1 CXQ CONECT H824 1 CXQ CONECT H834 1 CXQ CONECT H24 1 C3D CONECT H64 1 CXG CONECT H3 1 CXG END HET POH 108 HETNAM POH 5,10,15,20-TETRA-(4-N-METHYLPYRIDYL) PORPHINE FORMUL POH C44 H56 N8 RESIDUE POI 51 CONECT CM 4 CT HM1 HM2 HM3 CONECT CT 3 CM OT N CONECT OT 1 CT CONECT N 3 CT CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OA OB CONECT OA 2 C HOA CONECT OB 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG N4 HD1 HD2 CONECT N4 3 CD C4A HN4 CONECT C4A 4 N4 C4 H4A1 H4A2 CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT OP4 2 C5A P CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN 1 N CONECT HA 1 CA CONECT HOA 1 OA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HN4 1 N4 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 END HET POI 51 HETNAM POI N~2~-ACETYL-N~5~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY) HETNAM 2 POI METHYL]PYRIDIN-4-YL}METHYL)-L-ORNITHINE FORMUL POI C15 H24 N3 O8 P1 RESIDUE POL 12 CONECT O 2 C1 HO CONECT C1 4 O C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT HO 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET POL 12 HETSYN POL 1-PROPONOL HETNAM POL N-PROPANOL FORMUL POL C3 H8 O1 RESIDUE POM 19 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD OG CONECT CD 4 N CG CD1 HD CONECT OG 1 CG CONECT CD1 4 CD HD11 HD12 HD13 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 CD CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET POM 19 HETNAM POM CIS-5-METHYL-4-OXOPROLINE FORMUL POM C6 H9 N1 O3 RESIDUE PON 12 CONECT P1 4 O1 O2 O3 O4 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 P2 CONECT O4 1 P1 CONECT P2 4 O3 O5 O6 N7 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT N7 2 P2 H7 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT H7 1 N7 END HET PON 12 HETNAM PON IMIDO DIPHOSPHATE FORMUL PON H3 N1 O6 P2 2- RESIDUE POO 76 CONECT C28 4 C29 C26 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 N3 H301 H302 CONECT N3 3 C30 C31 C27 CONECT C31 4 N3 H311 H312 H313 CONECT C27 4 N3 C26 H271 H272 CONECT C26 4 C28 C27 C25 H26 CONECT C25 4 C26 N2 H251 H252 CONECT N2 3 C25 C24 C23 CONECT C24 4 N2 H241 H242 H243 CONECT C23 3 N2 O3 C22 CONECT O3 1 C23 CONECT C22 4 C23 N1 H221 H222 CONECT N1 3 C22 C1 C9 CONECT C1 3 N1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C8 C4 CONECT C8 3 C5 O2 O1 CONECT O2 1 C8 CONECT O1 2 C8 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C16 C9 CONECT C16 4 C7 C17 C18 H16 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 C21 H201 H202 CONECT C21 4 C20 C19 H211 H212 CONECT C19 4 C21 C18 H191 H192 CONECT C18 4 C16 C19 H181 H182 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H26 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET POO 76 HETNAM POO 3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYLPIPERIDIN-3-YL)METHY HETNAM 2 POO L]AMINO}-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC AC HETNAM 3 POO ID FORMUL POO C31 H39 N3 O3 RESIDUE POP 11 CONECT P1 4 O1 O2 O3 O CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O 2 P1 P2 CONECT P2 4 O O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT HO2 1 O2 CONECT HO5 1 O5 END HET POP 11 HETNAM POP PYROPHOSPHATE 2- FORMUL POP H2 O7 P2 2- RESIDUE POQ 72 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O11 H2 CONECT C3 4 C2 O3 C4 H8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H7 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O31 H61 H62 CONECT P1 4 O11 O12 O13 O14 CONECT O11 2 C2 P1 CONECT O12 1 P1 CONECT O13 2 P1 H13 CONECT O14 2 P1 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT P3 4 O31 O32 O33 O34 CONECT O31 2 C6 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 C6B CONECT O34 1 P3 CONECT C1B 4 O1B C2B O5B H1B CONECT O1B 2 C1B H3 CONECT C2B 4 C1B C3B O21 H2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B H4 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B H6 CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C6B 4 O33 C5B H6B1 H6B2 CONECT P2 4 O21 O22 O23 O24 CONECT O21 2 C2B P2 CONECT O22 2 P2 H22 CONECT O23 1 P2 CONECT O24 2 P2 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H8 1 C3 CONECT HO3 1 O3 CONECT H7 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H32 1 O32 CONECT H1B 1 C1B CONECT H3 1 O1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4 1 O3B CONECT H4B 1 C4B CONECT H6 1 O4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H22 1 O22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET POQ 72 HETNAM POQ BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6-TRIHY HETNAM 2 POQ DROXY-TETRAHYDRO-2H-PYRAN-2-YL)METHYL) HYDROGEN PHOSPHA HETNAM 3 POQ TE FORMUL POQ C16 H33 O20 P3 RESIDUE POR 37 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 CHB NA C3A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 CHC NB C3B CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 CHD NC C3C CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 CHA ND C3D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H2D 1 C2D CONECT H3D 1 C3D END HET POR 37 HETNAM POR PORPHYRIN FE(III) FORMUL POR C20 H12 Fe1 N4 RESIDUE POS 70 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 C18 HN7 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 O20 C21 H19 CONECT O20 2 C19 H20 CONECT C21 4 C19 N22 H211 H212 CONECT N22 3 C21 C23 HN2 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 N30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT N30 3 C25 C31 HN3 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 3 C31 C34 C37 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N36 H35 CONECT N36 2 C35 C38 CONECT C37 3 C33 C38 H37 CONECT C38 3 N36 C37 H38 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN7 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN2 1 N22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN3 1 N30 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 END HET POS 70 HETNAM POS 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDIN HETNAM 2 POS YLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL FORMUL POS C27 H32 N4 O6 S1 RESIDUE POT 32 CONECT P 4 C1 O1 O2 CL1 CONECT C1 4 P H11A H12 H13 CONECT O1 1 P CONECT O2 2 P C2 CONECT C2 4 O2 C3 C5 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C2 O3 H51 H52 CONECT O3 2 C5 C10 CONECT C6 3 C7 C11 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 O3 C9 C11 CONECT C11 3 C6 C10 H11 CONECT CL1 1 P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H11 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET POT 32 HETSYN POT (RP,SP)-O-(2S)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACI HETSYN 2 POT D CHLORIDE HETNAM POT (1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE FORMUL POT C11 H16 Cl1 O3 P1 RESIDUE PP1 40 CONECT N1 3 C4 N8 C28 CONECT C2 3 N3 N7 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N1 N3 C5 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N7 N10 CONECT N7 2 C2 C6 CONECT N8 2 N1 C9 CONECT C9 3 C5 N8 C11 CONECT N10 3 C6 H101 H102 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 HC12 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C13 C15 C24 CONECT C15 3 C14 C16 HC15 CONECT C16 3 C11 C15 HC16 CONECT C24 4 C14 H241 H242 H243 CONECT C28 4 N1 C29 C33 C37 CONECT C29 4 C28 H291 H292 H293 CONECT C33 4 C28 H331 H332 H333 CONECT C37 4 C28 H371 H372 H373 CONECT HC2 1 C2 CONECT H101 1 N10 CONECT H102 1 N10 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC15 1 C15 CONECT HC16 1 C16 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET PP1 40 HETNAM PP1 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLA HETNAM 2 PP1 MINE FORMUL PP1 C16 H19 N5 RESIDUE PP2 38 CONECT C1 3 N2 C6 N10 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 H11 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N25 CONECT C6 3 C1 C5 C8 CONECT C8 3 C6 N9 C11 CONECT N9 3 C8 N10 H1 CONECT N10 3 C1 N9 C22 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C22 4 N10 C23 C24 C25 CONECT C23 4 C22 H31 H32 H33 CONECT C24 4 C22 H41 H42 H43 CONECT C25 4 C22 H51 H52 H53 CONECT N25 3 C5 H2 H3 CONECT CL 1 C14 CONECT H11 1 C3 CONECT H1 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H41 1 C24 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H51 1 C25 CONECT H52 1 C25 CONECT H53 1 C25 CONECT H2 1 N25 CONECT H3 1 N25 END HET PP2 38 HETNAM PP2 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRI HETNAM 2 PP2 MIDIN-4-YLAMINE FORMUL PP2 C15 H17 Cl1 N5 1+ RESIDUE PP3 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PP3 38 HETSYN PP3 PYRIDOXYL-ALANINE-5-PHOSPHATE; VITAMIN B6 COMPLEXED WIT HETSYN 2 PP3 H ALANINE HETNAM PP3 ALANYL-PYRIDOXAL-5'-PHOSPHATE FORMUL PP3 C11 H17 N2 O7 P1 RESIDUE PP4 70 CONECT OI 1 C12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C12 3 OI NV H12 CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C13 NL P H14 CONECT NV 3 C12 CAV HNV CONECT CAV 4 NV CV CBV HAV CONECT CV 3 CAV OV NL CONECT OV 1 CV CONECT CBV 4 CAV CV1 CV2 HBV CONECT CV1 4 CBV HV11 HV12 HV13 CONECT CV2 4 CBV HV21 HV22 HV23 CONECT NL 3 C14 CV HNL CONECT P 4 C14 O OH OP CONECT O 1 P CONECT OH 1 P CONECT CA 4 CB C OP HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA OS OE CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA CONECT OS 2 C CS CONECT OE 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HNV 1 NV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV13 1 CV1 CONECT HV21 1 CV2 CONECT HV22 1 CV2 CONECT HV23 1 CV2 CONECT HNL 1 NL CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET PP4 70 HETNAM PP4 METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL) HETNAM 2 PP4 ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE FORMUL PP4 C28 H32 N2 O7 P1 1- RESIDUE PP5 70 CONECT OI 1 C12 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C1 C12 H111 H112 CONECT C12 3 OI C11 NV CONECT C14 4 NL P H141 H142 CONECT NV 3 C12 CAV HNV CONECT CAV 4 NV CV CBV HAV CONECT CV 3 CAV OV NL CONECT OV 1 CV CONECT CBV 4 CAV CV1 CV2 HBV CONECT CV1 4 CBV HV11 HV12 HV13 CONECT CV2 4 CBV HV21 HV22 HV23 CONECT NL 3 C14 CV HNL CONECT P 4 C14 O OH OP CONECT O 1 P CONECT OH 1 P CONECT CA 4 CB C OP HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA OS OE CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA CONECT OS 2 C CS CONECT OE 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HNV 1 NV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV13 1 CV1 CONECT HV21 1 CV2 CONECT HV22 1 CV2 CONECT HV23 1 CV2 CONECT HNL 1 NL CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET PP5 70 HETNAM PP5 METHYL (2S)-[1-((N-(NAPHTHALENEACETYL))-L-VALYL)AMINOME HETNAM 2 PP5 THYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE FORMUL PP5 C28 H32 N2 O7 P1 1- RESIDUE PP6 71 CONECT OI 1 C12 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C1 C12 H111 H112 CONECT C12 3 OI C11 NV CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C13 NL P H14 CONECT NV 3 C12 CAV HNV CONECT CAV 4 NV CV CBV HAV CONECT CV 3 CAV OV NL CONECT OV 1 CV CONECT CBV 4 CAV CV1 CV2 HBV CONECT CV1 4 CBV HV11 HV12 HV13 CONECT CV2 4 CBV HV21 HV22 HV23 CONECT NL 3 C14 CV HNL CONECT P 4 C14 O OH OP CONECT O 1 P CONECT OH 1 P CONECT CA 4 CB C OP HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA OS OE CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA CONECT OS 2 C CS CONECT OE 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HNV 1 NV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV13 1 CV1 CONECT HV21 1 CV2 CONECT HV22 1 CV2 CONECT HV23 1 CV2 CONECT HNL 1 NL CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET PP6 71 HETNAM PP6 METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1 HETNAM 2 PP6 -METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]- HETNAM 3 PP6 1-NAPHTHALENEACETAMIDE] FORMUL PP6 C29 H32 N2 O7 P1 1- RESIDUE PP7 91 CONECT NV2 3 CV6 CV5 HV2 CONECT CV1 4 CV2 CV5 HV11 HV12 CONECT CV6 4 NV2 CV7 CR HV6 CONECT CV2 4 CV1 CV3 CV4 HCV2 CONECT CV7 4 CV6 CV8 CV9 HCV7 CONECT CV3 4 CV2 HV31 HV32 HV33 CONECT CV8 4 CV7 HV81 HV82 HV83 CONECT CV4 4 CV2 HV41 HV43 HV42 CONECT CV9 4 CV7 HV91 HV92 HV93 CONECT CV5 3 NV2 CV1 OV1 CONECT CR 3 CV6 OV2 N1 CONECT OV1 1 CV5 CONECT OV2 1 CR CONECT N1 3 CR C1 H1 CONECT C1 4 N1 C2 C3 H1A CONECT C2 4 C1 C4 HC21 HC22 CONECT C4 3 C2 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 CB H2 CONECT CB 4 N2 CG HCB1 HCB2 CONECT C3 3 C1 O1 NL CONECT O1 1 C3 CONECT NL 3 C3 CAL HL CONECT CAL 4 NL CBL P HAL CONECT CBL 4 CAL CGL HBL1 HBL2 CONECT CGL 4 CBL CL1 CL2 HGL CONECT CL1 4 CGL HL11 HL13 HL12 CONECT CL2 4 CGL HL21 HL23 HL22 CONECT P 4 CAL O3 O4 O5 CONECT O3 2 P HO3 CONECT O4 1 P CONECT O5 2 P C5 CONECT C5 4 O5 C6 CT HC5 CONECT C6 4 C5 CE2 HC61 HC62 CONECT C7 4 OT1 H7A H7B H7C CONECT CE2 3 C6 CZ CD2 CONECT CZ 3 CE2 CE1 HZ CONECT CD2 3 CE2 CG HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 CB CD2 CD1 CONECT CT 3 C5 OT1 OT2 CONECT OT1 2 C7 CT CONECT OT2 1 CT CONECT HV2 1 NV2 CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV6 1 CV6 CONECT HCV2 1 CV2 CONECT HCV7 1 CV7 CONECT HV31 1 CV3 CONECT HV32 1 CV3 CONECT HV33 1 CV3 CONECT HV81 1 CV8 CONECT HV82 1 CV8 CONECT HV83 1 CV8 CONECT HV41 1 CV4 CONECT HV43 1 CV4 CONECT HV42 1 CV4 CONECT HV91 1 CV9 CONECT HV92 1 CV9 CONECT HV93 1 CV9 CONECT H1 1 N1 CONECT H1A 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H2 1 N2 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HL 1 NL CONECT HAL 1 CAL CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HGL 1 CGL CONECT HL11 1 CL1 CONECT HL13 1 CL1 CONECT HL12 1 CL1 CONECT HL21 1 CL2 CONECT HL23 1 CL2 CONECT HL22 1 CL2 CONECT HO3 1 O3 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H7C 1 C7 CONECT HZ 1 CZ CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET PP7 91 HETNAM PP7 METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL) HETNAM 2 PP7 VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYL HETNAM 3 PP7 OXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE FORMUL PP7 C30 H47 N4 O9 P1 RESIDUE PP8 90 CONECT NV2 3 CV6 CV5 HNV2 CONECT CV1 4 CV2 CV5 HV11 HV12 CONECT CV6 4 NV2 CV7 CR HV6 CONECT CV2 4 CV1 CV3 CV4 HV2 CONECT CV7 4 CV6 CV8 CV9 HV7 CONECT CV3 4 CV2 HV31 HV32 HV33 CONECT CV8 4 CV7 HV81 HV82 HV83 CONECT CV4 4 CV2 HV41 HV42 HV43 CONECT CV9 4 CV7 HV91 HV92 HV93 CONECT CV5 3 NV2 CV1 OV1 CONECT CR 3 CV6 OV2 N1 CONECT OV1 1 CV5 CONECT OV2 1 CR CONECT N1 3 CR C1 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT C2 4 C1 C4 H21 H22 CONECT C4 3 C2 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 HN21 HN22 CONECT C3 3 C1 O1 NL CONECT O1 1 C3 CONECT NL 3 C3 CAL HNL CONECT CAL 4 NL CBL P HAL CONECT CBL 4 CAL CGL HBL1 HBL2 CONECT CGL 4 CBL CL1 CL2 HGL CONECT CL1 4 CGL HL11 HL12 HL13 CONECT CL2 4 CGL HL21 HL22 HL23 CONECT P 4 CAL O3 O4 O5 CONECT O3 1 P CONECT O4 2 P HO4 CONECT O5 2 P C5 CONECT C5 4 O5 C6 CT H5 CONECT C6 4 C5 CE2 H61 H62 CONECT C7 4 OT1 H71 H72 H73 CONECT CE2 3 C6 CZ CD2 CONECT CZ 3 CE2 CE1 HZ CONECT CD2 3 CE2 CG HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 CD2 CD1 HG CONECT CT 3 C5 OT1 OT2 CONECT OT1 2 C7 CT CONECT OT2 1 CT CONECT HNV2 1 NV2 CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV6 1 CV6 CONECT HV2 1 CV2 CONECT HV7 1 CV7 CONECT HV31 1 CV3 CONECT HV32 1 CV3 CONECT HV33 1 CV3 CONECT HV81 1 CV8 CONECT HV82 1 CV8 CONECT HV83 1 CV8 CONECT HV41 1 CV4 CONECT HV42 1 CV4 CONECT HV43 1 CV4 CONECT HV91 1 CV9 CONECT HV92 1 CV9 CONECT HV93 1 CV9 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HNL 1 NL CONECT HAL 1 CAL CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HGL 1 CGL CONECT HL11 1 CL1 CONECT HL12 1 CL1 CONECT HL13 1 CL1 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HL23 1 CL2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HZ 1 CZ CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HG 1 CG END HET PP8 90 HETNAM PP8 2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)- HETNAM 2 PP8 AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROP HETNAM 3 PP8 ANOIC ACID METHYLESTER FORMUL PP8 C29 H47 N4 O9 P1 RESIDUE PP9 76 CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 C1A C4A HNA CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 2 C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 C1C C4C HNC CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 2 C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HNA 1 NA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HNC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET PP9 76 HETNAM PP9 PROTOPORPHYRIN IX FORMUL PP9 C34 H34 N4 O4 RESIDUE PPB 59 CONECT C3 4 C4 C2 H31 H32 CONECT C4 3 C3 C16 C24 CONECT N1 3 C2 C8 HN1 CONECT B1 3 C2 O2 O1 CONECT C2 4 C3 N1 B1 H2 CONECT O2 2 B1 HO2 CONECT O1 2 B1 HO1 CONECT N5 3 C7 C11 C12 CONECT C7 4 N5 C8 C9 H7 CONECT C8 3 N1 C7 O3 CONECT O3 1 C8 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N5 C10 H111 H112 CONECT C12 3 N5 O4 C14 CONECT O4 1 C12 CONECT C14 4 C12 C13 N6 H14 CONECT C16 3 C4 C23 H16 CONECT C23 3 C16 C5 C6 CONECT C24 3 C4 C25 H24 CONECT C25 3 C24 C5 H25 CONECT C5 3 C23 C25 H5 CONECT C6 2 C23 N2 CONECT N2 1 C6 CONECT C13 4 C14 C21 H131 H132 CONECT N6 3 C14 HN61 HN62 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 C22 CONECT C22 3 C17 C21 H22 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H5 1 C5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 END HET PPB 59 HETSYN PPB (D)PHE-PRO-BOROPHE(M-CN) HETNAM PPB 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBON HETNAM 2 PPB YL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID FORMUL PPB C23 H27 B1 N4 O4 RESIDUE PPC 37 CONECT C1 4 C2 O1 O4 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 PA CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT P 4 O1P O2P O3P O5 CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT PA 4 O1 O1A O2A C3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT PB 4 O1B O2B O3B C3A CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB HO3B CONECT C3A 4 PA PB H3A1 H3A2 CONECT O5 2 C5 P CONECT O4 2 C1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HO3B 1 O3B CONECT H3A1 1 C3A CONECT H3A2 1 C3A END HET PPC 37 HETNAM PPC 5-PHOSPHORIBOSYL-1-(BETA-METHYLENE) PYROPHOSPHATE FORMUL PPC C6 H15 O13 P3 RESIDUE PPD 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOD 1 OD2 CONECT HXT 1 OXT END HET PPD 41 HETSYN PPD PYRIDOXYL-ASPARTIC ACID-5-MONOPHOSPHATE HETNAM PPD 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 PPD LMETHYLENE)-AMINO]-SUCCINIC ACID FORMUL PPD C12 H17 N2 O9 P1 RESIDUE PPE 45 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 NA H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT NA 3 C4A CAA HNA CONECT CAA 4 NA CBA CA HAA CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 4 CBA CDA HGA1 HGA2 CONECT CDA 3 CGA OE1 OE2 CONECT OE1 1 CDA CONECT OE2 2 CDA HOE2 CONECT CA 3 CAA OA OXT CONECT OA 1 CA CONECT OXT 2 CA HXT CONECT HN1 1 N1 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HNA 1 NA CONECT HAA 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HGA1 1 CGA CONECT HGA2 1 CGA CONECT HOE2 1 OE2 CONECT HXT 1 OXT END HET PPE 45 HETSYN PPE PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PPE 4-[(1,3-DICARBOXY-PROPYLAMINO)-METHYL]-3-HYDROXY-2-METH HETNAM 2 PPE YL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM FORMUL PPE C13 H20 N2 O9 P1 1+ RESIDUE PPF 10 CONECT C1 3 O4 O5 P1 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 C1 HO4 CONECT O5 1 C1 CONECT P1 4 C1 O1 O2 O3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET PPF 10 HETNAM PPF PHOSPHONOFORMIC ACID FORMUL PPF C1 H3 O5 P1 RESIDUE PPG 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N4A 3 C4A CAI HN4 CONECT CAI 4 N4A CBC CBI HAI CONECT CBC 3 CAI O2B O3B CONECT O2B 1 CBC CONECT O3B 2 CBC HOB3 CONECT CBI 3 CAI CGI HBI CONECT CGI 3 CBI OET HGI CONECT OET 2 CGI CEI CONECT CEI 4 OET CFI HEI1 HEI2 CONECT CFI 4 CEI NI HFI1 HFI2 CONECT NI 3 CFI HNI1 HNI2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HN4 1 N4A CONECT HAI 1 CAI CONECT HOB3 1 O3B CONECT HBI 1 CBI CONECT HGI 1 CGI CONECT HEI1 1 CEI CONECT HEI2 1 CEI CONECT HFI1 1 CFI CONECT HFI2 1 CFI CONECT HNI1 1 NI CONECT HNI2 1 NI END HET PPG 48 HETNAM PPG 4-(2-AMINO-ETHOXY)-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX HETNAM 2 PPG YMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUT-3-ENOIC ACID FORMUL PPG C14 H22 N3 O8 P1 RESIDUE PPH 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N P CB HA CONECT P 4 CA O1P O2P H CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H 1 P CONECT HOP2 1 O2P CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PPH 24 HETNAM PPH PHENYLALANINE PHOSPHINIC ACID FORMUL PPH C8 H12 N1 O2 P1 RESIDUE PPI 11 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 END HET PPI 11 HETNAM PPI PROPANOIC ACID FORMUL PPI C3 H6 O2 RESIDUE PPJ 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C6 3 N1 C5 HC6 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N H4A CONECT C5 3 C6 C4 C5A CONECT N 2 C4A CA CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 2 P HO2 CONECT OP2 1 P CONECT OP3 2 P HO1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HCB HB1 CONECT C 3 CA O OXT CONECT CG 4 CB CD OGL HCG CONECT CD 4 CG HC1 HC2 HC3 CONECT O 1 C CONECT OXT 2 C HXT CONECT OGL 2 CG HGL CONECT HC6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HA 1 CA CONECT HCB 1 CB CONECT HB1 1 CB CONECT HCG 1 CG CONECT HC1 1 CD CONECT HC2 1 CD CONECT HC3 1 CD CONECT HXT 1 OXT CONECT HGL 1 OGL CONECT HO1 1 OP3 CONECT HO2 1 OP1 END HET PPJ 43 HETNAM PPJ N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]P HETNAM 2 PPJ YRIDIN-4-YL}METHYL)NORVALINE FORMUL PPJ C13 H19 N2 O8 P1 RESIDUE PPK 19 CONECT O1G 2 PG H1G CONECT PG 4 O1G O2G O3G N3B CONECT O2G 2 PG H2G CONECT O3G 1 PG CONECT N3B 3 PG PB H3B CONECT PB 4 N3B O1B O2B O3A CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O4A CONECT O1A 2 PA H1A CONECT O2A 2 PA H2A CONECT O4A 1 PA CONECT H1G 1 O1G CONECT H2G 1 O2G CONECT H3B 1 N3B CONECT H1B 1 O1B CONECT H1A 1 O1A CONECT H2A 1 O2A END HET PPK 19 HETNAM PPK (DIPHOSPHONO)AMINOPHOSPHONIC ACID FORMUL PPK H6 N1 O9 P3 RESIDUE PPL 33 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 C H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C 3 C2 O N CONECT O 1 C CONECT N 3 C C1' HN CONECT C1' 4 N C2' C3' C4' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT C4' 4 C1' H4'1 H4'2 H4'3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN 1 N CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET PPL 33 HETNAM PPL PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE FORMUL PPL C10 H20 N2 O1 RESIDUE PPM 10 CONECT CM 4 P HM1 HM2 HM3 CONECT P 4 CM O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PPM 10 HETNAM PPM PHOSPHONOMETHYL GROUP FORMUL PPM C1 H5 O3 P1 RESIDUE PPN 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 N1 CONECT N1 3 CZ O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET PPN 25 HETNAM PPN PARA-NITROPHENYLALANINE FORMUL PPN C9 H10 N2 O4 RESIDUE PPO 14 CONECT O6 2 C6 HO6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 N8 CONECT N8 2 N7 C9 CONECT C9 4 N8 C4 HC91 HC92 CONECT C4 3 C5 C9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C6 C2 CONECT HO6 1 O6 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC2 1 C2 END HET PPO 14 HETNAM PPO 3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL FORMUL PPO C5 H4 N4 O1 RESIDUE PPP 23 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PPP 23 HETNAM PPP 3-PHENYL-1,2-PROPANDIOL FORMUL PPP C9 H12 O2 RESIDUE PPQ 23 CONECT NP 3 CAP HNP1 HNP2 CONECT CAP 4 NP CBP CP HAP CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP PDP HGP1 HGP2 CONECT PDP 4 CGP CEP OEA OEB CONECT CEP 4 PDP HEP1 HEP2 HEP3 CONECT OEA 1 PDP CONECT OEB 2 PDP HEB CONECT CP 3 CAP OP OTP CONECT OP 1 CP CONECT OTP 2 CP HTP CONECT HNP1 1 NP CONECT HNP2 1 NP CONECT HAP 1 CAP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HEP1 1 CEP CONECT HEP2 1 CEP CONECT HEP3 1 CEP CONECT HEB 1 OEB CONECT HTP 1 OTP END HET PPQ 23 HETSYN PPQ 2-AMINO-4-(HYDROXYMETHYL-PHOSPHINYL)BUTANOIC ACID HETNAM PPQ PHOSPHINOTHRICIN FORMUL PPQ C5 H12 N1 O4 P1 RESIDUE PPR 15 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 H2'O CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 P H31 H32 CONECT O2 1 C2 CONECT P 4 C3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT H2'O 1 O2' CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET PPR 15 HETNAM PPR PHOSPHONOPYRUVATE FORMUL PPR C3 H5 O6 P1 RESIDUE PPS 46 CONECT S2 4 OS1 OS2 OS3 O6P CONECT OS1 2 S2 HO1 CONECT OS2 1 S2 CONECT OS3 1 S2 CONECT O6P 2 S2 P2 CONECT P2 4 O6P O4P O5P O5' CONECT O4P 1 P2 CONECT O5P 2 P2 HO5P CONECT O5' 2 P2 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' P1 CONECT P1 4 O3' O1P O2P O3P CONECT O1P 2 P1 HO1P CONECT O2P 2 P1 HO2P CONECT O3P 1 P1 CONECT HO1 1 OS1 CONECT HO5P 1 O5P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO1P 1 O1P CONECT HO2P 1 O2P END HET PPS 46 HETNAM PPS 3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE FORMUL PPS C10 H15 N5 O13 P2 S1 RESIDUE PPT 24 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 4 CZ HH1 HH2 HH3 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO2 1 OT2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET PPT 24 HETNAM PPT 3-(P-TOLYL)PROPIONIC ACID FORMUL PPT C10 H12 O2 RESIDUE PPU 68 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O N3' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OC CONECT OC 2 CZ CM CONECT CM 4 OC HM1 HM2 HM3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C C3' HN'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C9 C10 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HN'3 1 N3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2 1 C2 END HET PPU 68 HETNAM PPU PUROMYCIN-5'-MONOPHOSPHATE FORMUL PPU C22 H30 N7 O8 P1 RESIDUE PPV 13 CONECT O11 2 P1 H11 CONECT P1 4 O11 O21 O31 OPP CONECT O21 2 P1 H21 CONECT O31 1 P1 CONECT OPP 2 P1 P2 CONECT P2 4 OPP O12 O22 O32 CONECT O12 2 P2 H12 CONECT O22 1 P2 CONECT O32 2 P2 H32 CONECT H11 1 O11 CONECT H21 1 O21 CONECT H12 1 O12 CONECT H32 1 O32 END HET PPV 13 HETNAM PPV PYROPHOSPHATE FORMUL PPV H4 O7 P2 RESIDUE PPW 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 N8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 C7 CONECT N8 2 N9 C7 CONECT C7 3 C5 N8 H7 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET PPW 37 HETNAM PPW 7-DEAZA-8-AZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL PPW C10 H14 N5 O7 P1 RESIDUE PPX 55 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 C10 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C7 3 C5 C9 H7 CONECT C8 3 C6 C9 H8 CONECT C9 3 C7 C8 H9 CONECT C10 3 C2 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 C14 CONECT C13 4 N12 C16 H131 H132 CONECT C14 4 N12 C15 C17 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C13 C15 H161 H162 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C30 H201 H202 CONECT C30 4 C20 N27 H301 H302 CONECT N27 3 C30 C21 H27 CONECT C21 3 N27 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 END HET PPX 55 HETNAM PPX [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL] HETNAM 2 PPX -AMINE FORMUL PPX C21 H27 N5 O2 RESIDUE PPY 20 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET PPY 20 HETNAM PPY 3-PHENYLPYRUVIC ACID FORMUL PPY C9 H8 O3 RESIDUE PPZ 28 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 C13 N9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 N9 H10 CONECT N9 3 C4 C8 C10 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C61 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT C61 4 N6 C7 H61 H62 CONECT C7 4 C61 O8 H71 H72 CONECT O8 2 C7 H8 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H6 1 N6 CONECT H2 1 C2 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 O8 END HET PPZ 28 HETNAM PPZ 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL FORMUL PPZ C11 H11 N5 O1 RESIDUE PQ0 18 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 3 C5 C10 C8 CONECT C10 2 C7 N11 CONECT N11 1 C10 CONECT C8 3 C7 N9 H8 CONECT N9 3 C4 C8 HN9 CONECT N2 3 C2 HN21 HN22 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PQ0 18 HETSYN PQ0 7-DEAZA-7-CYANO-GUANINE HETNAM PQ0 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5 HETNAM 2 PQ0 -CARBONITRILE FORMUL PQ0 C7 H5 N5 O1 RESIDUE PQ1 44 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 C8 C10 CONECT C8 3 N9 C7 H8 CONECT C10 4 C7 N11 H101 H102 CONECT N11 3 C10 H111 H112 CONECT C2' 4 C1' O2' C3' H1 CONECT O2' 2 C2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' END HET PQ1 44 HETNAM PQ1 PHOSPHORIC ACID MONO-[5-(2-AMINO-5-AMINOMETHYL-4-OXO-3, HETNAM 2 PQ1 5-DIHYDRO-4H-PYRIDO[2,3-D]PYRIMIDIN-8-YL)-3,4-DIHYDROXY HETNAM 3 PQ1 -TETRAHYDRO-FURAN-2-YLMETHYL] ESTER FORMUL PQ1 C12 H18 N5 O8 P1 RESIDUE PQ9 109 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 H61 H62 H63 CONECT C9 4 C10 H91 H92 H93 CONECT C10 3 C1 C5 C9 CONECT C11 4 C2 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 H451 H452 H453 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET PQ9 109 HETNAM PQ9 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-HEPTAMETH HETNAM 2 PQ9 YLOCTACOSA-2,6,10,14,18,22,26-HEPTAENYL]-2,3-DIMETHYLBE HETNAM 3 PQ9 NZO-1,4-QUINONE FORMUL PQ9 C43 H64 O2 RESIDUE PQA 49 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 N6 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 N6 CONECT N6 3 C2 N5 C7 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C7 C12 H13 CONECT C14 3 C3 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C28 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O21 C28 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 C27 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 H25 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C22 C26 H271 H272 CONECT C28 3 C16 C20 H28 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 END HET PQA 49 HETNAM PQA [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERID HETNAM 2 PQA IN-4-YLOXY)PHENYL]METHANONE FORMUL PQA C21 H21 F1 N4 O2 RESIDUE PQB 45 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 N6 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 N6 CONECT N6 3 C2 N5 C7 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C7 C12 H13 CONECT C14 3 C3 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C28 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O21 C28 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 O25 C26 H23 CONECT O25 2 C23 H25 CONECT C26 4 C23 O27 H261 H262 CONECT O27 2 C26 H27 CONECT C28 3 C16 C20 H28 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 O27 CONECT H28 1 C28 END HET PQB 45 HETNAM PQB [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2 HETNAM 2 PQB ,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE FORMUL PQB C19 H18 F1 N3 O4 RESIDUE PQE 97 CONECT O47 2 C68 HO47 CONECT C68 4 O47 C52 H681 H682 CONECT C52 4 C68 O70 H521 H522 CONECT O70 2 C52 C55 CONECT C55 4 O70 C58 H551 H552 CONECT C58 4 C55 O71 H581 H582 CONECT O71 2 C58 C61 CONECT C61 4 O71 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C66 H631 H632 CONECT C66 4 C63 C67 H661 H662 CONECT C67 4 C66 O72 H671 H672 CONECT O72 2 C67 C65 CONECT C65 4 O72 C64 H651 H652 CONECT C64 4 C65 O73 H641 H642 CONECT O73 2 C64 C60 CONECT C60 4 O73 C59 H601 H602 CONECT C59 4 C60 O74 H591 H592 CONECT O74 2 C59 C57 CONECT C57 4 O74 C56 H571 H572 CONECT C56 4 C57 O75 H561 H562 CONECT O75 2 C56 C54 CONECT C54 4 O75 C53 H541 H542 CONECT C53 4 C54 O76 H531 H532 CONECT O76 2 C53 C51 CONECT C51 4 O76 C50 H511 H512 CONECT C50 4 C51 C49 H501 H502 CONECT C49 4 C50 C48 H491 H492 CONECT C48 4 C49 C47 H481 H482 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 H401 H402 H403 CONECT HO47 1 O47 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET PQE 97 HETSYN PQE ANAPOE-C12E8 HETNAM PQE 3,6,12,15,18,21,24-HEPTAOXAHEXATRIACONTAN-1-OL FORMUL PQE C29 H60 O8 RESIDUE PQN 79 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C3 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET PQN 79 HETSYN PQN VITAMIN K1; 2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE HETNAM PQN PHYLLOQUINONE FORMUL PQN C31 H46 O2 RESIDUE PQQ 30 CONECT N1 3 C2 C1A HN1 CONECT C2 3 N1 C2X C3 CONECT C2X 3 C2 O2A O2B CONECT O2A 1 C2X CONECT O2B 2 C2X HOB2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C1A C4 CONECT C1A 3 N1 C3A C9A CONECT C4 3 C3A O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 O5 C6A CONECT O5 1 C5 CONECT C6A 3 C5 N6 C9A CONECT N6 2 C6A C7 CONECT C7 3 N6 C7X C8 CONECT C7X 3 C7 O7A O7B CONECT O7A 1 C7X CONECT O7B 2 C7X HOB7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C9X C9A CONECT C9X 3 C9 O9A O9B CONECT O9A 1 C9X CONECT O9B 2 C9X HOB9 CONECT C9A 3 C1A C6A C9 CONECT HN1 1 N1 CONECT HOB2 1 O2B CONECT H3 1 C3 CONECT HOB7 1 O7B CONECT H8 1 C8 CONECT HOB9 1 O9B END HET PQQ 30 HETNAM PQQ PYRROLOQUINOLINE QUINONE FORMUL PQQ C14 H6 N2 O8 RESIDUE PR 1 END HET PR 1 HETNAM PR PRASEODYMIUM ION FORMUL PR Pr1 3+ RESIDUE PR0 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA OXT CM HC CONECT OXT 2 C HOR CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HOR 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET PR0 27 HETNAM PR0 3(S)-AMINO-4-PHENYL-BUTAN-2(R)-OL FORMUL PR0 C10 H15 N1 O1 RESIDUE PR1 49 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 O44 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 C10 CONECT C10 3 C6 N11 N12 CONECT N11 2 C10 H111 CONECT N12 3 C10 H121 H122 CONECT C13 4 C4 N28 H131 H132 CONECT O44 2 C3 H441 CONECT C16 3 C17 C21 S27 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 N20 H191 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C25 CONECT C25 3 C21 C26 H251 CONECT C26 3 C25 S27 S38 CONECT S27 2 C16 C26 CONECT N28 3 C13 C29 C32 CONECT C29 3 N28 C30 O41 CONECT C30 4 C29 C31 N37 H301 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N28 C31 H321 H322 CONECT N37 3 C30 S38 H371 CONECT S38 4 C26 N37 O39 O40 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O41 1 C29 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H111 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H441 1 O44 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H251 1 C25 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 N37 END HET PR1 49 HETSYN PR1 RPR131247 HETNAM PR1 4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2-SULFONYLA HETNAM 2 PR1 MINO)-PYRROLIDIN-1-YLMETHYL]-BENZAMIDINE FORMUL PR1 C19 H19 N5 O4 S2 RESIDUE PR2 46 CONECT C16 3 C17 C21 S27 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 N20 H191 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C25 CONECT C25 3 C21 C26 H251 CONECT C26 3 C25 S27 S38 CONECT S27 2 C16 C26 CONECT N28 3 C29 C32 C1 CONECT C29 3 N28 C30 O41 CONECT C30 4 C29 C31 N37 H301 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N28 C31 H321 H322 CONECT N37 3 C30 S38 H371 CONECT S38 4 C26 N37 O39 O40 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O41 1 C29 CONECT C1 4 N28 C28 H11 H12 CONECT C5 3 C2 C6 N29 CONECT C2 3 C5 C3 C27 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 N5 H41 CONECT N5 2 C4 C6 CONECT C6 3 C5 N5 H61 CONECT C27 3 C2 C28 H271 CONECT C28 3 C1 C27 N29 CONECT N29 3 C5 C28 H29 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H251 1 C25 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 N37 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H271 1 C27 CONECT H29 1 N29 END HET PR2 46 HETSYN PR2 RPR208707 HETNAM PR2 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRR HETNAM 2 PR2 OLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE FORMUL PR2 C19 H17 N5 O3 S2 RESIDUE PR3 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD CZ HE2 HE3 CONECT CZ 4 CE CH HZ2 HZ3 CONECT CH 4 CZ HH1 HH2 HH3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET PR3 23 HETNAM PR3 S,S-PROPYLTHIOCYSTEINE FORMUL PR3 C6 H13 N1 O1 S2 RESIDUE PR5 35 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C4 C2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H8 1 C8 CONECT H6 1 C6 CONECT H3 1 C2 CONECT HOP3 1 OP3 END HET PR5 35 HETNAM PR5 PURINE RIBOSIDE-5'-MONOPHOSPHATE FORMUL PR5 C10 H13 N4 O7 P1 RESIDUE PRA 24 CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 4 C1 HN1 HN2 HN3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET PRA 24 HETNAM PRA 3-PHENYLPROPYLAMINE FORMUL PRA C9 H14 N1 1+ RESIDUE PRB 59 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 O4 C5 C10 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 C20 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 O9 C10 C11 CONECT O9 2 C9 HO9 CONECT C10 4 C1 C4 C9 H10 CONECT C11 4 C9 C12 C18 H11 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C15 OA1 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C13 C14 C16 C17 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C11 H181 H182 H183 CONECT C19 4 C2 H191 H192 H193 CONECT C20 4 C6 O20 H201 H202 CONECT O20 2 C20 HO20 CONECT OA1 2 C13 CA1 CONECT CA1 3 OA1 OA2 CA2 CONECT OA2 1 CA1 CONECT CA2 4 CA1 HA21 HA22 HA23 CONECT H1 1 C1 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO20 1 O20 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 END HET PRB 59 HETNAM PRB 13-ACETYLPHORBOL FORMUL PRB C22 H30 O7 RESIDUE PRC 47 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 HC4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C5 N8 C12 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 N13 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H11C CONECT C12 3 C7 C11 H12C CONECT N13 3 C9 C14 H13N CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15C CONECT C16 3 C15 C17 N21 CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C14 C18 C20 CONECT C20 4 C19 H201 H202 H203 CONECT N21 3 C16 C22 H21N CONECT C22 3 N21 C23 O29 CONECT C23 3 C22 C25 C29 CONECT C25 3 C23 C26 H25C CONECT C26 3 C25 C27 H26C CONECT C27 3 C26 N28 H27C CONECT N28 2 C27 C29 CONECT C29 3 C23 N28 H29C CONECT O29 1 C22 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H11C 1 C11 CONECT H12C 1 C12 CONECT H13N 1 N13 CONECT H15C 1 C15 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21N 1 N21 CONECT H25C 1 C25 CONECT H26C 1 C26 CONECT H27C 1 C27 CONECT H29C 1 C29 END HET PRC 47 HETNAM PRC N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHE HETNAM 2 PRC NYL]-3-PYRIDINECARBOXAMIDE FORMUL PRC C22 H18 N6 O1 RESIDUE PRD 45 CONECT C4A 3 C8A C5B C4B CONECT C8A 3 C4A N1' N8' CONECT N1' 2 C8A C2B CONECT N8' 2 C8A C7B CONECT C7B 3 N8' C6B H7' CONECT C6B 3 C7B N6' C5B CONECT N6' 3 C6B C61 C7' CONECT C61 4 N6' HC61 HC62 HC63 CONECT C5B 3 C4A C6B H5' CONECT C4B 3 C4A N4' N3' CONECT N4' 3 C4B HN41 HN42 CONECT N3' 2 C4B C2B CONECT C2B 3 N1' N3' N2' CONECT N2' 3 C2B HN21 HN22 CONECT C7' 4 N6' C1' HC71 HC72 CONECT C1' 3 C7' C2' C6' CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' HC6' CONECT O2' 2 C2' C21 CONECT C21 4 O2' HC21 HC22 HC23 CONECT O5' 2 C5' C51 CONECT C51 4 O5' HC51 HC52 HC53 CONECT H7' 1 C7B CONECT HC61 1 C61 CONECT HC62 1 C61 CONECT HC63 1 C61 CONECT H5' 1 C5B CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HC71 1 C7' CONECT HC72 1 C7' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC6' 1 C6' CONECT HC21 1 C21 CONECT HC22 1 C21 CONECT HC23 1 C21 CONECT HC51 1 C51 CONECT HC52 1 C51 CONECT HC53 1 C51 END HET PRD 45 HETNAM PRD N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMI HETNAM 2 PRD DINE-2,4,6-TRIAMINE FORMUL PRD C17 H20 N6 O2 RESIDUE PRE 26 CONECT C1 4 C2 C6 C7 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO72 CONECT C8 4 C1 C1' H81 H82 CONECT C1' 3 C8 O1' C2' CONECT O1' 1 C1' CONECT C2' 3 C1' O'L O'M CONECT O'L 1 C2' CONECT O'M 2 C2' HO2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO72 1 O72 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO2' 1 O'M END HET PRE 26 HETNAM PRE PREPHENIC ACID FORMUL PRE C10 H10 O6 RESIDUE PRF 22 CONECT N1 3 C2 C6 H91 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 3 C5 C10 C8 CONECT C10 4 C7 N11 H101 H102 CONECT N11 3 C10 H111 H112 CONECT C8 3 C7 N9 H81 CONECT N9 3 C4 C8 HN91 CONECT N2 3 C2 HN21 HN22 CONECT H91 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H81 1 C8 CONECT HN91 1 N9 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PRF 22 HETNAM PRF 7-DEAZA-7-AMINOMETHYL-GUANINE FORMUL PRF C7 H9 N5 O1 RESIDUE PRH 34 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 4 N1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET PRH 34 HETNAM PRH 6-HYDROXY-1,6-DIHYDRO PURINE NUCLEOSIDE FORMUL PRH C10 H15 N4 O5 1+ RESIDUE PRI 16 CONECT CB 4 CG CA HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT C 3 OT1 CA HO'T CONECT OT1 1 C CONECT N 3 CD CA HN CONECT CD 4 CG N HCD1 HCD2 CONECT CA 4 CB C N HCA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HO'T 1 C CONECT HN 1 N CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCA 1 CA END HET PRI 16 HETSYN PRI PROLINOL HETNAM PRI PYRROLIDINE-2-CARBALDEHYDE FORMUL PRI C5 H9 N1 O1 RESIDUE PRL 27 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C11 H4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 N16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 C12 C13 H9 CONECT N10 2 C11 C14 CONECT C11 3 C4 N10 C13 CONECT C12 3 C8 C9 C14 CONECT C13 3 C1 C9 C11 CONECT C14 3 C5 N10 C12 CONECT N15 3 C3 HNF1 HNF2 CONECT N16 3 C6 HNG1 HNG2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HNF1 1 N15 CONECT HNF2 1 N15 CONECT HNG1 1 N16 CONECT HNG2 1 N16 END HET PRL 27 HETNAM PRL PROFLAVIN FORMUL PRL C13 H11 N3 RESIDUE PRM 65 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N36 CONECT C21 3 C16 C20 H21 CONECT C22 3 C18 N23 C30 CONECT N23 3 C22 C24 C41 CONECT C24 3 N23 C25 C26 CONECT C25 3 C17 C24 C29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 N37 CONECT C28 3 C27 C29 H28 CONECT C29 3 C25 C28 H29 CONECT C30 3 C22 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT N36 3 C20 H361 H362 CONECT N37 3 C27 H371 H372 CONECT C41 4 N23 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 4 C43 C44 C46 C47 CONECT C44 4 N44 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 N44 H461 H462 H463 CONECT C47 4 N44 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET PRM 65 HETSYN PRM PROPIDIUM HETNAM PRM 3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLP HETNAM 2 PRM HENANTHRIDINIUM FORMUL PRM C27 H34 N4 2+ RESIDUE PRN 34 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 H6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET PRN 34 HETNAM PRN PURINE 2'-DEOXYRIBO-5'-MONOPHOSPHATE FORMUL PRN C10 H13 N4 O6 P1 RESIDUE PRO 17 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET PRO 17 HETNAM PRO PROLINE FORMUL PRO C5 H9 N1 O2 RESIDUE PRP 35 CONECT C1 4 C2 O1 O4 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 PA CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C1 C4 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET PRP 35 HETNAM PRP ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID FORMUL PRP C5 H13 O14 P3 RESIDUE PRR 26 CONECT N 3 CA H H2 CONECT CA 4 N C C5 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N1 3 C2 C9 C10 CONECT C2 3 N1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C8 H4 CONECT C5 4 CA C8 H51 H52 CONECT C8 3 C4 C5 C9 CONECT C9 3 N1 C8 H9 CONECT C10 4 N1 H101 H102 H103 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HXT 1 OXT END HET PRR 26 HETNAM PRR 3-(METHYL-PYRIDINIUM)ALANINE FORMUL PRR C9 H13 N2 O2 1+ RESIDUE PRS 15 CONECT N 3 CD CA H CONECT CD 4 N SG HD3 HD2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CD CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HD3 1 CD CONECT HD2 1 CD CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PRS 15 HETNAM PRS THIOPROLINE FORMUL PRS C4 H7 N1 O2 S1 RESIDUE PRT 63 CONECT O1G 1 PG CONECT PG 4 O1G O2G O3G O3B CONECT O2G 1 PG CONECT O3G 1 PG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H4 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H5 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 HN6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 3 C6 C2 C11 CONECT C11 4 N1 C12 O14 H11 CONECT C12 4 C11 O12 C13 H1 CONECT O12 2 C12 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 H2 CONECT O14 2 C11 C14 CONECT C14 4 C13 O14 C15 H14 CONECT C15 4 C14 O15 H151 H152 CONECT O15 2 C15 P CONECT P 4 O15 O3P O1P O2P CONECT O3P 1 P CONECT O1P 1 P CONECT O2P 1 P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H4 1 O3' CONECT H2' 1 C2' CONECT H5 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H3 1 C2 CONECT H11 1 C11 CONECT H1 1 C12 CONECT H12 1 O12 CONECT H13 1 C13 CONECT H2 1 O13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET PRT 63 HETNAM PRT PHOSPHORIBOSYL ATP FORMUL PRT C15 H19 N5 O20 P4 6- RESIDUE PRX 46 CONECT O2' 2 C2' H2' CONECT C2' 4 O2' C1' C3' H1 CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P C1P CONECT C1P 4 O3P C2P H1P1 H1P2 CONECT C2P 4 C1P C3P H2P1 H2P2 CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H2' 1 O2' CONECT H1 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2P 1 O2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H8 1 C8 CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET PRX 46 HETSYN PRX ADENOSINE-5'-PROPYLPHOSPHATE HETNAM PRX ADENOSINE-5'-MONOPHOSPHATE-PROPYL ESTER FORMUL PRX C13 H20 N5 O7 P1 RESIDUE PRY 23 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 C7 HC3 CONECT C4 4 C1 C9 HC41 HC42 CONECT C5 3 C2 C8 HC5 CONECT N6 3 C2 HN61 HN62 CONECT C7 3 C3 C8 HC7 CONECT C8 3 C5 C7 HC8 CONECT C9 4 C4 C10 HC91 HC92 CONECT C10 4 C9 H101 H102 H103 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET PRY 23 HETNAM PRY 2-PROPYL-ANILINE FORMUL PRY C9 H13 N1 RESIDUE PRZ 26 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C21 CONECT C3 3 C2 N4 O31 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C21 4 C2 C22 H212 H211 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 H233 H232 H231 CONECT C24 4 C22 H243 H242 H241 CONECT O31 2 C3 C31 CONECT C31 4 O31 H313 H312 H311 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H22 1 C22 CONECT H233 1 C23 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H313 1 C31 CONECT H312 1 C31 CONECT H311 1 C31 END HET PRZ 26 HETNAM PRZ 2-ISOBUTYL-3-METHOXYPYRAZINE FORMUL PRZ C9 H14 N2 O1 RESIDUE PS0 27 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 4 CA OS CM HC CONECT OS 2 C HOS CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HOS 1 OS CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET PS0 27 HETNAM PS0 3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL FORMUL PS0 C10 H15 N1 O1 RESIDUE PS1 87 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O6 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 C3 N1 H3 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 H4 CONECT N1 3 C2 H5 H6 CONECT O6 2 P1 C4 CONECT C4 4 O6 C5 H7 H8 CONECT C5 4 C4 C6 O9 H9 CONECT C6 4 C5 O7 H10 H11 CONECT O7 2 C6 C7 CONECT C7 3 O7 O8 C8 CONECT O8 1 C7 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 C10 H14 H15 CONECT C10 4 C9 C11 H16 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 C13 H20 H21 CONECT C13 4 C12 C14 H22 H23 CONECT C14 4 C13 C15 H24 H25 CONECT C15 4 C14 C16 H26 H27 CONECT C16 4 C15 H28 H29 H30 CONECT O9 2 C5 C17 CONECT C17 3 O9 O10 C18 CONECT O10 1 C17 CONECT C18 4 C17 C19 H31 H32 CONECT C19 4 C18 C20 H33 H34 CONECT C20 4 C19 C21 H35 H36 CONECT C21 4 C20 C22 H37 H38 CONECT C22 4 C21 C23 H39 H40 CONECT C23 4 C22 C24 H41 H42 CONECT C24 4 C23 C25 H43 H44 CONECT C25 4 C24 C26 H45 H46 CONECT C26 4 C25 H47 H48 H49 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 O5 CONECT H5 1 N1 CONECT H6 1 N1 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 C22 CONECT H40 1 C22 CONECT H41 1 C23 CONECT H42 1 C23 CONECT H43 1 C24 CONECT H44 1 C24 CONECT H45 1 C25 CONECT H46 1 C25 CONECT H47 1 C26 CONECT H48 1 C26 CONECT H49 1 C26 END HET PS1 87 HETNAM PS1 1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE] FORMUL PS1 C26 H49 N1 O10 P1 1- RESIDUE PS2 130 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 BR2 C39 H40 CONECT BR2 1 C40 CONECT C39 4 C40 BR1 C38 H39 CONECT BR1 1 C39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 C6 N5 H5 CONECT C6 3 C5 O7 O6 CONECT O7 1 C6 CONECT O6 2 C6 HO6 CONECT N5 3 C5 HN51 HN52 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PS2 130 HETSYN PS2 DIBROMINATED PHOSPHATIDYLSERINE; 1-PALMITOYL-2-STEAROYL HETSYN 2 PS2 (9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-L-SERINE](SODIUM S HETSYN 3 PS2 ALT) HETNAM PS2 O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-3- HETNAM 2 PS2 (PALMITOYLOXY)PROPYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE FORMUL PS2 C40 H76 Br2 N1 O10 P1 RESIDUE PS5 5 CONECT S1 1 S2 CONECT S2 2 S1 S3 CONECT S3 2 S2 S4 CONECT S4 2 S3 S5 CONECT S5 1 S4 END HET PS5 5 HETNAM PS5 PENTASULFIDE-SULFUR FORMUL PS5 S5 2- RESIDUE PSA 30 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CH 4 CA OH CM HC CONECT OH 2 CH HH CONECT CM 4 CH C HM1 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HC 1 CH CONECT HH 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET PSA 30 HETNAM PSA 3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ACID FORMUL PSA C11 H15 N1 O3 RESIDUE PSB 57 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 O5 C6 CONECT O5 2 C4 HO5 CONECT C6 3 C4 N7 C10 CONECT N7 2 C6 N8 CONECT N8 3 N7 N9 C12 CONECT N9 2 N8 C10 CONECT C10 3 C6 N9 N11 CONECT N11 2 C2 C10 CONECT C12 3 N8 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 S28 CONECT S28 2 C27 C29 CONECT C29 3 S28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 C35 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C35 H36 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO5 1 O5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 O36 END HET PSB 57 HETNAM PSB 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2- HETNAM 2 PSB YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZ HETNAM 3 PSB AMIDE FORMUL PSB C25 H21 N7 O3 S1 RESIDUE PSC 133 CONECT P 4 O11 O12 O13 O14 CONECT N 4 C05 C06 C07 C08 CONECT C01 4 C02 O03 H011 H012 CONECT C02 4 C01 C03 O01 H02 CONECT C03 4 C02 O11 H031 H032 CONECT C04 4 C05 O12 H041 H042 CONECT C05 4 N C04 H051 H052 CONECT C06 4 N H061 H062 H063 CONECT C07 4 N H071 H072 H073 CONECT C08 4 N H081 H082 H083 CONECT O01 2 C02 C1 CONECT O02 1 C1 CONECT O03 2 C01 C19 CONECT O04 1 C19 CONECT O11 2 P C03 CONECT O12 2 P C04 CONECT O13 2 P H13 CONECT O14 1 P CONECT C1 3 O01 O02 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H1 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 O03 O04 C20 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H13 1 O13 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H1 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET PSC 133 HETSYN PSC PHOSPHATIDYLCHOLINE, 2-LINOLEOYL-1-PALMITOYL-SN-GYCEROL HETSYN 2 PSC -3-PHOSPHOCHOLINE HETNAM PSC (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMIT HETNAM 2 PSC OYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIE HETNAM 3 PSC N-1-AMINIUM 4-OXIDE FORMUL PSC C42 H81 N1 O8 P1 1+ RESIDUE PSD 52 CONECT CB 4 CG CA HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT C 3 O CA N10 CONECT O 1 C CONECT N 3 CD CA HN CONECT CD 4 CG N HCD1 HCD2 CONECT CA 4 CB C N HCA CONECT N10 3 C P HN01 CONECT P 4 N10 O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' HC'4 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' HC'1 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC8 CONECT C2' 4 C1' O2' C3' HC'2 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' HC'3 CONECT O3' 2 C3' HO'3 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HN 1 N CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCA 1 CA CONECT HN01 1 N10 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HC'4 1 C4' CONECT HC'1 1 C1' CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC8 1 C8 CONECT HC'2 1 C2' CONECT HO'2 1 O2' CONECT HC'3 1 C3' CONECT HO'3 1 O3' END HET PSD 52 HETNAM PSD 5'-O-[N-(PROLYL)-SULFAMOYL]ADENOSINE FORMUL PSD C15 H22 N7 O7 P1 RESIDUE PSE 20 CONECT N2 3 C2 HN21 HN22 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 O1P H31 H32 CONECT O1P 2 C3 P CONECT O2P 1 P CONECT O3P 2 P HO3 CONECT O4P 2 P HO4 CONECT P 4 O1P O2P O3P O4P CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3P CONECT HO4 1 O4P END HET PSE 20 HETNAM PSE O-PHOSPHOETHANOLAMINE FORMUL PSE C3 H10 N1 O5 P1 RESIDUE PSF 64 CONECT O2 2 P C2 CONECT O1 2 P CB CONECT P 4 O2 O1 O4 O3 CONECT O4 1 P CONECT O3 2 P HO3 CONECT C2 4 O2 C3 H21 H22 CONECT C3 4 C2 O11 C4 H31 CONECT O11 2 C3 C1 CONECT O12 1 C1 CONECT C1 3 O11 O12 C13 CONECT C4 4 C3 O52 H41 H42 CONECT C5 3 O51 O52 C6 CONECT O51 1 C5 CONECT O52 2 C4 C5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C13 4 C1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C HA CONECT CB 4 O1 CA HB1 HB2 CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HXT CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OT2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET PSF 64 HETSYN PSF PHOSPHATIDYLSERINE HETNAM PSF 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE FORMUL PSF C18 H34 N1 O10 P1 RESIDUE PSG 36 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 S1 CONECT N1 3 C9 O11 O12 CONECT O11 1 N1 CONECT O12 1 N1 CONECT S1 2 C12 C1 CONECT C1 4 S1 C2 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H62 H61 CONECT O2 2 C2 H2O1 CONECT O3 2 C3 H3O1 CONECT O4 2 C4 H4O1 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6O1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H2O1 1 O2 CONECT H3O1 1 O3 CONECT H4O1 1 O4 CONECT H6O1 1 O6 END HET PSG 36 HETNAM PSG PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE FORMUL PSG C12 H15 N1 O7 S1 RESIDUE PSH 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 P CONECT C 3 CA O OXT CONECT O 1 C CONECT P 4 NE2 S O1 O2 CONECT S 2 P HS CONECT O1 2 P HO1 CONECT O2 1 P CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HXT 1 OXT CONECT HS 1 S CONECT HO1 1 O1 END HET PSH 25 HETNAM PSH 1-thiophosphono-L-histidine FORMUL PSH C6 H10 N3 O4 P1 S1 RESIDUE PSI 88 CONECT CB1 4 C1 HB11 HB12 HB13 CONECT C1 4 CB1 N4 C2 H1 CONECT N4 3 C1 HN41 HN42 CONECT C2 3 C1 O3 N12 CONECT O3 1 C2 CONECT N12 3 C2 CA1 H12 CONECT CA1 4 N12 CB3 C15 HA1 CONECT CB3 4 CA1 HB31 HB32 HB33 CONECT C15 3 CA1 O16 N22 CONECT O16 1 C15 CONECT N22 3 C15 CA2 H22 CONECT CA2 4 N22 CB2 C31 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ3 HE1 CONECT CE2 3 CD2 CZ3 HE2 CONECT CZ3 3 CE1 CE2 HZ3 CONECT C31 4 CA2 O32 C44 H31 CONECT O32 2 C31 H32 CONECT C44 4 C31 CA4 H441 H442 CONECT CA4 4 C44 C46 HA41 HA42 CONECT C46 3 CA4 O47 N52 CONECT O47 1 C46 CONECT N52 3 C46 CA5 H52 CONECT CA5 4 N52 CB5 C57 HA5 CONECT CB5 4 CA5 CG6 CG5 HB5 CONECT CG6 4 CB5 HG61 HG62 HG63 CONECT CG5 4 CB5 HG51 HG52 HG53 CONECT C57 3 CA5 O58 N68 CONECT O58 1 C57 CONECT N68 3 C57 CA6 H68 CONECT CA6 4 N68 CB7 C73 HA6 CONECT CB7 4 CA6 CG8 CG7 HB7 CONECT CG8 4 CB7 HG81 HG82 HG83 CONECT CG7 4 CB7 HG71 HG72 HG73 CONECT C73 3 CA6 OT7 OXT CONECT OT7 2 C73 C76 CONECT OXT 1 C73 CONECT C76 4 OT7 H761 H762 H763 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT H1 1 C1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H12 1 N12 CONECT HA1 1 CA1 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB33 1 CB3 CONECT H22 1 N22 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ3 1 CZ3 CONECT H31 1 C31 CONECT H32 1 O32 CONECT H441 1 C44 CONECT H442 1 C44 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT H52 1 N52 CONECT HA5 1 CA5 CONECT HB5 1 CB5 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HG63 1 CG6 CONECT HG51 1 CG5 CONECT HG52 1 CG5 CONECT HG53 1 CG5 CONECT H68 1 N68 CONECT HA6 1 CA6 CONECT HB7 1 CB7 CONECT HG81 1 CG8 CONECT HG82 1 CG8 CONECT HG83 1 CG8 CONECT HG71 1 CG7 CONECT HG72 1 CG7 CONECT HG73 1 CG7 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 END HET PSI 88 HETNAM PSI 2-(2-{5-[2-(2-AMINO-PROPIONYLAMINO)-PROPIONYLAMINO]-4-H HETNAM 2 PSI YDROXY-6-PHENYL-HEXANOYLAMINO}-3-METHYL-BUTYRYLAMINO)-3 HETNAM 3 PSI -METHYL-BUTYRIC ACID METHYL ESTER FORMUL PSI C29 H47 N5 O7 RESIDUE PSK 27 CONECT CAA 4 CAJ HAA1 HAA2 HAA3 CONECT CAJ 4 CAA CAQ HAJ1 HAJ2 CONECT CAQ 4 CAJ OAG CAP HAQ CONECT OAG 2 CAQ HOAG CONECT CAP 4 CAQ CAB CAN HAP CONECT CAB 4 CAP HAB1 HAB2 HAB3 CONECT CAN 3 CAP OAE CAL CONECT OAE 1 CAN CONECT CAL 4 CAN P1 HAL1 HAL2 CONECT P1 4 CAL OAH OAF HP1 CONECT OAH 1 P1 CONECT OAF 2 P1 HOAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAQ 1 CAQ CONECT HOAG 1 OAG CONECT HAP 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HP1 1 P1 CONECT HOAF 1 OAF END HET PSK 27 HETNAM PSK [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID FORMUL PSK C7 H15 O4 P1 RESIDUE PSL 9 CONECT S1 4 O1 O2 O3 O5 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT S2 4 O4 O5 O6 O7 CONECT O4 1 S2 CONECT O5 2 S1 S2 CONECT O6 1 S2 CONECT O7 1 S2 END HET PSL 9 HETNAM PSL PYROSULFATE FORMUL PSL O7 S2 2- RESIDUE PSM 65 CONECT C15 3 O1 N17 C5 CONECT O1 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C28 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 S2 H201 H202 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT N31 3 C28 C32 H31 CONECT C32 4 N31 C25 H321 H322 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H2 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C32 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT S2 2 C20 C6 CONECT C1 4 O2 C5 C3 H1 CONECT O2 2 C1 HO2 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT C3 4 C1 H31A H32 H33 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT N2 3 C26 HN21 HN22 CONECT C6 4 S2 H61 H62 H63 CONECT C7 4 C8 H71 H72 H73 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H16 1 C16 CONECT H2 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET PSM 65 HETSYN PSM N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL HETSYN 2 PSM -PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID HETNAM PSM N-[DIHYDROXY(PROPYL)-LAMBDA~4~-SULFANYL]THREONYL-N~1~-{ HETNAM 2 PSM 4-[AMINO(IMINO)METHYL]BENZYL}METHIONINAMIDE FORMUL PSM C20 H33 N5 O5 S2 RESIDUE PSN 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O25 H7 CONECT O8 2 C5 P9 CONECT P9 4 O8 O10 O11 O32 CONECT O10 2 P9 C12 CONECT O11 1 P9 CONECT C12 4 O10 C13 H121 H122 CONECT C13 3 C12 C16 C20 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C13 C19 H20 CONECT O32 2 P9 H32 CONECT O25 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H32 1 O32 END HET PSN 33 HETSYN PSN PASBN HETNAM PSN BENZYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE FORMUL PSN C14 H13 O5 P1 RESIDUE PSO 33 CONECT O1 2 C2 C9 CONECT C2 3 O1 C3 O11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 C12 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 C4' CONECT C7 3 C6 C8 O6' CONECT C8 3 C7 C9 C16 CONECT C9 3 O1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C4' 3 C6 C5' C13 CONECT C5' 3 C4' O6' C15 CONECT O6' 2 C7 C5' CONECT O11 1 C2 CONECT C12 4 C4 H121 H122 H123 CONECT C13 4 C4' O14 H131 H132 CONECT O14 2 C13 H14 CONECT C15 4 C5' H151 H152 H153 CONECT C16 4 C8 H161 H162 H163 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PSO 33 HETNAM PSO 4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN FORMUL PSO C15 H14 O4 RESIDUE PSP 39 CONECT C1 4 N2 C2 H1A H2A CONECT C5A 3 C8 C4 C6 CONECT O10 2 N9 H10A CONECT N9 2 O10 C8 CONECT C8 3 C5A N9 H8 CONECT C4 3 C5A C3 H4A CONECT C3 3 C4 N2 H3A CONECT N2 3 C1 C3 C7 CONECT C7 3 N2 C6 H7A CONECT C6 3 C5A C7 H6A CONECT C2 4 C1 C5 H3 H4 CONECT C5 4 C2 N8 H6 H7 CONECT N8 3 C5 C9 C13 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 N8 C12 H13 CONECT C14 3 C11 N15 H14 CONECT N15 2 C14 O16 CONECT O16 2 N15 H16 CONECT H1A 1 C1 CONECT H2A 1 C1 CONECT H10A 1 O10 CONECT H8 1 C8 CONECT H4A 1 C4 CONECT H3A 1 C3 CONECT H7A 1 C7 CONECT H6A 1 C6 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 END HET PSP 39 HETNAM PSP 1,3-PROPYLENE-BIS-N,N'-SYN-4-PYRIDINIUMALDOXIME FORMUL PSP C15 H18 N4 O2 2+ RESIDUE PSQ 32 CONECT S 4 O O1 O2 N2 CONECT O 2 S HO1 CONECT O1 1 S CONECT O2 1 S CONECT P 4 N O3 N1 N2 CONECT N 3 P HN1 HN2 CONECT O3 1 P CONECT N1 3 P C4 HN11 CONECT C 3 O4 O5 C1 CONECT O4 2 C HO4 CONECT O5 1 C CONECT C1 4 C C2 N3 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT N2 3 S P HN21 CONECT N3 3 C1 HN31 HN32 CONECT HO1 1 O CONECT HN1 1 N CONECT HN2 1 N CONECT HN11 1 N1 CONECT HO4 1 O4 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN21 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET PSQ 32 HETNAM PSQ NDELTA-(N'-SULPHODIAMINOPHOSPHINYL)-L-ORNITHINE FORMUL PSQ C5 H15 N4 O6 P1 S1 RESIDUE PSR 56 CONECT O23 2 P24 H231 CONECT P24 4 O23 O25 O26 O27 CONECT O25 1 P24 CONECT O26 2 P24 H261 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H321 CONECT O33 2 C32 H331 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H361 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H411 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S1 H431 H432 CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 HC41 HC42 HC43 CONECT H231 1 O23 CONECT H261 1 O26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H331 1 O33 CONECT H361 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H411 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 END HET PSR 56 HETNAM PSR THIOBUTYRIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOS HETNAM 2 PSR PHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER FORMUL PSR C15 H29 N2 O8 P1 S1 RESIDUE PSS 28 CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT N 3 C1 C3 HN CONECT C3 4 N C C' H3 CONECT C 3 C3 O H CONECT O 1 C CONECT C' 4 C3 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HN 1 N CONECT H3 1 C3 CONECT H 1 C CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET PSS 28 HETNAM PSS ETHYLAMINOBENZYLMETHYLCARBONYL GROUP FORMUL PSS C11 H15 N1 O1 RESIDUE PST 36 CONECT P 4 OP1 OP2 SP O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT SP 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET PST 36 HETNAM PST THYMIDINE-5'-THIOPHOSPHATE FORMUL PST C10 H15 N2 O7 P1 S1 RESIDUE PSU 34 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C1' CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 C5 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET PSU 34 HETNAM PSU PSEUDOURIDINE-5'-MONOPHOSPHATE FORMUL PSU C9 H13 N2 O9 P1 RESIDUE PSX 30 CONECT CAA 4 C6 HAA1 HAA2 HAA3 CONECT C6 4 CAA C5 H61 H62 CONECT C5 4 C6 OC5 C4 H5 CONECT OC5 2 C5 HOC5 CONECT C4 4 C5 CAB C3 H4 CONECT CAB 4 C4 HAB1 HAB2 HAB3 CONECT C3 4 C4 OC3 C2 H3 CONECT OC3 2 C3 HOC3 CONECT C2 4 C3 P1 H21 H22 CONECT P1 4 C2 O2P O1P O3P CONECT O2P 1 P1 CONECT O1P 2 P1 HO1P CONECT O3P 2 P1 HO3P CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HOC5 1 OC5 CONECT H4 1 C4 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H3 1 C3 CONECT HOC3 1 OC3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1P 1 O1P CONECT HO3P 1 O3P END HET PSX 30 HETNAM PSX [(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID FORMUL PSX C7 H17 O5 P1 RESIDUE PSZ 39 CONECT O1T 2 C3A HO1T CONECT C3A 3 O1T O2T C2T CONECT O2T 1 C3A CONECT C2T 3 C3A S C3T CONECT S 2 C2T C5T CONECT C5T 3 S C4T H5T CONECT C4T 3 C5T C3T N4A CONECT C3T 3 C2T C4T H3T CONECT N4A 3 C4T C4A HN4A CONECT C4A 4 N4A C4 H4A1 H4A2 CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O3P O1P O2P CONECT O3P 2 P HO3P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT HO1T 1 O1T CONECT H5T 1 C5T CONECT H3T 1 C3T CONECT HN4A 1 N4A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO3P 1 O3P CONECT HO1P 1 O1P END HET PSZ 39 HETNAM PSZ 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN HETNAM 2 PSZ -4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID FORMUL PSZ C13 H15 N2 O7 P1 S1 RESIDUE PT 1 END HET PT 1 HETNAM PT PLATINUM (II) ION FORMUL PT Pt1 2+ RESIDUE PT1 35 CONECT C2 3 C3 O1 N4 CONECT C3 3 C2 C5 N6 CONECT C5 3 C3 N9 N8 CONECT N6 2 C3 C10 CONECT C7 3 N9 N11 N4 CONECT N9 2 C5 C7 CONECT C10 3 N6 C12 C13 CONECT N11 3 C7 H111 H112 CONECT C12 3 C10 N8 H12 CONECT C21 3 O22 C20 O23 CONECT O22 1 C21 CONECT O1 2 C2 HO1 CONECT N4 2 C2 C7 CONECT N8 2 C5 C12 CONECT C13 4 C10 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C21 C18 C19 CONECT O23 2 C21 H23 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 C12 CONECT HO1 1 O1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 O23 END HET PT1 35 HETNAM PT1 PTEROIC ACID FORMUL PT1 C14 H12 N6 O3 RESIDUE PT2 33 CONECT PT 4 N1 N10 N15 N18 CONECT N1 3 PT C2 C11 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C13 H6 CONECT C7 3 C8 C13 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 3 PT C9 C14 CONECT C11 3 N1 C12 C14 CONECT C12 3 C4 C5 C11 CONECT C13 3 C6 C7 C14 CONECT C14 3 N10 C11 C13 CONECT N15 3 PT C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 PT C17 H18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 END HET PT2 33 HETNAM PT2 1,10-PHENANTHROLINE-PLATINUM(II)ETHYLENE FORMUL PT2 C14 H14 N4 Pt1 RESIDUE PT3 26 CONECT O1 2 C1 HO1 CONECT O11 1 C1 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O41 N4 CONECT O41 1 C4 CONECT N4 3 C4 C41 H41N CONECT C41 4 N4 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 H431 H432 H433 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT HO3 1 O3 CONECT H41N 1 N4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET PT3 26 HETNAM PT3 N-PROPYL-TARTRAMIC ACID FORMUL PT3 C7 H13 N1 O5 RESIDUE PT4 1 END HET PT4 1 HETNAM PT4 PLATINUM (IV) ION FORMUL PT4 Pt1 4+ RESIDUE PTA 29 CONECT N 3 CA H H2 CONECT CA 4 N CB P HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT P 4 CA O1P O2P CM CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CM 4 P C HM1 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HOP2 1 O2P CONECT HM1 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET PTA 29 HETNAM PTA [(1-AMINO-3-METHYL-BUTYL)-HYDROXY-PHOSPHINOYL]-ACETIC A HETNAM 2 PTA CID FORMUL PTA C7 H16 N1 O4 P1 RESIDUE PTB 33 CONECT N 3 CA CD HN CONECT CA 4 N C CB HA CONECT C 3 CA O C2 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 N CG HD1 HD2 CONECT C2 3 C N3 O1 CONECT N3 2 C2 N4 CONECT N4 2 N3 C5 CONECT C5 3 N4 O1 C6 CONECT O1 2 C2 C5 CONECT C6 4 C5 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET PTB 33 HETSYN PTB 2-PROLYL-5-TERT-BUTYL-[1,3,4]OXADIAZOLE HETNAM PTB (5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)[(2R)-PYRROLIDIN-2-Y HETNAM 2 PTB L]METHANONE FORMUL PTB C11 H17 N3 O2 RESIDUE PTC 35 CONECT C1 3 O1 N1 C7 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN CONECT C2 4 N1 H21 H22 H23 CONECT CA 4 C CB C7 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG C7 HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ P CONECT C7 4 C1 CA CB H7 CONECT P 4 OH O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2 CONECT O3P 2 P HO3 CONECT OXT 2 C HXT CONECT HN 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HA 1 CA CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H7 1 C7 CONECT HO2 1 O2P CONECT HO3 1 O3P CONECT HXT 1 OXT END HET PTC 35 HETNAM PTC 2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPAN HETNAM 2 PTC ECARBOXYLIC ACID FORMUL PTC C12 H14 N1 O7 P1 RESIDUE PTD 15 CONECT C1 3 C2 O1 HC1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 O5 HC5 CONECT O1 1 C1 CONECT O5 1 C5 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 END HET PTD 15 HETNAM PTD PENTANEDIAL FORMUL PTD C5 H8 O2 RESIDUE PTE 81 CONECT C1 4 C2 O4P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 3 C2 S3 C4 CONECT S3 2 C3 H3 CONECT C4 3 C3 S4 C5 CONECT S4 2 C4 W1 CONECT W1 1 S4 CONECT C5 4 C4 N6 C14 H5 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 H9 CONECT C10 3 N9 N10 N11 CONECT N10 3 C10 H101 H102 CONECT N11 2 C10 C12 CONECT C12 3 C7 N11 N13 CONECT N13 3 C12 C14 H13 CONECT C14 4 C5 N13 O2 H14 CONECT O2 2 C2 C14 CONECT C21 4 C22 O8P H211 H212 CONECT C22 4 C21 C23 O22 H22 CONECT C23 3 C22 S23 C24 CONECT S23 2 C23 H23 CONECT C24 3 C23 S24 C25 CONECT S24 2 C24 H24 CONECT C25 4 C24 N26 C34 H25 CONECT N26 3 C25 C27 H26 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 O28 N29 CONECT O28 1 C28 CONECT N29 3 C28 C30 H29 CONECT C30 3 N29 N30 N31 CONECT N30 3 C30 H301 H302 CONECT N31 2 C30 C32 CONECT C32 3 C27 N31 N33 CONECT N33 3 C32 C34 H33 CONECT C34 4 C25 N33 O22 H34 CONECT O22 2 C22 C34 CONECT P1 4 O1P O2P O3P O4P CONECT O1P 2 P1 MG1 CONECT O2P 2 P1 HOP2 CONECT O3P 1 P1 CONECT O4P 2 C1 P1 CONECT P2 4 O5P O6P O7P O8P CONECT O5P 2 P2 MG1 CONECT O6P 2 P2 HOP6 CONECT O7P 1 P2 CONECT O8P 2 C21 P2 CONECT MG1 4 O1P O5P O1G O2G CONECT O1G 3 MG1 HO11 HO12 CONECT O2G 3 MG1 HO21 HO22 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 S3 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H9 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 S23 CONECT H24 1 S24 CONECT H25 1 C25 CONECT H26 1 N26 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H33 1 N33 CONECT H34 1 C34 CONECT HOP2 1 O2P CONECT HOP6 1 O6P CONECT HO11 1 O1G CONECT HO12 1 O1G CONECT HO21 1 O2G CONECT HO22 1 O2G END HET PTE 81 HETNAM PTE TUNGSTOPTERIN COFACTOR FORMUL PTE C20 H29 Mg1 N10 O14 P2 S4 W1 RESIDUE PTF 19 CONECT C1 4 S2 H11 H12 H13 CONECT S2 2 C1 C3 CONECT C3 4 S2 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET PTF 19 HETNAM PTF [(METHYLSULFANYL)METHYL]BENZENE FORMUL PTF C8 H10 S1 RESIDUE PTH 33 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ CF CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT CF 4 CE1 OF HF1 HF2 CONECT OH 2 CZ P CONECT P 4 OH O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT OF 2 CF HOF CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HF1 1 CF CONECT HF2 1 CF CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HOF 1 OF END HET PTH 33 HETNAM PTH CE1-METHYLENE-HYDROXY-PHOSPHOTYROSINE FORMUL PTH C10 H14 N1 O7 P1 RESIDUE PTI 64 CONECT C3 4 C6 N1 H3C1 H3C2 CONECT C6 4 C3 C9 H6C1 H6C2 CONECT C9 4 C6 C12 H9C1 H9C2 CONECT N1 3 C3 C15 C18 CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 N1 C12 H151 H152 CONECT C18 4 N1 C21 H181 H182 CONECT C21 4 C18 O24 H211 H212 CONECT O24 2 C21 C25 CONECT C25 3 O24 C26 C33 CONECT C26 3 C25 C28 H26 CONECT C28 3 C26 C30 H28 CONECT C30 3 C28 C31 C35 CONECT C31 3 C30 C33 H31 CONECT C33 3 C25 C31 H33 CONECT C35 4 C30 N37 C45 H35 CONECT N37 3 C35 C38 C55 CONECT C38 4 N37 C41 H381 H382 CONECT C41 4 C38 C44 H411 H412 CONECT C44 3 C41 C45 C51 CONECT C45 3 C35 C44 C46 CONECT C46 3 C45 C48 H46 CONECT C48 3 C46 C50 H48 CONECT C50 3 C48 C51 O53 CONECT C51 3 C44 C50 H51 CONECT O53 2 C50 H53 CONECT C55 3 N37 C56 C64 CONECT C56 3 C55 C58 H56 CONECT C58 3 C56 C60 H58 CONECT C60 3 C58 C62 H60 CONECT C62 3 C60 C64 H62 CONECT C64 3 C55 C62 H64 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H51 1 C51 CONECT H53 1 O53 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 END HET PTI 64 HETNAM PTI 2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,4 HETNAM 2 PTI -TETRAHYDRO-ISOQUINOLIN-6-OL FORMUL PTI C28 H32 N2 O2 RESIDUE PTL 16 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET PTL 16 HETNAM PTL PENTANAL FORMUL PTL C5 H10 O1 RESIDUE PTM 32 CONECT N 3 CA H H2 CONECT CA 4 N CH3 C CB CONECT CH3 4 CA HC31 HC32 HC33 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ P CONECT P 4 OH O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HC31 1 CH3 CONECT HC32 1 CH3 CONECT HC33 1 CH3 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT HXT 1 OXT END HET PTM 32 HETNAM PTM ALPHA-METHYL-O-PHOSPHOTYROSINE FORMUL PTM C10 H14 N1 O6 P1 RESIDUE PTN 13 CONECT PT 3 N1 N2 N3 CONECT N1 4 PT H11 H12 H13 CONECT N2 4 PT H21 H22 H23 CONECT N3 4 PT H31 H32 H33 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H13 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H23 1 N2 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H33 1 N3 END HET PTN 13 HETNAM PTN PLATINUM TRIAMINE ION FORMUL PTN H9 N3 Pt1 2+ RESIDUE PTO 25 CONECT C1 4 C2 C7 N8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N8 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT N8 3 C1 C5 C9 CONECT C9 4 N8 H91 H92 H93 CONECT O3 2 C3 HO3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO3 1 O3 END HET PTO 25 HETNAM PTO PSEUDOTROPINE FORMUL PTO C8 H15 N1 O1 RESIDUE PTP 41 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O13 O23 O33 CONECT O13 1 P3' CONECT O23 2 P3' H23 CONECT O33 2 P3' H33 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P5' CONECT P5' 4 O5' O15 O25 O35 CONECT O15 1 P5' CONECT O25 2 P5' H25 CONECT O35 2 P5' H35 CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H23 1 O23 CONECT H33 1 O33 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H25 1 O25 CONECT H35 1 O35 END HET PTP 41 HETNAM PTP THYMIDINE-3',5'-DIPHOSPHATE FORMUL PTP C10 H16 N2 O11 P2 RESIDUE PTR 29 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ P CONECT P 4 OH O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET PTR 29 HETSYN PTR PHOSPHONOTYROSINE HETNAM PTR O-PHOSPHOTYROSINE FORMUL PTR C9 H12 N1 O6 P1 RESIDUE PTS 29 CONECT S1 2 C2 C9 CONECT C2 3 S1 C3 S10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 4 C4 C6 N14 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 S8 C15 H7 CONECT S8 4 C7 C9 O16 O17 CONECT C9 3 S1 C4 S8 CONECT S10 4 C2 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 HN31 HN32 CONECT N14 3 C5 HN41 HN42 CONECT C15 4 C7 H151 H152 H153 CONECT O16 1 S8 CONECT O17 1 S8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN31 1 N13 CONECT HN32 1 N13 CONECT HN41 1 N14 CONECT HN42 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET PTS 29 HETNAM PTS (4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2, HETNAM 2 PTS 3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE FORMUL PTS C8 H12 N2 O4 S3 RESIDUE PTT 77 CONECT C1 4 C2 O4P H1 HC2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 3 C2 S3 C4 CONECT S3 2 C3 W1 CONECT C4 3 C3 S4 C5 CONECT S4 2 C4 W1 CONECT C5 4 C4 N6 C14 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 O8 N9 CONECT O8 2 C8 CA1 CONECT N9 2 C8 C10 CONECT C10 3 N9 N10 N11 CONECT N10 3 C10 H101 H102 CONECT N11 2 C10 C12 CONECT C12 3 C7 N11 N13 CONECT N13 3 C12 C14 H13 CONECT C14 4 C5 N13 O2 H14 CONECT O2 2 C2 C14 CONECT C21 4 C22 O8P H21 HC1 CONECT C22 4 C21 C23 O22 H22 CONECT C23 3 C22 S23 C24 CONECT S23 2 W1 C23 CONECT C24 3 C23 S24 C25 CONECT S24 2 W1 C24 CONECT C25 4 C24 N26 C34 H25 CONECT N26 3 C25 C27 H26 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 O28 N29 CONECT O28 1 C28 CONECT N29 3 C28 C30 H29 CONECT C30 3 N29 N30 N31 CONECT N30 3 C30 H301 H302 CONECT N31 2 C30 C32 CONECT C32 3 C27 N31 N33 CONECT N33 3 C32 C34 H33 CONECT C34 4 C25 N33 O22 H34 CONECT O22 2 C22 C34 CONECT P1 4 O1P O2P O3P O4P CONECT P2 4 O5P O6P O7P O8P CONECT MG1 2 O1P O5P CONECT CA1 4 O8 HA11 HA12 HA13 CONECT O1P 2 P1 MG1 CONECT O2P 1 P1 CONECT O3P 2 P1 HOP3 CONECT O4P 2 C1 P1 CONECT O5P 2 P2 MG1 CONECT O6P 1 P2 CONECT O7P 2 P2 HOP7 CONECT O8P 2 C21 P2 CONECT OX1 2 W1 HX1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 N26 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H33 1 N33 CONECT H34 1 C34 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HOP3 1 O3P CONECT HOP7 1 O7P CONECT HX1 1 OX1 CONECT HC1 1 C21 CONECT HC2 1 C1 END HET PTT 77 HETNAM PTT TUNGSTOPTERIN FORMUL PTT C21 H25 Mg1 N10 O13 P2 S4 W1 RESIDUE PTU 24 CONECT N1 3 C HN11 HN12 CONECT C 3 N1 S N2 CONECT S 2 C C1' CONECT N2 2 C C1 CONECT C1 3 N2 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C1' 4 S C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET PTU 24 HETSYN PTU S-ETHYL-N-PHENYL-ISOTHIOUREA HETNAM PTU 2-ETHYL-1-PHENYL-ISOTHIOUREA FORMUL PTU C9 H12 N2 S1 RESIDUE PTX 29 CONECT P8 4 O81 O82 C7 O1 CONECT O81 2 P8 H81 CONECT O82 2 P8 H82 CONECT C7 4 P8 N10 H71 H72 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 H11 H12 CONECT N19 2 C14 C17 CONECT O1 1 P8 CONECT H81 1 O81 CONECT H82 1 O82 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT H11 1 N18 CONECT H12 1 N18 END HET PTX 29 HETNAM PTX {[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ETH HETNAM 2 PTX ANOYL]AMINO}METHYLPHOSPHONIC ACID FORMUL PTX C7 H11 N4 O5 P1 S1 RESIDUE PTY 130 CONECT C1 4 O4 C6 HC11 HC12 CONECT C2 4 C3 N1 HC21 HC22 CONECT C3 4 C2 O11 HC31 HC32 CONECT O4 2 C1 C30 CONECT C5 4 C6 O14 HC51 HC52 CONECT C6 4 C1 C5 O7 HC6 CONECT O7 2 C6 C8 CONECT C8 3 O7 O10 C11 CONECT O10 1 C8 CONECT C11 4 C8 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT C30 3 O4 C31 O30 CONECT C31 4 C30 C32 H311 H312 CONECT O30 1 C30 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT P1 4 O11 O12 O13 O14 CONECT O11 2 C3 P1 CONECT O12 2 P1 H12O CONECT O13 1 P1 CONECT O14 2 C5 P1 CONECT N1 3 C2 HN11 HN12 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H12O 1 O12 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET PTY 130 HETNAM PTY PHOSPHATIDYLETHANOLAMINE FORMUL PTY C40 H80 N1 O8 P1 RESIDUE PU 68 CONECT P 4 OP1 OP2 OP3 N CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 3 P CA HN1 CONECT CA 4 N C CB HA CONECT C 3 CA O N3' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OC CONECT OC 2 CZ CM CONECT CM 4 OC HM1 HM2 HM3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C C3' HN'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C9 C10 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HN1 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HO5' 1 O5' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HN'3 1 N3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2 1 C2 END HET PU 68 HETNAM PU PUROMYCIN-N-AMINOPHOSPHONIC ACID FORMUL PU C22 H30 N7 O8 P1 RESIDUE PU0 48 CONECT C19 4 O20 H191 H192 H193 CONECT C5 3 C6 C4 H5 CONECT O20 2 C19 C6 CONECT C6 3 C5 O20 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 3 C9 N1 N2 CONECT N1 2 C10 C11 CONECT C11 3 N1 C13 C12 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT C12 3 C11 N4 N2 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 F1 CONECT N3 2 C13 C14 CONECT N2 3 C10 C12 C15 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT F1 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET PU0 48 HETNAM PU0 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YL HETNAM 2 PU0 AMINE FORMUL PU0 C18 H22 F1 N5 O2 RESIDUE PU1 51 CONECT CL 1 C13 CONECT C13 3 CL C15 C12 CONECT C15 3 C13 O3 C17 CONECT O3 2 C15 C20 CONECT C20 4 O3 H201 H202 H203 CONECT C17 3 C15 O2 C16 CONECT O2 2 C17 C19 CONECT C19 4 O2 H191 H192 H193 CONECT C16 3 C17 O1 C14 CONECT O1 2 C16 C18 CONECT C18 4 O1 H181 H182 H183 CONECT C14 3 C16 C12 H14 CONECT C12 3 C13 C14 C6 CONECT C6 4 C12 C5 H6C1 H6C2 CONECT C5 3 C6 N3 N4 CONECT N3 2 C5 C2 CONECT C2 3 N3 C3 C1 CONECT C3 3 C2 N5 N2 CONECT N5 3 C3 H5N1 H5N2 CONECT C1 3 C2 N1 N4 CONECT N1 2 C1 C4 CONECT C4 3 N1 N2 F CONECT N2 2 C3 C4 CONECT N4 3 C5 C1 C7 CONECT C7 4 N4 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 2 C9 C11 CONECT C11 2 C10 H11 CONECT F 1 C4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 END HET PU1 51 HETNAM PU1 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4- HETNAM 2 PU1 YLNYL-9H-PURIN-6-YLAMINE FORMUL PU1 C20 H21 Cl1 F1 N5 O3 RESIDUE PU2 36 CONECT C18 4 O2 H181 H182 H183 CONECT N2 2 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 F1 CONECT C9 4 C10 C6 H9C1 H9C2 CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 3 C11 C10 H1 CONECT C10 3 N2 C9 N1 CONECT C1 3 C6 C2 O2 CONECT C6 3 C9 C1 C5 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT F1 1 C14 CONECT O1 2 C4 C7 CONECT O2 2 C18 C1 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET PU2 36 HETNAM PU2 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE FORMUL PU2 C14 H14 F1 N5 O2 RESIDUE PU3 52 CONECT C19 4 O3 H191 H192 H193 CONECT O3 2 C19 C5 CONECT C5 3 O3 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 O1 C3 CONECT O1 2 C4 C7 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 3 C9 N1 N2 CONECT N1 2 C10 C11 CONECT C11 3 N1 C13 C12 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT C12 3 C11 N4 N2 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C13 C14 CONECT N2 3 C10 C12 C15 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET PU3 52 HETNAM PU3 9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE FORMUL PU3 C19 H25 N5 O3 RESIDUE PU4 44 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 H9C1 H9C2 CONECT C1 3 C9 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET PU4 44 HETNAM PU4 9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE FORMUL PU4 C17 H21 N5 O1 RESIDUE PU5 44 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT C9 4 C10 C6 H9C1 H9C2 CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 2 C11 C10 CONECT C10 3 N2 C9 N1 CONECT C1 3 C6 C2 H1 CONECT C6 3 C9 C1 C5 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET PU5 44 HETNAM PU5 9-BUTYL-8-(3-METHOXYBENZYL)-9H-PURIN-6-AMINE FORMUL PU5 C17 H21 N5 O1 RESIDUE PU6 43 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 H9C1 H9C2 CONECT C1 3 C9 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 O3 C4 CONECT C2 3 C1 C3 H2 CONECT O3 2 C5 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O3 O1 H7C1 H7C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET PU6 43 HETNAM PU6 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- FORMUL PU6 C17 H19 N5 O2 RESIDUE PU7 48 CONECT C19 4 O20 H191 H192 H193 CONECT C5 3 C6 C4 H5 CONECT O20 2 C19 C6 CONECT C6 3 C5 O20 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 3 C9 N1 N2 CONECT N1 2 C10 C11 CONECT C11 3 N1 C13 C12 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT C12 3 C11 N4 N2 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C13 C14 CONECT N2 3 C10 C12 C15 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET PU7 48 HETNAM PU7 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE FORMUL PU7 C18 H23 N5 O2 RESIDUE PU8 52 CONECT C19 4 O3 H191 H192 H193 CONECT O3 2 C19 C5 CONECT C5 3 O3 C6 C4 CONECT C6 3 C5 C1 CL CONECT C4 3 C5 O1 C3 CONECT O1 2 C4 C7 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 3 C9 N1 N2 CONECT N1 2 C10 C11 CONECT C11 3 N1 C13 C12 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT C12 3 C11 N4 N2 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C13 C14 CONECT N2 3 C10 C12 C15 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT CL 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET PU8 52 HETNAM PU8 9-BUTYL-8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6 HETNAM 2 PU8 -YLAMINE FORMUL PU8 C19 H24 Cl1 N5 O3 RESIDUE PU9 51 CONECT CL 1 C13 CONECT C13 3 CL C15 C12 CONECT C15 3 C13 O3 C17 CONECT O3 2 C15 C20 CONECT C20 4 O3 H201 H202 H203 CONECT C17 3 C15 O2 C16 CONECT O2 2 C17 C19 CONECT C19 4 O2 H191 H192 H193 CONECT C16 3 C17 O1 C14 CONECT O1 2 C16 C18 CONECT C18 4 O1 H181 H182 H183 CONECT C14 3 C16 C12 H14 CONECT C12 3 C13 C14 C6 CONECT C6 4 C12 C5 H6C1 H6C2 CONECT C5 3 C6 N3 N4 CONECT N3 2 C5 C2 CONECT C2 3 N3 C3 C1 CONECT C3 3 C2 N5 N2 CONECT N5 3 C3 H5N1 H5N2 CONECT C1 3 C2 N1 N4 CONECT N1 2 C1 C4 CONECT C4 3 N1 N2 H4 CONECT N2 2 C3 C4 CONECT N4 3 C5 C1 C7 CONECT C7 4 N4 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 2 C9 C11 CONECT C11 2 C10 H11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H4 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 END HET PU9 51 HETNAM PU9 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H- HETNAM 2 PU9 PURIN-6-YLAMINE FORMUL PU9 C20 H22 Cl1 N5 O3 RESIDUE PUA 77 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT PB 4 O1B O2B O3A O3 CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PA PB CONECT PG 4 O1G O2G O3G O3' CONECT O1G 2 PG H1G CONECT O2G 2 PG H2G CONECT O3G 1 PG CONECT N9A 3 C4A C8A C1' CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9A O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 PG C3' CONECT O5 2 C5 PD CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1 CONECT C1 4 O4 C2 N1U H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 PB C3 CONECT PD 4 O5 O1D O2D O3D CONECT O1D 2 PD HD1 CONECT O2D 2 PD HD2 CONECT O3D 1 PD CONECT N1U 3 C1 C6U C2U CONECT C6U 3 N1U C5U H6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U H3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C6U C4U H5U CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H1G 1 O1G CONECT H2G 1 O2G CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HD1 1 O1D CONECT HD2 1 O2D CONECT H6U 1 C6U CONECT H3U 1 N3U CONECT H5U 1 C5U END HET PUA 77 HETSYN PUA U-PI-A-PI HETNAM PUA ADENYLATE-3'-PHOSPHATE-[[2'-DEOXY-URIDINE-5'-PHOSPHATE] HETNAM 2 PUA -3'-PHOSPHATE] FORMUL PUA C19 H27 N7 O20 P4 RESIDUE PUB 85 CONECT CHC 4 C4C C1D HHC1 HHC2 CONECT NC 2 C1C C4C CONECT C1C 3 NC C2C CHB CONECT C2C 3 C1C C3C CAC CONECT C3C 3 C2C C4C CMC CONECT C4C 3 CHC NC C3C CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC HOC2 CONECT ND 3 C1D C4D HND CONECT C1D 4 CHC ND C2D H1D1 CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CBD 4 CAD HBD1 HBD2 HBD3 CONECT OD 1 C4D CONECT NA 3 C1A C4A HNA CONECT C1A 3 NA C2A OA CONECT C2A 3 C1A C3A CMA CONECT C3A 3 C2A C4A CAA CONECT C4A 4 NA C3A CHA H4A1 CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CBA 4 CAA HBA1 HBA2 HBA3 CONECT OA 1 C1A CONECT CHA 4 C4A C1B HHA1 HHA2 CONECT CAA 4 C3A CBA HAA1 HAA2 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT NB 3 C1B C4B HNB CONECT C1B 3 CHA NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B CHB CONECT CHB 3 C1C C4B HHB1 CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB HOB2 CONECT HHC1 1 CHC CONECT HHC2 1 CHC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HOC2 1 O2C CONECT HND 1 ND CONECT H1D1 1 C1D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HNA 1 NA CONECT H4A1 1 C4A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HHA1 1 CHA CONECT HHA2 1 CHA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HNB 1 NB CONECT HHB1 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HOB2 1 O2B END HET PUB 85 HETNAM PUB PHYCOUROBILIN FORMUL PUB C33 H42 N4 O6 RESIDUE PUG 35 CONECT O1 1 C2 CONECT C2 3 O1 N3 N1 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O2 C9 CONECT O2 1 C4 CONECT N1 3 C2 C8 H1 CONECT C8 3 N1 C9 N7 CONECT C9 3 C4 C8 N5 CONECT N5 3 C9 C6 H5 CONECT N7 3 C8 C6 C10 CONECT C6 3 N5 N7 O4 CONECT O4 1 C6 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H5 1 N5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET PUG 35 HETNAM PUG 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) FORMUL PUG C10 H14 N4 O7 RESIDUE PUL 126 CONECT C12 3 C13 C11 O12 CONECT C13 4 C12 C14 O13 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C11 3 C12 C10 C43 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C42 CONECT C6 3 C7 C5 H6 CONECT C5 4 C6 C4 O5 H5 CONECT C4 3 C5 C41 C3 CONECT O12 1 C12 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 C1 CONECT C43 4 C11 H431 H432 H433 CONECT C42 4 C7 H421 H422 H423 CONECT C41 4 C4 H411 H412 H413 CONECT C3 3 C4 C2 H3 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 O21 C2 O1 CONECT O1 1 C1 CONECT O5 2 C5 HB CONECT O13 2 C13 HA CONECT C22 4 C21 C23 C44 H22 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 C45 H24 CONECT C25 3 C24 C26 O25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C44 4 C22 H441 H442 H443 CONECT O23 2 C23 HD CONECT O25 1 C25 CONECT C32 4 C31 O32 C33 H32 CONECT O32 2 C32 HE CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 C35 CONECT C35 4 O33 O35 C36 H35 CONECT C45 4 C24 H451 H452 H453 CONECT O35 2 C35 C39 CONECT C39 4 O35 C38 C40 H39 CONECT C38 4 C39 C37 O38 H38 CONECT C37 4 C38 C36 O37 H37 CONECT C36 4 C35 C37 O36 H36 CONECT C46 4 O36 H461 H462 H463 CONECT O36 2 C36 C46 CONECT O37 2 C37 HF CONECT O38 2 C38 C47 CONECT C47 4 O38 H471 H472 H473 CONECT C40 4 C39 H401 H402 H403 CONECT C34 4 C33 H341 H342 H343 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H21 1 C21 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H3 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT HB 1 O5 CONECT HA 1 O13 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HD 1 O23 CONECT H32 1 C32 CONECT HE 1 O32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HF 1 O37 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET PUL 126 HETSYN PUL PULVOMYCIN HETNAM PUL (1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,1 HETNAM 2 PUL 4E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-11,2 HETNAM 3 PUL 2-DIOXOOXACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-YL]-2 HETNAM 4 PUL ,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-TRIEN-1- HETNAM 5 PUL YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L-GALACTOPYRANOSIDE FORMUL PUL C47 H66 O13 RESIDUE PUR 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 H6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H2 1 C2 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET PUR 31 HETNAM PUR PURINE RIBOSIDE FORMUL PUR C10 H13 N4 O4 1+ RESIDUE PUT 18 CONECT N2 3 C4 HN21 HN22 CONECT C4 4 N2 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C1 HN11 HN12 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET PUT 18 HETSYN PUT PUTRESCINE HETNAM PUT 1,4-DIAMINOBUTANE FORMUL PUT C4 H12 N2 RESIDUE PUX 43 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 F CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 H9C1 H9C2 CONECT C1 3 C9 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 O3 C4 CONECT C2 3 C1 C3 H2 CONECT O3 2 C5 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O3 O1 H7C1 H7C2 CONECT F 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET PUX 43 HETNAM PUX 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-PURI HETNAM 2 PUX N-6-YLAMINE FORMUL PUX C17 H18 F1 N5 O2 RESIDUE PUY 63 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OM CONECT O 1 C CONECT OM 2 CZ CMZ CONECT CMZ 4 OM HMZ1 HMZ2 HMZ3 CONECT C 3 CA O N3' CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 C9 C10 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 3 C C3' H3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HMZ1 1 CMZ CONECT HMZ2 1 CMZ CONECT HMZ3 1 CMZ CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 N3' END HET PUY 63 HETNAM PUY PUROMYCIN FORMUL PUY C22 H29 N7 O5 RESIDUE PUZ 47 CONECT C19 2 C18 H19 CONECT C18 2 C19 C17 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C11 3 C12 C13 N1 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT N3 2 C13 C14 CONECT C14 3 N4 N3 F1 CONECT F1 1 C14 CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 H9C1 H9C2 CONECT C1 3 C9 C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 C7 CONECT C7 4 O2 H7C1 H7C2 H7C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C1 C5 H6 CONECT O5 2 C5 C8 CONECT C8 4 O5 H8C1 H8C2 H8C3 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 END HET PUZ 47 HETNAM PUZ 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLA HETNAM 2 PUZ MINE FORMUL PUZ C19 H20 F1 N5 O2 RESIDUE PVA 21 CONECT C1 4 C2 N P H1 CONECT C2 4 C1 C3 CM H2 CONECT C3 4 C2 H31 H32 H33 CONECT CM 4 C2 HM1 HM2 HM3 CONECT N 3 C1 HN1 HN2 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN1 1 N CONECT HN2 1 N CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PVA 21 HETNAM PVA 1-AMINO-2-METHYL-PROPYLPHOSPHONIC ACID FORMUL PVA C4 H12 N1 O3 P1 RESIDUE PVB 55 CONECT N1 2 C2 C6 CONECT C9 4 N9 C11 C10 H9 CONECT N9 3 C9 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT C6 3 N1 C5 N6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT N6 3 C6 C1A HN6 CONECT C1A 3 N6 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A CX CONECT C5A 3 C4A CL1 C6A CONECT CL1 1 C5A CONECT C6A 3 C1A C5A H6A CONECT CX 3 C4A OX1 OX2 CONECT OX1 2 CX HO1 CONECT OX2 1 CX CONECT N2 3 C2 C12 HN2 CONECT C12 4 N2 C13 C15 H12 CONECT C13 4 C12 C16 C14 H13 CONECT C16 4 C13 H161 H162 H163 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 O1 H151 H152 CONECT O1 2 C15 HO CONECT C11 4 C9 H111 H112 H113 CONECT C10 4 C9 H101 H102 H103 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H6A 1 C6A CONECT HO1 1 OX1 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET PVB 55 HETNAM PVB PURVALANOL FORMUL PVB C20 H25 Cl1 N6 O3 RESIDUE PVC 70 CONECT CP1 3 OP CP2 O6 CONECT OP 1 CP1 CONECT CP2 4 CP1 CP3 HP21 HP22 CONECT CP3 4 CP2 CP4 HP31 HP32 CONECT CP4 4 CP3 CP5 HP41 HP42 CONECT CP5 4 CP4 CP6 HP51 HP52 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 CP8 HP71 HP72 CONECT CP8 4 CP7 CP9 HP81 HP82 CONECT CP9 4 CP8 CPA HP91 HP92 CONECT CPA 4 CP9 CPB HPA1 HPA2 CONECT CPB 4 CPA CPC HPB1 HPB2 CONECT CPC 4 CPB CPD HPC1 HPC2 CONECT CPD 4 CPC CPE HPD1 HPD2 CONECT CC6 4 CC5 O6 HC61 HC62 CONECT CC5 4 CC6 CC4 O5 HC5 CONECT CC4 4 CC5 CC3 O4 HC4 CONECT CC3 3 CC4 CC2 O3 CONECT CC2 3 CC3 CC1 O2 CONECT CC1 3 CC2 OC1 OC2 CONECT O2 2 CC2 H2 CONECT O3 2 CC3 H3 CONECT O4 2 CC4 H4 CONECT O5 2 CC5 H5 CONECT O6 2 CP1 CC6 CONECT OC1 1 CC1 CONECT OC2 2 CC1 HC2 CONECT CPE 4 CPD CPF HPE1 HPE2 CONECT CPF 4 CPE CPG HPF1 HPF2 CONECT CPG 4 CPF HPG1 HPG2 HPG3 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HPC1 1 CPC CONECT HPC2 1 CPC CONECT HPD1 1 CPD CONECT HPD2 1 CPD CONECT HC61 1 CC6 CONECT HC62 1 CC6 CONECT HC5 1 CC5 CONECT HC4 1 CC4 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 O4 CONECT H5 1 O5 CONECT HC2 1 OC2 CONECT HPE1 1 CPE CONECT HPE2 1 CPE CONECT HPF1 1 CPF CONECT HPF2 1 CPF CONECT HPG1 1 CPG CONECT HPG2 1 CPG CONECT HPG3 1 CPG END HET PVC 70 HETNAM PVC (2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-E HETNAM 2 PVC NOIC ACID FORMUL PVC C22 H40 O8 RESIDUE PVD 179 CONECT N1 3 C2 C9 C14 CONECT C2 4 N1 C3 N11 H2 CONECT C3 3 C2 C4 N17 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 O25 CONECT C7 3 C6 C8 O26 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT N11 3 C2 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 C14 O16 N27 CONECT O16 1 C15 CONECT N17 3 C3 C18 H17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 H23 CONECT O24 1 C22 CONECT O25 2 C6 H25 CONECT O26 2 C7 H26 CONECT N27 3 C15 C28 H27 CONECT C28 4 N27 C29 C31 H28 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 H30 CONECT C31 3 C28 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C35 C42 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 N38 H371 H372 CONECT N38 3 C37 C39 H38 CONECT C39 3 N38 N40 N41 CONECT N40 3 C39 H401 H402 CONECT N41 2 C39 H41 CONECT C42 3 C34 O43 N44 CONECT O43 1 C42 CONECT N44 3 C42 C45 H44 CONECT C45 4 N44 C46 C48 H45 CONECT C46 4 C45 O47 H461 H462 CONECT O47 2 C46 H47 CONECT C48 3 C45 O49 N50 CONECT O49 1 C48 CONECT N50 3 C48 C52 H50 CONECT C52 4 N50 C53 C61 H52 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 N56 H551 H552 CONECT N56 3 C55 O57 C58 CONECT O57 2 N56 H57 CONECT C58 3 N56 O59 H58 CONECT O59 1 C58 CONECT C61 3 C52 O62 N63 CONECT O62 1 C61 CONECT N63 3 C61 C64 H63 CONECT C64 4 N63 C65 C70 H64 CONECT C65 4 C64 C66 H651 H652 CONECT C66 4 C65 C67 H661 H662 CONECT C67 4 C66 C68 H671 H672 CONECT C68 4 C67 N69 H681 H682 CONECT N69 3 C68 C95 H69 CONECT C70 3 C64 O71 N72 CONECT O71 1 C70 CONECT N72 3 C70 C73 H72 CONECT C73 4 N72 C74 C81 H73 CONECT C74 4 C73 C75 H741 H742 CONECT C75 4 C74 C76 H751 H752 CONECT C76 4 C75 N77 H761 H762 CONECT N77 3 C76 O78 C79 CONECT O78 2 N77 H78 CONECT C79 3 N77 O80 H79 CONECT O80 1 C79 CONECT C81 3 C73 O82 N83 CONECT O82 1 C81 CONECT N83 3 C81 C84 H83 CONECT C84 4 N83 C85 C88 H84 CONECT C85 4 C84 O86 C87 H85 CONECT O86 2 C85 H86 CONECT C87 4 C85 H871 H872 H873 CONECT C88 3 C84 O89 N90 CONECT O89 1 C88 CONECT N90 3 C88 C91 H90 CONECT C91 4 N90 C92 C95 H91 CONECT C92 4 C91 O93 C94 H92 CONECT O93 2 C92 H93 CONECT C94 4 C92 H941 H942 H943 CONECT C95 3 N69 C91 O96 CONECT O96 1 C95 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H17 1 N17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 O23 CONECT H25 1 O25 CONECT H26 1 O26 CONECT H27 1 N27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 O30 CONECT H33 1 N33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 N38 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H41 1 N41 CONECT H44 1 N44 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 O47 CONECT H50 1 N50 CONECT H52 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H57 1 O57 CONECT H58 1 C58 CONECT H63 1 N63 CONECT H64 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H69 1 N69 CONECT H72 1 N72 CONECT H73 1 C73 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H78 1 O78 CONECT H79 1 C79 CONECT H83 1 N83 CONECT H84 1 C84 CONECT H85 1 C85 CONECT H86 1 O86 CONECT H871 1 C87 CONECT H872 1 C87 CONECT H873 1 C87 CONECT H90 1 N90 CONECT H91 1 C91 CONECT H92 1 C92 CONECT H93 1 O93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H943 1 C94 END HET PVD 179 HETSYN PVD PYOVERDINE-CHROMOPHORE HETNAM PVD N-({(1R,4AR)-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROX HETNAM 2 PVD Y-2,3,4,4A-TETRAHYDRO-1H-PYRIMIDO[1,2-A]QUINOLIN-1-YL}C HETNAM 3 PVD ARBONYL)SERYLARGINYLSERYL-N~5~-FORMYL-N~1~-[9-{3-[FORMY HETNAM 4 PVD L(HYDROXY)AMINO]PROPYL}-3,6-BIS(1-HYDROXYETHYL)-2,5,8,1 HETNAM 5 PVD 1-TETRAOXO-1,4,7,10-TETRAAZACYCLOHEXADECAN-12-YL]-N~5~- HETNAM 6 PVD HYDROXYORNITHINAMIDE FORMUL PVD C55 H85 N17 O22 RESIDUE PVH 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OE CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT OE 2 C CM CONECT CM 4 OE HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET PVH 24 HETNAM PVH HISTIDINE-METHYL-ESTER FORMUL PVH C7 H12 N3 O2 1+ RESIDUE PVL 9 CONECT O2 1 C2 CONECT C2 3 O2 C3 C1 CONECT C3 3 C2 O3 H33 CONECT O3 1 C3 CONECT C1 4 C2 H11 H12 H13 CONECT H33 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET PVL 9 HETNAM PVL PYRUVOYL GROUP FORMUL PVL C3 H4 O2 RESIDUE PVN 84 CONECT C31 4 C32 C3 OXT H31 CONECT C32 4 C31 H321 H322 H323 CONECT C3 3 C31 C2 C4 CONECT C2 3 C3 C21 C1 CONECT C21 4 C2 H211 H212 H213 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C4 HN1 CONECT C4 4 C3 N1 C5 HC4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 3 C5 C7 N2 CONECT C7 3 C6 C41 C8 CONECT C41 4 C7 H411 H412 H413 CONECT N2 3 C6 C9 HN2 CONECT C9 3 N2 C8 C10 CONECT C8 3 C7 C9 C51 CONECT C51 4 C8 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 O54 O55 CONECT O54 2 C53 H54 CONECT O55 1 C53 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 N3 CONECT C12 3 C11 C61 C13 CONECT C61 4 C12 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 3 C62 O64 O65 CONECT O64 1 C63 CONECT O65 2 C63 H65 CONECT N3 2 C11 C14 CONECT C14 3 N3 C13 C15 CONECT C13 3 C12 C14 C71 CONECT C71 4 C13 H711 H712 H713 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 N4 CONECT C17 3 C16 C81 C18 CONECT C81 4 C17 H811 H812 H813 CONECT N4 3 C16 C19 HN4 CONECT C19 3 N4 O19 C18 CONECT O19 1 C19 CONECT C18 3 C17 C19 C91 CONECT C91 4 C18 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT OXT 2 C31 HXT CONECT H321 1 C32 CONECT H322 1 C32 CONECT HC4 1 C4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN1 1 N1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HN2 1 N2 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H101 1 C10 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H54 1 O54 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H65 1 O65 CONECT H151 1 C15 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT HN4 1 N4 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H31 1 C31 CONECT H323 1 C32 CONECT HXT 1 OXT END HET PVN 84 HETNAM PVN PHYCOVIOLOBILIN FORMUL PVN C33 H40 N4 O7 RESIDUE PX1 36 CONECT C1 3 C C2 C11 CONECT C 3 C1 O H CONECT O 2 C HA CONECT C2 3 C1 N2 C3 CONECT N2 2 C2 H2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C12 C15 CONECT O5 2 C12 C13 CONECT C6 3 C7 C13 C16 CONECT C7 3 C6 C8 N7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C' C14 CONECT C' 3 C9 O' H9 CONECT O' 1 C' CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 O5 C11 CONECT C13 3 O5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT C15 4 C4 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT N7 3 C7 H7N1 H7N2 CONECT H 1 C CONECT HA 1 O CONECT H2 1 N2 CONECT H8 1 C8 CONECT H9 1 C' CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H7N1 1 N7 CONECT H7N2 1 N7 END HET PX1 36 HETNAM PX1 (1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL- HETNAM 2 PX1 3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE FORMUL PX1 C16 H13 N3 O4 RESIDUE PX2 88 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 H27 H28 H29 CONECT O7 2 C2 C16 CONECT C16 3 O7 O8 C17 CONECT O8 1 C16 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 H34 H35 CONECT C20 4 C19 C21 H36 H37 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 C23 H40 H41 CONECT C23 4 C22 C24 H42 H43 CONECT C24 4 C23 C25 H44 H45 CONECT C25 4 C24 C26 H46 H47 CONECT C26 4 C25 C27 H48 H49 CONECT C27 4 C26 H50 H51 H52 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C27 END HET PX2 88 HETNAM PX2 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE FORMUL PX2 C27 H52 O8 P1 1- RESIDUE PX4 119 CONECT O1 2 P1 H1P CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H5 H6 H7 CONECT C4 4 N1 H8 H9 H10 CONECT C5 4 N1 H11 H12 H13 CONECT O4 2 P1 C6 CONECT C6 4 O4 C7 H14 H15 CONECT C7 4 C6 C8 O7 H16 CONECT C8 4 C7 O5 H17 H18 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 H23 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 C13 C15 H27 H28 CONECT C15 4 C14 C16 H29 H30 CONECT C16 4 C15 C17 H31 H32 CONECT C17 4 C16 C18 H33 H34 CONECT C18 4 C17 C19 H35 H36 CONECT C19 4 C18 C20 H37 H38 CONECT C20 4 C19 C21 H39 H40 CONECT C21 4 C20 C22 H41 H42 CONECT C22 4 C21 H43 H44 H45 CONECT O7 2 C7 C23 CONECT C23 3 O7 O8 C24 CONECT O8 1 C23 CONECT C24 4 C23 C25 H46 H47 CONECT C25 4 C24 C26 H48 H49 CONECT C26 4 C25 C27 H50 H51 CONECT C27 4 C26 C28 H52 H53 CONECT C28 4 C27 C29 H54 H55 CONECT C29 4 C28 C30 H56 H57 CONECT C30 4 C29 C31 H58 H59 CONECT C31 4 C30 C32 H60 H61 CONECT C32 4 C31 C33 H62 H63 CONECT C33 4 C32 C34 H64 H65 CONECT C34 4 C33 C35 H66 H67 CONECT C35 4 C34 C36 H68 H69 CONECT C36 4 C35 H70 H71 H72 CONECT H1P 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C17 CONECT H34 1 C17 CONECT H35 1 C18 CONECT H36 1 C18 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H39 1 C20 CONECT H40 1 C20 CONECT H41 1 C21 CONECT H42 1 C21 CONECT H43 1 C22 CONECT H44 1 C22 CONECT H45 1 C22 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C25 CONECT H49 1 C25 CONECT H50 1 C26 CONECT H51 1 C26 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C29 CONECT H57 1 C29 CONECT H58 1 C30 CONECT H59 1 C30 CONECT H60 1 C31 CONECT H61 1 C31 CONECT H62 1 C32 CONECT H63 1 C32 CONECT H64 1 C33 CONECT H65 1 C33 CONECT H66 1 C34 CONECT H67 1 C34 CONECT H68 1 C35 CONECT H69 1 C35 CONECT H70 1 C36 CONECT H71 1 C36 CONECT H72 1 C36 END HET PX4 119 HETNAM PX4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PX4 C36 H73 N1 O8 P1 1+ RESIDUE PX6 112 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C17 4 C16 C18 H31 H32 CONECT C18 4 C17 C19 H33 H34 CONECT C19 4 C18 H35 H36 H37 CONECT O7 2 C2 C20 CONECT C20 3 O7 O8 C21 CONECT O8 1 C20 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 C23 H40 H41 CONECT C23 4 C22 C24 H42 H43 CONECT C24 4 C23 C25 H44 H45 CONECT C25 4 C24 C26 H46 H47 CONECT C26 4 C25 C27 H48 H49 CONECT C27 4 C26 C28 H50 H51 CONECT C28 4 C27 C29 H52 H53 CONECT C29 4 C28 C30 H54 H55 CONECT C30 4 C29 C31 H56 H57 CONECT C31 4 C30 C32 H58 H59 CONECT C32 4 C31 C33 H60 H61 CONECT C33 4 C32 C34 H62 H63 CONECT C34 4 C33 C35 H64 H65 CONECT C35 4 C34 H66 H67 H68 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C29 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H59 1 C31 CONECT H60 1 C32 CONECT H61 1 C32 CONECT H62 1 C33 CONECT H63 1 C33 CONECT H64 1 C34 CONECT H65 1 C34 CONECT H66 1 C35 CONECT H67 1 C35 CONECT H68 1 C35 END HET PX6 112 HETNAM PX6 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE FORMUL PX6 C35 H68 O8 P1 1- RESIDUE PX8 124 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C17 4 C16 C18 H31 H32 CONECT C18 4 C17 C19 H33 H34 CONECT C19 4 C18 C20 H35 H36 CONECT C20 4 C19 C21 H37 H38 CONECT C21 4 C20 H39 H40 H41 CONECT O7 2 C2 C22 CONECT C22 3 O7 O8 C23 CONECT O8 1 C22 CONECT C23 4 C22 C24 H42 H43 CONECT C24 4 C23 C25 H44 H45 CONECT C25 4 C24 C26 H46 H47 CONECT C26 4 C25 C27 H48 H49 CONECT C27 4 C26 C28 H50 H51 CONECT C28 4 C27 C29 H52 H53 CONECT C29 4 C28 C30 H54 H55 CONECT C30 4 C29 C31 H56 H57 CONECT C31 4 C30 C32 H58 H59 CONECT C32 4 C31 C33 H60 H61 CONECT C33 4 C32 C34 H62 H63 CONECT C34 4 C33 C35 H64 H65 CONECT C35 4 C34 C36 H66 H67 CONECT C36 4 C35 C37 H68 H69 CONECT C37 4 C36 C38 H70 H71 CONECT C38 4 C37 C39 H72 H73 CONECT C39 4 C38 H74 H75 H76 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C20 CONECT H38 1 C20 CONECT H39 1 C21 CONECT H40 1 C21 CONECT H41 1 C21 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C29 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H59 1 C31 CONECT H60 1 C32 CONECT H61 1 C32 CONECT H62 1 C33 CONECT H63 1 C33 CONECT H64 1 C34 CONECT H65 1 C34 CONECT H66 1 C35 CONECT H67 1 C35 CONECT H68 1 C36 CONECT H69 1 C36 CONECT H70 1 C37 CONECT H71 1 C37 CONECT H72 1 C38 CONECT H73 1 C38 CONECT H74 1 C39 CONECT H75 1 C39 CONECT H76 1 C39 END HET PX8 124 HETNAM PX8 1,2-DISTEAROYL-SN-GLYCERO-3-PHOSPHATE FORMUL PX8 C39 H76 O8 P1 1- RESIDUE PXA 33 CONECT C1 3 C C2 C11 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C12 C15 CONECT O5 2 C12 C13 CONECT C6 3 C7 C13 C16 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C' C14 CONECT C' 3 C9 O' H' CONECT O' 1 C' CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 O5 C11 CONECT C13 3 O5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT C15 4 C4 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT H 1 C CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H7 1 C7 CONECT H' 1 C' CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PXA 33 HETSYN PXA (8-AZA)PHENOXAZINE HETNAM PXA 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-3-OXO(8- HETNAM 2 PXA AZA)PHENOXAZINE FORMUL PXA C15 H11 N3 O4 RESIDUE PXF 34 CONECT C1 3 C C2 C11 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C12 C15 CONECT O5 2 C12 C13 CONECT C6 3 C7 C13 C16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 F8 C9 CONECT F8 1 C8 CONECT C9 3 C8 C' C14 CONECT C' 3 C9 O' H' CONECT O' 1 C' CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 O5 C11 CONECT C13 3 O5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT C15 4 C4 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT H 1 C CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H7 1 C7 CONECT H' 1 C' CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PXF 34 HETSYN PXF 8-FLOURO-PHENOXAZINE HETNAM PXF 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-FLUORO HETNAM 2 PXF -3-OXOPHENOXAZINE FORMUL PXF C16 H11 F1 N2 O4 RESIDUE PXG 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C5 3 C6 C5A C4 CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT C4 3 C3 C5 C4A CONECT C4A 4 C4 N9 H4A1 H4A2 CONECT C7 3 C8 O2 O8 CONECT C8 3 C7 C9 C13 CONECT O2 2 C7 HO2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O8 1 C7 CONECT N9 3 C4A C10 HN9 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN9 1 N9 END HET PXG 42 HETNAM PXG 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID FORMUL PXG C15 H17 N2 O7 P1 RESIDUE PXI 75 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O1 C24 H3 CONECT O1 2 C3 C4 CONECT C4 3 O1 O2 C5 CONECT O2 1 C4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 4 C5 O3 C16 H7 CONECT O3 2 C7 C8 CONECT C8 4 O3 O4 C15 H8 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 N1 C15 H12 CONECT N1 3 C12 C13 C14 CONECT C13 4 N1 H131 H132 H133 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 C8 C12 O5 H15 CONECT O5 2 C15 HA CONECT C16 4 C7 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 C19 O6 C22 CONECT O6 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C3 C23 C25 H24 CONECT C25 4 C24 H251 H252 H253 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT HA 1 O5 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET PXI 75 HETNAM PXI 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-P HETNAM 2 PXI YRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODOD HETNAM 3 PXI EC-9-ENE-2,8-DIONE FORMUL PXI C25 H43 N1 O6 RESIDUE PXL 21 CONECT OP4 2 C5A HP4 CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 C4 O3 CONECT C4 3 C5 C3 C4A CONECT C4A 3 C4 O4A H4A CONECT O4A 1 C4A CONECT O3 2 C3 HO3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT HP4 1 OP4 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A END HET PXL 21 HETSYN PXL PYRIDOXAL HETNAM PXL 3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE FORMUL PXL C8 H9 N1 O3 RESIDUE PXM 24 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O5 H5A1 H5A2 CONECT O5 2 C5A HO5 CONECT C6 3 N1 C5 H6 CONECT C4A 4 C4 N4 H4A1 H4A2 CONECT N4 3 C4A HN41 HN42 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN41 1 N4 CONECT HN42 1 N4 END HET PXM 24 HETSYN PXM PYRIDOXAMINE HETNAM PXM 4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL FORMUL PXM C8 H12 N2 O2 RESIDUE PXP 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 O4A H4A1 H4A2 CONECT O4A 2 C4A HOA4 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HOA4 1 O4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PXP 28 HETNAM PXP PYRIDOXINE-5'-PHOSPHATE FORMUL PXP C8 H12 N1 O6 P1 RESIDUE PXT 129 CONECT C7 4 C8 O3 O2 C6 CONECT C11 4 C12 O4 C10 H11 CONECT O12 2 C36 HO12 CONECT C13 4 C14 C12 H131 H132 CONECT C18 4 C17 C43 C19 O8 CONECT C14 3 C13 C15 O6 CONECT C15 4 C14 O5 C16 H15 CONECT C17 4 C18 C16 H171 H172 CONECT O1 1 C1 CONECT O6 1 C14 CONECT O5 2 C15 C12 CONECT C12 4 C11 C13 O5 C42 CONECT C42 4 C12 H421 H422 H423 CONECT O4 2 C11 HO4 CONECT C10 4 C11 C9 O3 H10 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C7 C9 H81 H82 CONECT O3 2 C7 C10 CONECT O2 2 C7 C3 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 O2 C4 C2 H3 CONECT C2 4 C3 C41 C1 H2 CONECT C41 4 C2 H411 H412 H413 CONECT C1 3 O1 C2 O10 CONECT C16 4 C15 C17 O7 H16 CONECT C43 4 C18 H431 H432 H433 CONECT C19 4 C18 C20 H191 H192 CONECT O8 2 C18 C21 CONECT C21 4 O8 O7 C20 C22 CONECT O7 2 C16 C21 CONECT C20 4 C19 C21 H201 H202 CONECT C22 4 C21 O9 C23 H22 CONECT O9 2 C22 C25 CONECT C25 4 O9 C44 C24 C26 CONECT C44 4 C25 H441 H442 H443 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C22 C24 H231 H232 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C45 C28 H27 CONECT C45 4 C27 H451 H452 H453 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C46 C30 CONECT C46 4 C29 H461 H462 H463 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 4 C31 O11 C33 H32 CONECT O11 2 C32 C35 CONECT C35 4 O11 C34 C36 H35 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C32 C34 O10 H33 CONECT O10 2 C1 C33 CONECT C36 4 O12 C35 O14 C37 CONECT O14 2 C36 C40 CONECT C40 4 O14 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 3 C39 C47 C37 CONECT C47 4 C38 H471 H472 H473 CONECT C37 3 C36 C38 O13 CONECT O13 2 C37 HO13 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H16 1 C16 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H28 1 C28 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 C33 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT HO13 1 O13 END HET PXT 129 HETNAM PXT PECTENOTOXIN-2 FORMUL PXT C47 H68 O14 RESIDUE PXY 18 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 H1'1 H1'2 H1'3 CONECT C4' 4 C4 H4'1 H4'2 H4'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET PXY 18 HETNAM PXY PARA-XYLENE FORMUL PXY C8 H10 RESIDUE PXZ 34 CONECT C1 3 C C2 C11 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C12 C15 CONECT O5 2 C12 C13 CONECT C6 3 C7 C13 C16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C' C14 CONECT C' 3 C9 O' H' CONECT O' 1 C' CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 O5 C11 CONECT C13 3 O5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT C15 4 C4 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT H 1 C CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H' 1 C' CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PXZ 34 HETSYN PXZ PHENOXAZINE HETNAM PXZ 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-PHENOXAZ HETNAM 2 PXZ IN-3-ONE FORMUL PXZ C16 H12 N2 O4 RESIDUE PY1 33 CONECT C1 3 C2 C5 C8 CONECT C2 3 C1 N3 C10 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 HN4 CONECT C5 3 C1 N4 H5 CONECT C8 3 C1 C21 C25 CONECT C10 3 C2 N12 C16 CONECT N12 2 C10 C13 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 H16 CONECT C21 3 C8 C22 C28 CONECT C22 3 C21 N23 C31 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C8 C24 H25 CONECT C28 3 C21 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C22 C30 H31 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET PY1 33 HETNAM PY1 4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE FORMUL PY1 C17 H12 N4 RESIDUE PY2 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C 4 C3 S H1 H2A CONECT S 2 C HS CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT HS 1 S END HET PY2 15 HETNAM PY2 3-(MERCAPTOMETHYLENE)PYRIDINE FORMUL PY2 C6 H7 N1 S1 RESIDUE PY3 88 CONECT C3 3 C4 C2 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT C1 3 C2 N6 H1 CONECT C2 3 C3 C1 H2 CONECT N6 2 C5 C1 CONECT N7 3 C3 C8 HN7 CONECT C8 3 N7 C9 O10 CONECT C9 3 C8 C11 C15 CONECT O10 1 C8 CONECT C11 3 C9 C12 C19 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C9 C14 H15 CONECT C16 3 C14 N17 N18 CONECT N17 2 C16 H17 CONECT N18 3 C16 H181 H182 CONECT C19 4 C11 N20 H191 H192 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 C22 O24 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C25 C29 CONECT O24 1 C21 CONECT C25 3 N23 C26 O48 CONECT C26 3 C25 N27 N31 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 N23 C28 C30 CONECT C30 3 C29 C35 C39 CONECT N31 3 C26 C32 H31 CONECT C32 4 N31 C33 C34 H32 CONECT C33 4 C32 H331 H332 H333 CONECT C34 4 C32 H341 H342 H343 CONECT C35 3 C30 C36 H35 CONECT C36 3 C35 C37 N40 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C41 CONECT C39 3 C30 C38 H39 CONECT N40 3 C36 H401 H402 CONECT C41 3 C38 N42 O46 CONECT N42 3 C41 C43 H42 CONECT C43 4 N42 C44 C47 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT O46 1 C41 CONECT C47 4 C43 H471 H472 H473 CONECT O48 1 C25 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 N17 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H28 1 C28 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H42 1 N42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET PY3 88 HETNAM PY3 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-MET HETNAM 2 PY3 HYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-O HETNAM 3 PY3 XOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLB HETNAM 4 PY3 ENZAMIDE FORMUL PY3 C34 H40 N10 O4 RESIDUE PY4 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB HG1 HG2 HG3 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET PY4 41 HETSYN PY4 VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID HETNAM PY4 2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID FORMUL PY4 C12 H19 N2 O7 P1 RESIDUE PY5 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1 HD2 HD3 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET PY5 44 HETSYN PY5 VITAMIN B6 COMPLEXED WITH 2-AMINO-PENTANOIC ACID HETNAM PY5 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID FORMUL PY5 C13 H21 N2 O7 P1 RESIDUE PY6 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET PY6 47 HETSYN PY6 VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID HETNAM PY6 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID FORMUL PY6 C14 H23 N2 O7 P1 RESIDUE PY7 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 HO8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO8 1 O8 END HET PY7 15 HETSYN PY7 4-PYRIDYLCARBINOL HETNAM PY7 PYRIDIN-4-YLMETHANOL FORMUL PY7 C6 H7 N1 O1 RESIDUE PY8 36 CONECT BR1 1 C1 CONECT C1 3 BR1 C2 C6 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N21 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N7 CONECT N7 3 C6 C8 H7 CONECT C8 4 N7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 N13 H101 H102 CONECT N13 3 C10 S14 H13 CONECT S14 4 N13 O14 O15 C15 CONECT O14 1 S14 CONECT O15 1 S14 CONECT C15 3 S14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 N21 CONECT N21 3 C4 C19 H21 CONECT H2 1 C2 CONECT H21 1 N21 CONECT H7 1 N7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 N13 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET PY8 36 HETSYN PY8 1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3) HETSYN 2 PY8 -BENZENACYLCLANONAPHANE-4,4-DIOXIDE HETNAM PY8 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3 HETNAM 2 PY8 ,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXID HETNAM 3 PY8 E FORMUL PY8 C13 H14 Br1 N5 O2 S1 RESIDUE PYA 33 CONECT C1 3 C2 C1A H1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C4A CONECT C4A 3 N4 C4B C1A CONECT C4B 3 C4A N5 C8A CONECT N5 2 C4B C6 CONECT C6 3 N5 C7 CB CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 C9 CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 C1 C4A C10 CONECT CB 4 C6 CA HB3 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET PYA 33 HETNAM PYA 3-(1,10-PHENANTHROL-2-YL)-L-ALANINE FORMUL PYA C15 H13 N3 O2 RESIDUE PYB 18 CONECT N 3 CA H HN2 CONECT CA 3 N CB1 CB CONECT CB1 3 CA CG1 HB1 CONECT CB 3 CA NG2 HB CONECT CG1 3 CB1 NG2 C CONECT NG2 3 CB CG1 CD CONECT CD 4 NG2 HD1 HD2 HD3 CONECT C 3 CG1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HB1 1 CB1 CONECT HB 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET PYB 18 HETNAM PYB 4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID FORMUL PYB C6 H8 N2 O2 RESIDUE PYC 12 CONECT O7 1 C1 CONECT O8 1 C1 CONECT C1 3 O7 O8 C2 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 N6 H61 CONECT N6 3 C2 C5 HN6 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C5 CONECT HN6 1 N6 END HET PYC 12 HETNAM PYC PYRROLE-2-CARBOXYLATE FORMUL PYC C5 H4 N1 O2 1- RESIDUE PYD 18 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' HC6' CONECT C7' 4 C5' HC71 HC72 HC73 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT HC6' 1 C6' CONECT HC71 1 C7' CONECT HC72 1 C7' CONECT HC73 1 C7' END HET PYD 18 HETNAM PYD 2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE FORMUL PYD C6 H9 N3 RESIDUE PYE 16 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 END HET PYE 16 HETNAM PYE TETRAHYDROPYRAN FORMUL PYE C5 H10 O1 RESIDUE PYF 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 C3 O7 H71 H72 CONECT O7 2 C7 HO7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO7 1 O7 END HET PYF 15 HETSYN PYF PYRIDIN-3-YLMETHANOL HETNAM PYF 3-PYRIDINYLCARBINOL FORMUL PYF C6 H7 N1 O1 RESIDUE PYG 15 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET PYG 15 HETSYN PYG PYROGALLOL HETNAM PYG BENZENE-1,2,3-TRIOL FORMUL PYG C6 H6 O3 RESIDUE PYI 48 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT C2A 3 CM2 N1A N3A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H6A CONECT C5A 3 C6A C7A C4A CONECT C7A 4 C5A N3 H7A1 H7A2 CONECT N3 3 C7A C2 C4 CONECT C2 3 N3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 CM6 C4 CONECT CM6 4 C5 CM7 HM61 HM62 CONECT CM7 4 CM6 OM7 HM71 HM72 CONECT OM7 2 CM7 PA CONECT PA 4 OM7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4A 3 C5A N4A N3A CONECT N4A 3 C4A H4A1 H4A2 CONECT N3A 2 C2A C4A CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6A 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H4A1 1 N4A CONECT H4A2 1 N4A END HET PYI 48 HETSYN PYI PYRITHIAMIN PYROPHOSPHATE HETNAM PYI 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDRO HETNAM 2 PYI XY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIU HETNAM 3 PYI M FORMUL PYI C14 H21 N4 O7 P2 1+ RESIDUE PYL 18 CONECT CB 4 CX CG HCB1 HCB2 CONECT CX 4 CB HCX1 HCX2 HCX3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HCD1 CONECT CD2 3 CG CE2 HCD2 CONECT CE1 3 CD1 CZ HCE1 CONECT CE2 3 CD2 CZ HCE2 CONECT CZ 3 CE1 CE2 HCZ1 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCX1 1 CX CONECT HCX2 1 CX CONECT HCX3 1 CX CONECT HCD1 1 CD1 CONECT HCD2 1 CD2 CONECT HCE1 1 CE1 CONECT HCE2 1 CE2 CONECT HCZ1 1 CZ END HET PYL 18 HETNAM PYL PHENYLETHANE FORMUL PYL C8 H10 RESIDUE PYM 11 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 HN12 HN11 CONECT O1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 H33 H32 H31 CONECT HN12 1 N1 CONECT HN11 1 N1 CONECT H33 1 C3 CONECT H32 1 C3 CONECT H31 1 C3 END HET PYM 11 HETNAM PYM PYRUVAMIDE FORMUL PYM C3 H5 N1 O2 RESIDUE PYN 67 CONECT C 3 C1 C2 C9 CONECT C1 3 C C12 N CONECT C2 3 C C3 H21 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 N CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 N13 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT C9 3 C C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 N1 CONECT C12 3 C1 C11 H121 CONECT N 2 C1 C4 CONECT N13 3 C6 C14 HN1 CONECT C14 3 N13 C15 O14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N22 H161 H162 CONECT O14 1 C14 CONECT N1 3 C11 C17 HN11 CONECT C17 3 N1 C18 O1 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N27 H191 H192 CONECT O1 1 C17 CONECT C21 4 N22 C24 H211 H212 CONECT N22 3 C16 C21 C23 CONECT C23 4 N22 C25 H231 H232 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C23 C24 H251 H252 CONECT C26 4 N27 C29 H261 H262 CONECT N27 3 C19 C26 C28 CONECT C28 4 N27 C30 H281 H282 CONECT C29 4 C26 C30 H291 H292 CONECT C30 4 C28 C29 H301 H302 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT HN1 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN11 1 N1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET PYN 67 HETNAM PYN 3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-PROPIONYLAMIN HETNAM 2 PYN O)-ACRIDIN-3-YL]-PROPIONAMIDE FORMUL PYN C27 H33 N5 O2 RESIDUE PYO 33 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT C1' 4 O4' C2' N1 H1' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' C1' O2' H2' CONECT O2' 2 C2' HO2 CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 HC6 CONECT C2 3 N1 O2 N3 CONECT C5 3 C6 C4 HC5 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 HC4 CONECT HOP3 1 OP3 CONECT HOP1 1 OP1 CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 END HET PYO 33 HETNAM PYO 1-(BETA-D-RIBOFURANOSYL)-PYRIMIDIN-2-ONE-5'-PHOSPHATE FORMUL PYO C9 H13 N2 O8 P1 RESIDUE PYP 47 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C10 C2' H1' CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C12 H2 CONECT C3 3 C4 C12 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C6 C13 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C14 H7 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C11 H9 CONECT C10 3 C1' C1 C11 CONECT C11 3 C9 C10 C15 CONECT C12 3 C2 C3 C15 CONECT C13 3 C4 C5 C16 CONECT C14 3 C7 C8 C16 CONECT C15 3 C11 C12 C16 CONECT C16 3 C13 C14 C15 CONECT C2' 4 C1' C3' H2'2 H2'1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H2'2 1 C2' CONECT H2'1 1 C2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT HOP3 1 O3P END HET PYP 47 HETNAM PYP 2'-DEOXYRIBOFURANOSYLPYRENE-5'-MONOPHOSPHATE FORMUL PYP C21 H19 O6 P1 RESIDUE PYQ 24 CONECT C1 3 C2 C14 H11 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C5 N8 CONECT C5 3 C3 C6 C13 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C3 C7 C9 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C2 C11 H121 H122 CONECT C13 3 C5 C14 H131 CONECT C14 3 C1 C13 H141 CONECT H11 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 END HET PYQ 24 HETSYN PYQ 1,2,5,6-TETRAHYDRO-4H-PYRROLO(3,2,1-IJ)QUINOLIN-4-ONE HETNAM PYQ PYROQUILON FORMUL PYQ C11 H11 N1 O1 RESIDUE PYR 10 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 H31 H32 H33 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET PYR 10 HETNAM PYR PYRUVIC ACID FORMUL PYR C3 H4 O3 RESIDUE PYS 12 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 S2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S2 2 C2 HS2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS2 1 S2 END HET PYS 12 HETNAM PYS 2-PYRIDINETHIOL FORMUL PYS C5 H5 N1 S1 RESIDUE PYT 12 CONECT N 3 CA HN1 HN2 CONECT CA 3 N CB C CONECT CB 3 CA HC1 HC2 CONECT C 3 CA NT O CONECT NT 3 C HT1 HT2 CONECT O 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HC1 1 CB CONECT HC2 1 CB CONECT HT1 1 NT CONECT HT2 1 NT END HET PYT 12 HETNAM PYT 2-AMINOPROP-2-ENAMIDE FORMUL PYT C3 H6 N2 O1 RESIDUE PYX 36 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD C1 HE2 HE3 CONECT C1 3 CE C2 C6 CONECT C2 3 C1 N3 HC2 CONECT C6 3 C1 C5 CM6 CONECT N3 2 C2 C4 CONECT C5 3 C6 C4 O5 CONECT CM6 4 C6 N6 HM61 HM62 CONECT C4 3 N3 C5 CM4 CONECT O5 2 C5 HO5 CONECT N6 3 CM6 HN61 HN62 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT HC2 1 C2 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HO5 1 O5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET PYX 36 HETNAM PYX S-[S-THIOPYRIDOXAMINYL]CYSTEINE FORMUL PYX C11 H17 N3 O3 S2 RESIDUE PYY 34 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C1 C2' H1' CONECT C1 3 C1' C6 C2 CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT HOP3 1 O3P END HET PYY 34 HETNAM PYY D-RIBOFURANOSYL-BENZENE-5'-MONOPHOSPHATE FORMUL PYY C11 H15 O7 P1 RESIDUE PYZ 9 CONECT N1 3 N2 C5 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 I4 C5 CONECT I4 1 C4 CONECT C5 3 N1 C4 H5 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 END HET PYZ 9 HETNAM PYZ 4-IODOPYRAZOLE FORMUL PYZ C3 H3 I1 N2 RESIDUE PZ1 84 CONECT C1 4 O1 H1C1 H1C2 H1C3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 H4C1 H4C2 CONECT O2 2 C4 C33 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C20 4 C21 N3 C24 H20 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 H2 CONECT C22 4 N2 C23 H221 H222 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 H241 H242 CONECT O6 2 C24 C14 CONECT C25 3 C26 C30 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O7 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O2 C32 H331 H332 CONECT C34 4 C19 O3 H341 H342 CONECT C9 3 C10 C14 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 4 C11 C13 N1 H112 CONECT C13 3 C12 C14 H13 CONECT C14 3 O6 C9 C13 CONECT C15 3 C11 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N1 H17 CONECT N1 3 C12 C17 C18 CONECT C18 4 N1 C19 H181 H182 CONECT C19 4 C34 C18 H191 H192 CONECT O3 2 C34 H3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H112 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H3 1 O3 END HET PZ1 84 HETNAM PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL] HETNAM 2 PZ1 OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENY HETNAM 3 PZ1 L)PIPERAZIN-2-ONE FORMUL PZ1 C34 H41 N3 O6 RESIDUE PZA 14 CONECT C 3 N1 O C4 CONECT N1 3 C H1 H2 CONECT O 1 C CONECT C1 3 C2 N3 H3 CONECT C2 3 C1 N2 H5 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 H4 CONECT C4 3 C C3 N3 CONECT N3 2 C1 C4 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C1 CONECT H5 1 C2 CONECT H4 1 C3 END HET PZA 14 HETNAM PZA PYRAZINE-2-CARBOXAMIDE FORMUL PZA C5 H5 N3 O1 RESIDUE PZM 21 CONECT N1 3 CB HN11 HN12 CONECT CB 4 N1 CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 O1 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT O1 2 CZ CF1 CONECT CF1 4 O1 HF11 HF12 HF13 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HF11 1 CF1 CONECT HF12 1 CF1 CONECT HF13 1 CF1 END HET PZM 21 HETSYN PZM P-METHOXYBENZYLAMINE HETNAM PZM 1-(4-METHOXYPHENYL)METHANAMINE FORMUL PZM C8 H11 N1 O1 RESIDUE PZN 85 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C6 C7 C8 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 C9 H81 H82 CONECT C9 3 C8 O1 C10 CONECT O1 1 C9 CONECT C10 4 C9 N2 C11 H10 CONECT N2 3 C10 C13 HN2 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT O3 1 C12 CONECT C13 3 N2 C14 O4 CONECT C14 4 C13 C15 N3 H14 CONECT O4 1 C13 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT N3 3 C14 C24 C17 CONECT C18 3 N4 C17 N5 CONECT N4 2 C18 C19 CONECT C19 3 N4 C24 C20 CONECT C24 3 N3 C19 H24 CONECT C17 3 N3 C18 O5 CONECT O5 1 C17 CONECT C20 4 C19 C23 C21 C22 CONECT C23 4 C20 H231 H232 H233 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT N5 3 C18 C25 HN5 CONECT C25 4 N5 C26 H251 H252 CONECT C26 3 C25 C27 N6 CONECT C27 3 C26 N7 C28 CONECT N7 2 C27 O6 CONECT O6 2 N7 N6 CONECT N6 2 C26 O6 CONECT C28 4 C27 H281 H282 H283 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN5 1 N5 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET PZN 85 HETNAM PZN 3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMI HETNAM 2 PZN NO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHY HETNAM 3 PZN L-AMINO)-4-OXO-PENTANOIC ACID ANION FORMUL PZN C28 H44 N7 O6 1- RESIDUE PZO 9 CONECT C5 3 C4 N1 HC5 CONECT C4 3 C5 C3 HC4 CONECT C3 3 C4 N2 HC3 CONECT N2 3 C3 N1 HN2 CONECT N1 2 C5 N2 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HC3 1 C3 CONECT HN2 1 N2 END HET PZO 9 HETNAM PZO PYRAZOLE FORMUL PZO C3 H4 N2 RESIDUE PZQ 47 CONECT C1 3 C4 N1 O1 CONECT C2 4 C3 C13 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C1 C3 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C13 H61 H62 CONECT C7 3 C8 C19 H7 CONECT C8 3 C7 C12 H8 CONECT C9 4 C10 C12 H91 H92 CONECT C10 4 C9 N2 H101 H102 CONECT C11 3 C12 C17 C18 CONECT C12 3 C8 C9 C11 CONECT C13 4 C2 C6 H131 H132 CONECT C14 3 C15 N2 O2 CONECT C15 4 C14 N1 H151 H152 CONECT C16 4 C17 N1 H161 H162 CONECT C17 4 C11 C16 N2 H17 CONECT C18 3 C11 C19 H18 CONECT C19 3 C7 C18 H19 CONECT N1 3 C1 C15 C16 CONECT N2 3 C10 C14 C17 CONECT O1 1 C1 CONECT O2 1 C14 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET PZQ 47 HETNAM PZQ PRAZIQUANTEL FORMUL PZQ C19 H24 N2 O2 RESIDUE Q2Y 63 CONECT O36 2 C6 H36 CONECT C6 3 O36 O35 C7 CONECT O35 1 C6 CONECT C7 4 C6 C27 H71 H72 CONECT C27 4 C7 C18 N5 H27 CONECT C18 3 C27 O32 C1 CONECT O32 1 C18 CONECT N5 3 C27 C10 HN5 CONECT C10 3 N5 O33 C9 CONECT O33 1 C10 CONECT C9 4 C10 C12 H91 H92 CONECT C12 3 C9 C21 S37 CONECT C21 3 C12 C23 H21 CONECT C23 3 C21 C14 H23 CONECT C14 3 C23 S37 C17 CONECT S37 2 C12 C14 CONECT C17 4 C14 N3 H171 H172 CONECT N3 3 C17 C19 HN3 CONECT C19 3 N3 O34 C20 CONECT O34 1 C19 CONECT C20 3 C19 C22 C26 CONECT C22 3 C20 C11 H22 CONECT C11 3 C22 C24 H11 CONECT C26 3 C20 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C11 C25 N2 CONECT N2 3 C24 C13 HN2 CONECT C13 3 N2 C29 N1 CONECT C29 3 C13 N4 H29 CONECT N4 2 C29 C31 CONECT C31 3 N4 C30 C8 CONECT C30 3 C31 C15 H30 CONECT C8 3 C31 N1 C16 CONECT N1 2 C13 C8 CONECT C16 3 C8 C28 H16 CONECT C28 3 C16 C15 H28 CONECT C15 3 C30 C28 H15 CONECT C1 4 C18 H11A H12 H13 CONECT H36 1 O36 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H27 1 C27 CONECT HN5 1 N5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT H22 1 C22 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H25 1 C25 CONECT HN2 1 N2 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H16 1 C16 CONECT H28 1 C28 CONECT H15 1 C15 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET Q2Y 63 HETNAM Q2Y 4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]- HETNAM 2 Q2Y METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID FORMUL Q2Y C27 H25 N5 O5 S1 RESIDUE Q50 97 CONECT O49 1 C48 CONECT C48 3 O49 N50 C40 CONECT N50 3 C48 H501 H502 CONECT C40 4 C48 C41 N39 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 C47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT N39 3 C40 C37 H39 CONECT C37 3 N39 O38 C31 CONECT O38 1 C37 CONECT C31 4 C37 C32 N30 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 3 C33 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 H361 H362 CONECT N30 3 C31 C28 H30 CONECT C28 3 N30 O29 C20 CONECT O29 1 C28 CONECT C20 4 C28 C21 C19 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C19 4 C20 C17 H191 H192 CONECT C17 3 C19 O18 C9 CONECT O18 1 C17 CONECT C9 4 C17 N8 C10 H9 CONECT N8 3 C9 C6 HN8 CONECT C6 3 N8 O7 O5 CONECT O7 1 C6 CONECT O5 2 C6 C1 CONECT C1 4 O5 C4 C3 C2 CONECT C4 4 C1 H41 H42 H43A CONECT C3 4 C1 H31A H32 H33 CONECT C2 4 C1 H21 H22 H23A CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H501 1 N50 CONECT H502 1 N50 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H39 1 N39 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H30 1 N30 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H9 1 C9 CONECT HN8 1 N8 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43A 1 C4 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23A 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET Q50 97 HETNAM Q50 {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-E HETNAM 2 Q50 THYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENT HETNAM 3 Q50 YL}-CARBAMIC ACID TERT-BUTYL ESTER FORMUL Q50 C38 H47 N5 O7 RESIDUE Q72 103 CONECT C2 4 C4 C3 C1 H2 CONECT C4 4 C2 H41A H42 H43 CONECT C3 3 C2 C9 C5 CONECT C9 3 C3 C8 H9 CONECT C8 3 C9 C13 C7 CONECT C13 4 C8 C15 C14 H13 CONECT C15 4 C13 H151 H152 H153 CONECT C14 4 C13 H141 H142 H143 CONECT C7 3 C8 S16 C6 CONECT S16 4 C7 N19 O18 O17 CONECT N19 3 S16 C20 HN19 CONECT C20 4 N19 C23 C21 H20 CONECT C23 4 C20 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C30 C27 CONECT C30 3 C28 N32 N31 CONECT N32 3 C30 H321 H322 CONECT N31 2 C30 HN31 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C21 3 C20 N33 O22 CONECT N33 3 C21 C38 C34 CONECT C38 4 N33 C37 H381 H382 CONECT C37 4 C38 N36 H371 H372 CONECT N36 3 C37 C39 C35 CONECT C39 3 N36 C41 O40 CONECT C41 4 C39 C46 C42 H41 CONECT C46 4 C41 C45 H461 H462 CONECT C45 4 C46 N44 H451 H452 CONECT N44 3 C45 C47 C43 CONECT C47 3 N44 N49 N48 CONECT N49 3 C47 H491 H492 CONECT N48 2 C47 HN48 CONECT C43 4 N44 C42 H431 H432 CONECT C42 4 C41 C43 H421 H422 CONECT O40 1 C39 CONECT C35 4 N36 C34 H351 H352 CONECT C34 4 N33 C35 H341 H342 CONECT O22 1 C21 CONECT O18 1 S16 CONECT O17 1 S16 CONECT C6 3 C7 C10 C5 CONECT C10 4 C6 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT C5 3 C3 C6 H5 CONECT C1 4 C2 H11 H12 H13A CONECT H2 1 C2 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H321 1 N32 CONECT H322 1 N32 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 C41 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H491 1 N49 CONECT H492 1 N49 CONECT HN48 1 N48 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H5 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 END HET Q72 103 HETNAM Q72 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROP HETNAM 2 Q72 YLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIP HETNAM 3 Q72 ERIDINE-1-CARBOXIMIDAMIDE FORMUL Q72 C36 H54 N8 O4 S1 RESIDUE Q82 82 CONECT N11 2 C1 C12 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT N7 3 C1 C6 C7 CONECT N2 3 C1 C2 C3 CONECT C1 3 N11 N7 N2 CONECT C2 4 N2 C20 H21A H22A CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 N7 C5 C61 H6 CONECT C7 4 N7 C70 H71A H72A CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 C74 C76 CONECT C74 3 C73 C75 H74 CONECT C75 3 C70 C74 H75 CONECT C12 2 N11 N13 CONECT N13 1 C12 CONECT C76 4 C73 O76 H761 H762 CONECT C26 4 C23 O26 H261 H262 CONECT O76 2 C76 H76 CONECT O26 2 C26 HO6 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72A 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT H72 1 C72 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H76 1 O76 CONECT HO6 1 O26 END HET Q82 82 HETSYN Q82 Q8261 HETNAM Q82 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI HETNAM 2 Q82 S(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHEN HETNAM 3 Q82 YLMETHYL)-2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE} FORMUL Q82 C36 H38 N4 O4 RESIDUE QFI 86 CONECT C 4 C5 C27 C1 H CONECT O 2 C3 C27 CONECT C5 4 C O4 C3 H5 CONECT O4 2 C5 C4 CONECT C4 3 O4 N1 O5 CONECT N1 3 C4 C6 HN1 CONECT C6 4 N1 C7 C8 H6 CONECT C7 4 C6 C15 O6 H7 CONECT C15 4 C7 N2 H151 H152 CONECT N2 3 C15 C16 S CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 C24 C25 H17 CONECT C24 4 C17 H241 H242 H243 CONECT C25 4 C17 H251 H252 H253 CONECT S 4 N2 C18 O7 O8 CONECT C18 3 S C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O1 C22 CONECT O1 2 C21 C26 CONECT C26 4 O1 H261 H262 H263 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O7 1 S CONECT O8 1 S CONECT O6 2 C7 HO6 CONECT C8 4 C6 C9 H81 H82 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C12 H10 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 O40 C13 CONECT O40 2 C14 C41 CONECT C41 4 O40 P42 H411 H412 CONECT P42 4 C41 O45 O44 O43 CONECT O45 2 P42 HO45 CONECT O44 2 P42 HO44 CONECT O43 1 P42 CONECT C13 3 C14 C11 H13 CONECT C11 3 C9 C13 H11 CONECT O5 1 C4 CONECT C3 4 O C5 H31 H32 CONECT C27 4 C O O9 H27 CONECT O9 2 C27 C2 CONECT C2 4 O9 C1 H21 H22A CONECT C1 4 C C2 H11A H12A CONECT H 1 C CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HO45 1 O45 CONECT HO44 1 O44 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H27 1 C27 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H11A 1 C1 CONECT H12A 1 C1 END HET QFI 86 HETNAM QFI ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURA HETNAM 2 QFI N-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METH HETNAM 3 QFI OXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONI HETNAM 4 QFI C ACID FORMUL QFI C29 H41 N2 O12 P1 S1 RESIDUE QIN 71 CONECT C15 3 C16 N3 N2 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C34 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N3 N4 CONECT N3 2 C15 C19 CONECT N4 3 C19 S1 C29 CONECT S1 4 N4 O1 C22 O2 CONECT O1 1 S1 CONECT C29 4 N4 H291 H292 H293 CONECT C34 3 C17 N35 O4 CONECT N35 3 C34 C36 HN35 CONECT C36 4 N35 C28 C56 H36 CONECT C28 4 C36 C8 N1 H28 CONECT C56 4 C36 C62 H561 H562 CONECT O4 1 C34 CONECT C22 4 S1 H221 H222 H223 CONECT O2 1 S1 CONECT C61 3 C62 C64 H61 CONECT C62 3 C56 C61 C63 CONECT C63 3 C62 S2 H63 CONECT S2 2 C63 C64 CONECT C64 3 C61 S2 H64 CONECT C8 4 C28 C10 H81 H82 CONECT N1 3 C28 HN11 HN12 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C13 H111 H112 CONECT C13 4 C11 H131 H132 H133 CONECT N2 3 C15 C5 HN2 CONECT C5 4 N2 C3 H51 H52 CONECT C1 4 C2 C3 H11 H12 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C5 C1 C2 H3 CONECT C4 4 C2 H41 H42 H43 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H28 1 C28 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET QIN 71 HETNAM QIN N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2 HETNAM 2 QIN S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSU HETNAM 3 QIN LFONYL)AMINO]ISONICOTINAMIDE FORMUL QIN C24 H37 N5 O3 S2 RESIDUE QKH 168 CONECT O67 2 C67 HO67 CONECT C67 4 O67 C57 H671 H672 CONECT C57 4 C67 C47 O57 H57 CONECT C47 4 C57 O47 C37 H47 CONECT O47 2 C47 C11 CONECT O57 2 C57 C17 CONECT C17 4 O57 C27 O46 H17 CONECT C27 4 C17 C37 O27 H27 CONECT C37 4 C47 C27 O37 H37 CONECT O37 2 C37 C81 CONECT C81 4 O37 H811 H812 H813 CONECT O27 2 C27 C82 CONECT C82 4 O27 H821 H822 H823 CONECT O46 2 C17 C46 CONECT C46 4 O46 C36 C56 H46 CONECT C36 4 C46 O36 C26 H36 CONECT O36 2 C36 HO36 CONECT C26 4 C36 O26 C16 H26 CONECT O26 2 C26 C83 CONECT C83 4 O26 H831 H832 H833 CONECT C56 4 C46 C66 O56 H56 CONECT C66 4 C56 O66 H661 H662 CONECT O66 2 C66 HO66 CONECT O56 2 C56 C16 CONECT C16 4 C26 O56 O45 H16 CONECT O45 2 C16 C45 CONECT C45 4 O45 C35 C55 H45 CONECT C35 4 C45 O35 C25 H35 CONECT O35 2 C35 HO35 CONECT C25 4 C35 O25 C15 H25 CONECT O25 2 C25 C79 CONECT C79 4 O25 H791 H792 H793 CONECT C55 4 C45 C65 O55 H55 CONECT C65 4 C55 O65 H651 H652 CONECT O65 2 C65 C78 CONECT C78 4 O65 H781 H782 H783 CONECT O55 2 C55 C15 CONECT C15 4 C25 O55 O44 H15 CONECT O44 2 C15 C44 CONECT C44 4 O44 C34 C54 H44 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 HO34 CONECT C24 4 C34 O24 C14 H24 CONECT O24 2 C24 C80 CONECT C80 4 O24 H801 H802 H803 CONECT C54 4 C44 C64 O54 H54 CONECT C64 4 C54 O64 H641 H642 CONECT O64 2 C64 HO64 CONECT O54 2 C54 C14 CONECT C14 4 C24 O54 O43 H14 CONECT O43 2 C14 C43 CONECT C43 4 O43 C33 C53 H43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C33 O23 C13 H23 CONECT O23 2 C23 HO23 CONECT C53 4 C43 C63 O53 H53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT O53 2 C53 C13 CONECT C13 4 C23 O53 O42 H13 CONECT O42 2 C13 C42 CONECT C42 4 O42 C32 C52 H42 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C52 4 C42 C62 O52 H52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT O52 2 C52 C12 CONECT C12 4 C22 O52 O41 H12 CONECT O41 2 C12 C41 CONECT C41 4 O41 C51 C31 H41 CONECT C51 4 C41 C61 O51 H51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT O51 2 C51 C11 CONECT C11 4 O47 O51 C21 H11 CONECT C31 4 C41 O31 C21 H31 CONECT O31 2 C31 C84 CONECT C84 4 O31 H841 H842 H843 CONECT C21 4 C11 C31 O21 H21 CONECT O21 2 C21 HO21 CONECT HO67 1 O67 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H57 1 C57 CONECT H47 1 C47 CONECT H17 1 C17 CONECT H27 1 C27 CONECT H37 1 C37 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H46 1 C46 CONECT H36 1 C36 CONECT HO36 1 O36 CONECT H26 1 C26 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H56 1 C56 CONECT H661 1 C66 CONECT H662 1 C66 CONECT HO66 1 O66 CONECT H16 1 C16 CONECT H45 1 C45 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H25 1 C25 CONECT H791 1 C79 CONECT H792 1 C79 CONECT H793 1 C79 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H781 1 C78 CONECT H782 1 C78 CONECT H783 1 C78 CONECT H15 1 C15 CONECT H44 1 C44 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H24 1 C24 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H803 1 C80 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HO64 1 O64 CONECT H14 1 C14 CONECT H43 1 C43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H13 1 C13 CONECT H42 1 C42 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H12 1 C12 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H11 1 C11 CONECT H31 1 C31 CONECT H841 1 C84 CONECT H842 1 C84 CONECT H843 1 C84 CONECT H21 1 C21 CONECT HO21 1 O21 END HET QKH 168 HETSYN QKH Methyl-beta-cyclodextrin; (1S,3R,5R,6S,8R,10R,11S,13R,1 HETSYN 2 QKH 5R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R, HETSYN 3 QKH 37R,38R,39R,40R,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5, HETSYN 4 QKH 15,20,25,30,35-hexakis(hydroxymethyl)-40,42,43,45,47,49 HETSYN 5 QKH -hexamethoxy-10-(methoxymethyl)-2,4,7,9,12,14,17,19,22, HETSYN 6 QKH 24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8, HETSYN 7 QKH 11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontan HETSYN 8 QKH e-36,37,38,39,41,44,46,48-octol HETNAM QKH Methyl-cyclo-hepta-amylose FORMUL QKH C49 H84 O35 RESIDUE QLG 39 CONECT N 2 CA1 HN CONECT CA1 3 N CB1 C1 CONECT CA2 3 CB2 C2 N2 CONECT CA3 4 C N3 HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CB2 3 CA2 CG2 HB2 CONECT CG1 4 CB1 CD3 HG11 HG12 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT CD3 3 CG1 NE1 OE1 CONECT NE1 3 CD3 HE11 HE12 CONECT OE1 1 CD3 CONECT C1 3 CA1 N2 N3 CONECT C2 3 CA2 O2 N3 CONECT N2 2 CA2 C1 CONECT O2 1 C2 CONECT N3 3 CA3 C1 C2 CONECT OXT 2 C HXT CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HG2 1 CG2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HB2 1 CB2 CONECT HN 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HE11 1 NE1 CONECT HE12 1 NE1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET QLG 39 HETSYN QLG CHROMOPHORE (GLN-LEU-GLY) HETNAM QLG [(4Z)-2-[(1Z)-4-AMINO-4-OXOBUTANIMIDOYL]-4-(2-METHYLPRO HETNAM 2 QLG PYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACI HETNAM 3 QLG D FORMUL QLG C13 H18 N4 O4 RESIDUE QMS 25 CONECT O2 1 S1 CONECT S1 4 O2 O1 C7 N1 CONECT O1 1 S1 CONECT C7 4 S1 H71 H72 H73 CONECT N1 3 S1 C3 HN1 CONECT C3 3 N1 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 N2 C5 CONECT N2 2 C4 C8 CONECT C8 3 N2 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H1 1 C1 END HET QMS 25 HETNAM QMS N-(QUINOLIN-8-YL)METHANESULFONAMIDE FORMUL QMS C10 H10 N2 O2 S1 RESIDUE QNC 19 CONECT O 1 C CONECT C 3 O C2 H CONECT N1 2 C2 C8A CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT H 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET QNC 19 HETNAM QNC 2-CARBONYLQUINOLINE FORMUL QNC C10 H7 N1 O1 RESIDUE QND 20 CONECT N1 2 C2 C10 CONECT C2 3 N1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 H4 CONECT C5 3 C6 C9 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C4 C5 C10 CONECT C10 3 N1 C8 C9 CONECT C 3 C2 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 END HET QND 20 HETNAM QND QUINALDIC ACID FORMUL QND C10 H7 N1 O2 RESIDUE QNO 46 CONECT C29 4 C28 H291 H292 H293 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C2 H211 H212 CONECT C2 3 C21 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O41 C5 CONECT O41 2 C4 H41 CONECT C5 3 C4 C51 C6 CONECT C51 3 C5 C52 H51 CONECT C52 3 C51 C62 H52 CONECT C62 3 C52 C61 H62 CONECT C61 3 C62 C6 H61 CONECT C6 3 C5 C61 N1 CONECT N1 3 C2 C6 OH CONECT OH 1 N1 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H3 1 C3 CONECT H41 1 O41 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H61 1 C61 END HET QNO 46 HETNAM QNO 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE FORMUL QNO C18 H25 N1 O2 RESIDUE QPP 38 CONECT CAK 3 CAL CAP HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAK CAO C2 CONECT C2 3 CAP N1 N3 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 CAA C5 CONECT CAA 3 C4 CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC C5 HAD CONECT C5 3 C4 CAD C6 CONECT C6 3 N1 C5 NAQ CONECT NAQ 3 C6 CAR HAQ CONECT CAR 3 NAQ CAV NAS CONECT CAV 3 CAR CAU HAV CONECT CAU 3 CAV CAW NAT CONECT CAW 4 CAU HAW1 HAW2 HAW3 CONECT NAT 3 CAU NAS HAT CONECT NAS 2 CAR NAT CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAQ 1 NAQ CONECT HAV 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAT 1 NAT END HET QPP 38 HETSYN QPP 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE HETNAM QPP N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE FORMUL QPP C18 H15 N5 RESIDUE QQ2 60 CONECT C22 3 C21 C23 H22 CONECT C1 3 N2 N6 H1 CONECT C5 3 C4 N6 N19 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 N7 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 C33 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 2 C16 N18 CONECT C16 4 C17 N7 H161 H162 CONECT C13 3 C8 C12 CL1 CONECT C20 3 N19 C21 C25 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 C16 CONECT N18 1 C17 CONECT N19 3 C5 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C24 O26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C23 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C31 C32 CONECT C31 4 N30 H311 H312 H313 CONECT C32 4 N30 H321 H322 H323 CONECT O33 2 C28 H33 CONECT CL1 1 C13 CONECT C33 4 C10 H331 H332 H333 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 O33 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET QQ2 60 HETNAM QQ2 [(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMIN HETNAM 2 QQ2 O)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMIN HETNAM 3 QQ2 O]ACETONITRILE FORMUL QQ2 C24 H27 Cl1 N6 O2 RESIDUE QSI 54 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HN21 HN22 CONECT C 3 CA O N10 CONECT O 1 C CONECT N10 3 C S HN0 CONECT S 4 N10 O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 NE2 CONECT HN22 1 NE2 CONECT HN0 1 N10 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' END HET QSI 54 HETNAM QSI 5'-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADENOSINE FORMUL QSI C15 H22 N8 O8 S1 RESIDUE QTR 1 END HET QTR 1 HETNAM QTR OXYGEN OF QUINONE FORMUL QTR O1 RESIDUE QUA 30 CONECT O12 1 C11 CONECT C11 3 O12 C2 O1' CONECT C2 3 C11 N1 C3 CONECT N1 2 C2 C9 CONECT C3 3 C2 C4 HC3 CONECT C9 3 N1 C8 C10 CONECT C4 3 C3 C10 C13 CONECT C8 4 C9 O16 C7 HC8 CONECT C10 3 C9 C4 C5 CONECT O16 2 C8 H16 CONECT C7 4 C8 C6 HC71 HC72 CONECT C13 4 C4 O15 C14 H13 CONECT O15 2 C13 H15 CONECT C5 3 C10 C6 HC5 CONECT C14 4 C13 H141 H142 H143 CONECT C6 3 C7 C5 HC6 CONECT O1' 2 C11 H1' CONECT HC3 1 C3 CONECT HC8 1 C8 CONECT H16 1 O16 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H13 1 C13 CONECT H15 1 O15 CONECT HC5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HC6 1 C6 CONECT H1' 1 O1' END HET QUA 30 HETNAM QUA 8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID FORMUL QUA C12 H13 N1 O4 RESIDUE QUE 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 3 C9 C11 O27 CONECT C11 3 C10 C14 O12 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 O23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O23 2 C18 HO3 CONECT O24 2 C17 HO4 CONECT O27 2 C10 HO7 CONECT O29 2 C6 HO9 CONECT O30 2 C2 HO0 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HO3 1 O23 CONECT HO4 1 O24 CONECT HO7 1 O27 CONECT HO9 1 O29 CONECT HO0 1 O30 END HET QUE 32 HETNAM QUE 3,5,7,3',4'-PENTAHYDROXYFLAVONE FORMUL QUE C15 H10 O7 RESIDUE QUI 19 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C10 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 C5 C9 CONECT C 3 C2 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 END HET QUI 19 HETNAM QUI 2-CARBOXYQUINOXALINE FORMUL QUI C9 H6 N2 O2 RESIDUE QUM 58 CONECT C2 3 C3 C1 O15 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 H4 CONECT C11 3 C4 C12 N10 CONECT C12 3 C11 C1 C9 CONECT C1 3 C2 C12 H1 CONECT N10 3 C11 C14 H10 CONECT C14 3 N10 C13 C5 CONECT C13 3 C14 C9 C8 CONECT C9 3 C12 C13 N18 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C13 C7 H8 CONECT N18 2 C9 C19 CONECT C19 4 N18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C27 C25 CONECT C27 4 N24 C28 H271 H272 CONECT C25 4 N24 C26 H251 H252 CONECT C28 4 C27 CL3 H281 H282 CONECT C26 4 C25 CL2 H261 H262 CONECT CL1 1 C6 CONECT O15 2 C2 C17 CONECT C17 4 O15 H171 H172 H173 CONECT CL2 1 C26 CONECT CL3 1 C28 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H10 1 N10 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET QUM 58 HETSYN QUM N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6 HETSYN 2 QUM -CHLORO-2-METHOXY-9-ACRIDINYL)AMINE HETNAM QUM QUINACRINE MUSTARD FORMUL QUM C23 H28 Cl3 N3 O1 RESIDUE QUN 58 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H61 CONECT N1 2 C4 C7 CONECT C7 3 N1 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 3 C5 C8 N2 CONECT C10 3 C7 C11 H101 CONECT C11 3 C10 C12 CL CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT CL 1 C11 CONECT O 2 C1 C14 CONECT C14 4 O H141 H142 H143 CONECT N2 3 C9 C15 HN21 CONECT C15 4 N2 C16 C17 H151 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N3 H191 H192 CONECT N3 3 C19 C20 C21 CONECT C20 4 N3 C22 H201 H202 CONECT C21 4 N3 C23 H211 H212 CONECT C22 4 C20 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H61 1 C6 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN21 1 N2 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET QUN 58 HETSYN QUN 6-CHLORO-9-[[4-(DIETHYLAMINO)-1-METHYLBUTYL]AMINO]-2-ME HETSYN 2 QUN THOXYACRIDINE HETNAM QUN QUINACRINE FORMUL QUN C23 H30 Cl1 N3 O1 RESIDUE QUO 59 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 C8 C10 CONECT C8 3 N9 C7 H8 CONECT C10 4 C7 N11 H101 H102 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HO13 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 HO14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET QUO 59 HETNAM QUO 2-AMINO-7-DEAZA-(2'',3''-DIHYDROXY-CYCLOPENTYLAMINO)-GU HETNAM 2 QUO ANOSINE-5'-MONOPHOSPHATE FORMUL QUO C17 H26 N5 O10 P1 RESIDUE QUS 20 CONECT C01 3 C02 O16 O17 CONECT C02 4 C01 C03 NP3 H02 CONECT C03 4 C02 N14 H031 H032 CONECT C04 3 N14 N15 O18 CONECT C05 3 N15 O19 O20 CONECT NP3 3 C02 HP31 HP32 CONECT N14 3 C03 C04 O20 CONECT N15 3 C04 C05 H15 CONECT O16 1 C01 CONECT O17 2 C01 H17 CONECT O18 1 C04 CONECT O19 1 C05 CONECT O20 2 C05 N14 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT HP31 1 NP3 CONECT HP32 1 NP3 CONECT H15 1 N15 CONECT H17 1 O17 END HET QUS 20 HETSYN QUS QUISQUALATE HETNAM QUS (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PRO HETNAM 2 QUS PIONIC ACID FORMUL QUS C5 H7 N3 O5 RESIDUE QX 19 CONECT N1 2 C2 C10 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C9 CONECT C5 3 C6 C9 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 N4 C5 C10 CONECT C10 3 N1 C8 C9 CONECT C11 3 C2 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H13 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 O13 END HET QX 19 HETNAM QX QUINOXALINE-2-CARBOXYLIC ACID FORMUL QX C9 H6 N2 O2 RESIDUE QYT 25 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C7 3 C6 N9 O10 CONECT C11 3 S8 N9 O12 CONECT C13 3 C14 N18 C4 CONECT C14 3 C1 C13 N15 CONECT C16 3 N15 C17 H16 CONECT N18 2 C13 C17 CONECT C4 3 C3 C13 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C7 C5 S8 CONECT S8 2 C11 C6 CONECT N9 3 C7 C11 HN9 CONECT O10 1 C7 CONECT O12 1 C11 CONECT N15 2 C14 C16 CONECT C17 3 C16 N18 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H17 1 C17 END HET QYT 25 HETSYN QYT 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE HETNAM QYT (5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4- HETNAM 2 QYT DIONE FORMUL QYT C12 H7 N3 O2 S1 RESIDUE R 53 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CA H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N6 CB CJ HA CONECT CB 4 CA OB HB1 HB2 CONECT OB 2 CB HB CONECT CJ 3 CA CO CO' CONECT CO 3 CJ CM HO CONECT CO' 3 CJ CM' HO' CONECT CM 3 CO CP HM CONECT CM' 3 CO' CP HM' CONECT CP 3 CM CM' HP CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT H2 1 C2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB 1 OB CONECT HO 1 CO CONECT HO' 1 CO' CONECT HM 1 CM CONECT HM' 1 CM' CONECT HP 1 CP END HET R 53 HETNAM R 2'-DEOXY-N6-(R)STYRENE OXIDE ADENOSINE MONOPHOSPHATE FORMUL R C18 H22 N5 O7 P1 RESIDUE R01 49 CONECT C1G 3 C1 C2G C6G CONECT C1 3 C1G O2 C4A CONECT O2 1 C1 CONECT C4A 3 C1 C3A C5A CONECT C3A 3 C4A C2A H6 CONECT C2A 3 C3A C1A H5 CONECT C1A 3 C2A C6A C1B CONECT C2B 3 C3B C1B H15 CONECT C3B 3 C2B C4B H16 CONECT C4B 3 C3B C1C C5B CONECT C1C 4 C4B N1D H201 H202 CONECT C5B 3 C4B C6B H18 CONECT C6B 3 C5B C1B H19 CONECT N1D 3 C1C C1F C1E CONECT C1F 4 N1D H271 H272 H273 CONECT C1E 4 N1D C2E H251 H252 CONECT C2E 3 C1E C3E H26 CONECT C3E 3 C2E H291 H292 CONECT C6A 3 C1A C5A H3 CONECT C5A 3 C4A C6A H2 CONECT C2G 3 C1G C3G H13 CONECT C3G 3 C2G C4G H12 CONECT C4G 3 C3G BR27 C5G CONECT C1B 3 C1A C2B C6B CONECT BR27 1 C4G CONECT C5G 3 C4G C6G H10 CONECT C6G 3 C1G C5G H9 CONECT H6 1 C3A CONECT H5 1 C2A CONECT H15 1 C2B CONECT H16 1 C3B CONECT H201 1 C1C CONECT H202 1 C1C CONECT H18 1 C5B CONECT H19 1 C6B CONECT H271 1 C1F CONECT H272 1 C1F CONECT H273 1 C1F CONECT H251 1 C1E CONECT H252 1 C1E CONECT H26 1 C2E CONECT H291 1 C3E CONECT H292 1 C3E CONECT H3 1 C6A CONECT H2 1 C5A CONECT H13 1 C2G CONECT H12 1 C3G CONECT H10 1 C5G CONECT H9 1 C6G END HET R01 49 HETNAM R01 (4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)(4- HETNAM 2 R01 BROMOPHENYL)METHANONE FORMUL R01 C24 H22 Br1 N1 O1 RESIDUE R02 54 CONECT C1G 3 C1 C6G C2G CONECT C1 3 C1G O2 C1A CONECT O2 1 C1 CONECT C1A 3 C1 C2A C6A CONECT C2A 3 C1A C3A H6 CONECT C3A 3 C2A C4A H5 CONECT C4A 3 C3A O1B C5A CONECT O1B 2 C4A C2B CONECT C2B 4 O1B C3B H151 H152 CONECT C3B 4 C2B C5B C4B H16 CONECT C5B 4 C3B C4B H171 H172 CONECT C2F 4 C1F C3F H191 H192 CONECT C1F 4 C2F N1D C3F H20 CONECT N1D 3 C1F C1C C1E CONECT C1C 4 N1D C4B H271 H272 CONECT C1E 4 N1D C2E H251 H252 CONECT C2E 3 C1E C3E H26 CONECT C3E 3 C2E H291 H292 CONECT C5A 3 C4A C6A H3 CONECT C6A 3 C1A C5A H2 CONECT C6G 3 C1G C5G H13 CONECT C5G 3 C6G C4G H12 CONECT C4G 3 C5G BR25 C3G CONECT BR25 1 C4G CONECT C3G 3 C4G C2G H10 CONECT C4B 4 C3B C5B C1C H4B CONECT C3F 4 C2F C1F H3F1 H3F2 CONECT C2G 3 C1G C3G H9 CONECT H6 1 C2A CONECT H5 1 C3A CONECT H151 1 C2B CONECT H152 1 C2B CONECT H16 1 C3B CONECT H171 1 C5B CONECT H172 1 C5B CONECT H191 1 C2F CONECT H192 1 C2F CONECT H20 1 C1F CONECT H271 1 C1C CONECT H272 1 C1C CONECT H251 1 C1E CONECT H252 1 C1E CONECT H26 1 C2E CONECT H291 1 C3E CONECT H292 1 C3E CONECT H3 1 C5A CONECT H2 1 C6A CONECT H13 1 C6G CONECT H12 1 C5G CONECT H10 1 C3G CONECT H4B 1 C4B CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H9 1 C2G END HET R02 54 HETNAM R02 {4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPR HETNAM 2 R02 OPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE FORMUL R02 C24 H26 Br1 N1 O2 RESIDUE R03 59 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1F CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O H6B1 H6B2 CONECT O 2 C6B C6C CONECT C6C 3 O C7C C5C CONECT C7C 3 C6C C7P H7C CONECT C7P 3 C7C N1C C3P CONECT N1C 3 C7P N2C C1E CONECT N2C 2 N1C C3C CONECT C3C 3 N2C C3P C1D CONECT C3P 3 C7P C3C C4C CONECT C4C 3 C3P C5C H4C CONECT C5C 3 C6C C4C H5C CONECT C1D 3 C3C C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D BR27 CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT BR27 1 C4D CONECT C1E 4 N1C H1E1 H1E2 H1E3 CONECT C1F 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H7C 1 C7C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1E3 1 C1E CONECT H1F1 1 C1F CONECT H1F2 1 C1F CONECT H1F3 1 C1F END HET R03 59 HETNAM R03 ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]O HETNAM 2 R03 XY}HEXYL)-N-METHYLAMINE FORMUL R03 C24 H30 Br1 N3 O1 RESIDUE R04 51 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1F CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 4 C3B O H4B1 H4B2 CONECT O 2 C4B C6C CONECT C6C 3 O C7C C5C CONECT C7C 3 C6C C7P H7C CONECT C7P 3 C7C N1C C3P CONECT N1C 3 C7P N2C C1E CONECT N2C 2 N1C C3C CONECT C3C 3 N2C C3P C1D CONECT C3P 3 C7P C3C C4C CONECT C4C 3 C3P C5C H4C CONECT C5C 3 C6C C4C F CONECT C1D 3 C3C C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D BR27 CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT F 1 C5C CONECT BR27 1 C4D CONECT C1E 4 N1C H1E1 H1E2 H1E3 CONECT C1F 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H7C 1 C7C CONECT H4C 1 C4C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1E3 1 C1E CONECT H1F1 1 C1F CONECT H1F2 1 C1F CONECT H1F3 1 C1F END HET R04 51 HETNAM R04 (2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H HETNAM 2 R04 -INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE FORMUL R04 C22 H23 Br1 F1 N3 O1 RESIDUE R11 57 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 N CONECT C6 3 C5 C7 HC6 CONECT C7 3 C2 C6 HC7 CONECT N 3 C5 C HN CONECT C 4 N C8 H1C H2C CONECT N3 2 C8 C7A CONECT C8 3 C N3 N9 CONECT N9 3 C8 C3A C14 CONECT C3A 3 N9 C7A C10 CONECT C7A 3 N3 C3A C13 CONECT C10 3 C3A C11 H10C CONECT C11 3 C10 C12 H11C CONECT C12 3 C11 C13 C9 CONECT C13 3 C7A C12 H13C CONECT C14 4 N9 H141 H142 H143 CONECT C9 4 C12 N4 HC91 HC92 CONECT N4 3 C9 C15 C18 CONECT C15 3 N4 N16 C23 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 C19 CONECT C18 3 N4 C17 C22 CONECT C19 3 C17 C20 H19C CONECT C20 3 C19 C21 H20C CONECT C21 3 C20 C22 H21C CONECT C22 3 C18 C21 H22C CONECT C23 4 C15 H231 H232 H233 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HN 1 N CONECT H1C 1 C CONECT H2C 1 C CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H13C 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H21C 1 C21 CONECT H22C 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET R11 57 HETNAM R11 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-B HETNAM 2 R11 ENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE FORMUL R11 C25 H25 N7 RESIDUE R12 46 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O2 O3 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C5 H201 H202 H203 CONECT C23 4 C3 H231 H232 H233 CONECT O1 2 C1 HO1 CONECT O2 1 C15 CONECT O3 2 C15 HO3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET R12 46 HETNAM R12 9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-4,6 HETNAM 2 R12 ,8-TRIENOIC ACID FORMUL R12 C19 H24 O3 RESIDUE R13 55 CONECT C1 4 C2 C10 C20 C21 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C18 C19 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 3 C8 C12 C22 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O1 O2 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C4 H191 H192 H193 CONECT C20 4 C1 H201 H202 H203 CONECT C21 4 C1 H211 H212 H213 CONECT C22 4 C11 H221 H222 H223 CONECT C23 4 C15 H231 H232 H233 CONECT O1 1 C17 CONECT O2 2 C17 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO2 1 O2 END HET R13 55 HETNAM R13 3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH HETNAM 2 R13 THALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID FORMUL R13 C23 H30 O2 RESIDUE R16 50 CONECT C27 4 C28 H271 H272 H273 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET R16 50 HETNAM R16 HEXADECANE FORMUL R16 C16 H34 RESIDUE R17 48 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 4 C3B O5B H4B1 H4B2 CONECT O5B 2 C4B C6C CONECT C6C 3 O5B C7C C5C CONECT C7C 3 C6C C7P H7C CONECT C7P 3 C7C O1C C3P CONECT O1C 2 C7P C2C CONECT C2C 3 O1C C3C H2C CONECT C3C 3 C2C C3P C1D CONECT C3P 3 C7P C3C C4C CONECT C4C 3 C3P C5C H4C CONECT C5C 3 C6C C4C H5C CONECT C1D 3 C3C C2D C6D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 C3D C5D BR25 CONECT C5D 3 C4D C6D H5D CONECT C6D 3 C1D C5D H6D CONECT BR25 1 C4D CONECT C1E 4 N1 H1E1 H1E2 H1E3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H7C 1 C7C CONECT H2C 1 C2C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H5D 1 C5D CONECT H6D 1 C6D CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1E3 1 C1E END HET R17 48 HETNAM R17 ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2- HETNAM 2 R17 ENYL}-METHYL-AMINE FORMUL R17 C22 H22 Br1 N1 O2 RESIDUE R18 45 CONECT C1 4 C2 C10 H12A H11A CONECT C2 4 C1 C3 H22 H21 CONECT C3 3 C2 C4 O83 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 C14 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C1 C5 C9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C13 C16 C27 O97 CONECT C18 4 C13 H183 H182 H181 CONECT C27 4 C17 H273 H272 H271 CONECT O83 1 C3 CONECT O97 2 C17 H97 CONECT H12A 1 C1 CONECT H11A 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H4 1 C4 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H273 1 C27 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H97 1 O97 END HET R18 45 HETSYN R18 METHYLTRIENOLONE; 17BETA-HYDROXY-17METHYL-19NORANDROSTA HETSYN 2 R18 -4,9,11-TRIEN-3-ONE; R1881 HETNAM R18 (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE FORMUL R18 C19 H24 O2 RESIDUE R19 56 CONECT C2A 3 C1A C3A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1E C1B CONECT C1E 4 N1 H1E1 H1E2 H1E3 CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O7B H6B1 H6B2 CONECT O7B 2 C6B C6C CONECT C6C 3 O7B C5C C7C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3P H4C CONECT C3P 3 C4C C3C C7P CONECT C3C 3 C3P C1D C2C CONECT C1D 3 C3C C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D BR27 C3D CONECT BR27 1 C4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C2C 3 C3C O1C H2C CONECT O1C 2 C2C C7P CONECT C7P 3 C3P O1C C7C CONECT C7C 3 C6C C7P H7C CONECT C3A 3 C2A H3A1 H3A2 CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1E3 1 C1E CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H2C 1 C2C CONECT H7C 1 C7C CONECT H3A1 1 C3A CONECT H3A2 1 C3A END HET R19 56 HETNAM R19 ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL- HETNAM 2 R19 }-METHYL-AMIN FORMUL R19 C24 H28 Br1 N1 O2 RESIDUE R1A 40 CONECT OXT 2 C HXT CONECT C 3 OXT CA O CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD C3 HE2 HE3 CONECT C3 3 CE C2 C4 CONECT C2 4 C3 C9 C8 N1 CONECT C9 4 C2 H91 H92 H93 CONECT C8 4 C2 H81 H82 H83 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C7 C6 N1 CONECT C7 4 C5 H71 H72 H73 CONECT C6 4 C5 H61 H62 H63 CONECT N1 3 C2 C5 O1 CONECT O1 1 N1 CONECT O 1 C CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET R1A 40 HETSYN R1A S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]) HETSYN 2 R1A CYSTEINE HETNAM R1A 3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM HETNAM 2 R1A -3-YL)METHYL]DISULFANYL}-D-ALANINE FORMUL R1A C12 H21 N2 O3 S2 1+ RESIDUE R1B 43 CONECT O1 1 N1 CONECT N1 3 O1 C2 C5 CONECT C2 4 N1 C8 C9 C3 CONECT C8 4 C2 H81 H82 H83 CONECT C9 4 C2 H91 H92 H93 CONECT C5 4 N1 C7 C6 C4 CONECT C7 4 C5 H71 H72 H73 CONECT C6 4 C5 H61 H62 H63 CONECT C4 3 C5 C10 C3 CONECT C10 4 C4 H101 H102 H103 CONECT C3 3 C2 C4 CE CONECT CE 4 C3 SD HE3 HE2 CONECT SD 2 CE SG CONECT SG 2 SD CB CONECT CB 4 SG CA HB3 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HE3 1 CE CONECT HE2 1 CE CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET R1B 43 HETSYN R1B S-(THIOMETHYL-3-[2,2,4,5,5-PENTAMETHYL PYRROLINE-1-OXYL HETSYN 2 R1B ]) CYSTEINE HETNAM R1B 3-{[(2,2,4,5,5-PENTAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLI HETNAM 2 R1B UM-3-YL)METHYL]DISULFANYL}-L-ALANINE FORMUL R1B C13 H23 N2 O3 S2 1+ RESIDUE R1C 71 CONECT N5 2 RH C21 CONECT N6 2 RH C22 CONECT C21 3 N5 C22 C38 CONECT C22 3 N6 C21 C23 CONECT C23 3 C22 C24 C32 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C23 C31 C33 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C21 C33 C37 CONECT N1 3 RH C1 C5 CONECT N2 3 RH C6 C10 CONECT N3 3 RH C11 C15 CONECT N4 3 RH C16 C20 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 N2 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N2 C9 H10 CONECT C11 3 N3 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 C16 CONECT C16 3 N4 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N4 C19 H20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET R1C 71 HETSYN R1C DELTA-Rhodium(III)- bis-(2,2'-bipyridyl)-5,6-chrysenequ HETSYN 2 R1C inone diimine HETNAM R1C bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-di HETNAM 2 R1C iminato(2-)-kappa~2~N,N']rhodium(4+) FORMUL R1C C38 H26 N6 Rh1 4+ RESIDUE R1F 50 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD C3 HE2 HE3 CONECT C3 3 CE C2 C4 CONECT C2 4 C3 C9 C8 N1 CONECT C9 4 C2 H91 H92 H93 CONECT C8 4 C2 H81 H82 H83 CONECT N1 3 C2 O1 C5 CONECT O1 1 N1 CONECT C4 3 C3 C5 C10 CONECT C5 4 N1 C4 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C10 3 C4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HXT 1 OXT END HET R1F 50 HETSYN R1F S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL-4-PHENYL PYRROLINE HETSYN 2 R1F -1-OXYL]) CYSTEINE HETNAM R1F 3-{[(2,2,5,5-TETRAMETHYL-1-OXO-4-PHENYL-2,5-DIHYDRO-1H- HETNAM 2 R1F PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE FORMUL R1F C18 H25 N2 O3 S2 1+ RESIDUE R1P 25 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' O1' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT O1' 2 C1' P CONECT P 4 O1' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET R1P 25 HETNAM R1P RIBOSE-1-PHOSPHATE FORMUL R1P C5 H11 O8 P1 RESIDUE R1T 52 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' C3 H7'1 H7'2 CONECT C3 3 C7' C2 C4 CONECT C2 3 C3 S1 CP1 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 C3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT CP1 4 C2 CP2 OP1 H1 CONECT CP2 4 CP1 HP21 HP22 HP23 CONECT OP1 2 CP1 HP1 CONECT HP1 1 OP1 CONECT H1 1 CP1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP23 1 CP2 END HET R1T 52 HETSYN R1T 2-[(1R)-1-HYDROXYETHYL]-3-DEAZA-THDP HETNAM R1T 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1R)-1 HETNAM 2 R1T -HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIP HETNAM 3 R1T HOSPHATE FORMUL R1T C15 H23 N3 O8 P2 S1 RESIDUE R20 21 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 N9 H5 CONECT C7 3 C3 C11 C12 CONECT C8 3 C4 C11 H8 CONECT C11 3 C7 C8 H11 CONECT C12 4 C7 H121 H122 H123 CONECT N6 2 C2 N10 CONECT N9 3 C5 N10 HN9 CONECT N10 2 N6 N9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN9 1 N9 END HET R20 21 HETNAM R20 4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE FORMUL R20 C9 H9 N3 RESIDUE R22 46 CONECT C1' 3 C2' C6' O7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' C8' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C9' CONECT C6' 3 C1' C5' H6' CONECT O7' 2 C1' C4 CONECT C8' 4 C3' H8'1 H8'2 H8'3 CONECT C9' 4 C5' H9'1 H9'2 H9'3 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 O8 CONECT C3 3 C2 C4 I9 CONECT C4 3 O7' C3 C5 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 C7 CONECT C7 4 C6 H71 H72 H73 CONECT O8 1 C2 CONECT I9 1 C3 CONECT C10 4 C5 S11 H101 H102 CONECT S11 2 C10 C12 CONECT C12 4 S11 C13 H121 H122 CONECT C13 3 C12 O14 C17 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HN1 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET R22 46 HETNAM R22 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETH HETNAM 2 R22 YL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE FORMUL R22 C20 H20 I1 N1 O3 S1 RESIDUE R23 64 CONECT C4E 4 C5E C3E H4E1 H4E2 CONECT C5E 4 C4E C6E H5E1 H5E2 CONECT C6E 4 C5E N1E H6E1 H6E2 CONECT N1E 3 C6E C2E C1D CONECT C2E 4 N1E C3E H2E1 H2E2 CONECT C3E 4 C4E C2E H3E1 H3E2 CONECT C1D 4 N1E C4C H1D1 H1D2 CONECT C4C 3 C1D C3C C5C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C3C C1C H2C CONECT C1C 3 C2C C6C C4B CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C4C C6C H5C CONECT C4B 4 C1C C3B C5B H4B CONECT C3B 4 C4B C2B H3B1 H3B2 CONECT C2B 4 C3B C1B H2B1 H2B2 CONECT C1B 4 C2B C6B N4 H1B CONECT C6B 4 C1B C5B H6B1 H6B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT N4 3 C1B C1 C1A CONECT C1 3 N4 O3 O2 CONECT O3 2 C1 C1F CONECT C1F 3 O3 C6F C2F CONECT C6F 3 C1F C5F H6F CONECT C5F 3 C6F C4F H5F CONECT C4F 3 C5F C3F CL31 CONECT C3F 3 C4F C2F H3F CONECT C2F 3 C1F C3F H2F CONECT C1A 4 N4 H1A1 H1A2 H1A3 CONECT O2 1 C1 CONECT CL31 1 C4F CONECT H4E1 1 C4E CONECT H4E2 1 C4E CONECT H5E1 1 C5E CONECT H5E2 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4B 1 C4B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H1B 1 C1B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6F 1 C6F CONECT H5F 1 C5F CONECT H3F 1 C3F CONECT H2F 1 C2F CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A END HET R23 64 HETNAM R23 METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]- HETNAM 2 R23 CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER FORMUL R23 C26 H33 Cl1 N2 O2 RESIDUE R36 80 CONECT C 3 C8 C14 C2 CONECT C8 3 C C9 O1 CONECT C9 3 C8 C10 C3 CONECT C10 3 C9 C13 H101 CONECT C13 3 C10 C14 H131 CONECT C14 3 C C13 H141 CONECT C3 4 C9 H31 H32 H33 CONECT C2 4 C H21 H22 H23 CONECT C16 3 C26 C30 C1 CONECT C26 3 C16 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 N1 C30 CONECT N1 3 C29 H11 H12 CONECT C30 3 C16 C29 H301 CONECT O1 2 C8 C34 CONECT C34 4 O1 C25 H341 H342 CONECT C25 3 C34 O26 N16 CONECT O26 1 C25 CONECT N16 3 C25 C17 H161 CONECT C15 4 O14 C12 C17 H151 CONECT O14 2 C15 H14O CONECT C12 4 C15 C4 H121 H122 CONECT C4 4 C12 C5 N3 H41 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C11 C7 H61 CONECT C11 4 C6 H111 H112 H113 CONECT C7 4 C6 H71 H72 H73 CONECT N3 3 C4 C1 HN31 CONECT C1 3 C16 N3 O2 CONECT O2 1 C1 CONECT C17 4 N16 C15 C18 H171 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H301 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H161 1 N16 CONECT H151 1 C15 CONECT H14O 1 O14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN31 1 N3 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 END HET R36 80 HETNAM R36 4-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-H HETNAM 2 R36 YDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE FORMUL R36 C32 H41 N3 O4 RESIDUE R37 80 CONECT C 3 C8 C14 C2 CONECT C8 3 C C9 O1 CONECT C9 3 C8 C10 C3 CONECT C10 3 C9 C13 H101 CONECT C13 3 C10 C14 H131 CONECT C14 3 C C13 H141 CONECT C3 4 C9 H31 H32 H33 CONECT C2 4 C H21 H22 H23 CONECT C16 3 C26 C30 C1 CONECT C26 3 C16 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 N1 CONECT C29 3 C28 C30 H291 CONECT N1 3 C28 H11 H12 CONECT C30 3 C16 C29 H301 CONECT O1 2 C8 C34 CONECT C34 4 O1 C25 H341 H342 CONECT C25 3 C34 O26 N16 CONECT O26 1 C25 CONECT N16 3 C25 C17 H161 CONECT C15 4 O14 C12 C17 H151 CONECT O14 2 C15 H14O CONECT C12 4 C15 C4 H121 H122 CONECT C4 4 C12 C5 N3 H41 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C11 C7 H61 CONECT C11 4 C6 H111 H112 H113 CONECT C7 4 C6 H71 H72 H73 CONECT N3 3 C4 C1 HN31 CONECT C1 3 C16 N3 O2 CONECT O2 1 C1 CONECT C17 4 N16 C15 C18 H171 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H301 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H161 1 N16 CONECT H151 1 C15 CONECT H14O 1 O14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN31 1 N3 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 END HET R37 80 HETNAM R37 3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-H HETNAM 2 R37 YDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE FORMUL R37 C32 H41 N3 O4 RESIDUE R46 55 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O H6B1 H6B2 CONECT O 2 C6B C1C CONECT C1C 3 O C2C C6C CONECT C2C 3 C1C C3C H7C CONECT C3C 3 C2C C4C H7P CONECT N2D 2 C3D S1D CONECT C3D 3 N2D C4C C3P CONECT C4C 3 C3C C3D C5C CONECT C5C 3 C4C C6C H4C CONECT C6C 3 C1C C5C H5C CONECT C3P 3 C3D C4D C7P CONECT C4D 3 C3P C5D H6D CONECT C5D 3 C4D C6D H5D CONECT S1D 2 N2D C7P CONECT C6D 3 C5D C7D BR28 CONECT C7D 3 C6D C7P H3D CONECT C7P 3 C3P S1D C7D CONECT BR28 1 C6D CONECT C1E 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H7C 1 C2C CONECT H7P 1 C3C CONECT H4C 1 C5C CONECT H5C 1 C6C CONECT H6D 1 C4D CONECT H5D 1 C5D CONECT H3D 1 C7D CONECT H1F1 1 C1E CONECT H1F2 1 C1E CONECT H1F3 1 C1E END HET R46 55 HETNAM R46 N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL} HETNAM 2 R46 -N-METHYL-2-PROPEN-1-AMINE FORMUL R46 C23 H27 Br1 N2 O1 S1 RESIDUE R4A 114 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL41 HL42 CONECT CL3 4 CL4 CL2 HL31 HL32 CONECT CL2 4 CL3 CL1 HL21 HL22 CONECT CL1 4 CL2 CAL HL11 HL12 CONECT CAL 3 CL1 CAK CAM CONECT CAK 4 CAL CAJ CAB HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 4 NAA CAM HAN HAN1 CONECT CAM 3 CAL CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCK HCK1 CONECT CCJ 4 CCK CCI HCJ HCJ1 CONECT CCI 3 CCJ CCH HCI CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCH CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCE HCE1 CONECT CCD 4 CCE CCC HCD HCD1 CONECT CCC 4 CCD CCB HCC HCC1 CONECT CCB 4 CCC NCA HCB HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBK HBK1 CONECT CBJ 4 CBK CBI HBJ HBJ1 CONECT CBI 4 CBJ CBH HBI HBI1 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HBH HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBE HBE1 CONECT CBD 4 CBE CBC HBD HBD1 CONECT CBC 4 CBD CBB HBC HBC1 CONECT CBB 4 CBC NBA HBB HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL41 1 CL4 CONECT HL42 1 CL4 CONECT HL31 1 CL3 CONECT HL32 1 CL3 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HL11 1 CL1 CONECT HL12 1 CL1 CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAN1 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCK1 1 CCK CONECT HCJ 1 CCJ CONECT HCJ1 1 CCJ CONECT HCI 1 CCI CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCE1 1 CCE CONECT HCD 1 CCD CONECT HCD1 1 CCD CONECT HCC 1 CCC CONECT HCC1 1 CCC CONECT HCB 1 CCB CONECT HCB1 1 CCB CONECT HBK 1 CBK CONECT HBK1 1 CBK CONECT HBJ 1 CBJ CONECT HBJ1 1 CBJ CONECT HBI 1 CBI CONECT HBI1 1 CBI CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBE1 1 CBE CONECT HBD 1 CBD CONECT HBD1 1 CBD CONECT HBC 1 CBC CONECT HBC1 1 CBC CONECT HBB 1 CBB CONECT HBB1 1 CBB END HET R4A 114 HETNAM R4A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]{3- HETNAM 2 R4A [4-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N HETNAM 3 R4A ~10~)BUTOXY]-N,N-DIMETHYLANILINATO(2-)}RUTHENIUM FORMUL R4A C44 H61 N7 O1 Ru1 RESIDUE R55 81 CONECT O22 1 C21 CONECT C21 3 O22 C14 N23 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N23 3 C21 C31 H23 CONECT C31 4 N23 C32 C37 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 O43 C51 CONECT O43 1 C42 CONECT C51 3 C42 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C56 3 C51 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C53 C55 C61 CONECT C61 3 C54 O62 C71 CONECT O62 1 C61 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 O99 C73 CONECT O99 2 C72 H99 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 N91 CONECT C76 3 C71 C75 H76 CONECT N91 3 C75 C92 C96 CONECT C92 4 N91 C93 H921 H922 CONECT C93 4 C92 C94 H931 H932 CONECT C94 4 C93 C97 C98 C95 CONECT C97 4 C94 H971 H972 H973 CONECT C98 4 C94 H981 H982 H983 CONECT C95 4 C94 C96 H951 H952 CONECT C96 4 N91 C95 H961 H962 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H23 1 N23 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H99 1 O99 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H961 1 C96 CONECT H962 1 C96 END HET R55 81 HETNAM R55 N-[4-({4-[5-(4,4-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZO HETNAM 2 R55 YL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE FORMUL R55 C33 H39 N5 O4 RESIDUE R56 59 CONECT C1 3 C3 C10 H1 CONECT C3 3 C1 C5 H3 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C10 H8 CONECT C10 3 C1 C8 H10 CONECT C12 4 C7 S15 H121 H122 CONECT S15 4 C12 O16 O17 N18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT N18 3 S15 C20 HNI CONECT C20 4 N18 C22 C30 H20 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C37 CONECT C25 4 N24 C27 S33 H25 CONECT C27 4 C25 C30 H271 H272 CONECT C30 4 C20 C27 H301 H302 CONECT S33 2 C25 C34 CONECT C34 4 S33 C37 H341 H342 CONECT C37 4 N24 C34 C39 H37 CONECT C39 3 C37 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C43 HN CONECT C43 4 N41 C46 H431 H432 CONECT C46 4 C43 C49 H461 H462 CONECT C49 4 C46 N52 H491 H492 CONECT N52 3 C49 C54 HN2 CONECT C54 3 N52 N55 N58 CONECT N55 3 C54 HN51 HN52 CONECT N58 2 C54 HN8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HNI 1 N18 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H37 1 C37 CONECT HN 1 N41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H491 1 C49 CONECT H492 1 C49 CONECT HN2 1 N52 CONECT HN51 1 N55 CONECT HN52 1 N55 CONECT HN8 1 N58 END HET R56 59 HETNAM R56 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3 HETNAM 2 R56 ,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AM HETNAM 3 R56 IDE FORMUL R56 C19 H28 N6 O4 S2 RESIDUE R5A 115 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL51 HL52 CONECT CL3 4 CL4 CL2 HL41 HL42 CONECT CL2 4 CL3 CL1 HL31 HL32 CONECT CL1 4 CL2 CL0 HL21 HL22 CONECT CL0 4 CL1 CAG HL11 HL12 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAI CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CAI 3 CAJ CAH HAJ CONECT CAG 3 CL0 CAH CAF CONECT CA0 3 CAK CAM HAG CONECT CAF 3 CAG CAE HAM CONECT CAE 3 CAF NAD HAN CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAE CONECT CAM 3 CA0 CAN HAF CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HBB HCK1 CONECT CCJ 4 CCK CCI HBC HCJ1 CONECT CCI 3 CCJ CCH HBD CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HBE CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HBH HCE1 CONECT CCD 4 CCE CCC HBI HCD1 CONECT CCC 4 CCD CCB HBJ HCC1 CONECT CCB 4 CCC NCA HBK HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HCB HBK1 CONECT CBJ 4 CBK CBI HCC HBJ1 CONECT CBI 4 CBJ CBH HCD HBI1 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HCE HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HCH HBE1 CONECT CBD 4 CBE CBC HCI HBD1 CONECT CBC 4 CBD CBB HCJ HBC1 CONECT CBB 4 CBC NBA HCK HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL51 1 CL4 CONECT HL52 1 CL4 CONECT HL41 1 CL3 CONECT HL42 1 CL3 CONECT HL31 1 CL2 CONECT HL32 1 CL2 CONECT HL21 1 CL1 CONECT HL22 1 CL1 CONECT HL11 1 CL0 CONECT HL12 1 CL0 CONECT HAI 1 CAJ CONECT HAJ 1 CAI CONECT HAG 1 CA0 CONECT HAM 1 CAF CONECT HAN 1 CAE CONECT HAE 1 CAN CONECT HAF 1 CAM CONECT HBB 1 CCK CONECT HCK1 1 CCK CONECT HBC 1 CCJ CONECT HCJ1 1 CCJ CONECT HBD 1 CCI CONECT HCG 1 CCG CONECT HBE 1 CCH CONECT HCF 1 CCF CONECT HBH 1 CCE CONECT HCE1 1 CCE CONECT HBI 1 CCD CONECT HCD1 1 CCD CONECT HBJ 1 CCC CONECT HCC1 1 CCC CONECT HBK 1 CCB CONECT HCB1 1 CCB CONECT HCB 1 CBK CONECT HBK1 1 CBK CONECT HCC 1 CBJ CONECT HBJ1 1 CBJ CONECT HCD 1 CBI CONECT HBI1 1 CBI CONECT HBG 1 CBG CONECT HCE 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HCH 1 CBE CONECT HBE1 1 CBE CONECT HCI 1 CBD CONECT HBD1 1 CBD CONECT HCJ 1 CBC CONECT HBC1 1 CBC CONECT HCK 1 CBB CONECT HBB1 1 CBB END HET R5A 115 HETSYN R5A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R5A {[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R5A N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R5A RUTHENIUM WIRE, 5 CARBON LINKER FORMUL R5A C45 H61 N7 O1 Ru1 RESIDUE R5B 115 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL51 HL52 CONECT CL3 4 CL4 CL2 HL41 HL42 CONECT CL2 4 CL3 CL1 HL31 HL32 CONECT CL1 4 CL2 CL0 HL21 HL22 CONECT CL0 4 CL1 CAG HL11 HL12 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAI CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CAI 3 CAJ CAH HAJ CONECT CAG 3 CL0 CAH CAF CONECT CA0 3 CAK CAM HAG CONECT CAF 3 CAG CAE HAM CONECT CAE 3 CAF NAD HAN CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAE CONECT CAM 3 CA0 CAN HAF CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HBB HCK1 CONECT CCJ 4 CCK CCI HBC HCJ1 CONECT CCI 3 CCJ CCH HBD CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HBE CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HBH HCE1 CONECT CCD 4 CCE CCC HBI HCD1 CONECT CCC 4 CCD CCB HBJ HCC1 CONECT CCB 4 CCC NCA HBK HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HCB HBK1 CONECT CBJ 4 CBK CBI HCC HBJ1 CONECT CBI 4 CBJ CBH HCD HBI1 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HCE HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HCH HBE1 CONECT CBD 4 CBE CBC HCI HBD1 CONECT CBC 4 CBD CBB HCJ HBC1 CONECT CBB 4 CBC NBA HCK HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL51 1 CL4 CONECT HL52 1 CL4 CONECT HL41 1 CL3 CONECT HL42 1 CL3 CONECT HL31 1 CL2 CONECT HL32 1 CL2 CONECT HL21 1 CL1 CONECT HL22 1 CL1 CONECT HL11 1 CL0 CONECT HL12 1 CL0 CONECT HAI 1 CAJ CONECT HAJ 1 CAI CONECT HAG 1 CA0 CONECT HAM 1 CAF CONECT HAN 1 CAE CONECT HAE 1 CAN CONECT HAF 1 CAM CONECT HBB 1 CCK CONECT HCK1 1 CCK CONECT HBC 1 CCJ CONECT HCJ1 1 CCJ CONECT HBD 1 CCI CONECT HCG 1 CCG CONECT HBE 1 CCH CONECT HCF 1 CCF CONECT HBH 1 CCE CONECT HCE1 1 CCE CONECT HBI 1 CCD CONECT HCD1 1 CCD CONECT HBJ 1 CCC CONECT HCC1 1 CCC CONECT HBK 1 CCB CONECT HCB1 1 CCB CONECT HCB 1 CBK CONECT HBK1 1 CBK CONECT HCC 1 CBJ CONECT HBJ1 1 CBJ CONECT HCD 1 CBI CONECT HBI1 1 CBI CONECT HBG 1 CBG CONECT HCE 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HCH 1 CBE CONECT HBE1 1 CBE CONECT HCI 1 CBD CONECT HBD1 1 CBD CONECT HCJ 1 CBC CONECT HBC1 1 CBC CONECT HCK 1 CBB CONECT HBB1 1 CBB END HET R5B 115 HETSYN R5B BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R5B {[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R5B N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R5B RUTHENIUM WIRE WC5 FORMUL R5B C45 H61 N7 O1 Ru1 RESIDUE R5P 27 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET R5P 27 HETNAM R5P RIBOSE-5-PHOSPHATE FORMUL R5P C5 H13 O8 P1 RESIDUE R64 54 CONECT O1 2 C2 C9 CONECT C2 3 O1 C3 C10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 O1 C4 C8 CONECT C10 3 C2 O30 C31 CONECT O30 1 C10 CONECT C31 3 C10 N32 N35 CONECT N32 3 C31 C30 C33 CONECT C30 4 N32 H301 H302 H303 CONECT C33 3 N32 C34 HC33 CONECT C34 3 C33 N35 HC34 CONECT N35 2 C31 C34 CONECT C11 4 C3 H111 H112 H113 CONECT O12 2 C5 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 HC19 CONECT C20 3 C19 C21 HC20 CONECT C21 3 C20 N22 HC21 CONECT N22 2 C21 C23 CONECT C23 3 C18 N22 HC23 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HC19 1 C19 CONECT HC20 1 C20 CONECT HC21 1 C21 CONECT HC23 1 C23 END HET R64 54 HETNAM R64 (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3- HETNAM 2 R64 YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE FORMUL R64 C23 H24 N4 O3 RESIDUE R68 81 CONECT O22 1 C21 CONECT C21 3 O22 C14 N23 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N23 3 C21 C31 H23 CONECT C31 4 N23 C32 C37 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 O43 C51 CONECT O43 1 C42 CONECT C51 3 C42 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C56 3 C51 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C53 C55 C61 CONECT C61 3 C54 O62 C71 CONECT O62 1 C61 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 O82 C73 CONECT O82 2 C72 H82 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 C91 CONECT C76 3 C71 C75 F89 CONECT F89 1 C76 CONECT C91 4 C75 C92 N96 H91 CONECT C92 4 C91 C97 C98 C93 CONECT C97 4 C92 H971 H972 H973 CONECT C98 4 C92 H981 H982 H983 CONECT C93 4 C92 C94 H931 H932 CONECT C94 4 C93 C95 H941 H942 CONECT C95 4 C94 N96 H951 H952 CONECT N96 3 C91 C95 H96 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H23 1 N23 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H82 1 O82 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H91 1 C91 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H96 1 N96 END HET R68 81 HETNAM R68 N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO- HETNAM 2 R68 6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}ISONICOTINAM HETNAM 3 R68 IDE FORMUL R68 C33 H38 F1 N5 O4 RESIDUE R69 68 CONECT O22 1 C21 CONECT C21 3 O22 C14 N23 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N23 3 C21 C31 H23 CONECT C31 4 N23 C32 C37 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 O43 C51 CONECT O43 1 C42 CONECT C51 3 C42 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C56 3 C51 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C53 C55 C61 CONECT C61 3 C54 O62 C71 CONECT O62 1 C61 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 O92 C73 CONECT O92 2 C72 H92 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C76 3 C71 C75 H76 CONECT C75 3 C74 C76 N95 CONECT N95 3 C75 C98 C99 CONECT C98 4 N95 H981 H982 H983 CONECT C99 4 N95 H991 H992 H993 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H23 1 N23 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H92 1 O92 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H991 1 C99 CONECT H992 1 C99 CONECT H993 1 C99 END HET R69 68 HETNAM R69 N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AM HETNAM 2 R69 INO)AZEPAN-3-YL]ISONICOTINAMIDE FORMUL R69 C28 H31 N5 O4 RESIDUE R6A 118 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL61 HL62 CONECT CL3 4 CL4 CL2 HL51 HL52 CONECT CL2 4 CL3 CL1 HL41 HL42 CONECT CL1 4 CL2 CL0 HL31 HL32 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CA0 3 CAK CAM CL5 CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAN CONECT CAM 3 CA0 CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCK HCK1 CONECT CCJ 4 CCK CCI HCJ HCJ1 CONECT CCI 3 CCJ CCH HCI CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCH CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCE HCE1 CONECT CCD 4 CCE CCC HCD HCD1 CONECT CCC 4 CCD CCB HCC HCC1 CONECT CCB 4 CCC NCA HCB HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBK HBK1 CONECT CL0 4 CL1 CL5 HL21 HL22 CONECT CBJ 4 CBK CBI HBJ HBJ1 CONECT CBI 4 CBJ CBH HBI HBI1 CONECT CL5 4 CA0 CL0 HL11 HL12 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HBH HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBE HBE1 CONECT CBD 4 CBE CBC HBD HBD1 CONECT CBC 4 CBD CBB HBC HBC1 CONECT CBB 4 CBC NBA HBB HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL61 1 CL4 CONECT HL62 1 CL4 CONECT HL51 1 CL3 CONECT HL52 1 CL3 CONECT HL41 1 CL2 CONECT HL42 1 CL2 CONECT HL31 1 CL1 CONECT HL32 1 CL1 CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCK1 1 CCK CONECT HCJ 1 CCJ CONECT HCJ1 1 CCJ CONECT HCI 1 CCI CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCE1 1 CCE CONECT HCD 1 CCD CONECT HCD1 1 CCD CONECT HCC 1 CCC CONECT HCC1 1 CCC CONECT HCB 1 CCB CONECT HCB1 1 CCB CONECT HBK 1 CBK CONECT HBK1 1 CBK CONECT HL21 1 CL0 CONECT HL22 1 CL0 CONECT HBJ 1 CBJ CONECT HBJ1 1 CBJ CONECT HBI 1 CBI CONECT HBI1 1 CBI CONECT HL11 1 CL5 CONECT HL12 1 CL5 CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBE1 1 CBE CONECT HBD 1 CBD CONECT HBD1 1 CBD CONECT HBC 1 CBC CONECT HBC1 1 CBC CONECT HBB 1 CBB CONECT HBB1 1 CBB END HET R6A 118 HETSYN R6A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R6A {[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R6A N~10~)HEXYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R6A RUTHENIUM WIRE, 6 CARBON LINKER FORMUL R6A C46 H63 N7 O1 Ru1 RESIDUE R6C 51 CONECT OAP 2 CAQ HAP CONECT CAQ 4 OAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAK NAS HAR CONECT CAK 4 CAR CAI HAK1 HAK2 CONECT CAI 4 CAK HAI1 HAI2 HAI3 CONECT NAS 3 CAR CAT HAS CONECT CAT 3 NAS NAU NAL CONECT NAU 2 CAT CAV CONECT CAV 3 NAU NAW CAN CONECT NAW 3 CAV CAZ CAX CONECT CAZ 4 NAW CAY CBA HAZ CONECT CAY 4 CAZ HAY1 HAY2 HAY3 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT CAX 3 NAW NAO HAX CONECT CAN 3 CAV NAO CAM CONECT NAO 2 CAX CAN CONECT NAL 2 CAT CAM CONECT CAM 3 CAN NAL OAJ CONECT OAJ 2 CAM CAD CONECT CAD 4 OAJ CAE HAD1 HAD2 CONECT CAE 3 CAD CAG CAB CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAG CAF HAH CONECT CAF 3 CAH CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAE CAC HAB CONECT HAP 1 OAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR 1 CAR CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAS 1 NAS CONECT HAZ 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAX 1 CAX CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB END HET R6C 51 HETSYN R6C O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PUR HETSYN 2 R6C IN-2-YLAMINO)-BUTAN-1-OL HETNAM R6C (2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO} HETNAM 2 R6C BUTAN-1-OL FORMUL R6C C19 H25 N5 O2 RESIDUE R6G 82 CONECT C 4 O C28 HC1 HC2 CONECT O 2 C HO1 CONECT N 3 C6 C31 H CONECT N1 3 C11 C29 H1 CONECT C1 3 C2 C6 HA CONECT C2 3 C1 C3 O1 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C21 CONECT C6 3 N C1 C5 CONECT C7 3 C3 C8 C14 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 O1 C10 CONECT O1 2 C2 C9 CONECT C10 3 C9 C11 H10 CONECT C11 4 N1 C10 C12 H11 CONECT C12 3 C11 C13 C20 CONECT C13 3 C8 C12 H13 CONECT C14 3 C7 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C22 CONECT C20 4 C12 H201 H202 H203 CONECT C21 4 C5 H211 H212 H213 CONECT C22 3 C19 O2 O3 CONECT O2 2 C22 H2 CONECT O3 1 C22 CONECT C23 3 C17 O4 N2 CONECT O4 1 C23 CONECT N2 3 C23 C24 HB CONECT C24 4 N2 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C C27 H281 H282 CONECT C29 4 N1 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 N C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT HC1 1 C CONECT HC2 1 C CONECT H281 1 C28 CONECT H282 1 C28 CONECT H 1 N CONECT H311 1 C31 CONECT H312 1 C31 CONECT H1 1 N1 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HA 1 C1 CONECT H4 1 C4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H2 1 O2 CONECT HB 1 N2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO1 1 O CONECT H11 1 C11 END HET R6G 82 HETNAM R6G RHODAMINE 6G FORMUL R6G C33 H41 N3 O5 RESIDUE R71 55 CONECT C8 3 C7 C13 C9 CONECT C7 3 C8 O21 C1 CONECT O21 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 F22 C5 CONECT F22 1 C6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O14 C3 CONECT O14 2 C4 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N24 H201 H202 CONECT N24 3 C20 C27 C25 CONECT C27 4 N24 H271 H272 H273 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C29 H26 CONECT C29 3 C26 H291 H292 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 BR23 C10 CONECT BR23 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H9 1 C9 END HET R71 55 HETSYN R71 R048-8071 HETNAM R71 [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4 HETNAM 2 R71 -BROMOPHENYL)METHANONE FORMUL R71 C23 H27 Br1 F1 N1 O2 RESIDUE R79 55 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O H6B1 H6B2 CONECT O 2 C6B C6C CONECT C6C 3 O C7C C5C CONECT C7C 3 C6C C7P H7C CONECT C7P 3 C7C S1C C3P CONECT S1C 2 C7P N2C CONECT N2C 2 S1C C3C CONECT C3C 3 N2C C3P C1D CONECT C3P 3 C7P C3C C4C CONECT C4C 3 C3P C5C H4C CONECT C5C 3 C6C C4C H5C CONECT C1D 3 C3C C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D BR27 CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT BR27 1 C4D CONECT C1E 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H7C 1 C7C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H1F1 1 C1E CONECT H1F2 1 C1E CONECT H1F3 1 C1E END HET R79 55 HETNAM R79 N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HE HETNAM 2 R79 XYL)-N-METHYLPROP-2-EN-1-AMINE FORMUL R79 C23 H27 Br1 N2 O1 S1 RESIDUE R7A 40 CONECT OXT 2 C HXT CONECT C 3 OXT CA O CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD C3 HE2 HE3 CONECT C3 3 CE C2 C4 CONECT C2 4 C3 C9 C8 N1 CONECT C9 4 C2 H91 H92 H93 CONECT C8 4 C2 H81 H82 H83 CONECT C4 3 C3 BR4 C5 CONECT BR4 1 C4 CONECT C5 4 C4 C6 C7 N1 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT N1 3 C2 C5 O1 CONECT O1 1 N1 CONECT O 1 C CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET R7A 40 HETSYN R7A S-(THIOMETHYL-3-[4-BROMO-2,2,5,5-TETRAMETHYL PYRROLINE- HETSYN 2 R7A 1-OXYL])CYSTEINE HETNAM R7A 3-S-[(4-BROMO-2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H- HETNAM 2 R7A PYRROL-3-YL)METHYL]SULFANYL-L-CYSTEINE FORMUL R7A C12 H20 Br1 N2 O3 S2 1+ RESIDUE R7U 121 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL71 HL72 CONECT CL3 4 CL4 CL2 HL61 HL62 CONECT CL2 4 CL3 CL1 HL51 HL52 CONECT CL1 4 CL2 CL0 HL41 HL42 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CA0 3 CAK CAM CL6 CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAN CONECT CAM 3 CA0 CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCB HCK1 CONECT CCJ 4 CCK CCI HCC HCJ1 CONECT CCI 3 CCJ CCH HCD CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCE CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCH HCE1 CONECT CCD 4 CCE CCC HCI HCD1 CONECT CCC 4 CCD CCB HCJ HCC1 CONECT CCB 4 CCC NCA HCK HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBB HBK1 CONECT CL0 4 CL1 CL5 HL31 HL32 CONECT CBJ 4 CBK CBI HBC HBJ1 CONECT CBI 4 CBJ CBH HBD HBI1 CONECT CL6 4 CA0 CL5 HL11 HL12 CONECT CL5 4 CL0 CL6 HL21 HL22 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HBE HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBH HBE1 CONECT CBD 4 CBE CBC HBI HBD1 CONECT CBC 4 CBD CBB HBJ HBC1 CONECT CBB 4 CBC NBA HBK HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL71 1 CL4 CONECT HL72 1 CL4 CONECT HL61 1 CL3 CONECT HL62 1 CL3 CONECT HL51 1 CL2 CONECT HL52 1 CL2 CONECT HL41 1 CL1 CONECT HL42 1 CL1 CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HCB 1 CCK CONECT HCK1 1 CCK CONECT HCC 1 CCJ CONECT HCJ1 1 CCJ CONECT HCD 1 CCI CONECT HCG 1 CCG CONECT HCE 1 CCH CONECT HCF 1 CCF CONECT HCH 1 CCE CONECT HCE1 1 CCE CONECT HCI 1 CCD CONECT HCD1 1 CCD CONECT HCJ 1 CCC CONECT HCC1 1 CCC CONECT HCK 1 CCB CONECT HCB1 1 CCB CONECT HBB 1 CBK CONECT HBK1 1 CBK CONECT HL31 1 CL0 CONECT HL32 1 CL0 CONECT HBC 1 CBJ CONECT HBJ1 1 CBJ CONECT HBD 1 CBI CONECT HBI1 1 CBI CONECT HL11 1 CL6 CONECT HL12 1 CL6 CONECT HL21 1 CL5 CONECT HL22 1 CL5 CONECT HBG 1 CBG CONECT HBE 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBH 1 CBE CONECT HBE1 1 CBE CONECT HBI 1 CBD CONECT HBD1 1 CBD CONECT HBJ 1 CBC CONECT HBC1 1 CBC CONECT HBK 1 CBB CONECT HBB1 1 CBB END HET R7U 121 HETSYN R7U BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R7U {[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R7U N~10~)HEPTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R7U RUTHENIUM WIRE, 7 CARBON LINKER FORMUL R7U C47 H65 N7 O1 Ru1 RESIDUE R86 72 CONECT C48 4 O47 H481 H482 H483 CONECT O47 2 C48 C44 CONECT C44 3 O47 C45 C43 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C41 H46 CONECT C43 3 C44 C42 H43 CONECT C42 3 C43 C41 H42 CONECT C41 3 C46 C42 C38 CONECT C38 4 C41 C37 H381 H382 CONECT C37 4 C38 N35 H371 H372 CONECT N35 3 C37 C33 HN35 CONECT C33 3 N35 O34 C32 CONECT O34 1 C33 CONECT C32 4 C33 C25 H321 H322 CONECT C25 4 C32 C26 N24 H25 CONECT C26 4 C25 N21 H261 H262 CONECT N24 3 C25 C27 C23 CONECT C27 3 N24 O28 C29 CONECT O28 1 C27 CONECT C29 4 C27 C31 C30 H29 CONECT C31 4 C29 H311 H312 H313 CONECT C30 4 C29 H301 H302 H303 CONECT C23 4 N24 C22 H231 H232 CONECT C22 4 C23 N21 H221 H222 CONECT N21 3 C26 C22 C13 CONECT C13 3 N21 N12 C14 CONECT N12 2 C13 C11 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 N16 CONECT C17 4 C15 H171 H172 H173 CONECT N16 2 C15 C11 CONECT C11 3 N12 N16 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HN35 1 N35 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET R86 72 HETNAM R86 2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL] HETNAM 2 R86 -1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHY HETNAM 3 R86 L]ACETAMIDE FORMUL R86 C27 H35 N7 O3 RESIDUE R88 47 CONECT C1A 3 C1 C6A C2A CONECT C1 3 C1A O2 C1B CONECT O2 1 C1 CONECT C1B 3 C1 C6B C2B CONECT C6B 3 C1B C5B H6 CONECT C5B 3 C6B C4B H5 CONECT C4B 3 C5B C3B O1C CONECT C2C 4 C3C O1C H151 H152 CONECT C3C 3 C2C C4C H16 CONECT C4C 3 C3C C5C H17 CONECT C5C 4 C4C N1D H201 H202 CONECT N1D 3 C5C C1F C1E CONECT C1F 4 N1D H271 H272 H273 CONECT C1E 4 N1D C2E C3E H25 CONECT C2E 4 C1E C3E H261 H262 CONECT C3B 3 C4B C2B H3 CONECT C2B 3 C1B C3B H2 CONECT C6A 3 C1A C5A H13 CONECT C5A 3 C6A C4A H12 CONECT C4A 3 C5A BR23 C3A CONECT O1C 2 C4B C2C CONECT C3E 4 C1E C2E H3E1 H3E2 CONECT BR23 1 C4A CONECT C3A 3 C4A C2A H10 CONECT C2A 3 C1A C3A H9 CONECT H6 1 C6B CONECT H5 1 C5B CONECT H151 1 C2C CONECT H152 1 C2C CONECT H16 1 C3C CONECT H17 1 C4C CONECT H201 1 C5C CONECT H202 1 C5C CONECT H271 1 C1F CONECT H272 1 C1F CONECT H273 1 C1F CONECT H25 1 C1E CONECT H261 1 C2E CONECT H262 1 C2E CONECT H3 1 C3B CONECT H2 1 C2B CONECT H13 1 C6A CONECT H12 1 C5A CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H10 1 C3A CONECT H9 1 C2A END HET R88 47 HETNAM R88 (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BU HETNAM 2 R88 T-2-ENYL}OXY)PHENYL]METHANONE FORMUL R88 C21 H22 Br1 N1 O2 RESIDUE R94 75 CONECT O62 1 C61 CONECT C61 3 O62 C71 C54 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 C73 O92 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 N91 C76 CONECT N91 3 C75 C92 C96 CONECT C92 4 N91 C93 H921 H922 CONECT C93 4 C92 C94 H931 H932 CONECT C94 4 C93 C95 H941 H942 CONECT C95 4 C94 C96 H951 H952 CONECT C96 4 N91 C95 H961 H962 CONECT C76 3 C71 C75 H76 CONECT O92 2 C72 H92 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 O43 N41 CONECT O43 1 C42 CONECT N41 3 C42 C37 H41 CONECT C37 4 N41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H961 1 C96 CONECT H962 1 C96 CONECT H76 1 C76 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H41 1 N41 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET R94 75 HETNAM R94 N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMI HETNAM 2 R94 NO}AZEPAN-3-YL)ISONICOTINAMIDE FORMUL R94 C31 H35 N5 O4 RESIDUE R96 81 CONECT O22 1 C21 CONECT C21 3 O22 C14 N23 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N23 3 C21 C31 H23 CONECT C31 4 N23 C32 C37 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 O43 C51 CONECT O43 1 C42 CONECT C51 3 C42 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C56 3 C51 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C53 C55 C61 CONECT C61 3 C54 O62 C71 CONECT O62 1 C61 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 O92 C73 CONECT O92 2 C72 H92 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C76 3 C71 C75 H76 CONECT C75 3 C74 C76 N91 CONECT N91 3 C75 C92 C96 CONECT C92 4 N91 C93 H921 H922 CONECT C93 4 C92 C94 H931 H932 CONECT C94 4 C93 C95 H941 H942 CONECT C95 4 C94 C97 C98 C96 CONECT C97 4 C95 H971 H972 H973 CONECT C98 4 C95 H981 H982 H983 CONECT C96 4 N91 C95 H961 H962 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H23 1 N23 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H92 1 O92 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H961 1 C96 CONECT H962 1 C96 END HET R96 81 HETNAM R96 N-[4-({4-[5-(3,3-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZO HETNAM 2 R96 YL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE FORMUL R96 C33 H39 N5 O4 RESIDUE R99 54 CONECT C1 3 O7 O6 C2 CONECT O7 1 C1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O8 C4 H31 CONECT O8 2 C3 HO8 CONECT C4 3 C3 O9 N5 CONECT O9 1 C4 CONECT N5 3 C4 C10 HN5 CONECT C10 4 N5 C12 C11 H101 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C11 3 C10 N20 O26 CONECT N20 3 C11 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C25 C24 H231 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT O26 1 C11 CONECT HO6 1 O6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT HO8 1 O8 CONECT HN5 1 N5 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET R99 54 HETSYN R99 WRR-99 HETNAM R99 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL-AM HETNAM 2 R99 INO-2-METHYLBUTANE FORMUL R99 C19 H28 N2 O5 RESIDUE R9A 127 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL91 HL92 CONECT CL3 4 CL4 CL2 HL81 HL82 CONECT CL2 4 CL3 CL1 HL71 HL72 CONECT CL1 4 CL2 CL0 HL61 HL62 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CA0 3 CAK CAM CL8 CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAN CONECT CAM 3 CA0 CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCK HCK1 CONECT CCJ 4 CCK CCI HCJ HCJ1 CONECT CCI 3 CCJ CCH HCI CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCH CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCE HCE1 CONECT CCD 4 CCE CCC HCD HCD1 CONECT CCC 4 CCD CCB HCC HCC1 CONECT CCB 4 CCC NCA HCB HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBK HBK1 CONECT CL0 4 CL1 CL5 HL51 HL52 CONECT CBJ 4 CBK CBI HBJ HBJ1 CONECT CBI 4 CBJ CBH HBI HBI1 CONECT CL6 4 CL7 CL5 HL31 HL32 CONECT CL7 4 CL6 CL8 HL21 HL22 CONECT CL5 4 CL0 CL6 HL41 HL42 CONECT CBG 4 NBL CBH CBF HBG CONECT CL8 4 CA0 CL7 HL11 HL12 CONECT CBH 4 CBI CBG HBH HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBE HBE1 CONECT CBD 4 CBE CBC HBD HBD1 CONECT CBC 4 CBD CBB HBC HBC1 CONECT CBB 4 CBC NBA HBB HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL91 1 CL4 CONECT HL92 1 CL4 CONECT HL81 1 CL3 CONECT HL82 1 CL3 CONECT HL71 1 CL2 CONECT HL72 1 CL2 CONECT HL61 1 CL1 CONECT HL62 1 CL1 CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCK1 1 CCK CONECT HCJ 1 CCJ CONECT HCJ1 1 CCJ CONECT HCI 1 CCI CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCE1 1 CCE CONECT HCD 1 CCD CONECT HCD1 1 CCD CONECT HCC 1 CCC CONECT HCC1 1 CCC CONECT HCB 1 CCB CONECT HCB1 1 CCB CONECT HBK 1 CBK CONECT HBK1 1 CBK CONECT HL51 1 CL0 CONECT HL52 1 CL0 CONECT HBJ 1 CBJ CONECT HBJ1 1 CBJ CONECT HBI 1 CBI CONECT HBI1 1 CBI CONECT HL31 1 CL6 CONECT HL32 1 CL6 CONECT HL21 1 CL7 CONECT HL22 1 CL7 CONECT HL41 1 CL5 CONECT HL42 1 CL5 CONECT HBG 1 CBG CONECT HL11 1 CL8 CONECT HL12 1 CL8 CONECT HBH 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBE1 1 CBE CONECT HBD 1 CBD CONECT HBD1 1 CBD CONECT HBC 1 CBC CONECT HBC1 1 CBC CONECT HBB 1 CBB CONECT HBB1 1 CBB END HET R9A 127 HETSYN R9A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R9A {[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R9A N~10~)NONYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R9A RUTHENIUM WIRE, 9 CARBON LINKER FORMUL R9A C49 H69 N7 O1 Ru1 RESIDUE RA2 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N11 CONECT C3 3 C2 C4 N12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C10 3 C5 O49 O50 CONECT N11 3 C2 C29 C32 CONECT N12 3 C3 C13 H12 CONECT C13 4 N12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C21 4 C13 C23 H211 H212 CONECT C23 4 C21 H231 H232 H233 CONECT C29 4 N11 C30 C38 C42 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 N11 C31 O37 CONECT O37 1 C32 CONECT C38 4 C29 O39 H381 H282 CONECT O39 2 C38 H39 CONECT C42 4 C29 O43 H421 H422 CONECT O43 2 C42 H43 CONECT O49 2 C10 H49 CONECT O50 1 C10 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H381 1 C38 CONECT H282 1 C38 CONECT H39 1 O39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 O43 CONECT H49 1 O49 END HET RA2 51 HETNAM RA2 1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYME HETNAM 2 RA2 THYL)PYRROLIDIN-2-ONE FORMUL RA2 C18 H26 N2 O5 RESIDUE RA4 70 CONECT C27 3 C26 C28 C35 CONECT C26 3 C27 O25 N24 CONECT O25 1 C26 CONECT N24 3 C26 C23 H24 CONECT C23 4 N24 C22 C18 H23 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 C19 H21 CONECT C20 4 C21 H201 H202 H203 CONECT C19 4 C21 H191 H192 H193 CONECT C18 3 C23 O17 N16 CONECT O17 1 C18 CONECT N16 3 C18 C15 C12 CONECT C15 4 N16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 N16 C13 C11 H12 CONECT C11 3 C12 O10 N9 CONECT O10 1 C11 CONECT N9 3 C11 C8 HN9 CONECT C8 4 N9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 N4 H51 H52 CONECT N4 3 C5 C2 HN4 CONECT C2 3 N4 N1 N3 CONECT N1 2 C2 HN1 CONECT N3 3 C2 HN31 HN32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 C34 CONECT N31 3 C30 O32 O33 CONECT O32 1 N31 CONECT O33 1 N31 CONECT C34 3 C30 C35 H34 CONECT C35 3 C27 C34 H35 CONECT H24 1 N24 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H12 1 C12 CONECT HN9 1 N9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN4 1 N4 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H34 1 C34 CONECT H35 1 C35 END HET RA4 70 HETSYN RA4 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAM HETSYN 2 RA4 INO)BUTANE HETNAM RA4 N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]A HETNAM 2 RA4 MINO}BUTYL)-L-PROLINAMIDE FORMUL RA4 C23 H35 N7 O5 RESIDUE RA8 72 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 HN31 HN32 CONECT N4 3 C2 C6 HN4 CONECT C6 4 N4 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C5 H10 CONECT C5 3 N10 O12 C11 CONECT O12 1 C5 CONECT C11 4 C5 N16 C13 H11 CONECT N16 3 C11 C18 C17 CONECT C18 3 N16 O24 C19 CONECT O24 1 C18 CONECT C19 4 C18 N25 C20 H19 CONECT N25 3 C19 S26 H25 CONECT S26 4 N25 O15 O29 C27 CONECT O15 1 S26 CONECT O29 1 S26 CONECT C27 4 S26 C30 H271 H272 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 4 C21 H221 H222 H223 CONECT C17 4 N16 C14 H171 H172 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C17 C13 H141 H142 CONECT C30 3 C27 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H25 1 N25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET RA8 72 HETSYN RA8 1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLY HETSYN 2 RA8 LAMINO)BUTANE HETNAM RA8 N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]A HETNAM 2 RA8 MINO}BUTYL)-L-PROLINAMIDE FORMUL RA8 C23 H38 N6 O4 S1 RESIDUE RAA 23 CONECT C1 4 C2 O5 O1 HC1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT O1 2 C1 HO1 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HO1 1 O1 END HET RAA 23 HETNAM RAA ALPHA-RHAMNOSE FORMUL RAA C6 H12 O5 RESIDUE RAB 32 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET RAB 32 HETSYN RAB 9-BETA-D-ARABINOFURANOSYL-ADENINE HETNAM RAB 2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN HETNAM 2 RAB -3,4-DIOL FORMUL RAB C10 H13 N5 O4 RESIDUE RAC 43 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C3 N1 O1 CONECT N1 3 C7 C8 C9 CONECT C8 4 N1 HC81 HC82 HC83 CONECT C9 4 N1 HC91 HC92 HC93 CONECT O1 1 C7 CONECT N2 3 C4 C10 HN2 CONECT C10 3 N2 O2 O3 CONECT O2 1 C10 CONECT O3 2 C10 C11 CONECT C11 4 O3 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13C CONECT C14 3 C13 C15 H14C CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16C CONECT C17 3 C12 C16 H17C CONECT C18 3 C15 O4 O5 CONECT O4 2 C18 HO4 CONECT O5 1 C18 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13C 1 C13 CONECT H14C 1 C14 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT HO4 1 O4 END HET RAC 43 HETNAM RAC 4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMOYLOXYMETHYL)-BENZOI HETNAM 2 RAC C ACID FORMUL RAC C18 H18 N2 O5 RESIDUE RAD 147 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 C33 CONECT O2 1 C1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C7 CONECT C8 3 C9 O4 C7 CONECT O3 1 C7 CONECT C9 4 C8 C10 O5 O6 CONECT O4 1 C8 CONECT C10 4 C9 C11 C42 H10 CONECT O5 2 C9 C13 CONECT O6 2 C9 HO6 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 O5 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 O7 H15 CONECT C16 3 C15 C17 C43 CONECT O7 2 C15 C49 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 4 C21 C23 C44 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 C45 H24 CONECT C25 3 C24 C26 O8 CONECT C26 4 C25 C27 O9 H26 CONECT O8 1 C25 CONECT C27 4 C26 C28 O10 H27 CONECT O9 2 C26 C50 CONECT C28 3 C27 C29 C46 CONECT O10 2 C27 HOA CONECT C29 3 C28 C30 H29 CONECT C30 4 C29 C31 C47 H30 CONECT C31 3 C30 C32 O11 CONECT C32 4 C31 C33 H321 H322 CONECT O11 1 C31 CONECT C33 4 O1 C32 C34 H33 CONECT C34 4 C33 C35 C48 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 C41 H36 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 O12 H38 CONECT C39 4 C38 C40 O13 H39 CONECT O12 2 C38 C51 CONECT C40 4 C39 C41 H401 H402 CONECT O13 2 C39 HOD CONECT C41 4 C36 C40 H411 H412 CONECT C42 4 C10 H421 H422 H423 CONECT C43 4 C16 H431 H432 H433 CONECT C44 4 C22 H441 H442 H443 CONECT C45 4 C24 H451 H452 H453 CONECT C46 4 C28 H461 H462 H463 CONECT C47 4 C30 H471 H472 H473 CONECT C48 4 C34 H481 H482 H483 CONECT C49 4 O7 C52 H491 H492 CONECT C50 4 O9 H501 H502 H503 CONECT C51 4 O12 H511 H512 H513 CONECT C52 4 C49 H521 H522 H523 CONECT C7 3 N7 C8 O3 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 C10 CONECT HO6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HOA 1 O10 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT HOD 1 O13 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET RAD 147 HETNAM RAD C49-METHYL RAPAMYCIN FORMUL RAD C52 H81 N1 O13 RESIDUE RAE 22 CONECT C1 4 C2 O5 O1 HC1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT O1 2 C1 HO1 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HO1 1 O1 END HET RAE 22 HETNAM RAE 2-DEOXY-ALPHA-RHAMNOSE FORMUL RAE C6 H12 O4 RESIDUE RAG 89 CONECT C26 4 N25 H261 H262 H263 CONECT N25 3 C26 C24 H25 CONECT C24 3 N25 O28 N23 CONECT O28 1 C24 CONECT N23 3 C24 C22 H23 CONECT C22 3 N23 N27 N21 CONECT N27 2 C22 H27 CONECT N21 3 C22 C20 H21 CONECT C20 4 N21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C30 N16 H17 CONECT C30 3 C17 O29 N32 CONECT O29 1 C30 CONECT N32 3 C30 C31 C40 CONECT C31 4 N32 H311 H312 H313 CONECT N16 3 C17 C15 H16 CONECT C15 3 N16 O14 C13 CONECT O14 1 C15 CONECT C13 4 C15 C12 N11 H13 CONECT C12 4 C13 H121 H122 H123 CONECT N11 3 C13 C58 H11 CONECT C58 3 N11 O57 C56 CONECT O57 1 C58 CONECT C56 4 C58 C54 H561 H562 CONECT C54 4 C56 C53 N51 H54 CONECT C53 3 C54 O52 O55 CONECT O52 1 C53 CONECT O55 2 C53 H55 CONECT N51 3 C54 C50 H51 CONECT C50 3 N51 O49 C48 CONECT O49 1 C50 CONECT C48 4 C50 C45 H481 H482 CONECT C45 4 C48 C46 N43 H45 CONECT C46 3 C45 O44 O47 CONECT O44 1 C46 CONECT O47 2 C46 H47 CONECT N43 3 C45 C42 H43 CONECT C42 3 N43 O41 C40 CONECT O41 1 C42 CONECT C40 4 N32 C42 C39 H40 CONECT C39 4 C40 C38 H391 H392 CONECT C38 3 C39 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H25 1 N25 CONECT H23 1 N23 CONECT H27 1 N27 CONECT H21 1 N21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H17 1 C17 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H16 1 N16 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H11 1 N11 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H54 1 C54 CONECT H55 1 O55 CONECT H51 1 N51 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H45 1 C45 CONECT H47 1 O47 CONECT H43 1 N43 CONECT H40 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET RAG 89 HETNAM RAG ARGIFIN FORMUL RAG C29 H41 N9 O10 RESIDUE RAI 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N15 CONECT C3 3 C2 C4 N12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C10 3 C5 O11 O32 CONECT O11 2 C10 H11 CONECT N12 3 C3 C13 H12 CONECT C13 3 N12 N14 N33 CONECT N14 3 C13 H141 H142 CONECT N15 3 C2 C16 C19 CONECT C16 4 N15 C17 C24 C28 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 N15 C18 O34 CONECT C24 4 C16 O25 H241 H242 CONECT O25 2 C24 H25 CONECT C28 4 C16 O29 H281 H282 CONECT O29 2 C28 H29 CONECT O32 1 C10 CONECT N33 2 C13 H33 CONECT O34 1 C19 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 O11 CONECT H12 1 N12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 O29 CONECT H33 1 N33 END HET RAI 41 HETNAM RAI 1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)P HETNAM 2 RAI YRROLIDIN-2-ONE FORMUL RAI C14 H18 N4 O5 RESIDUE RAJ 68 CONECT C28 4 N6 H281 H282 H283 CONECT N6 3 C28 C29 C27 CONECT C29 4 N6 H291 H292 H293 CONECT C27 4 N6 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C20 H251 H252 CONECT C20 3 C25 C19 C21 CONECT C19 3 C20 C18 H19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 C23 CONECT C24 4 C22 F2 F3 F1 CONECT F2 1 C24 CONECT F3 1 C24 CONECT F1 1 C24 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 N5 CONECT N5 3 C18 C17 HN5 CONECT C17 3 N5 O1 C12 CONECT O1 1 C17 CONECT C12 3 C17 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C10 CONECT C16 4 C15 H161 H162 H163 CONECT C10 3 C11 C15 N4 CONECT N4 3 C10 C9 HN4 CONECT C9 3 N4 N3 C5 CONECT N3 2 C9 C8 CONECT C8 3 N3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C9 C6 C3 CONECT C3 3 C5 C2 N1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N2 H1 CONECT N2 2 C1 C4 CONECT C4 3 N2 N1 H4 CONECT N1 2 C3 C4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN5 1 N5 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H4 1 C4 END HET RAJ 68 HETNAM RAJ N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENY HETNAM 2 RAJ L}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZ HETNAM 3 RAJ AMIDE FORMUL RAJ C29 H29 F3 N6 O1 RESIDUE RAL 61 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S6 C14 CONECT S6 2 C5 C7 CONECT C7 3 S6 C8 C15 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O11 C12 CONECT O11 2 C11 HO1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C1 C5 C15 CONECT C15 3 C7 C14 C16 CONECT C16 3 C15 O16 C17 CONECT O16 1 C16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O23 2 C20 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO1 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET RAL 61 HETNAM RAL RALOXIFENE FORMUL RAL C28 H27 N1 O4 S1 RESIDUE RAM 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET RAM 23 HETNAM RAM RHAMNOSE FORMUL RAM C6 H12 O5 RESIDUE RAN 37 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 4 N2 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 H81 H82 H83 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET RAN 37 HETNAM RAN PHOSPHORIC ACID MONO-[3,4,6-TRIHYDROXY-5-(1-HYDROXY-ETH HETNAM 2 RAN YLAMINO)-TETRAHYDRO-PYRAN-2-YLMETHYL] ESTER FORMUL RAN C8 H18 N1 O9 P1 RESIDUE RAO 26 CONECT C1 4 O1 C2 O5 HC1 CONECT O1 2 C1 C7 CONECT C7 4 O1 HC71 HC72 HC73 CONECT O2 2 C2 HO2 CONECT C2 4 C1 O2 C3 HC2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT HC1 1 C1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 END HET RAO 26 HETNAM RAO 1-O-METHYL-ALPHA-RHAMNOSE FORMUL RAO C7 H14 O5 RESIDUE RAP 144 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 C34 CONECT O2 1 C1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C8 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 O5 O6 C11 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT C11 4 C10 C12 C43 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 O5 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 O7 C17 H16 CONECT O7 2 C16 C50 CONECT C17 3 C16 C18 C44 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 C24 C45 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C46 H25 CONECT C26 3 C25 O8 C27 CONECT O8 1 C26 CONECT C27 4 C26 O9 C28 H27 CONECT O9 2 C27 C51 CONECT C28 4 C27 O10 C29 H28 CONECT O10 2 C28 HO1 CONECT C29 3 C28 C30 C47 CONECT C30 3 C29 C31 H30 CONECT C31 4 C30 C32 C48 H31 CONECT C32 3 C31 O11 C33 CONECT O11 1 C32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 O1 C33 C35 H34 CONECT C35 4 C34 C36 C49 H35 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 C42 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 O12 C40 H39 CONECT O12 2 C39 C52 CONECT C40 4 C39 O13 C41 H40 CONECT O13 2 C40 HO3 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C37 C41 H421 H422 CONECT C43 4 C11 H431 H432 H433 CONECT C44 4 C17 H441 H442 H443 CONECT C45 4 C23 H451 H452 H453 CONECT C46 4 C25 H461 H462 H463 CONECT C47 4 C29 H471 H472 H473 CONECT C48 4 C31 H481 H482 H483 CONECT C49 4 C35 H491 H492 H493 CONECT C50 4 O7 H501 H502 H503 CONECT C51 4 O9 H511 H512 H513 CONECT C52 4 O12 H521 H522 H523 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO1 1 O10 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT HO3 1 O13 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET RAP 144 HETNAM RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG FORMUL RAP C51 H79 N1 O13 RESIDUE RAS 26 CONECT N10 3 C11 C9 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 2 C11 C13 CONECT C13 2 C12 H13 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET RAS 26 HETSYN RAS RASAGILINE HETNAM RAS N-PROPARGYL-1(R)-AMINONDAN FORMUL RAS C12 H13 N1 RESIDUE RAZ 41 CONECT C01 4 C02 C03 N08 H01 CONECT C02 4 C01 C05 H021 H022 CONECT C03 4 C01 C07 H031 H032 CONECT C05 3 C02 C31 H05 CONECT C07 4 C03 C31 H071 H072 CONECT N08 4 C01 C11 C19 H08 CONECT C09 3 C10 C14 H09 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 N08 C10 H111 H112 CONECT C14 3 C09 C17 C18 CONECT C17 4 C14 H171 H172 H173 CONECT C18 4 C14 H181 H182 H183 CONECT C19 4 N08 H191 H192 H193 CONECT C31 3 C05 C07 C32 CONECT C32 4 C31 H321 H322 H323 CONECT H01 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H05 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H08 1 N08 CONECT H09 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET RAZ 41 HETSYN RAZ (4R)-7-AZABISABOLENE; R-AZABISABOLENE HETNAM RAZ (1R)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENA HETNAM 2 RAZ MINIUM FORMUL RAZ C14 H26 N1 1+ RESIDUE RB 1 END HET RB 1 HETNAM RB RUBIDIUM ION FORMUL RB Rb1 1+ RESIDUE RB1 41 CONECT C20 4 C19 H201 H202 H203 CONECT C19 4 C20 C21 C22 N7 CONECT C21 4 C19 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT N7 3 C19 N8 C3 CONECT N8 2 N7 C9 CONECT C3 3 N7 N2 C4 CONECT N2 2 C3 C1 CONECT C1 3 N2 N6 H1 CONECT N6 2 C1 C5 CONECT C5 3 N6 N10 C4 CONECT N10 3 C5 H101 H102 CONECT C4 3 C3 C5 C9 CONECT C9 3 N8 C4 C11 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 O18 CONECT O18 2 C14 H18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H1 1 C1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H18 1 O18 END HET RB1 41 HETNAM RB1 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3- HETNAM 2 RB1 YL)METHYL]PHENOL FORMUL RB1 C16 H19 N5 O1 RESIDUE RB2 37 CONECT O17 2 C15 H17 CONECT C15 4 O17 O16 C13 H15 CONECT O16 2 C15 H16 CONECT C13 4 C15 O14 N12 H13 CONECT O14 2 C13 H14 CONECT N12 3 C13 C6 H12 CONECT C6 4 N12 C5 C1 H6 CONECT C5 4 C6 C8 C4 H5 CONECT C8 4 C5 O10 O9 H8 CONECT O10 2 C8 H10 CONECT O9 2 C8 C11 CONECT C11 4 O9 H111 H112 H113 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 CL C2 H3 CONECT CL 1 C3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C2 H11 H12A CONECT H17 1 O17 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H12 1 N12 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 END HET RB2 37 HETNAM RB2 2-({4-CHLORO-2-[HYDROXY(METHOXY)METHYL]CYCLOHEXYL}AMINO HETNAM 2 RB2 )ETHANE-1,1,2-TRIOL FORMUL RB2 C10 H20 Cl1 N1 O5 RESIDUE RB3 42 CONECT O1M 2 C1A C1 CONECT C1A 3 O1M O1A C2A CONECT O1A 1 C1A CONECT C2A 4 C1A C3A H2A1 H2A2 CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A H4A1 H4A2 H4A3 CONECT O3A 2 C3A C1B CONECT C1B 3 O3A O1B C2B CONECT O1B 1 C1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B H4B1 H4B2 H4B3 CONECT O3B 2 C3B C1C CONECT C1C 3 O3B O1C C2C CONECT O1C 1 C1C CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C O3C H1 CONECT C4C 4 C3C H4C1 H4C2 H4C3 CONECT O3C 2 C3C H3C CONECT C1 4 O1M H11 H12 H13 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H3A 1 C3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H1 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C3 1 C4C CONECT H3C 1 O3C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET RB3 42 HETSYN RB3 METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUT HETSYN 2 RB3 ANOYL]OXY}BUTANOATE HETNAM RB3 (1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-MET HETNAM 2 RB3 HYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE FORMUL RB3 C13 H22 O7 RESIDUE RBC 70 CONECT N0 3 C11 C1D HN0 CONECT C11 4 N0 C1 H111 H112 CONECT C1 4 C11 O0 C2 H1 CONECT O0 2 C1 C12 CONECT C12 4 O0 C13 H121 H122 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C23 H17 CONECT C23 3 C17 C25 H23 CONECT C25 3 C23 C24 H25 CONECT C24 3 C25 C18 H24 CONECT C18 3 C16 C24 C19 CONECT C19 3 C13 C18 H19 CONECT C2 4 C1 C3 C1C H2 CONECT C3 3 C2 C1B C4 CONECT C1B 3 C3 C1A H1B CONECT C1A 3 C1B C6 H1A CONECT C6 3 C1A C5 C7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 OI CA CONECT OI 1 C9 CONECT CA 3 C9 CB CD CONECT CB 3 CA CC HB CONECT CC 3 CB CH HC CONECT CH 3 CC CE HH CONECT CE 3 CH CD HE CONECT CD 3 CA CE CL CONECT CL 1 CD CONECT C1C 4 C2 C21 C1D H1C CONECT C21 4 C1C O31 H211 H212 CONECT O31 2 C21 C41 CONECT C41 4 O31 H411 H412 H413 CONECT C1D 4 N0 C1C H1D1 H1D2 CONECT HN0 1 N0 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H1B 1 C1B CONECT H1A 1 C1A CONECT H5 1 C5 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HB 1 CB CONECT HC 1 CC CONECT HH 1 CH CONECT HE 1 CE CONECT H1C 1 C1C CONECT H211 1 C21 CONECT H212 1 C21 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H1D1 1 C1D CONECT H1D2 1 C1D END HET RBC 70 HETNAM RBC 4-[(4R,5R)-3-(METHOXYMETHYL)-5-(2-NAPHTHYLMETHOXY)PIPER HETNAM 2 RBC IDIN-4-YL]BENZYL 2-CHLOROBENZOATE FORMUL RBC C32 H32 Cl1 N1 O4 RESIDUE RBE 37 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 C15 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT C8 3 C9 O1 O2 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C2 O3 O4 CONECT N1 4 C1 C5 HN11 HN12 CONECT O1 2 C3 C8 CONECT O2 1 C8 CONECT O3 1 C15 CONECT O4 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET RBE 37 HETSYN RBE NOR-BENZOYLECGONINE HETNAM RBE 3-(BENZOYLOXY)-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC HETNAM 2 RBE ACID FORMUL RBE C15 H17 N1 O4 RESIDUE RBF 47 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 HC6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HC71 HC72 HC73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HC81 HC82 HC83 CONECT C9 3 C8 C9A HC9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' HC11 HC12 CONECT C2' 4 C1' O2' C3' HC2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' HC3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' HC4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' HC51 HC52 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT HC6 1 C6 CONECT HC71 1 C7M CONECT HC72 1 C7M CONECT HC73 1 C7M CONECT HC81 1 C8M CONECT HC82 1 C8M CONECT HC83 1 C8M CONECT HC9 1 C9 CONECT HC11 1 C1' CONECT HC12 1 C1' CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HC4' 1 C4' CONECT HO4' 1 O4' CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT HO5' 1 O5' END HET RBF 47 HETSYN RBF RIBOFLAVIN; VITAMIN B2 HETNAM RBF RIBOFLAVINE FORMUL RBF C17 H20 N4 O6 RESIDUE RBP 47 CONECT N13 3 C12 C14 H13 CONECT C12 4 N13 C11 H121 H122 CONECT C11 4 C12 C3 H111 H112 CONECT C3 4 C11 C4 C2 H3 CONECT C4 3 C3 C10 C5 CONECT C10 3 C4 C9 H10 CONECT C9 3 C10 C7 H9 CONECT C7 3 C9 BR C6 CONECT BR 1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C2 4 C3 O1 C14 H2 CONECT O1 2 C2 C15 CONECT C15 4 O1 C16 H151 H152 CONECT C16 3 C15 C17 C25 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C23 H24 CONECT C23 3 C19 C24 C25 CONECT C25 3 C16 C23 H25 CONECT C14 4 N13 C2 H141 H142 CONECT H13 1 N13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H141 1 C14 CONECT H142 1 C14 END HET RBP 47 HETSYN RBP TRANS-(3R,4R)-2-NAPHTYL-METHOXY-4-(4-BROMOPHENYL)-PIPER HETSYN 2 RBP IDINE HETNAM RBP (3R,4R)-4-(4-BROMOPHENYL)-3-(2-NAPHTHYLMETHOXY)PIPERIDI HETNAM 2 RBP NE FORMUL RBP C22 H22 Br1 N1 O1 RESIDUE RBS 36 CONECT O61 1 C10 CONECT C10 3 O61 C11 N11 CONECT C11 3 C10 C51 H111 CONECT C51 3 C11 H511 H512 CONECT N11 3 C10 C9 HN11 CONECT C9 3 N11 C8 C13 CONECT C8 3 C9 C7 H8 CONECT C13 3 C9 C17 H13 CONECT C17 3 C13 C18 H17 CONECT C18 3 C17 C7 N2 CONECT C7 3 C8 C18 C6 CONECT C6 3 C7 N3 N1 CONECT N3 2 C6 C19 CONECT C19 3 N3 N2 H19 CONECT N2 2 C18 C19 CONECT N1 3 C6 C5 HN1 CONECT C5 3 N1 C4 C20 CONECT C4 3 C5 C3 H4 CONECT C20 3 C5 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C3 H22 CONECT C3 3 C4 C22 H3 CONECT H111 1 C11 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN11 1 N11 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H3 1 C3 END HET RBS 36 HETNAM RBS N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE FORMUL RBS C17 H14 N4 O1 RESIDUE RBT 123 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C10 N3 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 C31 H20 CONECT C21 4 C20 C22 O10 H21 CONECT C22 4 C21 C23 C32 H22 CONECT C23 4 C22 C24 O9 H23 CONECT C24 4 C23 C25 C33 H24 CONECT C25 4 C24 C26 O7 H25 CONECT C26 4 C25 C27 C34 H26 CONECT C27 4 C26 C28 O6 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 O5 H29 CONECT C30 4 C16 H301 H302 H303 CONECT C31 4 C20 H311 H312 H313 CONECT C32 4 C22 H321 H322 H323 CONECT C33 4 C24 H331 H332 H333 CONECT C34 4 C26 H341 H342 H343 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 O6 H371 H372 H373 CONECT C38 4 C39 C40 N2 N3 CONECT C39 4 C38 C41 H391 H392 CONECT C40 4 C38 C42 H401 H402 CONECT C41 4 C39 N4 H411 H412 CONECT C42 4 C40 N4 H421 H422 CONECT C43 4 C44 N4 H431 H432 CONECT C44 4 C43 C45 C46 H44 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 H461 H462 H463 CONECT N1 3 C2 C15 HN1 CONECT N2 3 C3 C38 HN2 CONECT N3 2 C4 C38 CONECT N4 3 C41 C42 C43 CONECT O1 1 C1 CONECT O2 2 C8 HO2 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 HO9 CONECT O10 2 C21 H10 CONECT O11 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H10 1 O10 END HET RBT 123 HETSYN RBT (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6-16,1 HETSYN 2 RBT 8,20- TETRAHYDROXY-1'-ISOBUTYL-14-METHOXY-7,9,15,17,19, HETSYN 3 RBT 21,25- HEPTAMETHYLSPIRO(9,4-(EPOXYPENTADECA(1,11,13)TRI HETSYN 4 RBT ENIMINO)-2H- FURO(2',3':7,8)NAPHTH(1,2-D)IMIDAZOLE-2,4' HETSYN 5 RBT -PIPERIDINE)- 5,10,26(3H,9H)-TRIONE,16-ACETATE; ANSAMYC HETSYN 6 RBT IN HETNAM RBT RIFABUTIN FORMUL RBT C46 H62 N4 O11 RESIDUE RBU 50 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N1 C6 CONECT RU 3 N1 N3 N5 CONECT N1 3 C1 C5 RU CONECT N2 2 C6 C10 CONECT N3 3 RU C11 C15 CONECT N4 2 C16 C20 CONECT N5 3 RU C21 C23 CONECT N6 3 C21 C22 HN6 CONECT C6 3 C5 N2 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N2 C9 H10 CONECT C11 3 N3 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 C16 CONECT C16 3 N4 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N4 C19 H20 CONECT C21 3 N5 N6 H21 CONECT C22 3 N6 C23 H22 CONECT C23 3 N5 C22 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET RBU 50 HETNAM RBU RUTHEMIUM BIS(2,2'-BIPYRIDINE)-2-IMIDAZOLE FORMUL RBU C23 H20 N6 Ru1 RESIDUE RBZ 43 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1' CONECT C2 3 N3 N1 H2 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C9 CONECT C7 3 C7A C6 H7 CONECT C8 4 C5 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N1 O4' C2' H1' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' END HET RBZ 43 HETNAM RBZ ALPHA-RIBAZOLE-5'-PHOSPHATE FORMUL RBZ C14 H19 N2 O7 P1 RESIDUE RC1 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 C8 CONECT O4 1 C7 CONECT O5 2 C7 HO5 CONECT P1 4 O1 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O8 2 P1 HO8 CONECT C8 4 O3 C9 C10 P2 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 O9 O10 CONECT O9 1 C10 CONECT O10 2 C10 H10 CONECT P2 4 C8 O11 O12 O13 CONECT O11 2 P2 H11 CONECT O12 1 P2 CONECT O13 2 P2 H13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 O10 CONECT H11 1 O11 CONECT H13 1 O13 END HET RC1 41 HETNAM RC1 [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-H HETNAM 2 RC1 YDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID FORMUL RC1 C10 H16 O13 P2 RESIDUE RC7 43 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CA1 4 C1 CB1 HA11 HA12 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 ND1 CD3 CONECT ND1 2 CG1 CE3 CONECT CD3 3 CG1 NE1 HD3 CONECT NE1 3 CD3 CE3 HNE1 CONECT CE3 3 ND1 NE1 HE3 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1 1 C1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD3 1 CD3 CONECT HNE1 1 NE1 CONECT HE3 1 CE3 END HET RC7 43 HETSYN RC7 CHROMOPHORE (HIS, TYR, GLY) HETNAM RC7 {(2R)-4-(4-HYDROXYBENZYL)-2-[2-(1H-IMIDAZOL-4-YL)ETHYL] HETNAM 2 RC7 -5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETALDEHYDE FORMUL RC7 C17 H18 N4 O4 RESIDUE RCA 37 CONECT O2 1 C2 CONECT C3 3 C4 C5 C2 CONECT C4 4 C3 H43 H42 H41 CONECT C5 3 C3 N1 C6 CONECT C1 3 N1 N2 O1 CONECT N1 3 C5 C1 H1 CONECT C2 3 O2 C3 N2 CONECT N2 3 C1 C2 H2 CONECT O1 1 C1 CONECT C11 4 N4 C12 C7 H11 CONECT O4 1 C10 CONECT O3 1 C9 CONECT N4 3 C11 C10 H4 CONECT C10 3 O4 N4 N3 CONECT C12 4 C11 O5 H122 H121 CONECT O5 2 C12 H5 CONECT C7 4 C11 C9 C6 C8 CONECT N3 3 C10 C9 H3 CONECT C9 3 O3 C7 N3 CONECT C6 4 C5 C7 H62 H61 CONECT C8 4 C7 H83 H82 H81 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H11 1 C11 CONECT H4 1 N4 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H5 1 O5 CONECT H3 1 N3 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 END HET RCA 37 HETSYN RCA HYDROXYMETHYL-HYDROTHYMYL-THYMINE; 5-[THYMIN-6-YL]METHY HETSYN 2 RCA L-6-HYDRO-6-HYDROXYMETHYL-THYMINE HETNAM RCA 6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMI HETNAM 2 RCA DIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL RCA C12 H16 N4 O5 RESIDUE RCL 55 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET RCL 55 HETNAM RCL RICINOLEIC ACID FORMUL RCL C18 H34 O3 RESIDUE RCO 14 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 H1 CONECT O3 2 C3 H3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H3 1 O3 END HET RCO 14 HETSYN RCO 1,3-BENZENEDIOL; 1,3-DIHYDROXYBENZENE HETNAM RCO RESORCINOL FORMUL RCO C6 H6 O2 RESIDUE RCP 71 CONECT C29 4 C30 N26 H291 H292 CONECT C30 4 C29 O28 H301 H302 CONECT O28 2 C30 C28 CONECT C28 4 O28 C27 H281 H282 CONECT C27 4 C28 N26 H271 H272 CONECT N26 3 C29 C27 C26 CONECT C26 3 N26 O26 C25 CONECT O26 1 C26 CONECT C25 4 C26 C24 C23 H25 CONECT C24 4 C25 N20 H241 H242 CONECT C23 4 C25 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N20 H211 H212 CONECT N20 3 C24 C21 C20 CONECT C20 4 N20 C19 C17 H20 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 N15 H181 H182 CONECT C17 4 C20 C16 H171 H172 CONECT C16 4 C17 N15 H161 H162 CONECT N15 3 C18 C16 C15 CONECT C15 3 N15 O15 C14 CONECT O15 1 C15 CONECT C14 3 C15 C1 C13 CONECT C1 3 C14 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 C9 CONECT C13 3 C14 C8 C12 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H25 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 END HET RCP 71 HETNAM RCP (3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)- HETNAM 2 RCP 1,4'-BIPIPERIDINE FORMUL RCP C30 H35 N3 O3 RESIDUE RCY 49 CONECT C1C 4 C1X H1C1 H1C2 H1C3 CONECT C1X 4 C1C C1V N1V C1U CONECT C1V 4 C1X H1V1 H1V2 H1V3 CONECT N1V 3 C1X O1J C1W CONECT O1J 2 N1V HO1J CONECT C1W 4 N1V C1Y C1Z C1M CONECT C1Y 4 C1W H1Y1 H1Y2 H1Y3 CONECT C1Z 4 C1W H1Z1 H1Z2 H1Z3 CONECT C1M 4 C1W C1U H1M1 H1M2 CONECT C1U 4 C1X C1M N1R H1U CONECT N1R 3 C1U C1Q C1P CONECT C1Q 3 N1R O1H C1S CONECT O1H 1 C1Q CONECT C1P 3 N1R O1G C1L CONECT O1G 1 C1P CONECT C1L 4 C1P C1S H1L1 H1L2 CONECT C1S 4 C1Q C1L SG H1S CONECT SG 2 C1S CB CONECT CB 4 SG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OXT 2 C HXT CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H1C3 1 C1C CONECT H1V1 1 C1V CONECT H1V2 1 C1V CONECT H1V3 1 C1V CONECT HO1J 1 O1J CONECT H1Y1 1 C1Y CONECT H1Y2 1 C1Y CONECT H1Y3 1 C1Y CONECT H1Z1 1 C1Z CONECT H1Z2 1 C1Z CONECT H1Z3 1 C1Z CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1U 1 C1U CONECT H1L1 1 C1L CONECT H1L2 1 C1L CONECT H1S 1 C1S CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N END HET RCY 49 HETSYN RCY 3-maleimido-proxyl-L-cysteine HETNAM RCY S-[(3S,3'R)-1'-hydroxy-2',2',5',5'-tetramethyl-2,5-diox HETNAM 2 RCY o-1,3'-bipyrrolidin-3-yl]-L-cysteine FORMUL RCY C15 H25 N3 O5 S1 RESIDUE RDA 46 CONECT C7 4 O4 H71 H72 H73 CONECT O4 2 C7 C6 CONECT C6 3 O4 O3 C5 CONECT O3 1 C6 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 O2 C3 CONECT O2 2 C4 HO2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O1 C1 CONECT O1 2 C2 HO1 CONECT C1 3 C2 CL C8 CONECT CL 1 C1 CONECT C8 3 C5 C1 C9 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O5 N1 CONECT O5 1 C11 CONECT N1 3 C11 C12 HN1 CONECT C12 3 N1 C18 C13 CONECT C18 3 C12 C17 H18 CONECT C17 3 C18 O8 C15 CONECT O8 2 C17 HO8 CONECT C15 3 C17 O7 C14 CONECT O7 2 C15 C16 CONECT C16 4 O7 H161 H162 H163 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 O6 CONECT O6 2 C13 HO6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN1 1 N1 CONECT H18 1 C18 CONECT HO8 1 O8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H14 1 C14 CONECT HO6 1 O6 END HET RDA 46 HETNAM RDA METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AM HETNAM 2 RDA INO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE FORMUL RDA C18 H18 Cl1 N1 O8 RESIDUE RDC 42 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 O5 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 O6 H14 CONECT C15 4 C14 C16 O6 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 H181 H182 H183 CONECT O1 2 C1 C17 CONECT O2 1 C1 CONECT O3 2 C3 HO3 CONECT O4 2 C5 HO4 CONECT CL1 1 C6 CONECT O5 1 C9 CONECT O6 2 C14 C15 CONECT H4 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET RDC 42 HETSYN RDC MONORDEN HETNAM RDC RADICICOL FORMUL RDC C18 H17 Cl1 O6 RESIDUE RDE 47 CONECT CAC 4 OAP HAC1 HAC2 HAC3 CONECT OAP 2 CAC CBA CONECT CBA 3 OAP CAW CAY CONECT CAW 3 CBA OAN CAJ CONECT OAN 2 CAW CAA CONECT CAA 4 OAN HAA1 HAA2 HAA3 CONECT CAJ 3 CAW CAS HAJ1 CONECT CAS 3 CAJ NAD CAZ CONECT NAD 3 CAS HAD HAC CONECT CAZ 3 CAS OAO CAY CONECT OAO 2 CAZ CAB CONECT CAB 4 OAO HAB1 HAB2 HAB3 CONECT CAY 3 CBA CAZ CAM CONECT CAM 4 CAY CAL HAM1 HAM2 CONECT CAL 4 CAM OAQ HAL1 HAL2 CONECT OAQ 2 CAL CAR CONECT CAR 3 OAQ OAE CAX CONECT OAE 1 CAR CONECT CAX 3 CAR CAK CAU CONECT CAK 3 CAX CAV HAK1 CONECT CAV 3 CAK CLAH CAT CONECT CLAH 1 CAV CONECT CAT 3 CAV OAF CAI CONECT OAF 2 CAT HAA CONECT CAI 3 CAT CAU HAI1 CONECT CAU 3 CAX CAI OAG CONECT OAG 2 CAU HAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAD 1 NAD CONECT HAC 1 NAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAA 1 OAF CONECT HAI1 1 CAI CONECT HAB 1 OAG END HET RDE 47 HETNAM RDE 2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DI HETNAM 2 RDE HYDROXYBENZOATE FORMUL RDE C18 H20 Cl1 N1 O7 RESIDUE RDF 71 CONECT N 3 CA P HN CONECT CA 4 N C CB HA CONECT C 3 CA O N0 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N0 3 C CA0 HN0 CONECT CA0 4 N0 C0 CB0 HA0 CONECT C0 3 CA0 O0 OXT CONECT O0 1 C0 CONECT CB0 4 CA0 CG0 HB01 HB02 CONECT CG0 3 CB0 CD3 CD4 CONECT CD3 3 CG0 NE1 HD3 CONECT CD4 3 CG0 CE2 CE3 CONECT NE1 3 CD3 CE2 HE1 CONECT CE2 3 CD4 NE1 CZ2 CONECT CE3 3 CD4 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C0 HXT CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT P 4 N O1 O1P O2P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN0 1 N0 CONECT HA0 1 CA0 CONECT HB01 1 CB0 CONECT HB02 1 CB0 CONECT HD3 1 CD3 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H2P 1 O2P END HET RDF 71 HETSYN RDF PHOSPHORAMIDON HETNAM RDF N-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L-LEUCY HETNAM 2 RDF L-L-TRYPTOPHAN FORMUL RDF C23 H34 N3 O10 P1 RESIDUE RDI 48 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 C7 H2 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 O4 CONECT C6 4 C5 C7 CL1 H6 CONECT C7 4 C2 C6 C8 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 O6 H14 CONECT C15 4 C14 C16 O6 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 H181 H182 H183 CONECT O1 2 C1 C17 CONECT O2 1 C1 CONECT O3 1 C3 CONECT O4 1 C5 CONECT CL1 1 C6 CONECT O5 1 C9 CONECT O6 2 C14 C15 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET RDI 48 HETNAM RDI RADICICOL FORMUL RDI C18 H23 Cl1 O6 RESIDUE RDL 37 CONECT O15 2 C15 H15O CONECT C15 4 O15 C14 H151 H152 CONECT C14 4 C15 O14 C13 H141 CONECT O14 2 C14 H14O CONECT C13 4 C14 O13 C12 H131 CONECT O13 2 C13 H13O CONECT C12 4 C13 O12 C11 H121 CONECT O12 2 C12 H12O CONECT C11 4 C12 N9 H111 H112 CONECT N9 3 C11 C8 C10 CONECT C8 3 N9 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N6 CONECT O7 1 C7 CONECT C10 3 N9 C5 N1 CONECT C5 3 C10 N6 C4 CONECT N6 3 C7 C5 HN6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C10 C2 HN1 CONECT O2 1 C2 CONECT H15O 1 O15 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H14O 1 O14 CONECT H131 1 C13 CONECT H13O 1 O13 CONECT H121 1 C12 CONECT H12O 1 O12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN6 1 N6 CONECT HN3 1 N3 CONECT HN1 1 N1 END HET RDL 37 HETNAM RDL 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE FORMUL RDL C11 H14 N4 O8 RESIDUE RDP 25 CONECT O1P 1 P CONECT P 4 O1P O2P O3P O1' CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O1' 2 P C1' CONECT C1' 4 O1' C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET RDP 25 HETNAM RDP ALPHA-D-RIBOSE-1-PHOSPHATE FORMUL RDP C5 H11 O8 P1 RESIDUE RDR 54 CONECT O15 2 C10 H15 CONECT C10 4 O15 C6 H101 H102 CONECT C6 4 C10 N2 H61 H62 CONECT N2 3 C6 C5 C1 CONECT C5 3 N2 C7 C9 CONECT C7 3 C5 C11 C3 CONECT C11 3 C7 N16 H11 CONECT N16 2 C11 C14 CONECT C14 3 N16 C9 H14 CONECT C9 3 C5 C14 H9 CONECT C3 3 C7 C1 H3 CONECT C1 3 N2 C3 C4 CONECT C4 4 C1 N8 H41 H42 CONECT N8 3 C4 C12 C13 CONECT C12 3 N8 O18 C17 CONECT O18 1 C12 CONECT C17 4 C12 N20 H171 H172 CONECT N20 3 C17 C19 S21 CONECT C19 4 N20 C13 H191 H192 CONECT C13 4 N8 C19 H131 H132 CONECT S21 4 N20 O23 O24 C22 CONECT O23 1 S21 CONECT O24 1 S21 CONECT C22 3 S21 C25 S26 CONECT C25 3 C22 C27 H25 CONECT C27 3 C25 C28 C29 CONECT C28 3 C27 S26 C30 CONECT S26 2 C22 C28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 CL33 C31 CONECT CL33 1 C32 CONECT C31 3 C32 C29 H31 CONECT C29 3 C27 C31 H29 CONECT H15 1 O15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H29 1 C29 END HET RDR 54 HETNAM RDR 4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-1-{[1-(2-HYDRO HETNAM 2 RDR XYETHYL)-1H-PYRROLO[3,2-C]PYRIDIN-2-YL]METHYL}PIPERAZIN HETNAM 3 RDR -2-ONE FORMUL RDR C22 H21 Cl1 N4 O4 S2 RESIDUE RE 1 END HET RE 1 HETNAM RE RHENIUM FORMUL RE Re1 RESIDUE RE1 43 CONECT N2 4 C4 H1 H2 H3 CONECT C4 4 N2 C5 H4 H5 CONECT C5 3 C4 N3 O3 CONECT N3 3 C5 C6 H6 CONECT C6 4 N3 C7 C13 H7 CONECT C7 4 C6 C8 H8 H9 CONECT C8 4 C7 C9 H10 H11 CONECT C9 4 C8 C10 H12 H13 CONECT C10 4 C9 C11 H14 H15 CONECT C11 3 C10 N4 O6 CONECT N4 3 C11 C12 H16 CONECT C12 4 N4 P1 C14 H17 CONECT P1 4 C12 O7 O8 O9 CONECT O3 1 C5 CONECT C13 3 C6 O4 O5 CONECT O4 1 C13 CONECT O5 1 C13 CONECT O6 1 C11 CONECT C14 4 C12 H18 H19 H20 CONECT O7 1 P1 CONECT O8 1 P1 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 N3 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 N4 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT O9 2 P1 H9O CONECT H9O 1 O9 END HET RE1 43 HETNAM RE1 GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE FORMUL RE1 C11 H21 N3 O7 P1 1- RESIDUE RE9 50 CONECT C1 4 C2 C9 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 C18 CONECT C7 4 C6 C8 C10 C19 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C1 C5 C8 CONECT C10 4 C7 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O1 O2 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 3 C6 H181 H182 CONECT C19 4 C7 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O1 1 C15 CONECT O2 2 C15 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO2 1 O2 END HET RE9 50 HETNAM RE9 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDE HETNAM 2 RE9 N-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID FORMUL RE9 C20 H28 O2 RESIDUE REA 50 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O1 O2 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O1 1 C15 CONECT O2 2 C15 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO2 1 O2 END HET REA 50 HETNAM REA RETINOIC ACID FORMUL REA C20 H28 O2 RESIDUE RED 28 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HO CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 S6 H6 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 S8 H82 H81 CONECT S8 2 C8 H8S CONECT S6 2 C6 H6S CONECT HO 1 OXT CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H6 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H8S 1 S8 CONECT H6S 1 S6 END HET RED 28 HETNAM RED DIHYDROLIPOIC ACID FORMUL RED C8 H16 O2 S2 RESIDUE REO 5 CONECT RE 4 O12 O13 O14 O15 CONECT O12 1 RE CONECT O13 1 RE CONECT O14 1 RE CONECT O15 1 RE END HET REO 5 HETNAM REO PERRHENATE FORMUL REO O4 Re1 1- RESIDUE REP 29 CONECT N1 3 RE C7 C11 CONECT N2 3 RE C12 C16 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT C1 2 RE O1 CONECT C2 2 RE O2 CONECT C3 2 RE O3 CONECT C7 3 N1 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 C17 CONECT C11 3 N1 C10 C12 CONECT C12 3 N2 C11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 N2 C15 H161 CONECT C17 3 C10 C18 H171 CONECT C18 3 C13 C17 H181 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 END HET REP 29 HETNAM REP (1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I) FORMUL REP C15 H8 N2 O3 Re1 RESIDUE REQ 44 CONECT N1 3 RE C7 C11 CONECT N2 3 RE C12 C16 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT C1 4 RE O1 H11 H12 CONECT C2 4 RE O2 H21 H22 CONECT C3 4 RE O3 H31 H32 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 C17 CONECT C11 3 N1 C10 C12 CONECT C12 3 N2 C11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 N2 C15 H16 CONECT C17 3 C10 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C14 H201 H202 H203 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET REQ 44 HETNAM REQ (4,7-DIMETHYL-1,10-PHENANTHROLINE-KAPPA~2~N~1~,N~10~)[T HETNAM 2 REQ RIS(HYDROXYMETHYL)]RHENIUM(+) FORMUL REQ C17 H21 N2 O3 Re1 1+ RESIDUE RES 24 CONECT O7 1 P CONECT P 4 O7 O5 O6 O4 CONECT O5 2 P H5 CONECT O6 2 P H6 CONECT O4 2 P C4 CONECT C4 4 O4 C3 H4C1 H4C2 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HA CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HB CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 ON H CONECT ON 2 N HN CONECT H5 1 O5 CONECT H6 1 O6 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H2 1 C2 CONECT HB 1 O2 CONECT H 1 N CONECT HN 1 ON END HET RES 24 HETNAM RES 4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID FORMUL RES C4 H10 N1 O8 P1 RESIDUE RET 49 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O1 H15 CONECT O1 1 C15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET RET 49 HETNAM RET RETINAL FORMUL RET C20 H28 O1 RESIDUE REW 66 CONECT C13 4 C14 C3 H131 H132 CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 O15 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 H21 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 C26 H23 CONECT C24 4 C23 C36 N25 H24 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C7 H12 CONECT C33 3 C28 C32 H33 CONECT O38 1 C36 CONECT C36 3 C24 O38 O37 CONECT O37 2 C36 HO37 CONECT N25 3 C24 C28 C26 CONECT C28 3 C33 N25 C29 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 O34 C30 CONECT O34 2 C31 C35 CONECT C35 4 O34 H351 H352 H353 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT C26 3 C23 N25 O27 CONECT O27 1 C26 CONECT O15 2 C16 C14 CONECT C14 4 C13 O15 H141 H142 CONECT C3 3 C13 N4 C2 CONECT N4 2 C3 C5 CONECT C5 3 N4 O6 C7 CONECT O6 2 C5 C2 CONECT C2 3 C3 O6 C1 CONECT C1 4 C2 H11A H12A H13 CONECT C7 3 C12 C5 C8 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H33 1 C33 CONECT HO37 1 O37 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 END HET REW 66 HETSYN REW 4-[2-(3-{[(2S,3S)-2-carboxy-1-(4-methoxyphenyl)-4-oxoaz HETSYN 2 REW etidin-3-yl]methyl}phenoxy)ethyl]-5-methyl-2-phenyl-1,3 HETSYN 3 REW -oxazol-3-ium HETNAM REW (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLO HETNAM 2 REW XAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC A HETNAM 3 REW CID FORMUL REW C30 H28 N2 O6 RESIDUE REX 52 CONECT C1 4 C2 C3 HC11 HC12 CONECT C2 4 C1 C4 HC21 HC22 CONECT C3 4 C1 C5 HC31 HC32 CONECT C4 4 C2 C10 HC41 HC42 CONECT C5 3 C3 N1 O1 CONECT N1 3 C5 C6 HN1 CONECT O1 1 C5 CONECT C6 4 N1 C7 C8 HC6 CONECT C7 3 C6 O2 N2 CONECT C8 4 C6 HC81 HC82 HC83 CONECT O2 1 C7 CONECT N2 3 C7 C9 HN2 CONECT C9 4 N2 C11 C12 HC9 CONECT C10 4 C4 N3 C13 H10 CONECT C11 4 C9 H111 H112 H113 CONECT C12 3 C9 O3 O4 CONECT O3 1 C12 CONECT O4 2 C12 HO4 CONECT N3 3 C10 C14 HN3 CONECT C13 3 C10 O6 O7 CONECT C14 3 N3 C15 O5 CONECT C15 4 C14 N4 H151 H152 CONECT O5 1 C14 CONECT N4 4 C15 HN41 HN42 HN43 CONECT O6 1 C13 CONECT O7 1 C13 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN1 1 N1 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HN2 1 N2 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO4 1 O4 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 END HET REX 52 HETNAM REX GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANYL-D-ALANINE FORMUL REX C15 H26 N4 O7 RESIDUE REY 42 CONECT C1 4 C2 C3 HC11 HC12 CONECT C2 4 C1 C4 HC21 HC22 CONECT C3 4 C1 C5 HC31 HC32 CONECT C4 4 C2 C9 HC41 HC42 CONECT C5 3 C3 N1 O1 CONECT N1 3 C5 C6 HN1 CONECT O1 1 C5 CONECT C6 4 N1 C7 C8 HC6 CONECT C7 3 C6 O2 O6 CONECT C8 4 C6 HC81 HC82 HC83 CONECT O2 2 C7 HO2 CONECT C9 4 C4 N3 C10 HC9 CONECT N3 3 C9 C11 HN3 CONECT C10 3 C9 O4 O5 CONECT C11 3 N3 C12 O3 CONECT C12 4 C11 N4 H121 H122 CONECT O3 1 C11 CONECT N4 4 C12 HN41 HN42 HN43 CONECT O4 1 C10 CONECT O5 1 C10 CONECT O6 1 C7 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN1 1 N1 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HO2 1 O2 CONECT HC9 1 C9 CONECT HN3 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 END HET REY 42 HETNAM REY GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANINE FORMUL REY C12 H21 N3 O6 RESIDUE REZ 35 CONECT CA1 4 CB1 C1 HA11 HA12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 4 CG1 CE1 HD11 HD12 CONECT CE1 4 CD1 NZ1 CZ1 HE1 CONECT NZ1 3 CE1 HZ11 HZ12 CONECT CZ1 3 CE1 OH1 OH2 CONECT OH1 2 CZ1 HH1 CONECT OH2 1 CZ1 CONECT C1 3 CA1 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HBC1 HBC2 HBC3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOT CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HE1 1 CE1 CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HH1 1 OH1 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HBC3 1 CB CONECT HOT 1 OXT END HET REZ 35 HETNAM REZ (2R)-2-AMINO-7-{[(1R)-1-CARBOXYETHYL]AMINO}-7-OXOHEPTAN HETNAM 2 REZ OIC ACID FORMUL REZ C10 H18 N2 O5 RESIDUE RFA 145 CONECT N2 3 RU C3 C7 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 N13 H121 CONECT N13 3 RU C8 C12 CONECT N14 3 RU C15 C19 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H181 CONECT C19 4 N14 C18 C20 H119 CONECT C20 4 C19 C21 N25 H220 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C39 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 RU C20 C24 CONECT N26 3 RU C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 RU C32 C36 CONECT C38 4 C17 H381 H382 H383 CONECT C39 4 C22 C40 H391 H392 CONECT C40 4 C39 C41 C45 H440 CONECT C41 4 C40 C42 F46 H441 CONECT C42 4 C41 C43 F47 H442 CONECT C43 4 C42 C44 C50 H443 CONECT C44 4 C43 C45 F48 H444 CONECT C45 4 C40 C44 F49 H445 CONECT F46 1 C41 CONECT F47 1 C42 CONECT F48 1 C44 CONECT F49 1 C45 CONECT C50 4 C43 C51 C55 H550 CONECT C51 4 C50 C52 F56 H551 CONECT C52 4 C51 C53 F57 H552 CONECT C53 4 C52 C54 N60 H553 CONECT C54 4 C53 C55 F58 H554 CONECT C55 4 C50 C54 F59 H555 CONECT F56 1 C51 CONECT F57 1 C52 CONECT F58 1 C54 CONECT F59 1 C55 CONECT N60 3 C53 C61 H601 CONECT C61 4 N60 C63 C66 H611 CONECT C62 4 C63 C69 H621 H622 CONECT C63 4 C61 C62 C64 H631 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C67 C70 H651 CONECT C66 4 C61 C67 C68 H661 CONECT C67 4 C65 C66 H671 H672 CONECT C68 4 C66 C69 H681 H682 CONECT C69 4 C62 C68 C70 H691 CONECT C70 4 C65 C69 H701 H702 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H119 1 C19 CONECT H220 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H440 1 C40 CONECT H441 1 C41 CONECT H442 1 C42 CONECT H443 1 C43 CONECT H444 1 C44 CONECT H445 1 C45 CONECT H550 1 C50 CONECT H551 1 C51 CONECT H552 1 C52 CONECT H553 1 C53 CONECT H554 1 C54 CONECT H555 1 C55 CONECT H601 1 N60 CONECT H611 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H661 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 END HET RFA 145 HETNAM RFA DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C HETNAM 2 RFA 2-ADAMANTANE RUTHENIUM (II) FORMUL RFA C54 H75 F8 N7 Ru1 2+ RESIDUE RFB 145 CONECT N2 3 RU C3 C7 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 N13 H121 CONECT N13 3 RU C8 C12 CONECT N14 3 RU C15 C19 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H181 CONECT C19 4 N14 C18 C20 H119 CONECT C20 4 C19 C21 N25 H220 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C39 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 RU C20 C24 CONECT N26 3 RU C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 RU C32 C36 CONECT C38 4 C17 H381 H382 H383 CONECT C39 4 C22 C40 H391 H392 CONECT C40 4 C39 C41 C45 H440 CONECT C41 4 C40 C42 F46 H441 CONECT C42 4 C41 C43 F47 H442 CONECT C43 4 C42 C44 C50 H443 CONECT C44 4 C43 C45 F48 H444 CONECT C45 4 C40 C44 F49 H445 CONECT F46 1 C41 CONECT F47 1 C42 CONECT F48 1 C44 CONECT F49 1 C45 CONECT C50 4 C43 C51 C55 H550 CONECT C51 4 C50 C52 F56 H551 CONECT C52 4 C51 C53 F57 H552 CONECT C53 4 C52 C54 N60 H553 CONECT C54 4 C53 C55 F58 H554 CONECT C55 4 C50 C54 F59 H555 CONECT F56 1 C51 CONECT F57 1 C52 CONECT F58 1 C54 CONECT F59 1 C55 CONECT N60 3 C53 C61 H601 CONECT C61 4 N60 C63 C66 H611 CONECT C62 4 C63 C69 H621 H622 CONECT C63 4 C61 C62 C64 H631 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C67 C70 H651 CONECT C66 4 C61 C67 C68 H661 CONECT C67 4 C65 C66 H671 H672 CONECT C68 4 C66 C69 H681 H682 CONECT C69 4 C62 C68 C70 H691 CONECT C70 4 C65 C69 H701 H702 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H119 1 C19 CONECT H220 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H440 1 C40 CONECT H441 1 C41 CONECT H442 1 C42 CONECT H443 1 C43 CONECT H444 1 C44 CONECT H445 1 C45 CONECT H550 1 C50 CONECT H551 1 C51 CONECT H552 1 C52 CONECT H553 1 C53 CONECT H554 1 C54 CONECT H555 1 C55 CONECT H601 1 N60 CONECT H611 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H661 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 END HET RFB 145 HETNAM RFB LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)- HETNAM 2 RFB C2-ADAMANTANE RUTHENIUM (II) FORMUL RFB C54 H75 F8 N7 Ru1 2+ RESIDUE RFC 115 CONECT O7A 2 P3B HO7 CONECT P3B 4 O7A O9A O8A O3B CONECT O9A 1 P3B CONECT O8A 2 P3B HO8 CONECT O3B 2 P3B C3B CONECT C3B 4 O3B C2B C4B H3' CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H7 CONECT C1B 4 C2B N9A O4B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H11 CONECT N3A 2 C4A C2A CONECT N7A 3 C5A C8A HN7 CONECT C8A 3 N9A N7A H9 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A HO1 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HO4 CONECT O5A 1 P2A CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H41 H42 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H11X H12 H13 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H1 CONECT OAP 2 CAP H3 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C13 C3 H2 CONECT C13 4 C2 H131 H132 H133 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C8 H4 CONECT C8 3 C4 C7 H8 CONECT C7 3 C8 C6 C9 CONECT C6 3 C7 C5 H6 CONECT C5 3 C3 C6 H5 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT HO7 1 O7A CONECT HO8 1 O8A CONECT H3' 1 C3B CONECT H2' 1 C2B CONECT H7 1 O2B CONECT H1' 1 C1B CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H11 1 C2A CONECT HN7 1 N7A CONECT H9 1 C8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO1 1 O1A CONECT HO4 1 O4A CONECT H41 1 CCP CONECT H42 1 CCP CONECT H11X 1 CDP CONECT H12 1 CDP CONECT H13 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H1 1 CAP CONECT H3 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET RFC 115 HETSYN RFC [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-[4-(2-METHYL HETSYN 2 RFC PROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLC HETSYN 3 RFC ARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSP HETSYN 4 RFC HORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLA HETSYN 5 RFC N-3-YL]OXYPHOSPHONIC ACID HETNAM RFC (R)-IBUPROFENOYL-COENZYME A FORMUL RFC C34 H53 N7 O17 P3 S1 1+ RESIDUE RFL 91 CONECT PA 4 OA1 OA2 O5' OA3 CONECT OA1 2 PA HOA1 CONECT OA2 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' HC4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' HC1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC21 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC81 CONECT C2' 4 C1' O2' C3' HC2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' HC3' CONECT O3' 2 C3' HO3' CONECT OA3 2 PA PF CONECT PF 4 OA3 OF1 OF2 O5R CONECT OF1 2 PF HOF1 CONECT OF2 1 PF CONECT O5R 2 PF C5R CONECT C5R 4 O5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R HC4R CONECT O4R 2 C4R HO4R CONECT C3R 4 C4R O3R C2R HC3R CONECT O3R 2 C3R HO3R CONECT C2R 4 C3R O2R C1R HC2R CONECT O2R 2 C2R HO2R CONECT C1R 4 C2R N10 H1R1 H1R2 CONECT N10 3 C1R C10 C9A CONECT C10 3 N10 N1F C4A CONECT N1F 2 C10 C2F CONECT C2F 3 N1F O2F N3F CONECT O2F 1 C2F CONECT N3F 3 C2F C4F HN3F CONECT C4F 3 N3F O4F C4A CONECT O4F 1 C4F CONECT C4A 3 C10 C4F N5F CONECT N5F 2 C4A C5A CONECT C9A 3 N10 C5A C9F CONECT C5A 3 N5F C9A C6F CONECT C9F 3 C9A C8F HC9F CONECT C8F 3 C9F N8M C7F CONECT N8M 3 C8F CM1 CM2 CONECT CM1 4 N8M HM11 HM12 HM13 CONECT CM2 4 N8M HM21 HM22 HM23 CONECT C6F 3 C5A C7F HC6F CONECT C7F 3 C8F C6F C7M CONECT C7M 4 C7F H7M1 H7M2 H7M3 CONECT HOA1 1 OA1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HC4' 1 C4' CONECT HC1' 1 C1' CONECT HC21 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC81 1 C8 CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HOF1 1 OF1 CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HC4R 1 C4R CONECT HO4R 1 O4R CONECT HC3R 1 C3R CONECT HO3R 1 O3R CONECT HC2R 1 C2R CONECT HO2R 1 O2R CONECT H1R1 1 C1R CONECT H1R2 1 C1R CONECT HN3F 1 N3F CONECT HC9F 1 C9F CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HC6F 1 C6F CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M END HET RFL 91 HETNAM RFL 8-DEMETHYL-8-DIMETHYLAMINO-FLAVIN-ADENINE-DINUCLEOTIDE FORMUL RFL C28 H36 N10 O15 P2 RESIDUE RFP 117 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 C43 CONECT C4 3 C3 C10 O12 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 4 C19 C21 C31 H20C CONECT C21 4 C20 C22 O10 H211 CONECT C22 4 C21 C23 C32 H22C CONECT C23 4 C22 C24 O9 H23C CONECT C24 4 C23 C25 C33 H24C CONECT C25 4 C24 C26 O7 H25C CONECT C26 4 C25 C27 C34 H26C CONECT C27 4 C26 C28 O6 H27C CONECT C28 3 C27 C29 H28C CONECT C29 3 C28 O5 H29C CONECT C30 4 C16 H301 H302 H303 CONECT C31 4 C20 H311 H312 H313 CONECT C32 4 C22 H321 H322 H323 CONECT C33 4 C24 H331 H332 H333 CONECT C34 4 C26 H341 H342 H343 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 O6 H371 H372 H373 CONECT C38 4 N4 H381 H382 H383 CONECT C39 4 C40 N4 H391 H392 CONECT C40 4 C39 N3 H401 H402 CONECT C41 4 C42 N3 H411 H412 CONECT C42 4 C41 N4 H421 H422 CONECT C43 3 C3 N2 HC43 CONECT N1 3 C2 C15 HN1 CONECT N2 2 C43 N3 CONECT N3 3 C40 C41 N2 CONECT N4 3 C38 C39 C42 CONECT O1 2 C1 HO1 CONECT O2 2 C8 HO2 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 HO9 CONECT O10 2 C21 H10O CONECT O11 1 C15 CONECT O12 2 C4 H12O CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H211 1 C21 CONECT H22C 1 C22 CONECT H23C 1 C23 CONECT H24C 1 C24 CONECT H25C 1 C25 CONECT H26C 1 C26 CONECT H27C 1 C27 CONECT H28C 1 C28 CONECT H29C 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HC43 1 C43 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H10O 1 O10 CONECT H12O 1 O12 END HET RFP 117 HETNAM RFP RIFAMPICIN FORMUL RFP C43 H58 N4 O12 RESIDUE RFZ 32 CONECT C6 3 C5 C7 N1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 CL2 C3 CONECT CL2 1 C4 CONECT C3 3 C4 CL1 C2 CONECT CL1 1 C3 CONECT C2 3 C3 C7 H2 CONECT C7 3 C6 C2 N2 CONECT N2 2 C7 C1 CONECT C1 3 N2 N1 H1 CONECT N1 3 C6 C1 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET RFZ 32 HETNAM RFZ 5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole FORMUL RFZ C12 H12 Cl2 N2 O4 RESIDUE RG1 118 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' C1 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT C1 4 O1' CM1 CM2 C2 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 CM3 C6 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CM4 C10 CONECT CM4 4 C9 HM41 HM42 HM43 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CM5 C14 CONECT CM5 4 C13 HM51 HM52 HM53 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CM6 C19 CONECT CM6 4 C18 HM61 HM62 HM63 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CM7 C23 CONECT CM7 4 C22 HM71 HM72 HM73 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 HM81 HM82 HM83 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CM9 CM0 CONECT CM9 4 C30 HM91 HM92 HM93 CONECT CM0 4 C30 HM01 HM02 HM03 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT HM01 1 CM0 CONECT HM02 1 CM0 CONECT HM03 1 CM0 END HET RG1 118 HETNAM RG1 RHODOPIN GLUCOSIDE FORMUL RG1 C46 H66 O6 RESIDUE RGA 155 CONECT O1 1 C1 CONECT C1 3 O1 O25 C2 CONECT O25 2 C1 C25 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C38 C6 CONECT C38 4 C5 H381 H382 H383 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 C48 CONECT C48 4 O7 H481 H482 H483 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C39 C10 CONECT C39 3 C9 C40 H39 CONECT C40 3 C39 O40 O11 CONECT O40 1 C40 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C40 C11 CONECT C12 4 C11 C41 C13 H12 CONECT C41 4 C12 H411 H412 H413 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 C49 CONECT C49 4 O13 H491 H492 H493 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 C50 CONECT C50 4 O15 H501 H502 H503 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C42 C19 H18 CONECT C42 4 C18 H421 H422 H423 CONECT C19 4 C18 O19 C20 H19 CONECT O19 2 C19 C51 CONECT C51 4 O19 H511 H512 H513 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 C52 CONECT C52 4 O21 H521 H522 H523 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C43 C25 H24 CONECT C43 4 C24 H431 H432 H433 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 C44 C27 H26 CONECT C44 4 C26 H441 H442 H443 CONECT C27 4 C26 O27 C28 H27 CONECT O27 2 C27 C53 CONECT C53 4 O27 H531 H532 H533 CONECT C28 4 C27 C45 C29 H28 CONECT C45 4 C28 H451 H452 H453 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C46 C33 H32 CONECT C46 4 C32 H461 H462 H463 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 C54 CONECT C54 4 O33 H541 H542 H543 CONECT C34 4 C33 C35 H341 H342 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N36 H36 CONECT N36 3 C36 C47 C37 CONECT C47 4 N36 H471 H472 H473 CONECT C37 3 N36 O37 H37 CONECT O37 1 C37 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H39 1 C39 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H13 1 C13 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H19 1 C19 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H27 1 C27 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H28 1 C28 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H33 1 C33 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H37 1 C37 END HET RGA 155 HETSYN RGA N-((E)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((5Z,7Z,13Z HETSYN 2 RGA ,19Z)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL HETSYN 3 RGA -9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5, HETSYN 4 RGA 7,13,19-PENTAEN-11-YL)DODEC-1-ENYL)-N-METHYLFORMAMIDE HETNAM RGA REIDISPONGIOLIDE A FORMUL RGA C54 H87 N1 O13 RESIDUE RGC 150 CONECT O1 1 C1 CONECT C1 3 O1 O25 C2 CONECT O25 2 C1 C25 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C38 C6 CONECT C38 4 C5 H381 H382 H383 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 C48 CONECT C48 4 O7 H481 H482 H483 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C39 C10 CONECT C39 3 C9 C40 H39 CONECT C40 3 C39 O40 O11 CONECT O40 1 C40 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C40 C11 CONECT C12 4 C11 C41 C13 H12 CONECT C41 4 C12 H411 H412 H413 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 C49 CONECT C49 4 O13 H491 H492 H493 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 C50 CONECT C50 4 O15 H501 H502 H503 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C42 C19 H18 CONECT C42 4 C18 H421 H422 H423 CONECT C19 4 C18 O19 C20 H19 CONECT O19 2 C19 C51 CONECT C51 4 O19 H511 H512 H513 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 C52 CONECT C52 4 O21 H521 H522 H523 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C43 C25 H24 CONECT C43 4 C24 H431 H432 H433 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 C44 C27 H26 CONECT C44 4 C26 H441 H442 H443 CONECT C27 4 C26 O27 C28 H27 CONECT O27 2 C27 C53 CONECT C53 4 O27 H531 H532 H533 CONECT C28 4 C27 C45 C29 H28 CONECT C45 4 C28 H451 H452 H453 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C46 C33 H32 CONECT C46 4 C32 H461 H462 H463 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 C54 CONECT C54 4 O33 H541 H542 H543 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT O2 2 C36 HO2 CONECT C36 3 C35 O2 O3 CONECT O3 1 C36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H39 1 C39 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H13 1 C13 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H19 1 C19 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H27 1 C27 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H28 1 C28 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H33 1 C33 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HO2 1 O2 END HET RGC 150 HETSYN RGC (4R,5R,9S,10S,11S)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11 HETSYN 2 RGC -((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,25R HETSYN 3 RGC )-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL-9,2 HETSYN 4 RGC 7-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13 HETSYN 5 RGC ,19-PENTAEN-11-YL)DODECANOIC ACID HETNAM RGC REIDISPONGIOLIDE C FORMUL RGC C52 H84 O14 RESIDUE RGI 10 CONECT C1 4 N H1C1 HA2 HB3 CONECT C 3 O N OXT CONECT O 1 C CONECT N 3 C1 C HA CONECT OXT 2 C HXT CONECT H1C1 1 C1 CONECT HA2 1 C1 CONECT HB3 1 C1 CONECT HA 1 N CONECT HXT 1 OXT END HET RGI 10 HETNAM RGI METHYLCARBAMIC ACID FORMUL RGI C2 H5 N1 O2 RESIDUE RGP 24 CONECT PA 4 OA1 OA2 OA3 OE2 CONECT OA1 1 PA CONECT OA2 2 PA HA2 CONECT OA3 2 PA HA3 CONECT OE2 2 PA CD CONECT CD 3 OE2 OE1 CG CONECT OE1 1 CD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT N 3 CA HN1 HN2 CONECT HA2 1 OA2 CONECT HA3 1 OA3 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN1 1 N CONECT HN2 1 N END HET RGP 24 HETSYN RGP 5-OXO-5-(PHOSPHONOOXY)-D-NORVALINE HETNAM RGP GAMMA-GLUTAMYL PHOSPHATE FORMUL RGP C5 H10 N1 O7 P1 RESIDUE RGS 72 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N4 H41 H42 CONECT N4 3 C4 C HN4 CONECT C 3 N4 O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA C5 HN CONECT C5 3 N O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 O7A O7B CONECT O7A 1 C7 CONECT O7B 2 C7 HOB7 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB SG' CONECT SG' 2 SG CB' CONECT CB' 4 SG' CA' HB'1 HB'2 CONECT CA' 4 CB' N' C' HA' CONECT N' 3 CA' C5' HN' CONECT C5' 3 N' O5' C6' CONECT O5' 1 C5' CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 3 C6' O11 O12 CONECT O11 1 C7' CONECT O12 2 C7' HO7' CONECT C' 3 CA' O' N4' CONECT O' 1 C' CONECT N4' 3 C' C4' HN4' CONECT C4' 4 N4' C3' H4'1 H4'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' N2' C1' H2' CONECT N2' 3 C2' H2'1 H2'2 CONECT C1' 3 C2' O13 O14 CONECT O13 1 C1' CONECT O14 2 C1' HO1' CONECT HOB1 1 O1B CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN4 1 N4 CONECT HA 1 CA CONECT HN 1 N CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOB7 1 O7B CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HA' 1 CA' CONECT HN' 1 N' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO7' 1 O12 CONECT HN4' 1 N4' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HO1' 1 O14 END HET RGS 72 HETNAM RGS 4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTYRATE DISULFIDE FORMUL RGS C20 H32 N6 O12 S2 RESIDUE RH1 31 CONECT O1 1 C1 CONECT O2 1 C4 CONECT N1 3 C2 C7 C8 CONECT N2 3 C5 C9 C10 CONECT C1 3 O1 C2 C6 CONECT C2 3 N1 C1 C3 CONECT C3 3 C2 C4 C11 CONECT C4 3 O2 C3 C5 CONECT C5 3 N2 C4 C6 CONECT C6 3 C1 C5 C12 CONECT C7 4 N1 C8 HC71 HC72 CONECT C8 4 N1 C7 HC81 HC82 CONECT C9 4 N2 C10 HC91 HC92 CONECT C10 4 N2 C9 H101 H102 CONECT C11 4 C3 O3 H111 H112 CONECT O3 2 C11 HO3 CONECT C12 4 C6 H121 H122 H123 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO3 1 O3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET RH1 31 HETNAM RH1 2,5-DIAZIRIDIN-1-YL-3-(HYDROXYMETHYL)-6-METHYLCYCLOHEXA HETNAM 2 RH1 -2,5-DIENE-1,4-DIONE FORMUL RH1 C12 H14 N2 O3 RESIDUE RHA 28 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET RHA 28 HETNAM RHA 6-DEOXY-MANNOSE-1'-PHOSPHATE FORMUL RHA C6 H13 O8 P1 RESIDUE RHC 34 CONECT C1 4 O1 C2 O4 HC11 CONECT O1 2 C1 HO11 CONECT C2 4 C1 O2 C3 HC21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 HC31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 CE HC41 CONECT O4 2 C1 C4 CONECT CE 4 C4 SD HCE1 HCE2 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HCA1 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB SD HCG1 HCG2 CONECT SD 2 CE CG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOX1 CONECT HC11 1 C1 CONECT HO11 1 O1 CONECT HC21 1 C2 CONECT HO21 1 O2 CONECT HC31 1 C3 CONECT HO31 1 O3 CONECT HC41 1 C4 CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HN1 1 N CONECT HN2 1 N CONECT HCA1 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HOX1 1 OXT END HET RHC 34 HETNAM RHC 5-(3-AMINO-4,4-DIHYROXY-BUTYLSULFANYLMETHYL)-TETRAHYDRO HETNAM 2 RHC -FURAN-2,3,4-TRIOL FORMUL RHC C9 H17 N1 O6 S1 RESIDUE RHD 25 CONECT N1 4 RH HN11 HN12 HN13 CONECT N2 4 RH HN21 HN22 HN23 CONECT N3 4 RH HN31 HN32 HN33 CONECT N4 4 RH HN41 HN42 HN43 CONECT N5 4 RH HN51 HN52 HN53 CONECT N6 4 RH HN61 HN62 HN63 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN53 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 END HET RHD 25 HETNAM RHD RHODIUM HEXAMINE ION FORMUL RHD H18 N6 Rh1 3+ RESIDUE RHM 56 CONECT N1 3 C3 RH HN1 CONECT N12 3 C10 RH H12 CONECT C2 4 C3 H21 H22 H23 CONECT C11 4 C10 H111 H112 H113 CONECT C10 4 N12 C11 C9 H10 CONECT C3 4 N1 C2 C4 H3 CONECT C9 4 C10 N8 H91 H92 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N13 2 RH C24 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 C22 CONECT C24 3 N13 C25 C23 CONECT C25 3 C24 C21 N14 CONECT C27 3 C28 C26 H27 CONECT C18 3 C17 C19 H18 CONECT C28 3 C27 C29 H28 CONECT C26 3 C27 C22 H26 CONECT C21 3 C16 C20 C25 CONECT C23 3 C24 C29 C22 CONECT C29 3 C28 C23 H29 CONECT C22 3 C20 C26 C23 CONECT N8 3 C9 C7 RH CONECT N14 2 RH C25 CONECT HN1 1 N1 CONECT H12 1 N12 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H27 1 C27 CONECT H18 1 C18 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H29 1 C29 END HET RHM 56 HETSYN RHM RH(ME2TRIEN)PHI HETNAM RHM DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIAZADECANE]9,10-PHENA HETNAM 2 RHM NTHRENEQUINONE DIIMINE FORMUL RHM C22 H27 N6 Rh1 2+ RESIDUE RHO 61 CONECT C 3 C1 C5 N CONECT C1 3 C C2 HC1 CONECT C2 3 C1 C3 OH1 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C C4 HC5 CONECT N 3 C C6 C7 CONECT C6 4 N HC61 HC62 HC63 CONECT C7 4 N HC71 HC72 HC73 CONECT OH1 2 C2 C9 CONECT C8 3 C3 C14 C17 CONECT C9 3 OH1 C10 C14 CONECT C10 3 C9 C11 H10C CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 H12C CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C8 C9 C13 CONECT N1 3 C11 C15 C16 CONECT C15 4 N1 H151 H152 H153 CONECT C16 4 N1 H161 H162 H163 CONECT C17 3 C8 C18 C22 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19C CONECT C20 3 C19 C21 N2 CONECT C21 3 C20 C22 H21C CONECT C22 3 C17 C21 H22C CONECT C23 3 C18 OH2 OH3 CONECT OH2 1 C23 CONECT OH3 2 C23 HO3 CONECT N2 3 C20 C24 C27 CONECT C24 3 N2 OH4 C25 CONECT OH4 1 C24 CONECT C25 3 C24 C26 H25C CONECT C26 3 C25 C27 H26C CONECT C27 3 N2 C26 OH5 CONECT OH5 1 C27 CONECT HC1 1 C1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT H10C 1 C10 CONECT H12C 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19C 1 C19 CONECT H21C 1 C21 CONECT H22C 1 C22 CONECT HO3 1 OH3 CONECT H25C 1 C25 CONECT H26C 1 C26 END HET RHO 61 HETSYN RHO TMR HETNAM RHO TETRAMETHYLRHODAMINE-5-MALEIMIDE FORMUL RHO C28 H25 N3 O5 RESIDUE RHP 27 CONECT C13 2 C12 H13 CONECT C12 2 C13 C11 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C9 H10 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O6 CONECT O6 2 C6 HO6 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H9 1 C9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 END HET RHP 27 HETSYN RHP 5-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN HETNAM RHP (3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL FORMUL RHP C12 H13 N1 O1 RESIDUE RHQ 64 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 C21 CONECT C5 3 C4 C6 N2 CONECT C6 3 C1 C5 H61 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 3 C2 C8 C14 CONECT C10 3 C7 C11 H101 CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 C20 CONECT C13 3 C8 C12 H131 CONECT N1 3 C11 C22 HN11 CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 C26 CONECT C20 4 C12 H201 H202 H203 CONECT C21 4 C4 H211 H212 H213 CONECT C22 4 N1 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT N2 3 C5 C24 HN21 CONECT C24 4 N2 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 3 C19 O27 O2 CONECT O27 1 C26 CONECT O2 2 C26 C28 CONECT C28 4 O2 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT H31 1 C3 CONECT H61 1 C6 CONECT H101 1 C10 CONECT H131 1 C13 CONECT HN11 1 N1 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN21 1 N2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET RHQ 64 HETNAM RHQ RHODAMINE 6G FORMUL RHQ C28 H31 N2 O3 1+ RESIDUE RHS 43 CONECT N' 3 C' HN'1 HN'2 CONECT C' 3 N' O' C2' CONECT O' 1 C' CONECT C2' 4 C' CT1 C1' H2' CONECT CT1 4 C2' CT2 CT3 CT4 CONECT CT2 4 CT1 HT21 HT22 HT23 CONECT CT3 4 CT1 HT31 HT32 HT33 CONECT CT4 4 CT1 HT41 HT42 HT43 CONECT C1' 4 C2' C H1'1 H1'2 CONECT C 3 C1' O N CONECT O 1 C CONECT N 3 C C3 HN CONECT C3 4 N C4 C2 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT HN'1 1 N' CONECT HN'2 1 N' CONECT H2' 1 C2' CONECT HT21 1 CT2 CONECT HT22 1 CT2 CONECT HT23 1 CT2 CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN 1 N CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET RHS 43 HETNAM RHS 3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN FORMUL RHS C13 H26 N2 O2 RESIDUE RHX 48 CONECT C13 4 C12 C21 N2 H13 CONECT C12 4 C13 O2 H121 H122 CONECT C11 3 C6 O2 N2 CONECT C9 4 C8 N1 C17 H9 CONECT C1 3 C2 C6 RH1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C8 4 C9 O1 H81 H82 CONECT C7 3 C2 N1 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C1 C5 CONECT RH1 3 C1 N2 N1 CONECT O2 2 C12 C11 CONECT C21 3 C13 C62 C58 CONECT C62 3 C21 C61 H62 CONECT C61 3 C62 C60 H61 CONECT C60 3 C61 C59 H60 CONECT C59 3 C60 C58 H59 CONECT C58 3 C21 C59 H58 CONECT N2 3 C13 C11 RH1 CONECT N1 3 C9 C7 RH1 CONECT O1 2 C8 C7 CONECT C17 3 C9 C51 C47 CONECT C51 3 C17 C50 H51 CONECT C50 3 C51 C49 H50 CONECT C49 3 C50 C48 H49 CONECT C48 3 C49 C47 H48 CONECT C47 3 C17 C48 H47 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H62 1 C62 CONECT H61 1 C61 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H51 1 C51 CONECT H50 1 C50 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H47 1 C47 END HET RHX 48 HETSYN RHX [2,6-BIS(4-PHENYL-4,5-DIHYDRO-1,3-OXAZOL-2-YL-KAPPAN)PH HETSYN 2 RHX ENYL-KAPPAC~1~]RHODIUM(3+) HETNAM RHX [2,6-BIS(4-PHENYL)-1,3-OXAZOLIN-2-YL]RHODIUM(III) FORMUL RHX C24 H19 N2 O2 Rh1 RESIDUE RIA 59 CONECT P 4 OP1 OP2 OP3 O5A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5A 2 P C5A CONECT C5A 4 O5A C4A H5' H5'' CONECT C4A 4 C5A O4' C3A H4A CONECT O4' 2 C4A C1A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A C1' CONECT C1A 4 O4' C2A N9 H1A CONECT N9 3 C1A C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1' 4 O2A O1' C2' H1' CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HO'2 CONECT O3X 2 P' HO'3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5A CONECT H5'' 1 C5A CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO'2 1 O2X CONECT HO'3 1 O3X END HET RIA 59 HETNAM RIA 2'-O-[(5'-PHOSPHO)RIBOSYL]ADENOSINE-5'-MONOPHOSPHATE FORMUL RIA C15 H23 N5 O14 P2 RESIDUE RIB 20 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' O1' H1' CONECT O1' 2 C1' HO1' CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HO1' 1 O1' END HET RIB 20 HETNAM RIB RIBOSE FORMUL RIB C5 H10 O5 RESIDUE RIC 43 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1Q CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C9 CONECT C7 3 C7A C6 H71 CONECT C8 4 C5 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT PN 4 OP1 OP2 OP3 O6Q CONECT OP1 1 PN CONECT OP2 2 PN HOP2 CONECT OP3 2 PN HOP3 CONECT O6Q 2 PN C5Q CONECT C5Q 4 O6Q C4Q HC51 HC52 CONECT C4Q 4 C5Q O5Q C3Q HC4Q CONECT O5Q 2 C4Q C1Q CONECT C3Q 4 C4Q O3Q C2Q HC3Q CONECT O3Q 2 C3Q HO3Q CONECT C2Q 4 C3Q O2Q C1Q HC2Q CONECT O2Q 2 C2Q HO2Q CONECT C1Q 4 N1 O5Q C2Q H1Q1 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HC51 1 C5Q CONECT HC52 1 C5Q CONECT HC4Q 1 C4Q CONECT HC3Q 1 C3Q CONECT HO3Q 1 O3Q CONECT HC2Q 1 C2Q CONECT HO2Q 1 O2Q CONECT H1Q1 1 C1Q END HET RIC 43 HETNAM RIC PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-Y HETNAM 2 RIC L)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER FORMUL RIC C14 H19 N2 O7 P1 RESIDUE RIF 132 CONECT C1 3 C12 C43 O1 CONECT C2 4 C38 C39 C43 HC2 CONECT C3 3 C4 C39 O4 CONECT C4 4 C3 C5 O3 O5 CONECT C5 4 C4 HC51 HC52 HC53 CONECT C6 4 C41 HC61 HC62 HC63 CONECT C7 3 C8 N4 O16 CONECT C8 3 C7 C9 C24 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C13 H11 CONECT C12 3 C1 C23 N4 CONECT C13 4 C11 C14 C31 H13 CONECT C14 4 C13 C15 O10 H14 CONECT C15 4 C14 C16 C32 H15 CONECT C16 4 C15 C17 O9 H16 CONECT C17 4 C16 C18 C33 H17 CONECT C18 4 C17 C19 O7 H18 CONECT C19 4 C18 C20 C34 H19 CONECT C20 4 C19 C21 O6 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O5 H22 CONECT C23 3 C12 C38 N2 CONECT C24 4 C8 H241 H242 H243 CONECT C26 4 C27 N2 H261 H262 CONECT C27 4 C26 O18 H271 H272 CONECT C28 4 C29 O18 H281 H282 CONECT C29 4 C28 N2 H291 H292 CONECT C31 4 C13 H311 H312 H313 CONECT C32 4 C15 H321 H322 H323 CONECT C33 4 C17 H331 H332 H333 CONECT C34 4 C19 H341 H342 H343 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 O19 H361 H362 CONECT C37 4 O6 H371 H372 H373 CONECT C38 3 C2 C23 O17 CONECT C39 3 C2 C3 C40 CONECT C40 3 C39 C41 O3 CONECT C41 3 C6 C40 C42 CONECT C42 3 C41 C43 O2 CONECT C43 4 C1 C2 C42 H43 CONECT N2 3 C23 C26 C29 CONECT N4 3 C7 C12 HN4 CONECT O1 2 C1 HO1 CONECT O2 2 C42 HO2 CONECT O3 2 C4 C40 CONECT O4 1 C3 CONECT O5 2 C4 C22 CONECT O6 2 C20 C37 CONECT O7 2 C18 C35 CONECT O8 1 C35 CONECT O9 2 C16 HO9 CONECT O10 2 C14 H10O CONECT O16 1 C7 CONECT O17 2 C38 H17O CONECT O18 2 C27 C28 CONECT C44 3 C45 O19 O20 CONECT C45 4 C44 C54 H451 H452 CONECT O19 2 C36 C44 CONECT O20 1 C44 CONECT N6 3 C50 C51 C52 CONECT C50 4 N6 H501 H502 H503 CONECT C51 3 N6 C53 H51 CONECT C52 3 N6 C54 H52 CONECT C53 3 C51 C55 H53 CONECT C54 3 C45 C52 C55 CONECT C55 4 C53 C54 H55 H551 CONECT HC2 1 C2 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC53 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H43 1 C43 CONECT HN4 1 N4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H10O 1 O10 CONECT H17O 1 O17 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H551 1 C55 END HET RIF 132 HETNAM RIF RIFAMYCIN CGP 4832 FORMUL RIF C49 H65 N3 O15 RESIDUE RIG 88 CONECT C1B 4 C0B H1B1 H1B2 H1B3 CONECT C0B 3 C1B O0C NH2 CONECT O0C 1 C0B CONECT NH2 3 C0B CZ HH2 CONECT CZ 3 NH2 NH1 NE CONECT NH1 2 CZ HNH1 CONECT NE 3 CZ CD HE CONECT CD 4 NE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HA CONECT N 3 CA CBO H CONECT CBO 3 N OBM CBP CONECT OBM 1 CBO CONECT C 3 CA O NAL CONECT O 1 C CONECT NAL 3 C CAR CAM CONECT CAR 4 NAL CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAM HAP1 HAP2 CONECT CAM 4 NAL CAP CAN HAM CONECT CAN 3 CAM OAO NAS CONECT OAO 1 CAN CONECT NAS 3 CAN CAT HAS CONECT CAT 4 NAS CAU CAW HAT CONECT CAU 3 CAT OAV NAZ CONECT OAV 1 CAU CONECT CAW 4 CAT CAX HAW1 HAW2 CONECT CAX 3 CAW OAY NAZ CONECT OAY 1 CAX CONECT NAZ 3 CAU CAX CBA CONECT CBA 4 NAZ CBD CBB HBA CONECT CBD 4 CBA CBE HBD1 HBD2 CONECT CBE 3 CBD CBG NBF CONECT CBG 3 CBE NBI HBG CONECT NBI 3 CBG CBH HBI CONECT CBH 3 NBI NBF HBH CONECT NBF 2 CBE CBH CONECT CBB 3 CBA OBC NBS CONECT OBC 1 CBB CONECT NBS 3 CBB CBP HBS CONECT CBP 4 CBO NBS CBQ HBP CONECT CBQ 4 CBP CBR HBQ1 HBQ2 CONECT CBR 4 CBQ CBN HBR1 HBR2 CONECT CBN 4 CBR CBJ HBN1 HBN2 CONECT CBJ 3 CBN OBL OBK CONECT OBL 2 CBJ HBL CONECT OBK 1 CBJ CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT HH2 1 NH2 CONECT HNH1 1 NH1 CONECT HE 1 NE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAM 1 CAM CONECT HAS 1 NAS CONECT HAT 1 CAT CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HBA 1 CBA CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBG 1 CBG CONECT HBI 1 NBI CONECT HBH 1 CBH CONECT HBS 1 NBS CONECT HBP 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBL 1 OBL END HET RIG 88 HETNAM RIG ARGADIN FORMUL RIG C29 H40 N10 O9 RESIDUE RIL 41 CONECT C1 3 C2 H11 H12 CONECT C2 3 C1 C5 H2 CONECT C5 4 C2 C7 H51 H52 CONECT C7 4 C5 C10 H71 H72 CONECT C10 4 C7 C13 H101 H102 CONECT C13 4 C10 P16 H131 H132 CONECT P16 4 C13 O20 O21 O1 CONECT O20 1 P16 CONECT O21 2 P16 C23 CONECT C23 4 O21 C24 H231 H232 CONECT C24 4 C23 C27 O28 H24 CONECT C27 4 C24 O31 H271 H272 CONECT O28 2 C24 C30 CONECT C30 4 O28 O31 C34 C38 CONECT O31 2 C27 C30 CONECT C34 4 C30 H341 H342 H343 CONECT C38 4 C30 H381 H382 H383 CONECT O1 2 P16 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT HO1 1 O1 END HET RIL 41 HETSYN RIL O-[(R)-1,2,-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOS HETSYN 2 RIL PHONATE, O-[(R)-IPG] 6-HEXENYL PHOSPHONATE HETNAM RIL [(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HE HETNAM 2 RIL X-5-ENYLPHOSPHONATE FORMUL RIL C12 H23 O5 P1 RESIDUE RIN 39 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD CZ HE1 HE2 CONECT CZ 4 CE C5 HZ1 HZ2 CONECT C5 4 CZ C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C1 C HN1 CONECT C 3 CA N1 O CONECT O 1 C CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N1 END HET RIN 39 HETNAM RIN 3-AMINO-AZACYCLOTRIDECAN-2-ONE FORMUL RIN C12 H24 N2 O1 RESIDUE RIO 65 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 H2 H3 CONECT C2 4 C1 O2 C17 H4 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C16 H5 CONECT O3 2 C3 C4 CONECT C4 4 O3 C5 C9 H6 CONECT C5 4 C4 O4 C6 H7 CONECT O4 2 C5 H8 CONECT C6 4 C5 N1 C7 H9 CONECT N1 3 C6 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 N2 C9 H14 CONECT N2 3 C8 H15 H16 CONECT C9 4 C4 C8 O5 H17 CONECT O5 2 C9 C10 CONECT C10 4 O5 O6 C15 H18 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 C13 H19 CONECT C12 4 C11 N3 H20 H21 CONECT N3 3 C12 H22 H23 CONECT C13 4 C11 O7 C14 H24 CONECT O7 2 C13 H25 CONECT C14 4 C13 O8 C15 H26 CONECT O8 2 C14 H27 CONECT C15 4 C10 C14 N4 H28 CONECT N4 3 C15 H29 H30 CONECT C16 4 C3 O9 C17 H31 CONECT O9 2 C16 H32 CONECT C17 4 C2 C16 O10 H33 CONECT O10 2 C17 H34 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 O4 CONECT H9 1 C6 CONECT H10 1 N1 CONECT H11 1 N1 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 N2 CONECT H16 1 N2 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 N3 CONECT H23 1 N3 CONECT H24 1 C13 CONECT H25 1 O7 CONECT H26 1 C14 CONECT H27 1 O8 CONECT H28 1 C15 CONECT H29 1 N4 CONECT H30 1 N4 CONECT H31 1 C16 CONECT H32 1 O9 CONECT H33 1 C17 CONECT H34 1 O10 END HET RIO 65 HETSYN RIO 5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5 HETSYN 2 RIO -HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCL HETSYN 3 RIO OHEXYLOXY]-TETRAHYDRO-PYRAN-3,4-DIOL HETNAM RIO RIBOSTAMYCIN FORMUL RIO C17 H34 N4 O10 RESIDUE RIP 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET RIP 20 HETNAM RIP RIBOSE(PYRANOSE FORM) FORMUL RIP C5 H10 O5 RESIDUE RIS 28 CONECT O12 2 P9 H12 CONECT P9 4 O12 O11 O10 C8 CONECT O11 1 P9 CONECT O10 2 P9 HO1 CONECT C8 4 P9 O13 P14 C7 CONECT O13 2 C8 H13 CONECT P14 4 C8 O16 O15 O17 CONECT O16 2 P14 H16 CONECT O15 2 P14 H15 CONECT O17 1 P14 CONECT C7 4 C8 C2 HC71 HC72 CONECT C2 3 C7 C1 C3 CONECT C1 3 C2 C6 HC1 CONECT C6 3 C1 C5 HC6 CONECT C5 3 C6 N4 HC5 CONECT N4 2 C5 C3 CONECT C3 3 C2 N4 HC3 CONECT H12 1 O12 CONECT H13 1 O13 CONECT H16 1 O16 CONECT H15 1 O15 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC1 1 C1 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC3 1 C3 CONECT HO1 1 O10 END HET RIS 28 HETNAM RIS 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID FORMUL RIS C7 H11 N1 O7 P2 RESIDUE RIT 98 CONECT C1 3 C2 N5 H1 CONECT C2 3 C1 S3 C6 CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 H4 CONECT N5 2 C1 C4 CONECT C6 4 C2 O7 H61 H62A CONECT O7 2 C6 C10 CONECT C10 3 O7 N11 O24 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C26 H12 CONECT C13 4 C12 C14 O41 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C44 N58 H15 CONECT C18 3 C19 N58 O61 CONECT C19 4 C18 N20 C62 H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 N74 O76 CONECT O24 1 C10 CONECT C26 4 C12 C28 H261 H262 CONECT C28 3 C26 C31 C35 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C28 C34 H35 CONECT O41 2 C13 HO4 CONECT C44 4 C15 C45 H441 H442 CONECT C45 3 C44 C48 C52 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C45 C51 H52 CONECT N58 3 C15 C18 H58 CONECT O61 1 C18 CONECT C62 4 C19 C64 C68 H62 CONECT C64 4 C62 H641 H642 H643 CONECT C68 4 C62 H681 H682 H683 CONECT N74 3 C21 C75 C95 CONECT C75 4 N74 C77 H751 H752 CONECT O76 1 C21 CONECT C77 3 C75 C80 N83 CONECT C80 3 C77 S81 H80 CONECT S81 2 C80 C82 CONECT C82 3 S81 N83 C85 CONECT N83 2 C77 C82 CONECT C85 4 C82 C86 C90 H85 CONECT C86 4 C85 H861 H862 H863 CONECT C90 4 C85 H901 H902 H903 CONECT C95 4 N74 H951 H952 H953 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 N20 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HO4 1 O41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H58 1 N58 CONECT H62 1 C62 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H80 1 C80 CONECT H85 1 C85 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H901 1 C90 CONECT H902 1 C90 CONECT H903 1 C90 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H953 1 C95 END HET RIT 98 HETSYN RIT A-84538 HETNAM RIT RITONAVIR FORMUL RIT C37 H48 N6 O5 S2 RESIDUE RKA 60 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 C6 CONECT N4 3 C3 C5 HN4 CONECT C5 3 C1 N4 C12 CONECT C6 3 C3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N27 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C5 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N18 3 C15 C19 HN18 CONECT C19 3 N18 N20 C21 CONECT N20 2 C19 HN20 CONECT C21 3 C19 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N27 3 C9 C28 HN27 CONECT C28 3 N27 N29 C30 CONECT N29 2 C28 HN29 CONECT C30 3 C28 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT HN29 1 N29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET RKA 60 HETNAM RKA N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)DIBENZENECARB HETNAM 2 RKA OXIMIDAMIDE FORMUL RKA C30 H25 N5 RESIDUE RL2 54 CONECT C1 3 O7 O6 C2 CONECT O7 1 C1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O8 C4 H31 CONECT O8 2 C3 HO8 CONECT C4 3 C3 O9 N5 CONECT O9 1 C4 CONECT N5 3 C4 C10 HN5 CONECT C10 4 N5 C12 C11 H101 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C11 3 C10 N20 O26 CONECT N20 3 C11 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C25 C24 H231 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT O26 1 C11 CONECT HO6 1 O6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT HO8 1 O8 CONECT HN5 1 N5 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET RL2 54 HETSYN RL2 WRR-112 HETNAM RL2 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AM HETNAM 2 RL2 INO-2-METHYLBUTANE FORMUL RL2 C19 H28 N2 O5 RESIDUE RLP 45 CONECT O19 2 C18 H19O CONECT C18 3 O19 O18 C17 CONECT O18 1 C18 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C7 H161 H162 CONECT C7 3 C16 C8 N6 CONECT C8 3 C7 O8 N9 CONECT O8 2 C8 HO8 CONECT N9 3 C8 C10 C11 CONECT C10 3 N9 C5 N1 CONECT C5 3 C10 N6 C4 CONECT N6 2 C7 C5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 2 C10 C2 CONECT C11 4 N9 C12 H111 H112 CONECT C12 4 C11 O12 C13 H121 CONECT O12 2 C12 H12O CONECT C13 4 C12 O13 C14 H131 CONECT O13 2 C13 H13O CONECT C14 4 C13 O14 C15 H141 CONECT O14 2 C14 H14O CONECT C15 4 C14 O15 H151 H152 CONECT O15 2 C15 H15O CONECT H19O 1 O19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO8 1 O8 CONECT HN3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H12O 1 O12 CONECT H131 1 C13 CONECT H13O 1 O13 CONECT H141 1 C14 CONECT H14O 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H15O 1 O15 END HET RLP 45 HETNAM RLP 3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YL) PROPIONIC ACID FORMUL RLP C14 H18 N4 O9 RESIDUE RM1 24 CONECT C10 4 N10 H101 H102 H103 CONECT N10 3 C10 C9 H10 CONECT C9 4 N10 C8 C1 H9 CONECT C8 3 C9 C7 C3 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C8 C4 C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 4 C9 C2 H1C1 H1C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H10 1 N10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 END HET RM1 24 HETNAM RM1 N-METHYL-1(R)-AMINOINDAN FORMUL RM1 C10 H13 N1 RESIDUE RM2 27 CONECT C13 3 C12 H131 H132 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 N10 H11 CONECT N10 2 C11 C9 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT O4 2 C4 H4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 O4 END HET RM2 27 HETNAM RM2 4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN FORMUL RM2 C12 H13 N1 O1 RESIDUE RMA 29 CONECT C13 2 C12 H13 CONECT C12 2 C13 C11 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C10 C9 CONECT C10 4 N10 H101 H102 H103 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9 1 C9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET RMA 29 HETSYN RMA N-METHYL-N-PROPARGYL-1(R)-AMINOINDAN HETNAM RMA N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YN HETNAM 2 RMA YLAMINE FORMUL RMA C13 H15 N1 RESIDUE RMB 40 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1' CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H61 CONECT C7 3 C7A C6 H71 CONECT C8 4 C5 H81 H82 H83 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET RMB 40 HETSYN RMB MONO-[3,4-DIHYDROXY-5-(5-METHYL-BENZOIMIDAZOL-1-YL)-TET HETSYN 2 RMB RAHYDOR-FURAN-2-YLMETHYL] ESTER HETNAM RMB N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHYLBENZIMIDAZOLE FORMUL RMB C13 H17 N2 O7 P1 RESIDUE RMC 55 CONECT OAP 2 CAQ HAP CONECT CAQ 4 OAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAK NAS HAR CONECT CAK 4 CAR CAI HAK1 HAK2 CONECT CAI 4 CAK HAI1 HAI2 HAI3 CONECT NAS 3 CAR CAT HAS CONECT CAT 3 NAS NAU NAL CONECT NAU 2 CAT CAV CONECT CAV 3 NAU NAW CAN CONECT NAW 3 CAV CAZ CAX CONECT CAZ 4 NAW CAY CBA HAZ CONECT CAY 4 CAZ HAY1 HAY2 HAY3 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT CAX 3 NAW NAO HAX CONECT CAN 3 CAV NAO CAM CONECT NAO 2 CAX CAN CONECT NAL 2 CAT CAM CONECT CAM 3 CAN NAL NAJ CONECT NAJ 3 CAM CAD CBB CONECT CAD 4 NAJ CAB HAD1 HAD2 CONECT CAE 3 CAG CAB HAE CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAG CAF HAH CONECT CAF 3 CAH CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAD CAE CAC CONECT CBB 4 NAJ HBB1 HBB2 HBB3 CONECT HAP 1 OAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR 1 CAR CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAS 1 NAS CONECT HAZ 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAX 1 CAX CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB END HET RMC 55 HETSYN RMC N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO) HETSYN 2 RMC -9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL HETNAM RMC (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2 HETNAM 2 RMC -YL}AMINO)BUTAN-1-OL FORMUL RMC C20 H28 N6 O1 RESIDUE RMN 19 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C10 O8 H7 CONECT C10 3 C7 O11 O12 CONECT O8 2 C7 HO8 CONECT O11 1 C10 CONECT O12 2 C10 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT HO2 1 O12 END HET RMN 19 HETNAM RMN (R)-MANDELIC ACID FORMUL RMN C8 H8 O3 RESIDUE RMP 38 CONECT P 4 CMP OP1 O5' OP3 CONECT CMP 4 P HMP1 HMP2 HMP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HMP1 1 CMP CONECT HMP2 1 CMP CONECT HMP3 1 CMP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET RMP 38 HETNAM RMP 2'-DEOXY-ADENOSINE-5'-RP-MONOMETHYLPHOSPHONATE FORMUL RMP C11 H16 N5 O5 P1 RESIDUE RNA 38 CONECT C 3 C1 C3 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 O C16 CONECT O 2 C2 C3 CONECT C3 3 C O C4 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 S C15 C16 CONECT S 2 C5 C6 CONECT C6 3 S N N1 CONECT N 3 C6 S1 HN CONECT S1 4 N C7 O14 O1 CONECT C7 3 S1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C10 H131 H132 H133 CONECT O14 1 S1 CONECT O1 1 S1 CONECT C15 3 C5 N1 O2 CONECT N1 2 C6 C15 CONECT O2 1 C15 CONECT C16 3 C2 C5 H16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN 1 N CONECT H16 1 C16 CONECT H1 1 C1 CONECT H 1 C CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET RNA 38 HETSYN RNA (Z)-4-METHYL-N-(5-((5-METHYLFURAN-2-YL)METHYLENE)-4-OXO HETSYN 2 RNA -4,5-DIHYDROTHIAZOL-2-YL)BENZENESULFONAMIDE HETNAM RNA 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO- HETNAM 2 RNA 4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE FORMUL RNA C16 H14 N2 O4 S2 RESIDUE RNG 32 CONECT O 1 C CONECT C 3 O CA H CONECT CA 4 C CH HA1 HA2 CONECT CH 4 CA CG N2 HH CONECT CG 4 CH CF HG1 HG2 CONECT CF 4 CG CE HF1 HF2 CONECT CE 4 CF N1 HE1 HE2 CONECT N1 3 CE C1 N2 CONECT C1 3 N1 O1 CD CONECT O1 1 C1 CONECT CD 4 C1 CC HD1 HD2 CONECT CC 4 CD CB HC1 HC2 CONECT CB 4 CC C2 HB1 HB2 CONECT C2 3 CB O2 N2 CONECT O2 1 C2 CONECT N2 3 CH N1 C2 CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HH 1 CH CONECT HG1 1 CG CONECT HG2 1 CG CONECT HF1 1 CF CONECT HF2 1 CF CONECT HE1 1 CE CONECT HE2 1 CE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HC1 1 CC CONECT HC2 1 CC CONECT HB1 1 CB CONECT HB2 1 CB END HET RNG 32 HETSYN RNG FUSED RING FRAGMENT OF INHIBITOR HETNAM RNG (6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1- HETNAM 2 RNG YL)-ACETALDEHYDE FRAGMENT FORMUL RNG C11 H16 N2 O3 RESIDUE RNO 19 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 O3 H7 CONECT C8 4 C7 O3 H81 H82 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT O3 2 C7 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET RNO 19 HETSYN RNO (2R)-2-(4-NITROPHENYL)OXIRANE HETNAM RNO (R)-PARA-NITROSTYRENE OXIDE FORMUL RNO C8 H7 N1 O3 RESIDUE RNP 38 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT O1 2 C1 C11 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 O2 C13 H12 CONECT O2 2 C12 HA CONECT C13 3 C12 N1 H13 CONECT N1 2 C13 C14 CONECT C14 4 N1 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HA 1 O2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET RNP 38 HETNAM RNP (1E,2R)-1-(ISOPROPYLIMINO)-3-(1-NAPHTHYLOXY)PROPAN-2-OL FORMUL RNP C16 H19 N1 O2 RESIDUE RNS 23 CONECT C1 3 C2 O1 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET RNS 23 HETNAM RNS L-RHAMNOSE FORMUL RNS C6 H12 O5 RESIDUE RNT 25 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET RNT 25 HETNAM RNT L-RHAMNITOL FORMUL RNT C6 H14 O5 RESIDUE RO0 78 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 N8 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C10 C11 CONECT C6 3 C2 C12 H6 CONECT C7 4 C3 C13 H71 H72 CONECT N8 2 C3 C10 CONECT C9 3 C4 C12 O14 CONECT C10 3 C5 N8 H10 CONECT C11 4 C5 N15 H111 H112 CONECT C12 3 C6 C9 O16 CONECT C13 3 C7 C17 C18 CONECT O14 2 C9 C19 CONECT N15 3 C11 C20 C21 CONECT O16 2 C12 C22 CONECT C17 3 C13 C23 H17 CONECT C18 3 C13 C24 H18 CONECT C19 4 O14 H191 H192 H193 CONECT C20 4 N15 C25 H201 H202 CONECT C21 4 N15 C26 H211 H212 CONECT C22 4 O16 H221 H222 H223 CONECT C23 3 C17 C27 O28 CONECT C24 3 C18 C27 H24 CONECT C25 4 C20 C29 H251 H252 CONECT C26 4 C21 C29 H261 H262 CONECT C27 3 C23 C24 O30 CONECT O28 2 C23 C31 CONECT C29 4 C25 C26 C32 H29 CONECT O30 2 C27 C33 CONECT C31 4 O28 H311 H312 H313 CONECT C32 3 C29 C34 C35 CONECT C33 4 O30 H331 H332 H333 CONECT C34 3 C32 C36 O37 CONECT C35 3 C32 C38 H35 CONECT C36 3 C34 C39 H36 CONECT O37 2 C34 C40 CONECT C38 3 C35 C39 H38 CONECT C39 3 C36 C38 H39 CONECT C40 4 O37 H401 H402 H403 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET RO0 78 HETSYN RO0 ISOQUINOLINE DERIVATIVE PA-082 HETNAM RO0 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYP HETNAM 2 RO0 HENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE FORMUL RO0 C33 H38 N2 O5 RESIDUE RO1 103 CONECT O6 1 S1 CONECT S1 4 O6 O5 C37 C29 CONECT O5 1 S1 CONECT C37 4 S1 H371 H372 H373 CONECT C29 4 S1 C33 C34 C26 CONECT C33 4 C29 H331 H332 H333 CONECT C34 4 C29 H341 H342 H343 CONECT C26 4 C29 N5 C24 H26 CONECT N5 3 C26 C32 HN5 CONECT C32 3 N5 O4 C36 CONECT O4 1 C32 CONECT C36 4 C32 O7 H361 H362 CONECT O7 2 C36 C1 CONECT C1 3 O7 C2 C5 CONECT C2 3 C1 C4 H2 CONECT C4 3 C2 C3 H4 CONECT C3 3 C4 N1 H3 CONECT N1 2 C3 C5 CONECT C5 3 C1 N1 H5 CONECT C24 3 C26 O3 N4 CONECT O3 1 C24 CONECT N4 3 C24 C15 HN4 CONECT C15 4 N4 C19 C12 H15 CONECT C19 4 C15 C25 H191 H192 CONECT C25 3 C19 C27 C28 CONECT C27 3 C25 C30 H27 CONECT C30 3 C27 C35 H30 CONECT C35 3 C30 C31 H35 CONECT C31 3 C35 C28 H31 CONECT C28 3 C25 C31 H28 CONECT C12 3 C15 O2 C8 CONECT O2 1 C12 CONECT C8 4 C12 N2 H81 H82 CONECT N2 3 C8 C6 C7 CONECT C6 4 N2 C10 C9 H6 CONECT C10 3 C6 O1 N3 CONECT O1 1 C10 CONECT N3 3 C10 C17 HN3 CONECT C17 4 N3 C23 C22 C21 CONECT C23 4 C17 H231 H232 H233 CONECT C22 4 C17 H221 H222 H223 CONECT C21 4 C17 H211 H212 H213 CONECT C9 4 C6 C13 H91 H92 CONECT C13 4 C9 C11 C16 H13 CONECT C11 4 C13 C14 C7 H11 CONECT C14 4 C11 C18 H141 H142 CONECT C7 4 N2 C11 H71 H72 CONECT C16 4 C13 C20 H161 H162 CONECT C20 4 C16 C18 H201 H202 CONECT C18 4 C14 C20 H181 H182 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H26 1 C26 CONECT HN5 1 N5 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H35 1 C35 CONECT H31 1 C31 CONECT H28 1 C28 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 END HET RO1 103 HETNAM RO1 (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFON HETNAM 2 RO1 YL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4- HETNAM 3 RO1 PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE FORMUL RO1 C37 H53 N5 O7 S1 RESIDUE RO2 55 CONECT C1 3 C3 C5 H1 CONECT C3 3 C1 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C2 H4 CONECT C2 3 C4 C6 C7 CONECT C6 3 C2 C5 H6 CONECT C5 3 C1 C6 H5 CONECT C7 3 C2 N1 N2 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 N2 C10 CONECT N2 2 C7 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 N3 N4 CONECT N3 2 C14 C15 CONECT C15 3 N3 C16 N7 CONECT C16 3 C15 N4 C17 CONECT N4 3 C14 C16 HN4 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N7 N5 CONECT N7 2 C15 C19 CONECT N5 3 C19 C21 C24 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 N6 H221 H222 CONECT N6 3 C22 C23 C25 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 N5 C23 H241 H242 CONECT C25 4 N6 H253 H252 H251 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN4 1 N4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H253 1 C25 CONECT H252 1 C25 CONECT H251 1 C25 END HET RO2 55 HETSYN RO2 META-OH(N) HOECHST HETNAM RO2 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRI HETNAM 2 RO2 DIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL FORMUL RO2 C24 H23 N7 O1 RESIDUE RO4 63 CONECT O1 1 C8 CONECT O3 1 C11 CONECT O4 1 C13 CONECT O29 1 C28 CONECT O30 2 C28 C31 CONECT O2 2 N6 HO2 CONECT N6 3 O2 C8 HN6 CONECT N7 3 C13 C14 HN7 CONECT N5 3 C11 C12 HN5 CONECT C8 3 O1 N6 C9 CONECT C11 3 O3 N5 C10 CONECT C13 3 O4 N7 C12 CONECT C28 3 O29 O30 C14 CONECT C10 4 C11 C9 C15 H10 CONECT C12 4 N5 C13 C19 H12 CONECT C14 4 N7 C28 C27 H14 CONECT C16 4 C15 C17 C18 H16 CONECT C20 4 C19 C21 C22 H20 CONECT C9 4 C8 C10 H91 H92 CONECT C31 4 O30 C32 H311 H312 CONECT C15 4 C10 C16 H151 H152 CONECT C19 4 C12 C20 H191 H192 CONECT C32 4 C31 H321 H322 H323 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C27 4 C14 H271 H272 H273 CONECT HO2 1 O2 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET RO4 63 HETNAM RO4 [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEU HETNAM 2 RO4 CINYL]-ALANINE ETHYL ESTER FORMUL RO4 C19 H35 N3 O6 RESIDUE ROB 24 CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HOP2 CONECT O3X 2 P' HOP3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2X CONECT HOP3 1 O3X END HET ROB 24 HETNAM ROB 1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE FORMUL ROB C5 H11 O7 P1 RESIDUE ROC 99 CONECT O1 1 C1 CONECT C1 3 O1 C2 N2 CONECT N1 2 C2 C10 CONECT C2 3 C1 N1 C3 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9R H81 CONECT C9R 3 C8 C10 H91 CONECT C10 3 N1 C5 C9R CONECT N2 3 C1 C11 HN21 CONECT C11 4 N2 C12 C13 H111 CONECT C12 3 C11 O2 N4 CONECT O2 1 C12 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 O3 N3 CONECT O3 1 C14 CONECT N3 3 C14 HN31 HN32 CONECT C15 4 O4 C16 C24 H151 CONECT O4 2 C15 HO41 CONECT C16 4 C15 N4 C17 H161 CONECT N4 3 C12 C16 HN41 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 C18 C21 H191 CONECT C20 3 C18 C22 H201 CONECT C21 3 C19 C23 H211 CONECT C22 3 C20 C23 H221 CONECT C23 3 C21 C22 H231 CONECT N5 3 C24 C25 C34 CONECT C24 4 C15 N5 H241 H242 CONECT C25 4 N5 C26 C27 H251 CONECT C26 3 C25 O5 N6 CONECT O5 1 C26 CONECT C27 4 C25 C28 H271 H272 CONECT C28 4 C27 C29 C33 H281 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C28 C32 C34 H331 CONECT C34 4 N5 C33 H341 H342 CONECT N6 3 C26 C35 HN61 CONECT C35 4 N6 C36 C37 C38 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 4 C35 H381 H382 H383 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9R CONECT HN21 1 N2 CONECT H111 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H151 1 C15 CONECT HO41 1 O4 CONECT H161 1 C16 CONECT HN41 1 N4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HN61 1 N6 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET ROC 99 HETSYN ROC SAQUINAVIR HETNAM ROC CIS-N-TERT-BUTYL-DECAHYDRO-2-[2(R)-HYDROXY-4-PHENYL-3(S HETNAM 2 ROC )-[[N-2-QUINOLYLCARBONYL-L-ASPARAGINYL]AMINO]BUTYL]-(4A HETNAM 3 ROC S)-ISOQUINOLINE-3(S)-CARBOXAMIDE FORMUL ROC C38 H50 N6 O5 RESIDUE ROF 40 CONECT O24 1 C8 CONECT C23 4 C22 C21 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C23 C22 C20 H21 CONECT C8 3 O24 C9 N7 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O15 C13 CONECT O15 2 C12 C16 CONECT C16 4 O15 F18 F17 H16 CONECT F18 1 C16 CONECT F17 1 C16 CONECT C13 3 C12 O19 C14 CONECT O19 2 C13 C20 CONECT C20 4 C21 O19 H201 H202 CONECT C14 3 C9 C13 H14 CONECT N7 3 C8 C6 HN7 CONECT C6 3 N7 C5 C1 CONECT C5 3 C6 CL26 C4 CONECT CL26 1 C5 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H2 CONECT C1 3 C6 C2 CL25 CONECT CL25 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H14 1 C14 CONECT HN7 1 N7 CONECT H4 1 C4 CONECT H2 1 C2 END HET ROF 40 HETSYN ROF ROFLUMILAST HETNAM ROF 3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-( HETNAM 2 ROF DIFLUOROMETHOXY)BENZAMIDE FORMUL ROF C17 H14 Cl2 F2 N2 O3 RESIDUE ROI 26 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 O9 CONECT C7 4 C6 C16 C15 N8 CONECT C16 4 C7 H161 H162 H163 CONECT C15 4 C7 H151 H152 H153 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT O9 2 C6 HO9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN8 1 N8 CONECT HO9 1 O9 END HET ROI 26 HETNAM ROI 7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN FORMUL ROI C8 H11 N5 O2 RESIDUE ROL 41 CONECT C5 3 C6 C10 C3 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 O3 CONECT C8 3 C7 C9 O2 CONECT C9 3 C8 C10 H91 CONECT C10 3 C5 C9 H101 CONECT C3 4 C5 C2 C4 H31 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C4 H1 CONECT C4 4 C3 N1 H41 H42 CONECT O3 2 C7 C11 CONECT C11 4 O3 C15 C12 H111 CONECT C15 4 C11 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C11 C13 H121 H122 CONECT O2 2 C8 C16 CONECT C16 4 O2 H161 H162 H163 CONECT H61 1 C6 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H31 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H111 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET ROL 41 HETSYN ROL (4R)-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-PYRROLIDINO HETSYN 2 ROL NE HETNAM ROL ROLIPRAM FORMUL ROL C16 H21 N1 O3 RESIDUE ROM 105 CONECT C1' 4 C2' O5' O9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' N4' H4' CONECT C5' 4 C4' O5' C6D C6B CONECT O5' 2 C1' C5' CONECT O2' 2 C2' H2'2 CONECT O3' 2 C3' H3'2 CONECT N4' 3 C4' C4D C4B CONECT C6D 4 C5' H6B1 H6B3 H6B2 CONECT O9 2 C1' C9 CONECT C6B 4 C5' H6A1 H6A3 H6A2 CONECT C4D 4 N4' H4B1 H4B3 H4B2 CONECT C4B 4 N4' H4A1 H4A3 H4A2 CONECT C'8 3 C'7 C'9 H'8 CONECT C'7 3 C'8 C'6 O'7 CONECT C'6 3 C'7 C'5 H'6 CONECT C'5 3 C'6 C15 O'4 CONECT C15 3 C'5 C'9 N'1 CONECT C'9 3 C'8 C15 C1A CONECT O'7 2 C'7 C7X CONECT C1A 3 C'9 O13 O11 CONECT O'4 2 C'5 C'3 CONECT C'3 3 O'4 C'2 C1B CONECT C'2 3 C'3 N'1 O'2 CONECT N'1 3 C15 C'2 H'1 CONECT C1B 3 C'3 H3A1 H3A2 CONECT O'2 1 C'2 CONECT O13 2 C1A C13 CONECT C7X 4 O'7 H7A1 H7A3 H7A2 CONECT O11 1 C1A CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C7 C1 CONECT C7 3 C2 C6 C8 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C13 CONECT C1 3 C2 C12 C9 CONECT C12 3 C1 C11 H12 CONECT C9 4 O9 C1 C8 C10 CONECT C8 4 C7 C9 O25 H8 CONECT C13 4 O13 C4 C14 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C14 4 C13 O15 H142 H141 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 O16 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 N18 H18 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 CL21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 O23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C18 C20 C24 CONECT O25 2 C8 C22 CONECT N18 4 C18 H183 H182 H184 CONECT O23 2 C23 H232 CONECT CL21 1 C21 CONECT O16 1 C16 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H2'2 1 O2' CONECT H3'2 1 O3' CONECT H6B1 1 C6D CONECT H6B3 1 C6D CONECT H6B2 1 C6D CONECT H6A1 1 C6B CONECT H6A3 1 C6B CONECT H6A2 1 C6B CONECT H4B1 1 C4D CONECT H4B3 1 C4D CONECT H4B2 1 C4D CONECT H4A1 1 C4B CONECT H4A3 1 C4B CONECT H4A2 1 C4B CONECT H'8 1 C'8 CONECT H'6 1 C'6 CONECT H'1 1 N'1 CONECT H3A1 1 C1B CONECT H3A2 1 C1B CONECT H7A1 1 C7X CONECT H7A3 1 C7X CONECT H7A2 1 C7X CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H183 1 N18 CONECT H182 1 N18 CONECT H184 1 N18 CONECT H232 1 O23 END HET ROM 105 HETNAM ROM C-1027 AROMATIZED CHROMOPHORE FORMUL ROM C43 H45 Cl1 N3 O13 1+ RESIDUE RON 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT C 3 CA O OXT CONECT CD 4 CG HD1 HD2 HD3 CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET RON 19 HETNAM RON NORVALINE FORMUL RON C5 H11 N1 O2 RESIDUE ROP 12 CONECT CA 4 CB HCA1 HCA2 HCA3 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HND1 HND2 CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCA3 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HND1 1 ND2 CONECT HND2 1 ND2 END HET ROP 12 HETNAM ROP PROPIONAMIDE FORMUL ROP C3 H7 N1 O1 RESIDUE ROS 49 CONECT C1 3 C2 C13 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N2 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 C14 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N1 3 C1 C20 C21 CONECT C20 4 N1 H201 H202 H203 CONECT C21 4 N1 H211 H212 H213 CONECT N2 3 C6 C22 C23 CONECT C22 4 N2 H221 H222 H223 CONECT C23 4 N2 H231 H232 H233 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET ROS 49 HETSYN ROS (6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-A HETSYN 2 ROS MMONIUM HETNAM ROS N,N'-TETRAMETHYL-ROSAMINE FORMUL ROS C23 H23 N2 O1 1+ RESIDUE ROX 134 CONECT C10 4 C11 C9 C34 H10 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C11 C13 C35 O12 CONECT C13 4 C12 O2 C36 H13 CONECT O2 2 C13 C1 CONECT C2 4 C3 C1 C30 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C31 H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 C7 C32 O10 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C33 H8 CONECT C9 3 C10 C8 N2 CONECT N2 2 C9 O13 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT O3 2 C3 C14 CONECT O7 2 C5 C22 CONECT C34 4 C10 H341 H342 H343 CONECT C33 4 C8 H331 H332 H333 CONECT C35 4 C12 H351 H352 H353 CONECT O11 2 C11 HO11 CONECT O12 2 C12 HO12 CONECT C36 4 C13 C37 H361 H362 CONECT C30 4 C2 H301 H302 H303 CONECT C32 4 C6 H321 H322 H323 CONECT O10 2 C6 HO10 CONECT C22 4 O7 C23 O9 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 N1 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C23 HO8 CONECT C28 4 N1 H281 H282 H283 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O5 C19 CONECT C17 4 C16 C18 O6 H17 CONECT C18 4 C17 O4 C21 H18 CONECT O4 2 C14 C18 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT C20 4 O5 H201 H202 H203 CONECT C29 4 N1 H291 H292 H293 CONECT C21 4 C18 H211 H212 H213 CONECT C37 4 C36 H371 H372 H373 CONECT C31 4 C4 H311 H312 H313 CONECT C19 4 C16 H191 H192 H193 CONECT C38 4 O13 O14 H381 H382 CONECT C39 4 C40 O14 H391 H392 CONECT C40 4 C39 O15 H401 H402 CONECT C41 4 O15 H411 H412 H413 CONECT O13 2 N2 C38 CONECT O14 2 C38 C39 CONECT O15 2 C40 C41 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO10 1 O10 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO8 1 O8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO6 1 O6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET ROX 134 HETNAM ROX ROXITHROMYCIN FORMUL ROX C41 H76 N2 O15 RESIDUE RP1 34 CONECT P 4 S1P O2P O5' O3' CONECT S1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET RP1 34 HETSYN RP1 RP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE HETNAM RP1 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D HETNAM 2 RP1 ][1,3,2]DIOXAPHOSPHININE-2,7-DIOL FORMUL RP1 C10 H12 N5 O5 P1 S1 RESIDUE RP4 43 CONECT O3 1 C2 CONECT C2 3 O3 O1 C4 CONECT O1 2 C2 H1 CONECT C4 4 C2 O5 C12 C6 CONECT O5 2 C4 H5 CONECT C12 4 C4 C10 H121 H122 CONECT C10 4 C12 O11 C8 H10 CONECT O11 2 C10 H11 CONECT C8 4 C10 O9 C7 H8 CONECT O9 2 C8 H9 CONECT C7 3 C8 C6 C13 CONECT C6 3 C4 C7 H6 CONECT C13 3 C7 C25 C14 CONECT C25 3 C13 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C15 H23 CONECT C15 3 C23 C14 S16 CONECT C14 3 C13 C15 H14 CONECT S16 2 C15 C17 CONECT C17 3 S16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H1 1 O1 CONECT H5 1 O5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H8 1 C8 CONECT H9 1 O9 CONECT H6 1 C6 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET RP4 43 HETNAM RP4 (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYC HETNAM 2 RP4 LOHEX-2-ENE-1-CARBOXYLIC ACID FORMUL RP4 C19 H18 O5 S1 RESIDUE RP5 25 CONECT C1' 4 O1' C2' O1 H1' CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HO' CONECT O3X 2 P' HOA CONECT O1 2 C1' H1 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO' 1 O2X CONECT HOA 1 O3X CONECT H1 1 O1 END HET RP5 25 HETSYN RP5 [(2R,3S,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]MET HETSYN 2 RP5 HYL DIHYDROGEN PHOSPHATE HETNAM RP5 RIBOSE-5-PHOSPHATE, PYRANOSE FORM FORMUL RP5 C5 H11 O8 P1 RESIDUE RPA 119 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' C1 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT C1 4 O1' CM1 CM2 C2 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 CM3 C6 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CM4 C10 CONECT CM4 4 C9 HM41 HM42 HM43 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CM5 C14 CONECT CM5 4 C13 HM51 HM52 HM53 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CM6 C19 CONECT CM6 4 C18 O11 HM62 HM63 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CM7 C23 CONECT CM7 4 C22 HM71 HM72 HM73 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 HM81 HM82 HM83 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CM9 CM0 CONECT CM9 4 C30 HM91 HM92 HM93 CONECT CM0 4 C30 HM01 HM02 HM03 CONECT O11 2 CM6 HM61 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT HM01 1 CM0 CONECT HM02 1 CM0 CONECT HM03 1 CM0 CONECT HM61 1 O11 END HET RPA 119 HETNAM RPA RHODOPINAL GLUCOSIDE FORMUL RPA C46 H66 O7 RESIDUE RPD 52 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT P 4 O1P O2P O3P O5' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3 CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 C4 CONECT N1 3 C1' C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C5A CONECT C4 3 C1' N3 O4 CONECT O4 1 C4 CONECT C5A 4 N3 C6A H51 H52 CONECT C6A 4 C5A C7A H61 H62 CONECT C7A 4 C6A C8A H71 H72 CONECT C8A 4 C7A C9A NAA H81 CONECT C9A 3 C8A OJA OKA CONECT OJA 2 C9A H91 CONECT OKA 1 C9A CONECT NAA 3 C8A OAA CBA CONECT OAA 2 NAA H10 CONECT CBA 4 NAA OBA H111 H112 CONECT OBA 2 CBA H11 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4 1 C4' CONECT H3 1 C3' CONECT HO3' 1 O3' CONECT H2 1 C2' CONECT HO2' 1 O2' CONECT HN1 1 N1 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H61 1 C6A CONECT H62 1 C6A CONECT H71 1 C7A CONECT H72 1 C7A CONECT H81 1 C8A CONECT H91 1 OJA CONECT H10 1 OAA CONECT H111 1 CBA CONECT H112 1 CBA CONECT H11 1 OBA END HET RPD 52 HETSYN RPD [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO HETSYN 2 RPD -BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMET HETSYN 3 RPD HYL] PHOSPHATE HETNAM RPD (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE FORMUL RPD C13 H22 N3 O13 P1 RESIDUE RPF 76 CONECT C1 4 O1 H1C1 H1C2 H1C3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 H4C1 H4C2 CONECT O2 2 C4 C33 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C10 C14 O6 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 C36 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C20 4 C21 N3 C24 H20 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 H2 CONECT C22 4 N2 C23 H221 H222 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 H241 H242 CONECT O6 2 C9 C24 CONECT C25 3 C26 C30 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O7 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O2 C32 H331 H332 CONECT C34 4 C35 C36 H341 H342 CONECT C35 4 C34 N1 H351 H352 CONECT N1 3 C11 C35 H1 CONECT C36 4 C12 C34 H361 H362 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H1 1 N1 CONECT H361 1 C36 CONECT H362 1 C36 END HET RPF 76 HETNAM RPF 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,, HETNAM 2 RPF 3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE FORMUL RPF C31 H37 N3 O5 RESIDUE RPH 27 CONECT O2 1 C7 CONECT OH2 2 C13 HO2 CONECT N5 3 C8 C15 HN5 CONECT C7 3 O2 C8 H7 CONECT C8 4 N5 C7 C9 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 OH2 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N5 C10 C14 H15 CONECT HO2 1 OH2 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 END HET RPH 27 HETNAM RPH 6-HYDROXO-OCTAHYDRO-INDOLE-2-CARBALDEHYDE FORMUL RPH C9 H15 N1 O2 RESIDUE RPL 52 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT P 4 O1P O2P O3P O5' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3 CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 C4 CONECT N1 3 C1' C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C5A CONECT C4 3 C1' N3 O4 CONECT O4 1 C4 CONECT C5A 4 N3 C6A H51 H52 CONECT C6A 4 C5A C7A H61 H62 CONECT C7A 4 C6A C8A H71 H72 CONECT C8A 4 C7A C9A NAA H81 CONECT C9A 3 C8A OJA OKA CONECT OJA 2 C9A H91 CONECT OKA 1 C9A CONECT NAA 3 C8A OAA CBA CONECT OAA 2 NAA H10 CONECT CBA 4 NAA OBA H111 H112 CONECT OBA 2 CBA H11 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4 1 C4' CONECT H3 1 C3' CONECT HO3' 1 O3' CONECT H2 1 C2' CONECT HO2' 1 O2' CONECT HN1 1 N1 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H61 1 C6A CONECT H62 1 C6A CONECT H71 1 C7A CONECT H72 1 C7A CONECT H81 1 C8A CONECT H91 1 OJA CONECT H10 1 OAA CONECT H111 1 CBA CONECT H112 1 CBA CONECT H11 1 OBA END HET RPL 52 HETSYN RPL [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO HETSYN 2 RPL -BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMET HETSYN 3 RPL HYL] PHOSPHATE HETNAM RPL (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE FORMUL RPL C13 H22 N3 O13 P1 RESIDUE RPN 23 CONECT C1 4 C2 N5 HC11 HC12 CONECT C2 4 C1 O3 C4 HC2 CONECT O3 2 C2 H03 CONECT C4 3 C2 C8 C12 CONECT N5 2 C1 N6 CONECT N6 2 N5 N7 CONECT N7 1 N6 CONECT C8 3 C4 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 N13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C11 H12 CONECT N13 3 C10 O14 O15 CONECT O14 1 N13 CONECT O15 1 N13 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT H03 1 O3 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET RPN 23 HETNAM RPN (R)-1-PARA-NITRO-PHENYL-2-AZIDO-ETHANOL FORMUL RPN C8 H8 N4 O3 RESIDUE RPP 34 CONECT I 1 C7 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT C7 4 I C5 N8 H7 CONECT N8 3 C7 N9 HN8 CONECT N9 3 C4 N8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO'2 CONECT O3' 2 C3' HO'3 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO'5 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO'2 1 O2' CONECT HO'3 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO'5 1 O5' END HET RPP 34 HETNAM RPP 2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PY HETNAM 2 RPP RIMIDIN-4-YLAMINE FORMUL RPP C10 H14 I1 N5 O4 RESIDUE RPR 64 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 C21 CONECT C7 3 C8 C12 H71 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C2 C10 C12 CONECT C12 3 C7 C11 H121 CONECT C13 3 C8 N14 O33 CONECT N14 3 C13 C15 H141 CONECT C15 4 N14 C16 C17 H151 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 C18 C20 H171 CONECT C18 3 C17 O19 O32 CONECT O19 2 C18 C34 CONECT C20 4 C17 C28 H201 H202 CONECT C21 4 C6 N22 H211 H212 CONECT N22 3 C21 H221 H222 CONECT C23 3 C24 C28 H231 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C20 C23 C27 CONECT C29 3 C24 N30 N31 CONECT N30 3 C29 H301 H302 CONECT N31 2 C29 H311 CONECT O32 1 C18 CONECT O33 1 C13 CONECT C34 4 O19 H341 H342 H343 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H141 1 N14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H311 1 N31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET RPR 64 HETSYN RPR RPR128515 HETNAM RPR 3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CAR HETNAM 2 RPR BAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER FORMUL RPR C27 H30 N4 O3 RESIDUE RPT 127 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 C43 CONECT C4 3 C3 C10 O12 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 C31 H20 CONECT C21 4 C20 C22 O10 H21 CONECT C22 4 C21 C23 C32 H22 CONECT C23 4 C22 C24 O9 H23 CONECT C24 4 C23 C25 C33 H24 CONECT C25 4 C24 C26 O7 H25 CONECT C26 4 C25 C27 C34 H26 CONECT C27 4 C26 C28 O6 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 O5 H29 CONECT C30 4 C16 H301 H302 H303 CONECT C31 4 C20 H311 H312 H313 CONECT C32 4 C22 H321 H322 H323 CONECT C33 4 C24 H331 H332 H333 CONECT C34 4 C26 H341 H342 H343 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 O6 H371 H372 H373 CONECT C38 4 C44 C45 N4 H38 CONECT C39 4 C40 N4 H391 H392 CONECT C40 4 C39 N3 H401 H402 CONECT C41 4 C42 N3 H411 H412 CONECT C42 4 C41 N4 H421 H422 CONECT C43 3 C3 N2 H43 CONECT C44 4 C38 C46 H441 H442 CONECT C45 4 C38 C47 H451 H452 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C45 C46 H471 H472 CONECT N1 3 C2 C15 HN1 CONECT N2 2 C43 N3 CONECT N3 3 C40 C41 N2 CONECT N4 3 C38 C39 C42 CONECT O1 2 C1 HO1 CONECT O2 2 C8 HO2 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 HO9 CONECT O10 2 C21 H10 CONECT O11 1 C15 CONECT O12 2 C4 H12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H10 1 O10 CONECT H12 1 O12 END HET RPT 127 HETSYN RPT (2R,16S,17R,18R,19R,20S,21S,22S,23S)-8-{[(4-CYCLOPENTYL HETSYN 2 RPT PIPERAZIN-1-YL)IMINO]METHYL}-5,6,9,17,19-PENTAHYDROXY-2 HETSYN 3 RPT 3-METHOXY-2,4,12,16,18,20,22-HEPTAMETHYL-1,11-DIOXO-1,2 HETSYN 4 RPT -DIHYDRO-2,7-(EPOXYPENTADECA[1,11,13]TRIENOIMINO)NAPHTH HETSYN 5 RPT O[2,1-B]FURAN-21-YL ACETATE; 3-(((4-CYCLOPENTYL-1-PIPER HETSYN 6 RPT AZINYL)IMINO)METHYL)RIFAMYCIN HETNAM RPT RIFAPENTINE FORMUL RPT C47 H64 N4 O12 RESIDUE RPX 143 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 C34 CONECT O2 1 C1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32 CONECT C4 4 C3 C5 H41A H42A CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C8 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 O5 O6 C11 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT C11 4 C10 C12 C43 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 O5 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 O7 C17 H16 CONECT O7 2 C16 C50 CONECT C17 3 C16 C18 C44 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 C24 C45 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C46 H25 CONECT C26 3 C25 O8 C27 CONECT O8 1 C26 CONECT C27 4 C26 O9 C28 H27 CONECT O9 2 C27 C51 CONECT C28 4 C27 O10 C29 H28 CONECT O10 2 C28 HO1 CONECT C29 4 C28 C30 C47 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 C48 H31 CONECT C32 3 C31 O11 C33 CONECT O11 1 C32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 O1 C33 C35 H34 CONECT C35 4 C34 C36 C49 H35 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 O12 C40 CONECT O12 2 C39 C52 CONECT C40 3 C39 O13 C41 CONECT O13 2 C40 HO3 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT C43 4 C11 H431 H432 H433 CONECT C44 4 C17 H441 H442 H443 CONECT C45 4 C23 H451 H452 H453 CONECT C46 4 C25 H461 H462 H463 CONECT C47 4 C29 H471 H472 H473 CONECT C48 4 C31 H481 H482 H483 CONECT C49 4 C35 H491 H492 H493 CONECT C50 4 O7 C53 H501 H502 CONECT C51 4 O9 H511 H512 H513 CONECT C52 4 O12 H521 H522 H523 CONECT C53 4 C50 H531 H532 H533 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H42A 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO1 1 O10 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT HO3 1 O13 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET RPX 143 HETSYN RPX RAPX HETNAM RPX C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG FORMUL RPX C52 H77 N1 O13 RESIDUE RQ3 48 CONECT C1 3 O2 O3 C4 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 4 C1 C5 C6 O7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C12 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C13 C14 CONECT C12 3 C8 C13 H121 CONECT C13 3 C11 C12 H131 CONECT C14 4 C11 C15 H141 H142 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 H171 CONECT C18 3 N17 C19 C22 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 C23 H211 CONECT C22 3 C18 C23 H221 CONECT C23 3 C21 C22 C25 CONECT C24 4 C20 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT HO2 1 O2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 N17 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET RQ3 48 HETNAM RQ3 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2 HETNAM 2 RQ3 -METHYLPROPIONIC ACID FORMUL RQ3 C20 H23 N1 O4 RESIDUE RR1 56 CONECT O89 2 S85 H89 CONECT O90 1 S85 CONECT O92 1 S85 CONECT S85 4 O89 O90 O92 C10 CONECT C10 3 S85 C11 C4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C4 H14 CONECT C4 3 C10 C14 N1 CONECT C5 3 C3 C6 O28 CONECT C3 3 C5 C9 N2 CONECT C9 3 C3 C8 S35 CONECT C8 3 C9 C7 HC8 CONECT C7 3 C8 C6 C18 CONECT C6 3 C5 C7 C15 CONECT C15 3 C6 C16 N19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 S36 CONECT C18 3 C7 C17 H18 CONECT O28 2 C5 H28 CONECT O37 2 S36 H37 CONECT O38 1 S36 CONECT O41 1 S36 CONECT S36 4 C17 O37 O38 O41 CONECT O39 2 S35 H39 CONECT O40 1 S35 CONECT O42 1 S35 CONECT S35 4 C9 O39 O40 O42 CONECT N1 2 C4 N2 CONECT N2 2 C3 N1 CONECT N19 3 C15 C20 H19 CONECT C20 3 N19 N21 N25 CONECT N21 2 C20 C22 CONECT C22 3 N21 N23 NL2 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 NL1 CONECT N25 2 C20 C24 CONECT NL1 3 C24 HL11 HL12 CONECT NL2 3 C22 HL21 HL22 CONECT H89 1 O89 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HC8 1 C8 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H28 1 O28 CONECT H37 1 O37 CONECT H39 1 O39 CONECT H19 1 N19 CONECT HL11 1 NL1 CONECT HL12 1 NL1 CONECT HL21 1 NL2 CONECT HL22 1 NL2 END HET RR1 56 HETSYN RR1 REACTIVE RED 1 DYE HETNAM RR1 5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2 HETNAM 2 RR1 -SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID FORMUL RR1 C19 H16 N8 O10 S3 RESIDUE RR6 97 CONECT C60 3 C61 C54 O79 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 S81 CONECT C64 3 C63 C54 H64 CONECT C54 3 C60 C64 N52 CONECT O79 2 C60 H79 CONECT O82 1 S81 CONECT O83 2 S81 H83 CONECT O84 1 S81 CONECT S81 4 C63 O82 O83 O84 CONECT C55 3 C53 C56 O78 CONECT C53 3 C55 C59 N51 CONECT C59 3 C53 C58 S85 CONECT C58 3 C59 C57 H58 CONECT C57 3 C58 C56 C68 CONECT C56 3 C55 C57 C65 CONECT C65 3 C56 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C66 C68 N26 CONECT C68 3 C57 C67 S86 CONECT O78 2 C55 H78 CONECT O87 1 S86 CONECT O88 1 S86 CONECT O91 2 S86 H91 CONECT S86 4 C68 O87 O88 O91 CONECT O89 1 S85 CONECT O90 2 S85 H90 CONECT O92 1 S85 CONECT S85 4 C59 O89 O90 O92 CONECT N51 2 C53 N52 CONECT N52 2 C54 N51 CONECT C10 3 C11 C4 O29 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 S31 CONECT C14 3 C13 C4 H14 CONECT C4 3 C10 C14 N1 CONECT O29 2 C10 H29 CONECT O32 1 S31 CONECT O33 1 S31 CONECT O34 2 S31 H34 CONECT S31 4 C13 O32 O33 O34 CONECT C5 3 C3 C6 O28 CONECT C3 3 C5 C9 N2 CONECT C9 3 C3 C8 S35 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C18 CONECT C6 3 C5 C7 C15 CONECT C15 3 C6 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N19 CONECT C18 3 C7 C17 S36 CONECT O28 2 C5 H28 CONECT O37 2 S36 H37 CONECT O38 1 S36 CONECT O41 1 S36 CONECT S36 4 C18 O37 O38 O41 CONECT O39 2 S35 H39 CONECT O40 1 S35 CONECT O42 1 S35 CONECT S35 4 C9 O39 O40 O42 CONECT N1 2 C4 N2 CONECT N2 2 C3 N1 CONECT N19 3 C17 C20 H19 CONECT N26 3 C67 C22 H26 CONECT C20 3 N19 N21 N25 CONECT N21 2 C20 C22 CONECT C22 3 N26 N21 N23 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 H24 CONECT N25 2 C20 C24 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H79 1 O79 CONECT H83 1 O83 CONECT H58 1 C58 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H78 1 O78 CONECT H91 1 O91 CONECT H90 1 O90 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H29 1 O29 CONECT H34 1 O34 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H28 1 O28 CONECT H37 1 O37 CONECT H39 1 O39 CONECT H19 1 N19 CONECT H26 1 N26 CONECT H24 1 C24 END HET RR6 97 HETSYN RR6 AZO-DYE RR6 HAPTEN HETNAM RR6 3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO-PHENY HETNAM 2 RR6 LAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN-2-YLAM HETNAM 3 RR6 INO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE-1,8-DIS HETNAM 4 RR6 ULFONIC ACID FORMUL RR6 C35 H25 N9 O22 S6 RESIDUE RRC 52 CONECT OAP 2 CAQ HAP CONECT CAQ 4 OAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAK NAS HAR CONECT CAK 4 CAR CAI HAK1 HAK2 CONECT CAI 4 CAK HAI1 HAI2 HAI3 CONECT NAS 3 CAR CAT HAS CONECT CAT 3 NAS NAU NAL CONECT NAU 2 CAT CAV CONECT CAV 3 NAU NAW CAN CONECT NAW 3 CAV CAZ CAX CONECT CAZ 4 NAW CAY CBA HAZ CONECT CAY 4 CAZ HAY1 HAY2 HAY3 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT CAX 3 NAW NAO HAX CONECT CAN 3 CAV NAO CAM CONECT NAO 2 CAX CAN CONECT NAL 2 CAT CAM CONECT CAM 3 CAN NAL NAJ CONECT NAJ 3 CAM CAD HAJ CONECT CAD 4 NAJ CAE HAD1 HAD2 CONECT CAE 3 CAD CAG CAB CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAG CAF HAH CONECT CAF 3 CAH CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAE CAC HAB CONECT HAP 1 OAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR 1 CAR CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAS 1 NAS CONECT HAZ 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAX 1 CAX CONECT HAJ 1 NAJ CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB END HET RRC 52 HETNAM RRC R-ROSCOVITINE FORMUL RRC C19 H26 N6 O1 RESIDUE RRP 49 CONECT N29 2 C28 H29 CONECT C28 3 N29 N30 C27 CONECT N30 3 C28 H301 H302 CONECT C27 3 C28 C26 C25 CONECT C26 3 C27 C24 H26 CONECT C24 3 C26 C22 C21 CONECT C22 3 C24 C23 H22 CONECT C23 3 C22 C25 H23 CONECT C25 3 C27 C23 H25 CONECT C21 4 C24 N2 H211 H212 CONECT N2 3 C21 C8 C2 CONECT C8 3 N2 O1 C4 CONECT O1 1 C8 CONECT C4 4 C8 N1 H41 H42 CONECT N1 3 C4 C7 S4 CONECT C7 4 N1 C2 H71 H72 CONECT C2 4 N2 C7 H21 H22A CONECT S4 4 N1 O8 O9 C1 CONECT O8 1 S4 CONECT O9 1 S4 CONECT C1 3 S4 C3 S2 CONECT C3 3 C1 C6 H3 CONECT C6 3 C3 C5 C11 CONECT C5 3 C6 S2 C10 CONECT S2 2 C1 C5 CONECT C10 3 C5 C14 H10 CONECT C14 3 C10 CL C15 CONECT CL 1 C14 CONECT C15 3 C14 C11 H15 CONECT C11 3 C6 C15 H11 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H11 1 C11 END HET RRP 49 HETNAM RRP 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPER HETNAM 2 RRP AZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE FORMUL RRP C20 H19 Cl1 N4 O3 S2 RESIDUE RRR 45 CONECT N10 3 C4 C11 H10 CONECT C4 3 N10 C5 C3 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C12 3 C5 C11 H12 CONECT C11 3 N10 C12 C13 CONECT C13 4 C11 N14 H131 H132 CONECT N14 3 C13 C17 C21 CONECT C17 3 N14 O44 C18 CONECT O44 1 C17 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 S28 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 N14 C20 H211 H212 CONECT S28 4 N19 O37 O45 C29 CONECT O37 1 S28 CONECT O45 1 S28 CONECT C29 3 S28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C35 S32 CONECT C35 3 C31 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 CL36 S32 CONECT CL36 1 C33 CONECT S32 2 C31 C33 CONECT H10 1 N10 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H35 1 C35 CONECT H34 1 C34 END HET RRR 45 HETNAM RRR 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYR HETNAM 2 RRR ROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE FORMUL RRR C18 H17 Cl1 N4 O3 S2 RESIDUE RRS 69 CONECT C1 3 O2 N1 C2 CONECT O2 1 C1 CONECT N1 3 C1 O1 HN1 CONECT O1 2 N1 HO1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C17 H5 CONECT C6 3 C5 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT N4 3 C12 C19 C21 CONECT C13 4 C3 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C5 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 N4 C18 H19 CONECT C20 3 C18 C21 C22 CONECT C21 3 N4 C20 C23 CONECT C22 3 C20 C24 H22 CONECT C23 3 C21 C25 H23 CONECT C24 3 C22 C25 H24 CONECT C25 3 C23 C24 H25 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET RRS 69 HETNAM RRS N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6 HETNAM 2 RRS .1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCI HETNAM 3 RRS NAMIDE FORMUL RRS C25 H36 N4 O4 RESIDUE RRT 32 CONECT SG 2 CB2 HSG CONECT CB2 4 SG CA1 HB21 HB22 CONECT CA1 4 CB2 CB1 N HA1 CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 3 O1 N CA2 CONECT O1 1 C1 CONECT N 3 CA1 C1 H CONECT CA2 4 C1 C2 HA21 HA22 CONECT C2 3 CA2 O2 O3 CONECT O2 2 C2 HO2 CONECT O3 1 C2 CONECT HSG 1 SG CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H 1 N CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HO2 1 O2 END HET RRT 32 HETSYN RRT 3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-OXOPROPANOIC HETSYN 2 RRT ACID HETNAM RRT (R)-RETRO-THIORPHAN FORMUL RRT C12 H15 N1 O3 S1 RESIDUE RS1 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O11 CONECT C6 3 C1 C5 H6 CONECT O11 2 C5 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S22 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT S22 4 C15 O23 O24 C25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT C25 4 S22 C26 H251 H252 CONECT C26 4 C25 C29 C33 C40 CONECT C29 4 C26 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C26 C32 H331 H332 CONECT C40 3 C26 N41 O42 CONECT N41 3 C40 O43 HN CONECT O42 1 C40 CONECT O43 2 N41 HO CONECT CL2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN 1 N41 CONECT HO 1 O43 END HET RS1 48 HETNAM RS1 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYD HETNAM 2 RS1 RO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE FORMUL RS1 C19 H20 Cl1 N1 O6 S1 RESIDUE RS2 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O12 CONECT C6 3 C1 C5 H6 CONECT O12 2 C5 C13 CONECT C13 3 O12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 S23 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S23 4 C16 C24 O25 O26 CONECT C24 4 S23 C27 C36 C40 CONECT O25 1 S23 CONECT O26 1 S23 CONECT C27 4 C24 C28 H271 H272 CONECT C28 3 C27 O31 N32 CONECT O31 1 C28 CONECT N32 3 C28 O33 HNW CONECT O33 2 N32 HOX CONECT C36 4 C24 C37 H361 H362 CONECT C37 4 C36 O38 H371 H372 CONECT O38 2 C37 C39 CONECT C39 4 O38 C40 H391 H392 CONECT C40 4 C24 C39 H401 H402 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HNW 1 N32 CONECT HOX 1 O33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 END HET RS2 48 HETNAM RS2 N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-P HETNAM 2 RS2 YRAN-4-YL]-ACETAMIDE FORMUL RS2 C19 H21 N1 O6 S1 RESIDUE RS7 39 CONECT C1 3 O19 O18 C2 CONECT O19 1 C1 CONECT O18 2 C1 HO18 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 2 C9 C11 CONECT C11 2 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT HO18 1 O18 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET RS7 39 HETNAM RS7 (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID FORMUL RS7 C17 H20 O2 RESIDUE RSA 26 CONECT C13 2 C12 H13 CONECT C12 2 C13 C11 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C9 H10 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H9 1 C9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET RSA 26 HETNAM RSA N-PROPARGYL-1(S)-AMINOINDAN FORMUL RSA C12 H13 N1 RESIDUE RSD 150 CONECT O7 2 C7 C8 CONECT O1 2 C1 H1 CONECT O4 2 C4 H42 CONECT O5 2 C2 C5 CONECT O2 2 C2 C9 CONECT O12 2 C12 C14 CONECT O9 2 C12 C40 CONECT O52 1 N10 CONECT O53 1 N10 CONECT O16 2 C16 C32 CONECT O24 1 C24 CONECT O22 1 C22 CONECT O28 2 C28 H28 CONECT O23 2 C23 C32 CONECT O35 2 C35 C41 CONECT O36 2 C36 H36 CONECT O33 2 C33 H332 CONECT O50 2 C50 C51 CONECT O44 2 C44 H44 CONECT O47 2 C47 H472 CONECT O45 2 C45 C48 CONECT O31 2 C31 C45 CONECT N10 3 O52 O53 C10 CONECT N39 4 C39 C42 C43 H392 CONECT C1 4 O1 C3 C4 C7 CONECT C2 4 O5 O2 C7 H2 CONECT C3 4 C1 H31A H32A H33 CONECT C4 4 O4 C1 C5 H41 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 O7 C1 C2 H7 CONECT C8 4 O7 H81 H82 H83 CONECT C9 4 O2 C10 C14 H9 CONECT C10 4 N10 C9 C11 C13 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 O12 O9 C11 H12 CONECT C13 4 C10 H131 H132 H133 CONECT C14 4 O12 C9 C15 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 O16 C18 C19 CONECT C17 3 C20 C21 H17 CONECT C18 3 C16 C21 C22 CONECT C19 4 C16 C20 C23 H119 CONECT C20 3 C17 C19 H20 CONECT C21 4 C17 C18 C24 H221 CONECT C22 3 O22 C18 C25 CONECT C23 4 O23 C19 C34 C40 CONECT C24 3 O24 C21 C27 CONECT C25 3 C22 C27 C28 CONECT C26 3 C29 C30 C37 CONECT C27 3 C24 C25 C30 CONECT C28 4 O28 C25 C29 H228 CONECT C29 3 C26 C28 C31 CONECT C30 4 C26 C27 H30 H301 CONECT C31 4 O31 C29 C35 H31 CONECT C32 4 O16 O23 C33 H32 CONECT C33 4 O33 C32 C39 H331 CONECT C34 4 C23 H341 H342 H343 CONECT C35 4 O35 C31 C36 H35 CONECT C36 4 O36 C35 C37 C38 CONECT C37 4 C26 C36 H371 H372 CONECT C38 4 C36 H381 H382 H383 CONECT C39 4 N39 C33 C40 H391 CONECT C40 4 O9 C23 C39 H40 CONECT C41 4 O35 H411 H412 H413 CONECT C42 4 N39 H421 H422 H423 CONECT C43 4 N39 H431 H432 H433 CONECT C44 4 O44 C46 C47 C50 CONECT C45 4 O45 O31 C50 H45 CONECT C46 4 C44 H461 H462 H463 CONECT C47 4 O47 C44 C48 H471 CONECT C48 4 O45 C47 C49 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 O50 C44 C45 H50 CONECT C51 4 O50 H511 H512 H513 CONECT H1 1 O1 CONECT H42 1 O4 CONECT H28 1 O28 CONECT H36 1 O36 CONECT H332 1 O33 CONECT H44 1 O44 CONECT H472 1 O47 CONECT H392 1 N39 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H17 1 C17 CONECT H119 1 C19 CONECT H20 1 C20 CONECT H221 1 C21 CONECT H228 1 C28 CONECT H30 1 C30 CONECT H301 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H50 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET RSD 150 HETNAM RSD RESPINOMYCIN D FORMUL RSD C51 H75 N2 O22 1+ RESIDUE RSH 24 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 H1 CONECT C2 4 C1 C3 OT H2C1 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HB CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT OT 2 C2 HT CONECT H1 1 O1 CONECT H2C1 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HT 1 OT END HET RSH 24 HETSYN RSH D-2-KETO-3-DEOXYGALACTONATE HETNAM RSH 3-DEOXY-D-LYXO-HEXONIC ACID FORMUL RSH C6 H12 O6 RESIDUE RSO 17 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C12 4 C4 C13 O14 H12 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C12 C13 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET RSO 17 HETNAM RSO R-STYRENE OXIDE FORMUL RSO C8 H8 O1 RESIDUE RSS 67 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C17 H5 CONECT C6 3 C5 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT N4 3 C12 C19 C21 CONECT C13 4 C3 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C5 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 N4 C18 H19 CONECT C20 3 C18 C21 C22 CONECT C21 3 N4 C20 C23 CONECT C22 3 C20 C24 H22 CONECT C23 3 C21 C25 H23 CONECT C24 3 C22 C25 H24 CONECT C25 3 C23 C24 H25 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET RSS 67 HETNAM RSS 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONA HETNAM 2 RSS DECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC A HETNAM 3 RSS CID FORMUL RSS C25 H35 N3 O4 RESIDUE RT 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET RT 37 HETNAM RT RIBOSYLTHYMINE-5'-MONOPHOSPHATE FORMUL RT C10 H15 N2 O9 P1 RESIDUE RTA 73 CONECT N2 3 RU C7 C11 CONECT N3 3 RU C12 C16 CONECT N4 3 RU C17 C21 CONECT N5 3 RU C22 C23 CONECT N6 3 RU C27 C28 CONECT C7 4 N2 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 4 N2 C10 C21 H111 CONECT C12 4 N3 C13 C22 H112 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N3 C15 C27 H116 CONECT C17 4 N4 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 N4 C11 C20 H221 CONECT C22 4 N5 C12 C26 H222 CONECT C23 4 N5 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C22 C25 H261 H262 CONECT C27 4 N6 C16 C31 H227 CONECT C28 4 N6 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C27 C30 H311 H312 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H116 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C21 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H227 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET RTA 73 HETNAM RTA (2,2':6',2''-TERPYRIDINE)-(2,2''-BIPYRIDINE) RUTHENIUM HETNAM 2 RTA (II) FORMUL RTA C25 H42 N5 Ru1 2+ RESIDUE RTB 52 CONECT N2 3 RU C7 C11 CONECT N3 3 RU C12 C16 CONECT N4 3 RU C17 C21 CONECT N5 3 RU C22 C23 CONECT N6 3 RU C27 C28 CONECT C7 3 N2 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 C33 CONECT C11 3 N2 C10 C21 CONECT C12 3 N3 C13 C22 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 N3 C15 C27 CONECT C17 3 N4 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 C32 CONECT C21 3 N4 C11 C20 CONECT C22 3 N5 C12 C26 CONECT C23 3 N5 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C22 C25 H261 CONECT C27 3 N6 C16 C31 CONECT C28 3 N6 C29 H281 CONECT C29 3 C28 C30 H291 CONECT C30 3 C29 C31 H301 CONECT C31 3 C27 C30 H311 CONECT C32 3 C20 C33 H321 CONECT C33 3 C10 C32 H331 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 END HET RTB 52 HETNAM RTB (2,2':6',2'-TERPYRIDINE)-(1,10-PHENANTHROLINE) RUTHENIU HETNAM 2 RTB M (II) FORMUL RTB C27 H19 N5 Ru1 2+ RESIDUE RTC 7 CONECT RE 3 C1 C2 C3 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT C1 2 RE O1 CONECT C2 2 RE O2 CONECT C3 2 RE O3 END HET RTC 7 HETNAM RTC RHENIUM (I) TRICARBONYL FORMUL RTC C3 O3 Re1 RESIDUE RTL 51 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 HO1 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET RTL 51 HETNAM RTL RETINOL FORMUL RTL C20 H30 O1 RESIDUE RTP 44 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' N2 C5 CONECT N2 2 N1 C3 CONECT N3 3 C6 HN31 HN32 CONECT C6 3 N3 O3 C3 CONECT O3 1 C6 CONECT C3 3 N2 C6 N4 CONECT N4 2 C3 C5 CONECT C5 3 N1 N4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET RTP 44 HETNAM RTP RIBAVIRIN TRIPHOSPHATE FORMUL RTP C8 H15 N4 O14 P3 RESIDUE RTR 49 CONECT N29 2 C28 H29 CONECT C28 3 N29 N30 C27 CONECT N30 3 C28 H301 H302 CONECT C27 3 C28 C26 C25 CONECT C26 3 C27 C24 H26 CONECT C24 3 C26 C22 H24 CONECT C22 3 C24 C23 C21 CONECT C23 3 C22 C25 H23 CONECT C25 3 C27 C23 H25 CONECT C21 4 C22 N19 H211 H212 CONECT N19 3 C21 C16 C17 CONECT C16 3 N19 O20 C12 CONECT O20 1 C16 CONECT C12 4 C16 N7 H121 H122 CONECT N7 3 C12 C13 S4 CONECT C13 4 N7 C17 H131 H132 CONECT C17 4 N19 C13 H171 H172 CONECT S4 4 N7 O8 O9 C1 CONECT O8 1 S4 CONECT O9 1 S4 CONECT C1 3 S4 C3 S2 CONECT C3 3 C1 C6 H3 CONECT C6 3 C3 C5 C11 CONECT C5 3 C6 S2 C10 CONECT S2 2 C1 C5 CONECT C10 3 C5 C14 H10 CONECT C14 3 C10 CL C15 CONECT CL 1 C14 CONECT C15 3 C14 C11 H15 CONECT C11 3 C6 C15 H11 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H11 1 C11 END HET RTR 49 HETNAM RTR 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPER HETNAM 2 RTR AZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE FORMUL RTR C20 H19 Cl1 N4 O3 S2 RESIDUE RU 1 END HET RU 1 HETNAM RU RUTHENIUM ION FORMUL RU Ru1 3+ RESIDUE RU6 150 CONECT O9 2 C22 C26 CONECT O7 2 C5 C22 CONECT O8 2 C23 HO8 CONECT O2 2 C1 C13 CONECT O1 1 C1 CONECT O12 1 C39 CONECT O13 2 C39 C12 CONECT O10 2 C6 C38 CONECT O11 1 C9 CONECT O3 2 C3 C14 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT O4 2 C14 C18 CONECT N1 3 C24 C28 C29 CONECT N2 3 C11 C39 C40 CONECT N3 3 C43 C44 C51 CONECT N4 2 C44 C45 CONECT N5 2 C49 C50 CONECT C1 3 O2 O1 C2 CONECT C2 4 C1 C30 C3 H2 CONECT C30 4 C2 H301 H302 H303 CONECT C4 4 C31 C5 C3 H4 CONECT C31 4 C4 H311 H312 H313 CONECT C5 4 O7 C4 C6 H5 CONECT C22 4 O9 O7 C23 H22 CONECT C23 4 O8 C22 C24 H23 CONECT C24 4 N1 C23 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 N1 H281 H282 H283 CONECT C29 4 N1 H291 H292 H293 CONECT C6 4 O10 C5 C32 C7 CONECT C32 4 C6 H321 H322 H323 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C33 C9 H8 CONECT C33 4 C8 H331 H332 H333 CONECT C9 3 O11 C8 C10 CONECT C10 4 C9 C11 C34 H10 CONECT C11 4 N2 C10 C12 H11 CONECT C39 3 O12 O13 N2 CONECT C13 4 O2 C12 C36 H13 CONECT C12 4 O13 C11 C13 C35 CONECT C35 4 C12 H351 H352 H353 CONECT C38 4 O10 H381 H382 H383 CONECT C40 4 N2 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 N3 C42 H431 H432 CONECT C44 3 N3 N4 H44 CONECT C45 3 N4 C46 C51 CONECT C46 3 C45 C47 C50 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 N5 C48 H49 CONECT C50 3 N5 C46 H50 CONECT C51 3 N3 C45 H51 CONECT C34 4 C10 H341 H342 H343 CONECT C36 4 C13 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT C3 4 O3 C2 C4 H3 CONECT C14 4 O3 O4 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 O5 C15 C19 C17 CONECT C20 4 O5 H201 H202 H203 CONECT C19 4 C16 H191 H192 H193 CONECT C17 4 O6 C16 C18 H17 CONECT C18 4 O4 C17 C21 H18 CONECT C21 4 C18 H211 H212 H213 CONECT HO8 1 O8 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H4 1 C4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H5 1 C5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 C44 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET RU6 150 HETSYN RU6 (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-D HETSYN 2 RU6 IMETHYLAMINO-3-HYDROXY-6-METHYL-OXAN-2-YL]OXY-13-ETHYL- HETSYN 3 RU6 9-[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYL-OXAN- HETSYN 4 RU6 2-YL]OXY-6-METHOXY-2,4,6,8,10,14-HEXAMETHYL-17-[4-(4-PY HETSYN 5 RU6 RIDIN-3-YLIMIDAZOL-1-YL)BUTYL]-12,15-DIOXA-17-AZABICYCL HETSYN 6 RU6 O[12.3.0]HEPTADECANE-3,11,16-TRIONE HETNAM RU6 (3AS,4R,7R,8S,9S,10R,11R,13R,15R,15AR)-4-ETHYL-11-METHO HETNAM 2 RU6 XY-3A,7,9,11,13,15-HEXAMETHYL-2,6,14-TRIOXO-1-[4-(4-PYR HETNAM 3 RU6 IDIN-3-YL-1H-IMIDAZOL-1-YL)BUTYL]-10-{[3,4,6-TRIDEOXY-3 HETNAM 4 RU6 -(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}TETRADEC HETNAM 5 RU6 AHYDRO-2H-OXACYCLOTETRADECINO[4,3-D][1,3]OXAZOL-8-YL 2, HETNAM 6 RU6 6-DIDEOXY-3-C-METHYL-3-O-METHYL-ALPHA-L-RIBO-HEXOPYRANO HETNAM 7 RU6 SIDE FORMUL RU6 C51 H81 N5 O13 RESIDUE RU7 27 CONECT C10 4 C8 H101 H102 H103 CONECT C8 4 C10 C9 C4 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C4 4 C8 C5 C3 RU1 CONECT C5 4 C4 C6 RU1 H5 CONECT C6 4 C5 C1 RU1 H6 CONECT C3 4 C4 C2 RU1 H3 CONECT C2 4 C3 C1 RU1 H2 CONECT C1 4 C6 C2 C7 RU1 CONECT C7 4 C1 H71 H72 H73 CONECT CL1 1 RU1 CONECT CL2 1 RU1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET RU7 27 HETNAM RU7 PARA-CYMENE RUTHENIUM CHLORIDE FORMUL RU7 C10 H14 Cl2 Ru1 RESIDUE RUA 95 CONECT C38 4 C17 H381 H382 H383 CONECT C17 3 C38 C18 C16 CONECT C18 4 C17 C19 H18 H181 CONECT C19 4 C18 N14 C20 H119 CONECT C16 3 C17 C15 H16 CONECT C15 4 C16 N14 H15 H151 CONECT N14 3 C19 C15 RU CONECT N25 3 RU C24 C20 CONECT C24 4 N25 C23 H24 H241 CONECT C23 4 C24 C22 H23 H231 CONECT C20 4 C19 N25 C21 H220 CONECT C21 4 C20 C22 H21 H211 CONECT C22 4 C23 C21 C39 H222 CONECT C39 4 C22 H391 H392 H393 CONECT N2 3 RU C3 C7 CONECT C3 4 N2 C4 H3 H31 CONECT C4 4 C3 C5 H4 H41 CONECT C5 4 C4 C6 H5 H51 CONECT C7 4 N2 C6 C8 H77 CONECT C6 4 C5 C7 H6 H61 CONECT C8 4 C7 C9 N13 H88 CONECT C9 4 C8 C10 H9 H91 CONECT C10 4 C9 C11 H10 H101 CONECT C11 4 C10 C12 H11 H111 CONECT C12 4 C11 N13 H12 H121 CONECT N13 3 RU C8 C12 CONECT N26 3 RU C27 C31 CONECT C27 4 N26 C28 H27 H271 CONECT C28 4 C27 C29 H28 H281 CONECT C29 4 C28 C30 H29 H291 CONECT C31 4 N26 C30 C32 H331 CONECT C30 4 C29 C31 H30 H301 CONECT C32 4 C31 C33 N37 H332 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H341 CONECT C35 4 C34 C36 H35 H351 CONECT C36 4 C35 N37 H36 H361 CONECT N37 3 RU C32 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H18 1 C18 CONECT H181 1 C18 CONECT H119 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H151 1 C15 CONECT H24 1 C24 CONECT H241 1 C24 CONECT H23 1 C23 CONECT H231 1 C23 CONECT H220 1 C20 CONECT H21 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H3 1 C3 CONECT H31 1 C3 CONECT H4 1 C4 CONECT H41 1 C4 CONECT H5 1 C5 CONECT H51 1 C5 CONECT H77 1 C7 CONECT H6 1 C6 CONECT H61 1 C6 CONECT H88 1 C8 CONECT H9 1 C9 CONECT H91 1 C9 CONECT H10 1 C10 CONECT H101 1 C10 CONECT H11 1 C11 CONECT H111 1 C11 CONECT H12 1 C12 CONECT H121 1 C12 CONECT H27 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H281 1 C28 CONECT H29 1 C29 CONECT H291 1 C29 CONECT H331 1 C31 CONECT H30 1 C30 CONECT H301 1 C30 CONECT H332 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H341 1 C34 CONECT H35 1 C35 CONECT H351 1 C35 CONECT H36 1 C36 CONECT H361 1 C36 END HET RUA 95 HETNAM RUA (4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE) FORMUL RUA C32 H56 N6 Ru1 RESIDUE RUB 30 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 P1 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P2 CONECT P1 4 O1 O1P O2P O3P CONECT P2 4 O5 O4P O5P O6P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET RUB 30 HETNAM RUB RIBULOSE-1,5-DIPHOSPHATE FORMUL RUB C5 H12 O11 P2 RESIDUE RUN 93 CONECT C1' 3 O1' C2D C5' CONECT O1' 1 C1' CONECT C2D 4 C1' C3' C4D H2' CONECT C3' 4 C2D H3'1 H3'2 H3'3 CONECT C4D 4 C2D H4'1 H4'2 H4'3 CONECT N1' 3 C2' C5' HN1 CONECT C2' 3 N1' N3' C1 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' C5' H4' CONECT C5' 3 C1' N1' C4' CONECT C1 4 C2' C2 CA H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N5 CB H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 N8 C10 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 OC CONECT O9 1 C9 CONECT C10 4 C7 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT CA 4 C1 C1A HA1 HA2 CONECT C1A 3 CA C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT CB 4 C4 C1B HB1 HB2 CONECT C1B 3 CB C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT OC 2 C9 CC CONECT CC 4 OC C1C HC1 HC2 CONECT C1C 3 CC C2C C6C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 C3C C5C H4C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 C1C C5C H6C CONECT H2' 1 C2D CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4D CONECT H4'2 1 C4D CONECT H4'3 1 C4D CONECT HN1 1 N1' CONECT H4' 1 C4' CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT HB1 1 CB CONECT HB2 1 CB CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HC1 1 CC CONECT HC2 1 CC CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C END HET RUN 93 HETSYN RUN SB206343 HETNAM RUN 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL HETNAM 2 RUN ]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOL HETNAM 3 RUN E FORMUL RUN C38 H46 N4 O5 RESIDUE RUP 73 CONECT C1 4 C6 C5 C2 H1 CONECT C6 4 C1 C9 H61 H62 CONECT C9 4 C6 N10 C8 C11 CONECT N10 3 C9 C12 H10 CONECT C12 3 N10 O17 N13 CONECT O17 1 C12 CONECT N13 3 C12 C14 H13 CONECT C14 4 N13 C26 C15 H14 CONECT C26 3 C14 O31 N27 CONECT O31 1 C26 CONECT N27 3 C26 C28 H27 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 C36 C32 CONECT C36 3 C30 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C30 C33 H32 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C22 C18 CONECT C22 3 C16 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C23 C18 CONECT C23 3 C19 N25 N24 CONECT N25 3 C23 H251 H252 CONECT N24 2 C23 H24 CONECT C18 3 C16 C19 H18 CONECT C8 4 C9 C7 H81 H82 CONECT C11 4 C9 C4 H111 H112 CONECT C4 4 C11 C5 C3 H4 CONECT C5 4 C1 C4 H51 H52 CONECT C3 4 C4 C7 H31 H32A CONECT C2 4 C1 C7 H21A H22A CONECT C7 4 C8 C3 C2 H7 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H24 1 N24 CONECT H18 1 C18 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H7 1 C7 END HET RUP 73 HETNAM RUP (R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL-PHEN HETNAM 2 RUP YL)-N-PHENETHYL-PROPIONAMIDE FORMUL RUP C29 H37 N5 O2 RESIDUE RUT 73 CONECT O1 2 C1 C8 CONECT C1 3 O1 C2 C10 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 C16 CONECT C3 3 C2 O3 C9 CONECT O3 1 C3 CONECT C4 3 O4 C5 C9 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O5 C7 CONECT O5 2 C6 HO5 CONECT C7 3 C6 C8 H7 CONECT C8 3 O1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O6 C13 CONECT O6 2 C12 HO6 CONECT C13 3 C12 O7 C14 CONECT O7 2 C13 HO7 CONECT C14 3 C13 C15 H2 CONECT C15 3 C10 C14 H1 CONECT C16 4 O2 C17 O11 H16 CONECT C17 4 C16 O8 C18 H17 CONECT O8 2 C17 HO8 CONECT C18 4 C17 O9 C19 H18 CONECT O9 2 C18 HO9 CONECT C19 4 C18 O10 C20 H19 CONECT O10 2 C19 H10 CONECT C20 4 C19 C21 O11 H20 CONECT C21 4 C20 O12 H211 H212 CONECT O11 2 C16 C20 CONECT C22 4 O12 C23 O16 H22 CONECT O12 2 C21 C22 CONECT C23 4 C22 O13 C24 H23 CONECT O13 2 C23 H13 CONECT C24 4 C23 O14 C25 H24 CONECT O14 2 C24 H14 CONECT C25 4 C24 O15 C26 H25 CONECT O15 2 C25 H15 CONECT C26 4 C25 C27 O16 H26 CONECT C27 4 C26 H271 H272 H273 CONECT O16 2 C22 C26 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H2 1 C14 CONECT H1 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO8 1 O8 CONECT H18 1 C18 CONECT HO9 1 O9 CONECT H19 1 C19 CONECT H10 1 O10 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H13 1 O13 CONECT H24 1 C24 CONECT H14 1 O14 CONECT H25 1 C25 CONECT H15 1 O15 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET RUT 73 HETSYN RUT 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN- HETSYN 2 RUT 3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOP HETSYN 3 RUT YRANOSIDE HETNAM RUT RUTIN FORMUL RUT C27 H30 O16 RESIDUE RVP 34 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 N4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 N4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 HN1 HN2 CONECT N4 2 N9 C5 CONECT HOP1 1 O1P CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT HC8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N1 END HET RVP 34 HETNAM RVP RIBAVIRIN MONOPHOSPHATE FORMUL RVP C8 H13 N4 O8 P1 RESIDUE RWF 39 CONECT C1 3 C14 C15 C19 CONECT C2 4 C3 C6 C13 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 O3 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C13 O1 O2 CONECT C12 3 C6 C10 H12 CONECT C13 3 C2 C11 C14 CONECT C14 3 C1 C13 O4 CONECT C15 3 C1 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C1 C18 O1 CONECT O1 2 C11 C19 CONECT O2 1 C11 CONECT O3 1 C4 CONECT O4 2 C14 H4 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H4 1 O4 END HET RWF 39 HETNAM RWF R-WARFARIN FORMUL RWF C19 H16 O4 RESIDUE RWJ 52 CONECT C51 4 C52 C55 CP H511 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C51 C54 H551 H552 CONECT CP 3 C51 OP N CONECT OP 1 CP CONECT N 3 CP CA H1N CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN11 CONECT NH2 3 CZ HN21 HN22 CONECT O 1 C CONECT N5 2 C5 C61 CONECT C5 3 N5 S5 C CONECT S5 2 C5 C62 CONECT C61 3 N5 C62 C66 CONECT C62 3 S5 C61 C63 CONECT C63 3 C62 C64 H631 CONECT C64 3 C63 C65 H641 CONECT C65 3 C64 C66 H651 CONECT C66 3 C61 C65 H661 CONECT C 3 CA O C5 CONECT H511 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H1N 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 NE CONECT HN11 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT H631 1 C63 CONECT H641 1 C64 CONECT H651 1 C65 CONECT H661 1 C66 END HET RWJ 52 HETSYN RWJ RWJ-51084 HETNAM RWJ CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-CARBONY HETNAM 2 RWJ L)-4-GUANIDINO-BUTYL]-AMIDE FORMUL RWJ C19 H25 N5 O2 S1 RESIDUE RX3 80 CONECT OXT 2 C24 HOXT CONECT C24 3 OXT O6 C23 CONECT O6 1 C24 CONECT C23 4 C24 C25 N2 H23 CONECT C25 4 C23 C26 H251 H252 CONECT C26 3 C25 C28 C27 CONECT C28 3 C26 C30 C29 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C31 H33 CONECT C31 3 C33 C29 H31 CONECT C29 3 C28 C31 N3 CONECT N3 3 C29 C27 HN3 CONECT C27 3 C26 N3 H27 CONECT N2 3 C23 C19 HN2 CONECT C19 3 N2 O5 C18 CONECT O5 1 C19 CONECT C18 4 C19 C20 C17 H18 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C17 H221 H222 CONECT C17 4 C18 C22 P1 H17 CONECT P1 4 C17 O3 O4 C9 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT C9 4 P1 C10 N1 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C13 C12 CONECT C13 3 C11 C15 H13 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C14 H16 CONECT C14 3 C16 C12 H14 CONECT C12 3 C11 C14 H12 CONECT N1 3 C9 C1 HN1 CONECT C1 3 N1 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C6 H8 CONECT C6 3 C4 C8 H6 CONECT HOXT 1 OXT CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H31 1 C31 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H17 1 C17 CONECT HO4 1 O4 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H6 1 C6 END HET RX3 80 HETNAM RX3 N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO} HETNAM 2 RX3 -2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}CARBONYL HETNAM 3 RX3 )-L-TRYPTOPHAN FORMUL RX3 C33 H36 N3 O7 P1 RESIDUE RXP 93 CONECT N1 3 C11 HN11 HN22 CONECT N2 3 C1 C12 HN2 CONECT C1 4 N2 C2 C11 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 C7 CONECT C5 3 C3 N3 H5 CONECT N3 3 C5 C6 HN3 CONECT C6 3 C4 N3 C8 CONECT C7 3 C4 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C8 C9 H10 CONECT C11 3 N1 C1 O1 CONECT O1 1 C11 CONECT O2 1 C12 CONECT C12 3 N2 O2 C20 CONECT C13 4 C20 C38 H131 H132 CONECT C14 3 C15 C19 C39 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 C13 C21 H20 CONECT C38 4 C13 C39 H381 H382 CONECT C39 4 C14 C38 H391 H392 CONECT C21 4 C20 P H211 H212 CONECT P 4 C21 O1P O2P C22 CONECT O1P 1 P CONECT O2P 2 P HOP CONECT N4 3 C22 C30 HN4 CONECT C22 4 P N4 C23 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C26 CONECT C25 3 C24 C27 H25 CONECT C26 3 C24 C28 H26 CONECT C27 3 C25 C29 H27 CONECT C28 3 C26 C29 H28 CONECT C29 3 C27 C28 H29 CONECT C30 3 N4 O5 O6 CONECT O5 1 C30 CONECT O6 2 C30 C31 CONECT C31 4 O6 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT HN11 1 N1 CONECT HN22 1 N1 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HOP 1 O2P CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET RXP 93 HETNAM RXP 1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-CARBAMOY HETNAM 2 RXP L-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL-PENTYL}-PH HETNAM 3 RXP OSPHINIC ACID FORMUL RXP C39 H43 N4 O6 P1 RESIDUE RYU 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N9 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C71 O71 C8 CONECT C71 4 C7 H711 H712 H713 CONECT O71 2 C7 H71 CONECT C8 3 C7 N9 C10 CONECT N9 3 C5 C8 H9 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 O11 N12 CONECT O11 1 C11 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C14 C18 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 S19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S19 4 C16 O19 O1 N20 CONECT O19 1 S19 CONECT O1 1 S19 CONECT N20 3 S19 C21 C25 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 O23 C24 H23 CONECT O23 2 C23 HA CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N20 C24 H251 H252 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H71 1 O71 CONECT H9 1 N9 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT HA 1 O23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 END HET RYU 54 HETNAM RYU (2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL HETNAM 2 RYU ]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE FORMUL RYU C22 H23 N3 O5 S1 RESIDUE S 1 END HET S 1 HETNAM S SULFUR ATOM FORMUL S S1 RESIDUE S01 58 CONECT C1 3 C2 C10 C29 CONECT C2 3 C1 C4 H2 CONECT C4 3 C2 C6 H4 CONECT C6 3 C4 CL7 C8 CONECT CL7 1 C6 CONECT C8 3 C6 C10 H8 CONECT C10 3 C1 C8 C11 CONECT C11 4 C10 C14 H111 H112 CONECT C14 4 C11 C17 H141 H142 CONECT C17 3 C14 C18 C27 CONECT C18 3 C17 N19 C29 CONECT N19 2 C18 C20 CONECT C20 3 N19 C22 H20 CONECT C22 3 C20 C23 C27 CONECT C23 4 C22 H231 H232 H233 CONECT C27 3 C17 C22 H27 CONECT C29 3 C1 C18 C30 CONECT C30 3 C29 C31 C41 CONECT C31 4 C30 C34 H311 H312 CONECT C34 4 C31 N37 H341 H342 CONECT N37 3 C34 C38 C44 CONECT C38 4 N37 C41 H381 H382 CONECT C41 4 C30 C38 H411 H412 CONECT C44 3 N37 O45 C46 CONECT O45 1 C44 CONECT C46 4 C44 C49 H461 H462 CONECT C49 3 C46 C50 C57 CONECT C50 3 C49 C52 H50 CONECT C52 3 C50 N54 H52 CONECT N54 2 C52 C55 CONECT C55 3 N54 C57 H55 CONECT C57 3 C49 C55 H57 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H55 1 C55 CONECT H57 1 C57 END HET S01 58 HETNAM S01 1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPT HETNAM 2 S01 A[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4 HETNAM 3 S01 -YL-ETHANONE FORMUL S01 C27 H26 Cl1 N3 O1 RESIDUE S02 57 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' CA' H5'1 H5'2 CONECT CA' 4 C5' OB' HA1 HA2 CONECT OB' 2 CA' C1A CONECT C1A 4 OB' C6A C2A H1A CONECT C6A 4 C1A C5A H6A1 H6A2 CONECT C2A 4 C1A C3A H2A1 H2A2 CONECT C3A 4 C2A C4A H3A1 H3A2 CONECT C4A 3 C3A C7A C5A CONECT C7A 3 C4A C7B H7A CONECT C5A 4 C6A C4A H5A1 H5A2 CONECT C1B 4 C6B C2B OC' H1B CONECT C6B 4 C1B C5B H6B1 H6B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 3 C3B C7B C5B CONECT C7B 3 C7A C4B H7B CONECT C5B 4 C6B C4B H5B1 H5B2 CONECT OC' 2 C1B CD' CONECT CD' 4 OC' C3' HD'1 HD'2 CONECT C3' 4 CD' O3' H3'1 H3'2 CONECT O3' 2 C3' HO3' CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HA1 1 CA' CONECT HA2 1 CA' CONECT H1A 1 C1A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H7A 1 C7A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H1B 1 C1B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H7B 1 C7B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' END HET S02 57 HETSYN S02 STILBENEDIETHER NUCLEOTIDE LINKER HETNAM S02 PHOSPHORIC ACID MONO-[2-(4-{2-[4-(2-HYDROXY-ETHOXY)-CYC HETNAM 2 S02 LOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL] ESTER FORMUL S02 C18 H31 O7 P1 RESIDUE S03 59 CONECT N33 3 C1 H331 H332 CONECT C1 3 N33 N6 C2 CONECT N6 2 C1 C5 CONECT C5 3 N6 N4 H5 CONECT C2 3 C1 C9 C3 CONECT C9 3 C2 C10 C8 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O16 C15 CONECT O16 2 C14 C17 CONECT C17 4 O16 H171 H172 H173 CONECT C15 3 C10 C14 H15 CONECT C8 3 C9 N7 H8 CONECT C3 3 C2 N4 N7 CONECT N4 2 C5 C3 CONECT N7 3 C8 C3 C18 CONECT C18 3 N7 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 C24 CONECT C24 4 C21 N26 H241 H242 CONECT N26 3 C24 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C31 4 N26 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C28 C30 O32 H29 CONECT O32 2 C29 H32 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H32 1 O32 END HET S03 59 HETNAM S03 1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRI HETNAM 2 S03 MIDIN-7-YL]BENZYL}PIPERIDIN-4-OL FORMUL S03 C25 H27 N5 O2 RESIDUE S0H 17 CONECT P1 4 C2 O13 O14 O15 CONECT C2 4 P1 C3 H21 H22 CONECT C3 4 C2 O6 C1 H3 CONECT O6 2 C3 HO6 CONECT C1 4 C3 H11 H12 H13A CONECT O13 2 P1 H13 CONECT O14 1 P1 CONECT O15 2 P1 H15 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H13 1 O13 CONECT H15 1 O15 END HET S0H 17 HETNAM S0H (S)-2-HYDROXYPROPYLPHOSPHONIC ACID FORMUL S0H C3 H9 O4 P1 RESIDUE S10 33 CONECT O15 1 C10 CONECT C10 3 O15 O11 N9 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT N9 3 C10 C8 H9 CONECT C8 4 N9 C7 H8C1 H8C2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 4 C7 N5 H6C1 H6C2 CONECT N5 3 C6 C4 H5 CONECT C4 3 N5 O14 O3 CONECT O14 1 C4 CONECT O3 2 C4 C2 CONECT C2 4 O3 C1 H2C1 H2C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H9 1 N9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 N5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET S10 33 HETNAM S10 DIETHYL PROPANE-1,3-DIYLBISCARBAMATE FORMUL S10 C9 H18 N2 O4 RESIDUE S11 49 CONECT N1 2 C2 C5 CONECT C2 3 N1 C3 C12 CONECT C3 3 C2 N4 S1 CONECT N4 3 C3 C5 C15 CONECT C5 3 N1 N4 CA CONECT C6 3 S1 C7 C11 CONECT S1 2 C3 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 CL1 C9 CONECT CL1 1 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 CL2 C11 CONECT CL2 1 C10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C2 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 N4 C16 H151 H152 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 N19 H20 CONECT N19 2 C20 C18 CONECT C18 3 N19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT CA 4 C5 O22 HA1 HA2 CONECT O22 2 CA C23 CONECT C23 3 O22 N24 O25 CONECT N24 3 C23 H241 H242 CONECT O25 1 C23 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H241 1 N24 CONECT H242 1 N24 END HET S11 49 HETNAM S11 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL- HETNAM 2 S11 METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE FORMUL S11 C20 H20 Cl2 N4 O2 S1 RESIDUE S14 56 CONECT C1 3 C2 N6 N9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 N6 H5 CONECT N6 3 C1 C5 N7 CONECT N7 2 N6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 2 C1 C8 CONECT C14 3 C4 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C24 4 C17 C25 C28 H24 CONECT C25 4 C24 C26 N30 H25 CONECT C26 3 C25 N27 O32 CONECT N27 3 C26 C43 C46 CONECT C28 3 C24 O33 N34 CONECT N30 3 C25 H301 H302 CONECT O32 1 C26 CONECT O33 1 C28 CONECT N34 3 C28 C35 C39 CONECT C35 4 N34 H351 H352 H353 CONECT C39 4 N34 H391 H392 H393 CONECT C43 4 N27 C44 H431 H432 CONECT C44 4 C43 C45 F53 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 N27 C45 H461 H462 CONECT F53 1 C44 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 END HET S14 56 HETNAM S14 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3 HETNAM 2 S14 S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2 HETNAM 3 S14 ,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM FORMUL S14 C22 H25 F1 N6 O2 RESIDUE S1A 81 CONECT C1 3 C2 O1 O18 CONECT C2 4 C1 C3 C19 H2 CONECT C3 4 C2 C4 O3 O7 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 C21 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 C22 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C11 C13 O12 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C25 O18 H17 CONECT C19 4 C2 H191 H192 H193 CONECT C20 4 O4 H201 H202 H203 CONECT C21 4 C6 H211 H212 H213 CONECT C22 4 C8 H221 H222 H223 CONECT C23 4 O11 H231 H232 H233 CONECT C24 4 O12 H241 H242 H243 CONECT C25 3 C17 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O1 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C4 C20 CONECT O5 2 C5 HA CONECT O7 2 C3 C7 CONECT O11 2 C11 C23 CONECT O12 2 C12 C24 CONECT O18 2 C1 C17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H3 1 O3 CONECT HA 1 O5 END HET S1A 81 HETNAM S1A SORAPHEN A FORMUL S1A C29 H44 O8 RESIDUE S1H 65 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB S1 CONECT OXT 2 C HXT CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT S1 4 OG C1 O1S O2S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET S1H 65 HETNAM S1H 1-HEXADECANOSULFONYL-O-L-SERINE FORMUL S1H C19 H39 N1 O5 S1 RESIDUE S1S 101 CONECT O9 2 C40 HO9 CONECT C40 3 O9 O8 C39 CONECT O8 1 C40 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C15 C37 H38 CONECT C15 4 C38 C16 C14 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C22 C20 CONECT C22 4 C19 C24 C23 H22 CONECT C24 3 C22 O3 O2 CONECT O3 1 C24 CONECT O2 2 C24 HO2 CONECT C23 3 C22 O1 O CONECT O1 2 C23 HO1 CONECT O 1 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C37 3 C38 O7 N3 CONECT O7 1 C37 CONECT N3 3 C37 C31 HN3 CONECT C31 4 N3 C32 C36 C30 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C31 C35 H361 H362 CONECT C30 3 C31 O6 N2 CONECT O6 1 C30 CONECT N2 3 C30 C27 HN2 CONECT C27 4 N2 C28 C26 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 N1 O5 CONECT N1 3 C29 HN11 HN12 CONECT O5 1 C29 CONECT C26 3 C27 O4 N CONECT O4 1 C26 CONECT N 3 C26 C25 HN CONECT C25 4 N C11 H251 H252 CONECT C11 4 C12 C25 C10 H11 CONECT C10 4 C11 C H101 H102 CONECT C 3 C10 C1 C8 CONECT C1 3 C C2 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C9 HC3 CONECT C9 3 C3 C8 C4 CONECT C8 3 C C9 C7 CONECT C7 3 C8 C6 HC7 CONECT C6 3 C7 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C9 C5 HC4 CONECT HO9 1 O9 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H38 1 C38 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN3 1 N3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HN2 1 N2 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN 1 N CONECT H251 1 C25 CONECT H252 1 C25 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 END HET S1S 101 HETNAM S1S 2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXY HETNAM 2 S1S METHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16, HETNAM 3 S1S 19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACI HETNAM 4 S1S D FORMUL S1S C41 H46 N4 O10 RESIDUE S1T 52 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' C3 H7'1 H7'2 CONECT C3 3 C7' C2 C4 CONECT C2 3 C3 S1 CP1 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 C3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT CP1 4 C2 CP2 OP1 H1 CONECT CP2 4 CP1 HP21 HP22 HP23 CONECT OP1 2 CP1 HP1 CONECT HP1 1 OP1 CONECT H1 1 CP1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP23 1 CP2 END HET S1T 52 HETSYN S1T 2-[(1S)-1-HYDROXYETHYL]-3-DEAZA-THDP HETNAM S1T 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1 HETNAM 2 S1T -HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIP HETNAM 3 S1T HOSPHATE FORMUL S1T C15 H23 N3 O8 P2 S1 RESIDUE S27 53 CONECT C1 3 C2 C6 P7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT P7 4 C1 O8 C9 N10 CONECT O8 1 P7 CONECT C9 4 P7 H91 H92 H93 CONECT N10 3 P7 C11 C18 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 N10 C C7 H18 CONECT C 3 C18 NA OB CONECT NA 3 C OA HNA CONECT OA 2 NA HOA CONECT OB 1 C CONECT C7 4 C18 C8 H71 H72 CONECT C8 4 C7 C10 C23 H8 CONECT C10 4 C8 H101 H102 H103 CONECT C23 4 C8 H231 H232 H233 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HNA 1 NA CONECT HOA 1 OA CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET S27 53 HETNAM S27 N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[P HETNAM 2 S27 HENYL]-P-[METHYL]PHOSPHINAMID FORMUL S27 C20 H27 N2 O3 P1 RESIDUE S2A 73 CONECT C10 3 CW9 CW5 CW1 CONECT C11 4 CW9 C12 C23 H11 CONECT CW9 4 C10 C11 C25 CW8 CONECT C22 3 C23 C21 H22 CONECT C25 3 CW9 C24 H25 CONECT C12 4 C11 C24 C13 H12 CONECT C23 3 C11 C22 C14 CONECT CW5 3 C10 CW4 CW6 CONECT C24 3 C25 C12 H24 CONECT CW8 3 CW9 CW7 OW1 CONECT C14 3 C23 C15 C13 CONECT CW1 3 C10 CW2 HW1 CONECT CW2 3 CW1 CW3 OW2 CONECT C16 3 C21 C15 C17 CONECT CW3 3 CW2 CW4 HW3 CONECT CW4 3 CW5 CW3 HW4 CONECT C21 3 C22 C16 C20 CONECT CW7 3 CW8 CW6 HW7 CONECT C15 3 C14 C16 H15 CONECT C20 3 C21 C19 H20 CONECT C13 4 C12 C14 OW3 H13 CONECT CW6 3 CW5 CW7 HW6 CONECT C18 3 C17 C19 H18 CONECT C17 3 C16 C18 H17 CONECT C19 3 C20 C18 H19 CONECT C26 4 OW7 C27 OW3 H26 CONECT OW7 2 C26 C30 CONECT C30 4 OW7 C29 C31 H30 CONECT C29 4 C30 OW5 C28 H29 CONECT OW5 2 C29 HOW5 CONECT C28 4 C29 OW4 C27 H28 CONECT OW4 2 C28 HOW4 CONECT C27 4 C26 C28 NW1 H27 CONECT NW1 3 C27 CN HNW1 CONECT C31 4 C30 H311 H312 H313 CONECT OW3 2 C13 C26 CONECT CN 4 NW1 HN1 HN2 HN3 CONECT OW2 2 CW2 CM CONECT CM 4 OW2 HM1 HM2 HM3 CONECT OW1 1 CW8 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H24 1 C24 CONECT HW1 1 CW1 CONECT HW3 1 CW3 CONECT HW4 1 CW4 CONECT HW7 1 CW7 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H13 1 C13 CONECT HW6 1 CW6 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HOW5 1 OW5 CONECT H28 1 C28 CONECT HOW4 1 OW4 CONECT H27 1 C27 CONECT HNW1 1 NW1 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET S2A 73 HETSYN S2A SPIROCYCLIC ALKENE HETNAM S2A (1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-2 HETNAM 2 S2A H,3A'H-SPIRO[NAPHTHALENE-1,3'-PENTALENO[1,2-B]NAPHTHALE HETNAM 3 S2A N]-10'-YL 2,6-DIDEOXY-2-(METHYLAMINO)-ALPHA-D-GALACTOPY HETNAM 4 S2A RANOSIDE FORMUL S2A C33 H33 N1 O6 RESIDUE S2C 26 CONECT OXT 2 C HXT CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 OXT CA O CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CD CONECT CD 4 SG CE HD1 HD2 CONECT CE 4 CD B HE1 HE2 CONECT B 4 CE O1 O2 O3 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT O3 2 B HO3 CONECT HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET S2C 26 HETNAM S2C S-2-(BORONOETHYL)-L-CYSTEINE FORMUL S2C C5 H13 B1 N1 O5 S1 1- RESIDUE S2M 47 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 C5M CONECT C6 3 C5 N1 H6 CONECT C5M 4 C5 H71 H72 H73 CONECT N3 3 C4 C2 H3 CONECT S2 1 C2 CONECT C2 3 N3 S2 N1 CONECT C5' 4 O5' C4' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP2 OP1 OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C6 C2 C1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT O2' 2 C2' CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT OP3 2 P HOP3 CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H3 1 N3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT HOP3 1 OP3 END HET S2M 47 HETNAM S2M 2'-O-[2-(METHOXY)ETHYL]-2-THIOTHYMIDINE-5'-MONOPHOSPHAT HETNAM 2 S2M E FORMUL S2M C13 H21 N2 O9 P1 S1 RESIDUE S3P 27 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 HO3 CONECT O4 2 C7 HO4 CONECT O5 1 C7 CONECT P1 4 O1 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O8 2 P1 HO8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET S3P 27 HETNAM S3P SHIKIMATE-3-PHOSPHATE FORMUL S3P C7 H11 O8 P1 RESIDUE S48 68 CONECT CAB 4 NBJ HAB1 HAB2 HAB3 CONECT NBJ 3 CAB CAR CAP CONECT CAR 3 NBJ CBE HAR CONECT CAP 3 NBJ NAX HAP CONECT NAX 2 CAP CBE CONECT CBE 3 CAR NAX SBL CONECT SBL 4 CBE OAE OAF N CONECT OAE 1 SBL CONECT OAF 1 SBL CONECT N 3 SBL CA CBG CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OAY CONECT O 1 C CONECT OAY 2 C CAA CONECT CAA 4 OAY HAA1 HAA2 HAA3 CONECT CBG 4 N CAV CAS HBG CONECT CAV 4 CBG NBH HAV1 HAV2 CONECT CAS 4 CBG CBC HAS1 HAS2 CONECT CBC 3 CAS CAQ CBF CONECT CAQ 3 CBC CBB HAQ CONECT CBB 3 CAQ CBA CAL CONECT CBA 3 CBB CAJ CAK CONECT CAJ 3 CBA CAH HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAK HAI CONECT CAK 3 CBA CAI HAK CONECT CAL 3 CBB CAM HAL CONECT CAM 3 CAL CBF HAM CONECT CBF 3 CBC CAM NBH CONECT NBH 3 CAV CBF CAU CONECT CAU 4 NBH CBD HAU1 HAU2 CONECT CBD 3 CAU CAN NBK CONECT CAN 3 CBD NAW HAN CONECT NAW 2 CAN CAO CONECT CAO 3 NAW NBK HAO CONECT NBK 3 CBD CAO CAC CONECT CAC 4 NBK HAC1 HAC2 HAC3 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HA1 1 CA CONECT HA2 1 CA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBG 1 CBG CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAQ 1 CAQ CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC END HET S48 68 HETNAM S48 METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6- HETNAM 2 S48 PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H HETNAM 3 S48 -IMIDAZOL-4-YL)SULFONYL]GLYCINATE FORMUL S48 C27 H30 N6 O4 S1 RESIDUE S4C 35 CONECT N1 3 C2 C1' C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C1' 4 N1 C2' S4' H1' CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' O2' C3' H1 CONECT O2' 2 C2' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H2 CONECT C4' 4 C3' S4' C5' H4' CONECT S4' 2 C1' C4' CONECT OP1 2 P H1P CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT OP2 2 P H2P CONECT P 4 OP1 O5' OP2 OP3 CONECT OP3 1 P CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H4' 1 C4' CONECT H1P 1 OP1 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H2P 1 OP2 END HET S4C 35 HETNAM S4C 4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE FORMUL S4C C9 H14 N3 O7 P1 S1 RESIDUE S4M 48 CONECT CA 4 N CB HA1 HA2 CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 4 CG CE C5' HSD CONECT CE 4 SD HE1 HE2 HE3 CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HSD 1 SD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET S4M 48 HETNAM S4M 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'- HETNAM 2 S4M DEOXYADENOSINE FORMUL S4M C14 H24 N6 O3 S1 RESIDUE S4U 34 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT O5' 2 P C5' CONECT S4 1 C4 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 S4 N3 C5 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET S4U 34 HETNAM S4U 4-THIOURIDINE-5'-PHOSPHATE FORMUL S4U C9 H13 N2 O8 P1 S1 RESIDUE S57 42 CONECT C1 4 O4 H11 H12 H13 CONECT O4 2 C1 C4A CONECT C4A 3 O4 C3A C5A CONECT C3A 3 C4A C2A H3A CONECT C2A 3 C3A CL C1A CONECT CL 1 C2A CONECT C1A 3 C2A C6A O1 CONECT C6A 3 C1A C5A H6A CONECT C5A 3 C4A C6A H5A CONECT O1 2 C1A C6B CONECT C6B 4 O1 C5B H6B1 H6B2 CONECT C5B 4 C6B C4B H5B1 H5B2 CONECT C4B 4 C5B C3B H4B1 H4B2 CONECT C3B 4 C4B C2B H3B1 H3B2 CONECT C2B 4 C3B C1B H2B1 H2B2 CONECT C1B 4 C2B N1 H1B1 H1B2 CONECT N1 3 C1B C2C C5C CONECT C2C 3 N1 N3 H2C CONECT N3 2 C2C C4C CONECT C4C 3 N3 C5C H4C CONECT C5C 3 N1 C4C H5C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3A 1 C3A CONECT H6A 1 C6A CONECT H5A 1 C5A CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2C 1 C2C CONECT H4C 1 C4C CONECT H5C 1 C5C END HET S57 42 HETNAM S57 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE FORMUL S57 C16 H21 Cl1 N2 O2 RESIDUE S58 37 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C11 N1 CONECT C3 3 C1 C4 N2 CONECT C4 4 C3 F1 F2 F3 CONECT C5 3 C6 C10 N1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 S1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 BR1 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1 3 C2 C5 N2 CONECT N2 2 C3 N1 CONECT N3 3 S1 HN31 HN32 CONECT O1 1 S1 CONECT O2 1 S1 CONECT BR1 1 C14 CONECT F1 1 C4 CONECT F2 1 C4 CONECT F3 1 C4 CONECT S1 4 C8 N3 O1 O2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET S58 37 HETNAM S58 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL HETNAM 2 S58 PYRAZOLE FORMUL S58 C16 H11 Br1 F3 N3 O2 S1 RESIDUE S5H 68 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CH1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 O20 C21 CONECT O20 1 C20 CONECT C21 4 C20 H211 H212 H213 CONECT CH1 3 O3 OH1 CH2 CONECT OH1 1 CH1 CONECT CH2 4 CH1 CH3 HH21 HH22 CONECT CH3 4 CH2 CH4 HH31 HH32 CONECT CH4 3 CH3 OH4 OH5 CONECT OH4 1 CH4 CONECT OH5 2 CH4 HOH5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HOH5 1 OH5 END HET S5H 68 HETNAM S5H 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE FORMUL S5H C25 H38 O5 RESIDUE S6G 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 S6 N1 CONECT S6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET S6G 37 HETNAM S6G 6-THIO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL S6G C10 H14 N5 O6 P1 S1 RESIDUE S6P 31 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET S6P 31 HETSYN S6P 1-O-PHOSPHONO-D-GLUCITOL, D-GLUCITOL-6-PHOSPHATE HETNAM S6P D-SORBITOL-6-PHOSPHATE FORMUL S6P C6 H15 O9 P1 RESIDUE S70 25 CONECT C1 4 C2 O7 H11 H12 CONECT C2 4 C1 C3 O5 HC2 CONECT C3 3 C2 C4 O6 CONECT C4 4 C3 P8 H41 H42 CONECT O5 2 C2 HO5 CONECT O6 1 C3 CONECT O7 2 C1 P12 CONECT P8 4 C4 O9 O10 O11 CONECT O9 2 P8 HO3 CONECT O10 1 P8 CONECT O11 2 P8 HO1 CONECT P12 4 O7 O13 O14 O15 CONECT O13 1 P12 CONECT O14 2 P12 HO2 CONECT O15 2 P12 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HC2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 CONECT HO1 1 O11 CONECT HO2 1 O14 CONECT HO3 1 O9 CONECT HO4 1 O15 END HET S70 25 HETNAM S70 3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID FORMUL S70 C4 H10 O9 P2 RESIDUE S79 43 CONECT N1 3 C8 HN11 HN12 CONECT C8 3 N1 N2 N6 CONECT N2 2 C8 C4 CONECT C4 3 N2 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N3 C1 CONECT N3 3 C6 C9 HN3 CONECT C9 3 N3 N4 N5 CONECT N4 3 C9 C17 HN4 CONECT C17 4 N4 C18 H171 H172 CONECT C18 3 C17 C20 C19 CONECT C20 3 C18 C26 C21 CONECT C26 3 C20 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C21 H23 CONECT C21 3 C20 C23 C22 CONECT C22 3 C21 C27 H22 CONECT C27 3 C22 C19 H27 CONECT C19 3 C18 C27 H19 CONECT N5 2 C9 C1 CONECT C1 3 C6 N5 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 O1 N6 CONECT O1 1 C7 CONECT N6 3 C8 C7 HN6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H19 1 C19 CONECT H2 1 C2 CONECT HN6 1 N6 END HET S79 43 HETNAM S79 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imid HETNAM 2 S79 azo[4,5-g]quinazolin-8-one FORMUL S79 C20 H16 N6 O1 RESIDUE S80 66 CONECT C10 3 O4 N3 C5 CONECT O4 1 C10 CONECT N3 3 C10 C9 C18 CONECT C9 4 N3 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C10 C6 N2 H5 CONECT N2 3 C5 C4 HN2 CONECT C4 3 N2 C3 O3 CONECT C3 4 C4 C2 C14 H3 CONECT C2 4 C3 C1 C11 H2 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 O2 HN1 CONECT O2 2 N1 HO2 CONECT C11 4 C2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 O5 H131 H132 CONECT O5 2 C13 HO5 CONECT C14 4 C3 C15 H141 H142 CONECT C15 4 C14 C17 C16 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT O3 1 C4 CONECT C18 4 N3 C19 H181 H182 CONECT C19 4 C18 O6 H191 H192 CONECT O6 2 C19 C20 CONECT C20 4 O6 H201 H202 H203 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO5 1 O5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET S80 66 HETSYN S80 A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 I HETSYN 2 S80 NHIBITOR HETNAM S80 N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-MET HETNAM 2 S80 HOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE FORMUL S80 C20 H37 N3 O6 RESIDUE S9L 29 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C12 CONECT C12 4 O5' C22 H121 H122 CONECT C22 4 C12 OH3 H221 H222 CONECT OH3 2 C22 C23 CONECT C13 4 C23 OH4 H131 H132 CONECT C23 4 OH3 C13 H231 H232 CONECT OH4 2 C13 C24 CONECT C14 4 C24 O3' H141 H142 CONECT C24 4 OH4 C14 H241 H242 CONECT O3' 2 C14 HO3' CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO3' 1 O3' END HET S9L 29 HETNAM S9L 2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL DIHYDROGEN PHOSPHATE FORMUL S9L C6 H15 O7 P1 RESIDUE SA1 41 CONECT C1 4 O2 C20 H11A H12A CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 C5 C9 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 C20 H5 CONECT C6 3 C5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 4 C3 N8 C10 C18 CONECT C10 4 C9 C11 O17 H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT O17 2 C10 HO17 CONECT C18 3 C9 O19 H18 CONECT O19 1 C18 CONECT C20 4 C1 C5 H201 H202 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 END HET SA1 41 HETNAM SA1 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHY HETNAM 2 SA1 L)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CA HETNAM 3 SA1 RBALDEHYDE FORMUL SA1 C15 H21 N1 O4 RESIDUE SA2 43 CONECT O23 2 C20 HO23 CONECT C20 3 O23 O22 C19 CONECT O22 1 C20 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 3 C17 O24 O15 CONECT O24 1 C16 CONECT O15 2 C16 C14 CONECT C14 4 O15 C2 H141 H142 CONECT C2 4 C14 S1 C21 C3 CONECT S1 3 C2 O13 O12 CONECT O13 2 S1 HO13 CONECT O12 1 S1 CONECT C21 4 C2 H211 H212 H213 CONECT C3 4 C2 C9 N4 H3 CONECT C9 3 C3 O10 O11 CONECT O10 2 C9 HO10 CONECT O11 1 C9 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H52 CONECT C6 3 C5 C7 H62 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT HO23 1 O23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO13 1 O13 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H3 1 C3 CONECT HO10 1 O10 CONECT HN4 1 N4 CONECT H52 1 C5 CONECT H62 1 C6 CONECT H7 1 C7 END HET SA2 43 HETSYN SA2 4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2 HETSYN 2 SA2 -TRANS-DECENEDIOIC ACID HETNAM SA2 (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN- HETNAM 2 SA2 1-YL]-3-SULFINO-D-VALINE FORMUL SA2 C13 H19 N1 O9 S1 RESIDUE SA3 59 CONECT O1 2 C6 HO1 CONECT C6 3 O1 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C11 CONECT C2 3 C3 N9 C1 CONECT N9 3 C2 C10 C31 CONECT C1 3 C6 C2 H1 CONECT C11 3 C3 C15 C10 CONECT C15 3 C11 C18 C14 CONECT C18 3 C15 O37 N17 CONECT O37 1 C18 CONECT N17 3 C18 C16 H17 CONECT C14 3 C15 C16 C13 CONECT C16 3 N17 C14 O38 CONECT O38 1 C16 CONECT C13 3 C14 C21 C12 CONECT C21 3 C13 C20 C25 CONECT C20 3 C21 N19 C22 CONECT N19 3 C20 C12 H19 CONECT C12 3 C13 N19 C10 CONECT C10 3 N9 C11 C12 CONECT C25 3 C21 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 O2 CONECT C22 3 C20 C23 H22 CONECT O2 2 C23 HO2 CONECT C31 4 N9 C32 O5 H31 CONECT C32 4 C31 O32 C33 H32 CONECT O32 2 C32 H6 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 H3 CONECT C34 4 C33 O34 C35 H34 CONECT O34 2 C34 H2 CONECT C35 4 C34 C36 O5 H35 CONECT C36 4 C35 O36 H361 H362 CONECT O36 2 C36 H36 CONECT O5 2 C31 C35 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H17 1 N17 CONECT H19 1 N19 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H22 1 C22 CONECT HO2 1 O2 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H6 1 O32 CONECT H33 1 C33 CONECT H3 1 O33 CONECT H34 1 C34 CONECT H2 1 O34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H36 1 O36 END HET SA3 59 HETNAM SA3 2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13-TET HETNAM 2 SA3 RAHYDROINDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5,7-DIONE FORMUL SA3 C26 H21 N3 O9 RESIDUE SA8 50 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB ND HG1 HG2 CONECT ND 3 CG CE C5' CONECT CE 4 ND HE1 HE2 HE3 CONECT C5' 4 ND C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET SA8 50 HETSYN SA8 5'-[N-[(3S)-3-AMINO-3-CARBOXYPROPYL]-N-METHYLAMINO]-5'- HETSYN 2 SA8 DEOXYADENOSINE HETNAM SA8 S-5'-AZAMETHIONINE-5'-DEOXYADENOSINE FORMUL SA8 C15 H23 N7 O5 RESIDUE SAA 22 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O8 C9 C10 CONECT O8 2 C7 HO8 CONECT C9 4 C7 H91 H92 H93 CONECT C10 3 C7 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO2 1 O2 END HET SAA 22 HETSYN SAA (S)-2-HYDROXY-2-PHENYLPROPIONIC ACID;(S)-ALPHA-METHYLMA HETSYN 2 SAA NDELIC ACID HETNAM SAA (S)-ATROLACTIC ACID FORMUL SAA C9 H10 O3 RESIDUE SAB 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 N CONECT O7 1 C7 CONECT N 3 C7 C1' HN CONECT C1' 4 N C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' N4' H4'1 H4'2 CONECT N4' 3 C4' HN41 HN42 CONECT S 4 C4 O1S O2S N3S CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 S HN31 HN32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT HN31 1 N3S CONECT HN32 1 N3S END HET SAB 35 HETNAM SAB 4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BENZAMIDE FORMUL SAB C11 H17 N3 O3 S1 RESIDUE SAC 19 CONECT C1A 3 C2A OAC N CONECT C2A 4 C1A H2A1 H2A2 H2A3 CONECT OAC 1 C1A CONECT N 3 C1A CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG END HET SAC 19 HETNAM SAC N-ACETYL-SERINE FORMUL SAC C5 H9 N1 O4 RESIDUE SAD 70 CONECT PA 4 O1A O2A O5B C3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C3 4 PA PN H31 H32 CONECT PN 4 C3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HON2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C2N H1D CONECT C2N 3 C1D N3N SE1N CONECT N3N 2 C2N C4N CONECT C4N 3 N3N C5N C6N CONECT C5N 3 C4N SE1N HN5 CONECT SE1N 2 C2N C5N CONECT C6N 3 C4N O6N N6N CONECT O6N 1 C6N CONECT N6N 3 C6N H61N H62N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H31 1 C3 CONECT H32 1 C3 CONECT HON2 1 O2N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT HN5 1 C5N CONECT H61N 1 N6N CONECT H62N 1 N6N END HET SAD 70 HETNAM SAD BETA-METHYLENE-SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCL HETNAM 2 SAD EOTIDE FORMUL SAD C20 H27 N7 O13 P2 Se1 RESIDUE SAE 68 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HON2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C2N H1D CONECT C2N 3 C1D N3N SE1N CONECT N3N 2 C2N C4N CONECT C4N 3 N3N C5N C6N CONECT C5N 3 C4N SE1N HN5 CONECT SE1N 2 C2N C5N CONECT C6N 3 C4N O6N N6N CONECT O6N 1 C6N CONECT N6N 3 C6N H61N H62N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HON2 1 O2N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT HN5 1 C5N CONECT H61N 1 N6N CONECT H62N 1 N6N END HET SAE 68 HETNAM SAE SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE FORMUL SAE C19 H25 N7 O14 P2 Se1 RESIDUE SAF 27 CONECT C1 3 C6 C40 H1 CONECT C3 3 C4 C40 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 H4 CONECT N2 3 C7 C8 C9 CONECT C7 4 N2 H7C1 H7C2 H7C3 CONECT C8 4 N2 H8C1 H8C2 H8C3 CONECT C9 4 N2 C10 C40 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C40 3 C1 C3 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 O4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET SAF 27 HETNAM SAF 3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENOL FORMUL SAF C10 H15 N1 O1 RESIDUE SAG 39 CONECT F3 1 C3 CONECT C3 3 F3 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 O8 H7C1 H7C2 CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 C15 CONECT C15 3 C12 N16 H15 CONECT N16 2 C15 C17 CONECT C17 4 N16 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 H211 H212 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 N21 CONECT H212 1 N21 END HET SAG 39 HETSYN SAG SAFINAMIDE HETNAM SAG (S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE] FORMUL SAG C17 H17 F1 N2 O2 RESIDUE SAH 46 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5' CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SAH 46 HETNAM SAH S-ADENOSYL-L-HOMOCYSTEINE FORMUL SAH C14 H20 N6 O5 S1 RESIDUE SAI 46 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SE HG1 HG2 CONECT SE 2 CG C5' CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C5' 4 SE C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SAI 46 HETNAM SAI S-ADENOSYL-L-HOMOSELENOCYSTEINE FORMUL SAI C14 H20 N6 O5 Se1 RESIDUE SAL 16 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O2 2 C2 HO2 CONECT HO2' 1 O2' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET SAL 16 HETSYN SAL SALICYLIC ACID HETNAM SAL 2-HYDROXYBENZOIC ACID FORMUL SAL C7 H6 O3 RESIDUE SAM 49 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 3 CG CE C5' CONECT CE 4 SD HE1 HE2 HE3 CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SAM 49 HETNAM SAM S-ADENOSYLMETHIONINE FORMUL SAM C15 H22 N6 O5 S1 RESIDUE SAN 19 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 HN11 HN12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C4 N2 O1 O2 CONECT N2 3 S HN21 HN22 CONECT O1 1 S CONECT O2 1 S CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET SAN 19 HETNAM SAN SULFANILAMIDE FORMUL SAN C6 H8 N2 O2 S1 RESIDUE SAP 47 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SAP 47 HETNAM SAP ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE FORMUL SAP C10 H16 N5 O12 P3 S1 RESIDUE SAR 13 CONECT N 3 CA CN H CONECT CA 4 N C HA2 HA3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N HN1 HN2 HN3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HXT 1 OXT END HET SAR 13 HETNAM SAR SARCOSINE FORMUL SAR C3 H7 N1 O2 RESIDUE SAS 42 CONECT C1 3 C2 N1 N2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N1 H5 CONECT N1 2 C1 C5 CONECT N2 3 C1 S1 HN2 CONECT S1 4 N2 O1 O2 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N3 2 C9 N4 CONECT N4 2 N3 C12 CONECT C12 3 N4 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 O3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C14 O4 O5 CONECT O3 2 C15 HO3 CONECT O4 1 C18 CONECT O5 2 C18 HO5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET SAS 42 HETSYN SAS SULFASALAZINE HETNAM SAS 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO) HETNAM 2 SAS BENZOIC ACID FORMUL SAS C18 H14 N4 O5 S1 RESIDUE SAZ 41 CONECT C01 4 C02 C03 N35 H01 CONECT C02 4 C01 C05 H021 H022 CONECT C03 4 C01 C07 H031 H032 CONECT C05 3 C02 C25 H05 CONECT C07 4 C03 C25 H071 H072 CONECT C08 3 C09 C13 H08 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 N35 H101 H102 CONECT C13 3 C08 C16 C17 CONECT C16 4 C13 H161 H162 H163 CONECT C17 4 C13 H171 H172 H173 CONECT C25 3 C05 C07 C26 CONECT C26 4 C25 H261 H262 H263 CONECT N35 4 C01 C10 C36 H35 CONECT C36 4 N35 H361 H362 H363 CONECT H01 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H05 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H08 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H35 1 N35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET SAZ 41 HETSYN SAZ (4S)-7-AZABISABOLENE; S-AZABISABOLENE HETNAM SAZ (1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENA HETNAM 2 SAZ MINIUM FORMUL SAZ C14 H26 N1 1+ RESIDUE SB 1 END HET SB 1 HETNAM SB ANTIMONY (III) ION FORMUL SB Sb1 3+ RESIDUE SB1 70 CONECT N1 3 C2 C21 C25 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 C26 C27 CONECT C5 4 C4 O6 H51 H52 CONECT O6 2 C5 C7 CONECT C7 3 O6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 3 O19 O20 C21 CONECT O20 1 C20 CONECT C21 4 N1 C20 C22 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N1 C24 H251 H252 CONECT C26 4 C4 H261 H262 H263 CONECT C27 4 C4 H271 H272 H273 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET SB1 70 HETNAM SB1 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBIC HETNAM 2 SB1 YCLO[19.4.0] PENTACOSANE FORMUL SB1 C24 H39 N1 O6 RESIDUE SB2 43 CONECT O2 1 S1 CONECT C1 4 S1 H11 H12 H13 CONECT S1 3 O2 C1 CA3 CONECT CA1 3 CA2 CA6 HA1 CONECT CA2 3 CA1 CA3 HA2 CONECT CA3 3 S1 CA2 CA4 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 CC2 CONECT NB1 2 CB2 CB6 CONECT CB2 3 NB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 CC5 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 NB1 CB5 HB6 CONECT NC1 3 CC2 CC5 HN1 CONECT CC2 3 CA6 NC1 NC3 CONECT NC3 2 CC2 CC4 CONECT CC4 3 NC3 CC5 CD6 CONECT CC5 3 CB4 NC1 CC4 CONECT CD1 3 CD2 CD6 HD1 CONECT CD2 3 CD1 CD3 HD2 CONECT CD3 3 CD2 CD4 FD3 CONECT CD4 3 CD3 CD5 HD4 CONECT CD5 3 CD4 CD6 HD5 CONECT CD6 3 CC4 CD1 CD5 CONECT FD3 1 CD3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HN1 1 NC1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD4 1 CD4 CONECT HD5 1 CD5 END HET SB2 43 HETNAM SB2 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H- HETNAM 2 SB2 IMIDAZOL-4-YL]-PYRIDINE FORMUL SB2 C21 H16 F1 N3 O1 S1 RESIDUE SB3 68 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C8 CONECT O1 1 C1 CONECT O2 2 C1 C15 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 C11 C13 C14 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C10 H131 H132 H133 CONECT C14 4 C10 H141 H142 H143 CONECT C15 4 O2 C16 C24 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C15 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET SB3 68 HETNAM SB3 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)- HETNAM 2 SB3 2-PIPERIDINE CARBOXYLATE FORMUL SB3 C28 H35 N1 O4 RESIDUE SB4 44 CONECT CA1 4 CA2 CA6 H11 H12 CONECT CA2 4 CA1 NA3 H21 H22 CONECT NA3 3 CA2 CA4 HN3 CONECT CA4 4 NA3 CA5 H41 H42 CONECT CA5 4 CA4 CA6 H51 H52 CONECT CA6 4 CA1 CA5 ND1 H6 CONECT CB1 3 CB2 CB6 HB1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 FB7 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 CD4 CONECT FB7 1 CB3 CONECT CC1 3 CC2 CC6 HC1 CONECT CC2 3 CC1 NC3 CD5 CONECT NC3 2 CC2 CC4 CONECT CC4 3 NC3 NC5 NC7 CONECT NC5 2 CC4 CC6 CONECT CC6 3 CC1 NC5 HC6 CONECT NC7 3 CC4 HN71 HN72 CONECT ND1 3 CA6 CD2 CD5 CONECT CD2 3 ND1 ND3 H2 CONECT ND3 2 CD2 CD4 CONECT CD4 3 CB6 ND3 CD5 CONECT CD5 3 CC2 ND1 CD4 CONECT H11 1 CA1 CONECT H12 1 CA1 CONECT H21 1 CA2 CONECT H22 1 CA2 CONECT HN3 1 NA3 CONECT H41 1 CA4 CONECT H42 1 CA4 CONECT H51 1 CA5 CONECT H52 1 CA5 CONECT H6 1 CA6 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HC1 1 CC1 CONECT HC6 1 CC6 CONECT HN71 1 NC7 CONECT HN72 1 NC7 CONECT H2 1 CD2 END HET SB4 44 HETSYN SB4 SB220025 HETNAM SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIM HETNAM 2 SB4 IDINYL)-IMIDAZOLE FORMUL SB4 C18 H19 F1 N6 RESIDUE SB5 39 CONECT FA1 1 CA2 CONECT CA1 3 CA2 CA6 HCA1 CONECT CA2 3 FA1 CA1 CA3 CONECT CA3 3 CA2 CA4 HCA3 CONECT CA4 3 CA3 CA5 HCA4 CONECT CA5 3 CA4 CA6 CC3 CONECT CA6 3 CA1 CA5 HCA6 CONECT CB1 3 NB2 CB6 HCB1 CONECT NB2 2 CB1 CB3 CONECT CB3 3 NB2 NB4 NB7 CONECT NB4 2 CB3 CB5 CONECT CB5 3 NB4 CB6 CC2 CONECT CB6 3 CB1 CB5 HCB6 CONECT NB7 3 CB3 HN71 HN72 CONECT NC1 3 CC2 CC5 CD1 CONECT CC2 3 CB5 NC1 CC3 CONECT CC3 3 CA5 CC2 NC4 CONECT NC4 2 CC3 CC5 CONECT CC5 3 NC1 NC4 HCC5 CONECT CD1 4 NC1 CE1 HCD1 HCD2 CONECT CE1 4 CD1 CE2 CE3 HCE1 CONECT CE2 4 CE1 CE3 HC21 HC22 CONECT CE3 4 CE1 CE2 HC31 HC32 CONECT HCA1 1 CA1 CONECT HCA3 1 CA3 CONECT HCA4 1 CA4 CONECT HCA6 1 CA6 CONECT HCB1 1 CB1 CONECT HCB6 1 CB6 CONECT HN71 1 NB7 CONECT HN72 1 NB7 CONECT HCC5 1 CC5 CONECT HCD1 1 CD1 CONECT HCD2 1 CD1 CONECT HCE1 1 CE1 CONECT HC21 1 CE2 CONECT HC22 1 CE2 CONECT HC31 1 CE3 CONECT HC32 1 CE3 END HET SB5 39 HETNAM SB5 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIM HETNAM 2 SB5 IDINYL)IMIDAZOLE FORMUL SB5 C17 H16 F1 N5 RESIDUE SB6 38 CONECT FA1 1 CA2 CONECT CA1 3 CA2 CA6 HCA1 CONECT CA2 3 FA1 CA1 CA3 CONECT CA3 3 CA2 CA4 HCA3 CONECT CA4 3 CA3 CA5 HCA4 CONECT CA5 3 CA4 CA6 CC3 CONECT CA6 3 CA1 CA5 HCA6 CONECT CB1 3 NB2 CB6 HCB1 CONECT NB2 2 CB1 CB3 CONECT CB3 3 NB2 CB4 HCB3 CONECT CB4 3 CB3 CB5 HCB4 CONECT CB5 3 CB4 CB6 CC2 CONECT CB6 3 CB1 CB5 HCB6 CONECT NC1 3 CC2 CC5 CD1 CONECT CC2 3 CB5 NC1 CC3 CONECT CC3 3 CA5 CC2 NC4 CONECT NC4 2 CC3 CC5 CONECT CC5 3 NC1 NC4 HCC5 CONECT CD1 4 NC1 CE1 HCD1 HCD2 CONECT CE1 4 CD1 CE2 CE3 HCE1 CONECT CE2 4 CE1 CE3 HE21 HE22 CONECT CE3 4 CE1 CE2 HE31 HE32 CONECT HCA1 1 CA1 CONECT HCA3 1 CA3 CONECT HCA4 1 CA4 CONECT HCA6 1 CA6 CONECT HCB1 1 CB1 CONECT HCB3 1 CB3 CONECT HCB4 1 CB4 CONECT HCB6 1 CB6 CONECT HCC5 1 CC5 CONECT HCD1 1 CD1 CONECT HCD2 1 CD1 CONECT HCE1 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE31 1 CE3 CONECT HE32 1 CE3 END HET SB6 38 HETSYN SB6 SB216995; PYRIDINYLIMIDAZOLE HETNAM SB6 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)- HETNAM 2 SB6 IMIDAZOLE FORMUL SB6 C18 H16 F1 N3 RESIDUE SB7 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C11 H81 H82 CONECT C11 4 C8 N14 H111 H112 CONECT N14 3 C11 O22 C24 CONECT O22 2 N14 H22 CONECT C24 4 N14 O25 H241 H242 CONECT O25 2 C24 H25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H22 1 O22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 END HET SB7 28 HETSYN SB7 SB-485345 HETNAM SB7 [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL FORMUL SB7 C10 H15 N1 O2 RESIDUE SB8 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O24 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O24 2 C4 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 N29 H261 H262 CONECT N29 3 C26 O32 C34 CONECT O32 2 N29 H32 CONECT C34 3 N29 O35 H34 CONECT O35 1 C34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H32 1 O32 CONECT H34 1 C34 END HET SB8 36 HETSYN SB8 SB-543668 HETNAM SB8 2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE FORMUL SB8 C16 H15 N1 O4 RESIDUE SB9 28 CONECT C1 3 N2 C6 C7 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 H71 H72 H73 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 4 C12 N18 H151 H152 CONECT N18 3 C15 O21 C23 CONECT O21 2 N18 H21 CONECT C23 3 N18 O24 H23 CONECT O24 1 C23 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H21 1 O21 CONECT H23 1 C23 END HET SB9 28 HETSYN SB9 SB-505684 HETNAM SB9 HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE FORMUL SB9 C10 H14 N2 O2 RESIDUE SBA 65 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C7 4 C1 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O27 N10 CONECT O27 1 C9 CONECT N10 3 C9 C11 HNA CONECT C11 4 N10 C12 C19 H11 CONECT C12 3 C11 N13 O28 CONECT N13 3 C12 C14 HND CONECT C14 4 N13 C15 C23 H14 CONECT C15 4 C14 O29 C16 H15 CONECT C23 4 C14 C24 H231 H232 CONECT C24 4 C23 C25 C26 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C19 4 C11 C20 H191 H192 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT O28 1 C12 CONECT O29 2 C15 HOT CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HNA 1 N10 CONECT H11 1 C11 CONECT HND 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HOT 1 O29 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SBA 65 HETNAM SBA CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKE HETNAM 2 SBA TONE FORMUL SBA C22 H36 N2 O5 RESIDUE SBB 47 CONECT C01 3 C02 C06 HC1 CONECT C02 3 C01 C03 HC2 CONECT C03 3 C02 C04 S14 CONECT C04 3 C03 C05 HC4 CONECT C05 3 C04 C06 HC5 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 HN9 CONECT C10 4 N09 C11 H101 H102 CONECT C11 4 C10 C12 C25 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT S14 4 C03 N15 O16 O17 CONECT N15 3 S14 H151 H152 CONECT O16 1 S14 CONECT O17 1 S14 CONECT C18 3 C19 C20 H18 CONECT C19 3 C18 N21 H19 CONECT C20 3 C18 C22 C23 CONECT N21 3 C19 C22 H21 CONECT C22 3 C20 N21 C24 CONECT C23 3 C20 C25 H23 CONECT C24 3 C22 C26 H24 CONECT C25 3 C11 C23 C26 CONECT C26 3 C24 C25 H26 CONECT HC1 1 C01 CONECT HC2 1 C02 CONECT HC4 1 C04 CONECT HC5 1 C05 CONECT HN9 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 END HET SBB 47 HETNAM SBB N-[2-(1H-INDOL-5-YL)-BUTYL]-4-SULFAMOYL-BENZAMIDE FORMUL SBB C19 H21 N3 O3 S1 RESIDUE SBC 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S22 CONECT N7 3 C3 C8 N11 CONECT C8 3 N7 C9 C12 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 N11 C19 CONECT N11 2 N7 C10 CONECT C12 3 C8 C15 C16 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C12 C14 N17 CONECT C16 3 C12 N18 H16 CONECT N17 3 C15 N18 H17 CONECT N18 2 C16 N17 CONECT C19 3 C10 N20 O21 CONECT N20 3 C19 H201 H202 CONECT O21 1 C19 CONECT S22 4 C6 O23 O24 N25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT N25 3 S22 H251 H252 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 N17 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H251 1 N25 CONECT H252 1 N25 END HET SBC 37 HETSYN SBC 1-(4-SULFAMOYL-PHENYL)-1,4,5,6-TETRAHYDRO-BENZO-DIPYRAZ HETSYN 2 SBC OLE-3-CARBOXYLIC ACID AMIDE HETNAM SBC 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]I HETNAM 2 SBC NDAZOLE-3-CARBOXAMIDE FORMUL SBC C15 H12 N6 O3 S1 RESIDUE SBD 48 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA O3 HB2 HB3 CONECT O3 2 CB B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N13 3 C12 C14 HN3 CONECT C12 4 N13 C11 B H12 CONECT C11 4 C12 C1 H111 H112 CONECT C1 3 C11 C10 C2 CONECT C10 3 C1 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT B 4 O3 C12 O1 O2 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 H161 H162 H163 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN3 1 N13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET SBD 48 HETNAM SBD D-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE FORMUL SBD C17 H22 B1 N2 O6 1- RESIDUE SBE 11 CONECT BD 3 OE1 OE2 OE3 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT OE3 2 BD HE3 CONECT CZ1 4 OE1 CZ2 HZ12 HZ13 CONECT CZ2 4 OE2 CZ1 HZ22 HZ23 CONECT HE3 1 OE3 CONECT HZ12 1 CZ1 CONECT HZ13 1 CZ1 CONECT HZ22 1 CZ2 CONECT HZ23 1 CZ2 END HET SBE 11 HETNAM SBE 1,3,2-DIOXABOROLAN-2-OL FORMUL SBE C2 H5 B1 O3 RESIDUE SBG 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT C 3 CA O OXT CONECT O 1 C CONECT O2 1 P1 CONECT P1 4 OG O2 O1 C1 CONECT O1 2 P1 H1 CONECT C1 4 P1 H1C1 H1C2 H1C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1 1 O1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET SBG 21 HETNAM SBG O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE FORMUL SBG C4 H10 N1 O5 P1 RESIDUE SBH 29 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT P1 4 O1 O2 O3 O4 CONECT O4 2 P1 P2 CONECT O5 1 P2 CONECT O6 2 P2 HO6 CONECT P2 4 O4 O5 O6 O7 CONECT O7 2 P2 C1 CONECT C1 4 O7 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 O8 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 BR1 H51 H52 CONECT O8 2 C3 HO8 CONECT BR1 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO8 1 O8 END HET SBH 29 HETNAM SBH (S)-4-BROMO-3-HYDROXY-3-METHYLBUTYL DIPHOSPHATE FORMUL SBH C5 H13 Br1 O8 P2 RESIDUE SBI 26 CONECT C1 3 F1 C2 C11 CONECT F1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O1 C10 CONECT O1 2 C4 C5 CONECT C5 4 O1 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C9 N1 C10 CONECT C9 3 C7 O3 N2 CONECT O3 1 C9 CONECT N2 3 C9 C8 HN2 CONECT C8 3 N2 O2 N1 CONECT O2 1 C8 CONECT N1 3 C7 C8 HN1 CONECT C10 3 C4 C7 C11 CONECT C11 3 C1 C10 H11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H11 1 C11 END HET SBI 26 HETNAM SBI SORBINIL FORMUL SBI C11 H9 F1 N2 O3 RESIDUE SBL 48 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA O3 HB2 HB3 CONECT O3 2 CB B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N13 3 C12 C14 HN3 CONECT C12 4 N13 C11 B H12 CONECT C11 4 C12 C1 H111 H112 CONECT C1 3 C11 C10 C2 CONECT C10 3 C1 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT B 4 O3 C12 O1 O2 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 H161 H162 H163 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN3 1 N13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET SBL 48 HETNAM SBL L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE FORMUL SBL C17 H22 B1 N2 O6 1- RESIDUE SBN 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C4 O1 O2 C7 CONECT O1 1 S CONECT O2 1 S CONECT C7 3 S C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C7 C11 H12 CONECT N2 1 C13 CONECT C13 2 C3 N2 CONECT N1 3 C2 HN11 HN12 CONECT C14 4 C9 H141 H142 H143 CONECT C15 4 C11 H151 H152 H153 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET SBN 34 HETNAM SBN 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE FORMUL SBN C15 H14 N2 O2 S1 RESIDUE SBO 7 CONECT SB 3 O1 O2 O3 CONECT O1 2 SB H11 CONECT O2 2 SB H21 CONECT O3 2 SB H31 CONECT H11 1 O1 CONECT H21 1 O2 CONECT H31 1 O3 END HET SBO 7 HETNAM SBO TRIHYDROXYANTIMONITE(III) FORMUL SBO H3 O3 Sb1 RESIDUE SBP 28 CONECT BD 3 OE1 OE2 OE3 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT OE3 2 BD CZ3 CONECT CZ2 4 OE2 CZ3 HZ22 HZ23 CONECT CZ3 4 OE3 CZ2 HZ32 HZ33 CONECT CZ1 4 OE1 CH HZ12 HZ13 CONECT CH 4 CZ1 CQ HH2 HH3 CONECT CQ 4 CH NI HQ2 HQ3 CONECT NI 3 CQ CK HI CONECT CK 3 NI NL1 NL2 CONECT NL1 3 CK HL11 HL12 CONECT NL2 3 CK HL21 HL22 CONECT HZ22 1 CZ2 CONECT HZ23 1 CZ2 CONECT HZ32 1 CZ3 CONECT HZ33 1 CZ3 CONECT HZ12 1 CZ1 CONECT HZ13 1 CZ1 CONECT HH2 1 CH CONECT HH3 1 CH CONECT HQ2 1 CQ CONECT HQ3 1 CQ CONECT HI 1 NI CONECT HL11 1 NL1 CONECT HL12 1 NL1 CONECT HL21 1 NL2 CONECT HL22 1 NL2 END HET SBP 28 HETNAM SBP [3-(1,3,2-DIOXABOROLAN-2-YLOXY)PROPYL]GUANIDINE FORMUL SBP C6 H15 B1 N3 O3 1+ RESIDUE SBR 47 CONECT C01 4 C02 N17 HC11 HC12 CONECT C02 4 C01 C03 C26 HC2 CONECT C03 4 C02 N04 HC31 HC32 CONECT N04 3 C03 C05 HN4 CONECT C05 3 N04 O06 C07 CONECT O06 1 C05 CONECT C07 3 C05 C08 C12 CONECT C08 3 C07 C09 HC8 CONECT C09 3 C08 C10 HC9 CONECT C10 3 C09 C11 S13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT S13 4 C10 O14 O15 NP6 CONECT O14 1 S13 CONECT O15 1 S13 CONECT NP6 3 S13 HN61 HN62 CONECT N17 3 C01 C18 C20 CONECT C18 3 N17 C19 H18 CONECT C19 3 C18 C25 H19 CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C19 C20 C24 CONECT C26 4 C02 H261 H262 H263 CONECT HC11 1 C01 CONECT HC12 1 C01 CONECT HC2 1 C02 CONECT HC31 1 C03 CONECT HC32 1 C03 CONECT HN4 1 N04 CONECT HC8 1 C08 CONECT HC9 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN61 1 NP6 CONECT HN62 1 NP6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SBR 47 HETNAM SBR (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAM HETNAM 2 SBR IDE FORMUL SBR C19 H21 N3 O3 S1 RESIDUE SBS 47 CONECT C01 4 C02 NP7 HC11 HC12 CONECT C02 4 C01 C03 C26 HC2 CONECT C03 4 C02 N04 HC31 HC32 CONECT N04 3 C03 C05 HN4 CONECT C05 3 N04 O06 C07 CONECT O06 1 C05 CONECT C07 3 C05 C08 C12 CONECT C08 3 C07 C09 HC8 CONECT C09 3 C08 C10 HC9 CONECT C10 3 C09 C11 S13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT S13 4 C10 O14 O15 NP6 CONECT O14 1 S13 CONECT O15 1 S13 CONECT NP6 3 S13 HN61 HN62 CONECT NP7 3 C01 C18 C20 CONECT C18 3 NP7 C19 H18 CONECT C19 3 C18 C25 H19 CONECT C20 3 NP7 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C19 C20 C24 CONECT C26 4 C02 H261 H262 H263 CONECT HC11 1 C01 CONECT HC12 1 C01 CONECT HC2 1 C02 CONECT HC31 1 C03 CONECT HC32 1 C03 CONECT HN4 1 N04 CONECT HC8 1 C08 CONECT HC9 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN61 1 NP6 CONECT HN62 1 NP6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SBS 47 HETNAM SBS (S)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAM HETNAM 2 SBS IDE FORMUL SBS C19 H21 N3 O3 S1 RESIDUE SBT 15 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 OH H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT OH 2 C2 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO 1 OH END HET SBT 15 HETNAM SBT 2-BUTANOL FORMUL SBT C4 H10 O1 RESIDUE SBU 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H2 H21 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET SBU 14 HETNAM SBU SEC-BUTYL GROUP FORMUL SBU C4 H10 RESIDUE SBX 74 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C8 CONECT O1 1 C1 CONECT O2 2 C1 C15 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 C11 C13 C14 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C10 H131 H132 H133 CONECT C14 4 C10 H141 H142 H143 CONECT C15 4 O2 C16 C24 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C15 C25 C29 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C24 C28 H291 H292 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET SBX 74 HETNAM SBX 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOX HETNAM 2 SBX YPENTYL)-2-PIPERIDINE CARBOXYLATE FORMUL SBX C28 H41 N1 O4 RESIDUE SBZ 30 CONECT BD 3 OE1 OE2 OE3 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT OE3 2 BD CZ3 CONECT CZ2 4 OE2 CZ3 HZ22 HZ23 CONECT CZ3 4 OE3 CZ2 HZ32 HZ33 CONECT CZ1 4 OE1 CH HZ12 HZ13 CONECT CH 3 CZ1 CQ1 CQ2 CONECT CQ1 3 CH CI1 HQ1 CONECT CQ2 3 CH CI2 HQ2 CONECT CI1 3 CQ1 CK HI1 CONECT CI2 3 CQ2 CK HI2 CONECT CK 3 CI1 CI2 CL CONECT CL 3 CK NM1 NM2 CONECT NM1 3 CL HM12 HM13 CONECT NM2 3 CL HM22 HM23 CONECT HZ22 1 CZ2 CONECT HZ23 1 CZ2 CONECT HZ32 1 CZ3 CONECT HZ33 1 CZ3 CONECT HZ12 1 CZ1 CONECT HZ13 1 CZ1 CONECT HQ1 1 CQ1 CONECT HQ2 1 CQ2 CONECT HI1 1 CI1 CONECT HI2 1 CI2 CONECT HM12 1 NM1 CONECT HM13 1 NM1 CONECT HM22 1 NM2 CONECT HM23 1 NM2 END HET SBZ 30 HETNAM SBZ [4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE FORMUL SBZ C10 H14 B1 N2 O3 1+ RESIDUE SC 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 S2P OP3 CONECT OP1 2 P HOP1 CONECT S2P 1 P CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET SC 34 HETNAM SC 2-DEOXY-CYTIDINE-5'-THIOPHOSPHORATE FORMUL SC C9 H14 N3 O6 P1 S1 RESIDUE SC1 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 C8 CONECT O4 1 C7 CONECT O5 2 C7 HO5 CONECT P1 4 O1 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O8 2 P1 HO8 CONECT C8 4 O3 C9 C10 P2 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 O9 O10 CONECT O9 1 C10 CONECT O10 2 C10 H10 CONECT P2 4 C8 O11 O12 O13 CONECT O11 2 P2 H11 CONECT O12 1 P2 CONECT O13 2 P2 H13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 O10 CONECT H11 1 O11 CONECT H13 1 O13 END HET SC1 41 HETNAM SC1 [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-H HETNAM 2 SC1 YDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID FORMUL SC1 C10 H16 O13 P2 RESIDUE SC2 19 CONECT C 3 CA O OXT CONECT CB 4 CA SG HBC1 HBC2 CONECT CT 3 N OT CM CONECT CA 4 C CB N HA CONECT N 3 CT CA H CONECT O 2 C HB CONECT OXT 1 C CONECT OT 1 CT CONECT CM 4 CT HMC1 HMC2 HMC3 CONECT SG 2 CB HSG CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB 1 O CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT HSG 1 SG END HET SC2 19 HETNAM SC2 N-ACETYL-L-CYSTEINE FORMUL SC2 C5 H9 N1 O3 S1 RESIDUE SC3 49 CONECT N1 3 C2 C6 C24 CONECT C2 3 N1 N3 O25 CONECT N3 3 C2 C4 C26 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O23 CONECT N7 3 C5 C8 C16 CONECT C8 3 N7 N9 N10 CONECT N9 2 C4 C8 CONECT N10 3 C8 C11 C15 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 4 C12 C14 H131 H132 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 N10 C14 H151 H152 CONECT C16 4 N7 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O23 1 C6 CONECT C24 4 N1 H241 H242 H243 CONECT O25 1 C2 CONECT C26 4 N3 H261 H262 H263 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SC3 49 HETNAM SC3 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURI HETNAM 2 SC3 NE-2,6-DIONE FORMUL SC3 C18 H23 N6 O2 1+ RESIDUE SC4 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT CL2 1 C16 CONECT CL3 1 C20 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O3 CONECT O1 2 C3 C7 CONECT C7 4 O1 C8 H71 H72 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C8 3 C7 C13 C9 CONECT C9 3 C10 C8 H9 CONECT O3 2 C6 C21 CONECT C21 4 O3 H211 H212 H213 CONECT C14 4 C11 O2 H141 H142 CONECT O2 2 C14 C15 CONECT C16 3 CL2 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 CL3 C19 C15 CONECT C15 3 O2 C16 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET SC4 44 HETNAM SC4 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO- HETNAM 2 SC4 PHENYL-OXYMETHYL]-BENZENE FORMUL SC4 C21 H17 Cl3 O3 RESIDUE SC5 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 H71 H72 H73 CONECT C8 4 C4 C7 N3 H8 CONECT C9 4 C10 N2 H91 H92 CONECT C10 4 C9 O1 O2 H10 CONECT O1 2 C10 HO1 CONECT O2 2 C10 HO2 CONECT N1 3 C11 C15 HN1 CONECT C11 4 N1 N2 N3 H11 CONECT N2 3 C9 C11 HN2 CONECT N3 3 C8 C11 HN3 CONECT C12 4 N4 C18 H121 H122 CONECT N4 3 C12 HN41 HN42 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N1 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C13 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET SC5 50 HETSYN SC5 SC45647 HETNAM SC5 2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1-PHENYLET HETNAM 2 SC5 HYL]AMINO}METHYL)AMINO]ETHANE-1,1-DIOL FORMUL SC5 C18 H26 N4 O2 RESIDUE SCA 95 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 HOB CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 HOM CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 H7 CONECT CP9 4 CPA H91 H92 H93 CONECT CP8 4 CPA H81 H82 H83 CONECT OP3 2 CP7 HO3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 H51 H52 CONECT CP4 4 CP5 CP3 H41 H42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 H21 H22 CONECT CP1 4 CP2 S H11 H12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 HOW CONECT O33 2 P3 HOX CONECT S 2 CP1 CS1 CONECT CS1 3 S OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 3 CS3 OS4 OS5 CONECT OS4 2 CS4 HO4 CONECT OS5 1 CS4 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOB 1 O11 CONECT HOM 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT H7 1 CP7 CONECT H91 1 CP9 CONECT H92 1 CP9 CONECT H93 1 CP9 CONECT H81 1 CP8 CONECT H82 1 CP8 CONECT H83 1 CP8 CONECT HO3 1 OP3 CONECT HN2 1 NP2 CONECT H51 1 CP5 CONECT H52 1 CP5 CONECT H41 1 CP4 CONECT H42 1 CP4 CONECT HN1 1 NP1 CONECT H21 1 CP2 CONECT H22 1 CP2 CONECT H11 1 CP1 CONECT H12 1 CP1 CONECT HOW 1 O32 CONECT HOX 1 O33 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HO4 1 OS4 END HET SCA 95 HETNAM SCA SUCCINYL-COENZYME A FORMUL SCA C25 H40 N7 O19 P3 S1 RESIDUE SCB 52 CONECT C1 4 O1 H11 H12A H13A CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21A H22A CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 C18 CONECT C4 3 N1 O2 C5 CONECT O2 1 C4 CONECT C5 3 C4 C6 S1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O3 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O3 C11 CONECT O3 2 C7 C10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 CL1 C15 CONECT CL1 1 C14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 O4 O5 CONECT O4 1 C17 CONECT O5 2 C17 HO5 CONECT S1 2 C5 C18 CONECT C18 3 N1 S1 N2 CONECT N2 2 C18 C19 CONECT C19 3 N2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HO5 1 O5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET SCB 52 HETNAM SCB 2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PH HETNAM 2 SCB ENYLIMINO)-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-FURYL)BE HETNAM 3 SCB NZOIC ACID FORMUL SCB C24 H19 Cl1 N2 O5 S1 RESIDUE SCC 9 CONECT S 2 C1 HS1 CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HS1 1 S END HET SCC 9 HETNAM SCC THIOETHYL GROUP FORMUL SCC C2 H6 S1 RESIDUE SCD 97 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HNP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HNP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 CPS HP11 HP12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT CPS 4 CP1 CS1 HPS1 HPS2 CONECT CS1 3 CPS OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 3 CS3 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 HOS5 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HOP3 1 OP3 CONECT HNP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HNP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT HPS1 1 CPS CONECT HPS2 1 CPS CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HOS5 1 OS5 END HET SCD 97 HETNAM SCD SUCCINYL(CARBADETHIA)-COENZYME A FORMUL SCD C26 H42 N7 O19 P3 RESIDUE SCG 51 CONECT O16 1 C10 CONECT C10 3 O16 C9 H10 CONECT C9 4 C10 C1 H91 H92 CONECT C1 4 C9 C6 C2 H1 CONECT C6 4 C1 C7 C5 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 H81 H82 CONECT C5 4 C6 O4 O11 H5 CONECT O4 2 C5 C3 CONECT C3 3 O4 C2 H3 CONECT C2 3 C1 C3 C12 CONECT C12 3 C2 O14 O13 CONECT O14 2 C12 C15 CONECT C15 4 O14 H151 H152 H153 CONECT O13 1 C12 CONECT O11 2 C5 C17 CONECT C17 4 O11 O22 C18 H17 CONECT O22 2 C17 C21 CONECT C21 4 O22 C23 C20 H21 CONECT C23 4 C21 O24 H231 H232 CONECT O24 2 C23 H24 CONECT C20 4 C21 O25 C19 H20 CONECT O25 2 C20 H25 CONECT C19 4 C20 O26 C18 H19 CONECT O26 2 C19 H26 CONECT C18 4 C17 C19 O27 H18 CONECT O27 2 C18 H27 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H20 1 C20 CONECT H25 1 O25 CONECT H19 1 C19 CONECT H26 1 O26 CONECT H18 1 C18 CONECT H27 1 O27 END HET SCG 51 HETSYN SCG SECOLOGANIN HETNAM SCG METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXO HETNAM 2 SCG ETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE FORMUL SCG C17 H24 O10 RESIDUE SCH 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET SCH 18 HETNAM SCH S-METHYL THIOCYSTEINE GROUP FORMUL SCH C4 H9 N1 O2 S2 RESIDUE SCI 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 2 CD CZ CONECT CZ 3 NE NH1 S CONECT NH1 3 CZ HN11 HN12 CONECT S 2 CZ HS CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HN11 1 NH1 CONECT HN12 1 NH1 CONECT HS 1 S CONECT HO2 1 OT2 END HET SCI 25 HETNAM SCI L-THIOCITRULLINE FORMUL SCI C6 H13 N3 O2 S1 RESIDUE SCK 50 CONECT O13 1 C12 CONECT C12 3 O13 O14 C11 CONECT O14 2 C12 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 4 C16 C20 C19 C18 CONECT C20 4 N17 H201 H202 H203 CONECT C19 4 N17 H191 H192 H193 CONECT C18 4 N17 H181 H182 H183 CONECT C11 4 C12 C6 H111 H112 CONECT C6 4 C11 C5 H61 H62 CONECT C5 3 C6 O7 O4 CONECT O7 1 C5 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 N1 H21 H22 CONECT N1 4 C2 C8 C9 C10 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 N1 H91 H92 H93 CONECT C10 4 N1 H101 H102 H103 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET SCK 50 HETSYN SCK SUCCINYLDICHOLINE HETNAM SCK 2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIM HETNAM 2 SCK ETHYLETHANAMINIUM) FORMUL SCK C14 H30 N2 O4 2+ RESIDUE SCL 23 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 O2 CONECT C8 3 C9 O3 O4 CONECT C9 4 C8 H91 H92 H93 CONECT N1 3 C7 O3 HN1 CONECT O1 2 C2 HO1 CONECT O2 1 C7 CONECT O3 2 C8 N1 CONECT O4 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET SCL 23 HETNAM SCL ACETIC ACID SALICYLOYL-AMINO-ESTER FORMUL SCL C9 H9 N1 O4 RESIDUE SCM 47 CONECT O1 2 C2 C6 CONECT C2 4 O1 C2M C3 H2 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 O5 C6 O1B CONECT O5 2 C5 HO5 CONECT C6 4 O1 C5 O2B H6 CONECT O1B 2 C5 C7 CONECT O2B 2 C6 C12 CONECT C7 4 O1B C8 C12 H7 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 C8M HN8 CONECT C8M 4 N8 H8M1 H8M2 H8M3 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 N10 C11 H10 CONECT N10 3 C10 C1M HN1 CONECT C1M 4 N10 H1M1 H1M2 H1M3 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 O2B C7 C11 H12 CONECT H2 1 C2 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HN1 1 N10 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H12 1 C12 END HET SCM 47 HETSYN SCM ACTINOSPECTACIN, ESPECTINOMICINA, CHX-3101 HETNAM SCM SPECTINOMYCIN FORMUL SCM C14 H24 N2 O7 RESIDUE SCN 3 CONECT S 1 C CONECT C 2 S N CONECT N 1 C END HET SCN 3 HETNAM SCN THIOCYANATE ION FORMUL SCN C1 N1 S1 1- RESIDUE SCO 96 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 HC8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4 HC1 CONECT C2' 4 C1' O2 C3' HC2' CONECT O2 2 C2' H02 CONECT C3' 4 C2' O3 C4' HC3 CONECT O3 2 C3' P3 CONECT P3 4 O3 O7 O8 O9 CONECT O7 2 P3 H07 CONECT O8 2 P3 HO8 CONECT O9 1 P3 CONECT C4' 4 C3' O4 C5' HC4 CONECT O4 2 C1' C4' CONECT C5' 4 C4' O5 HC51 HC52 CONECT O5 2 C5' P1 CONECT P1 4 O5 O1' O2' O3' CONECT O1' 2 P1 H01 CONECT O2' 1 P1 CONECT O3' 2 P1 P2 CONECT P2 4 O3' O4' O5' O6' CONECT O4' 1 P2 CONECT O5' 2 P2 HO5 CONECT O6' 2 P2 C11 CONECT C11 4 O6' C12 H111 H112 CONECT C12 4 C11 C13 C14 C15 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C12 O10 C9 H15 CONECT O10 2 C15 H10 CONECT C9 3 C15 O11 N8 CONECT O11 1 C9 CONECT N8 3 C9 C27 HN8 CONECT C27 4 N8 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 3 C26 O12 N34 CONECT O12 1 C25 CONECT N34 3 C25 C33 H34 CONECT C33 4 N34 C32 H331 H332 CONECT C32 4 C33 N31 H321 H322 CONECT N31 3 C32 C41 H31 CONECT C42 4 C41 C43 H421 H422 CONECT C41 3 N31 C42 O41 CONECT O41 1 C41 CONECT C43 4 C42 C44 H431 H432 CONECT C44 3 C43 O44 O45 CONECT O44 2 C44 H44 CONECT O45 1 C44 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC8 1 C8 CONECT HC1 1 C1' CONECT HC2' 1 C2' CONECT H02 1 O2 CONECT HC3 1 C3' CONECT H07 1 O7 CONECT HO8 1 O8 CONECT HC4 1 C4' CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT H01 1 O1' CONECT HO5 1 O5' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H10 1 O10 CONECT HN8 1 N8 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H34 1 N34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 N31 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 O44 END HET SCO 96 HETNAM SCO SUCCINAMIDE-COA FORMUL SCO C25 H41 N8 O19 P3 RESIDUE SCP 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O ND CONECT O 1 C CONECT ND 3 C OG HND CONECT OG 2 ND CB CONECT CB 4 CA OG HB1 HB2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HND 1 ND CONECT HB1 1 CB CONECT HB2 1 CB END HET SCP 38 HETSYN SCP PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE HETNAM SCP [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME HETNAM 2 SCP THYL]-N,O-CYCLOSERYLAMIDE FORMUL SCP C11 H16 N3 O7 P1 RESIDUE SCR 77 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C11 4 C12 O81 H111 H112 CONECT C12 4 C11 C13 O1 O10 CONECT C13 4 C12 C14 O91 H13 CONECT C14 4 C13 C15 O71 H14 CONECT C15 4 C14 C16 O10 H15 CONECT C16 4 C15 O51 H161 H162 CONECT O1 2 C1 C12 CONECT O2 2 C2 S2 CONECT O22 1 S2 CONECT O23 1 S2 CONECT O24 2 S2 H24 CONECT O3 2 C3 S3 CONECT O32 1 S3 CONECT O33 1 S3 CONECT O34 2 S3 H34 CONECT O4 2 C4 S4 CONECT O42 1 S4 CONECT O43 1 S4 CONECT O44 2 S4 H44 CONECT O5 2 C1 C5 CONECT O6 2 C6 S6 CONECT O62 1 S6 CONECT O63 1 S6 CONECT O64 2 S6 H64 CONECT O10 2 C12 C15 CONECT O51 2 C16 S14 CONECT O52 1 S14 CONECT O53 1 S14 CONECT O54 2 S14 H54 CONECT O71 2 C14 S13 CONECT O72 1 S13 CONECT O73 1 S13 CONECT O74 2 S13 H74 CONECT O81 2 C11 S11 CONECT O82 1 S11 CONECT O83 1 S11 CONECT O84 2 S11 H84 CONECT O91 2 C13 S12 CONECT O92 1 S12 CONECT O93 1 S12 CONECT O94 2 S12 H94 CONECT S2 4 O2 O22 O23 O24 CONECT S3 4 O3 O32 O33 O34 CONECT S4 4 O4 O42 O43 O44 CONECT S6 4 O6 O62 O63 O64 CONECT S11 4 O81 O82 O83 O84 CONECT S12 4 O91 O92 O93 O94 CONECT S13 4 O71 O72 O73 O74 CONECT S14 4 O51 O52 O53 O54 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 O24 CONECT H34 1 O34 CONECT H44 1 O44 CONECT H64 1 O64 CONECT H54 1 O54 CONECT H74 1 O74 CONECT H84 1 O84 CONECT H94 1 O94 END HET SCR 77 HETNAM SCR SUCROSE OCTASULFATE FORMUL SCR C12 H22 O35 S8 RESIDUE SCS 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CZ CONECT CE 4 CZ HE1 HE2 HE3 CONECT CZ 4 SD CE HZ2 HZ3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ END HET SCS 20 HETNAM SCS S,S-ETHYLTHIOCYSTEINE FORMUL SCS C5 H11 N1 O1 S2 RESIDUE SCT 34 CONECT O16 2 C12 H16 CONECT O18 2 C10 H18 CONECT O9 1 C11 CONECT O7 1 C6 CONECT N8 3 C17 C11 C2 CONECT N5 3 C11 C6 HN1 CONECT C1 4 C10 C13 C12 H1 CONECT C10 4 O18 C1 C14 H10 CONECT C14 4 C10 C17 H141 H142 CONECT C17 4 N8 C14 C13 C15 CONECT C13 4 C1 C17 C15 H13 CONECT C12 4 O16 C1 H121 H122 CONECT C11 3 O9 N8 N5 CONECT C15 4 C17 C13 H151 H152 CONECT C6 3 O7 N5 C4 CONECT C4 3 C6 C2 C3 CONECT C2 3 N8 C4 H2 CONECT C3 4 C4 H3C1 H3C2 H3C3 CONECT H16 1 O16 CONECT H18 1 O18 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT HN1 1 N5 END HET SCT 34 HETNAM SCT (SOUTH)-METHANOCARBA-THYMIDINE FORMUL SCT C12 H16 N2 O4 RESIDUE SCU 31 CONECT O13 1 C12 CONECT C12 3 O13 C11 O14 CONECT C11 4 C12 C6 H111 H112 CONECT C6 4 C11 C5 H61 H62 CONECT C5 3 C6 O4 H5 CONECT O4 1 C5 CONECT O14 2 C12 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 4 C16 C20 C19 C18 CONECT C20 4 N17 H201 H202 H203 CONECT C19 4 N17 H191 H192 H193 CONECT C18 4 N17 H181 H182 H183 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SCU 31 HETSYN SCU SUCCINYLMONOCHOLINE HETNAM SCU N,N,N-TRIMETHYL-2-[(4-OXOBUTANOYL)OXY]ETHANAMINIUM FORMUL SCU C9 H18 N1 O3 1+ RESIDUE SCV 47 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N1 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C7 4 N2 C8 C9 HC7 CONECT C10 4 C12 O5 C11 HC01 CONECT C12 4 C10 C13 C14 HC21 CONECT C13 4 C12 H131 H132 H133 CONECT C5 4 C4 C6 HC51 HC52 CONECT N1 3 C2 HN11 HN12 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O5 2 C10 C8 CONECT C11 3 C10 O6 O7 CONECT C14 4 C12 H141 H142 H143 CONECT O6 2 C11 HO6 CONECT O7 1 C11 CONECT C6 3 C5 O3 N2 CONECT O3 1 C6 CONECT N2 3 C7 C6 HN2 CONECT O4 1 C8 CONECT C8 3 C7 O5 O4 CONECT C9 3 C7 O8 S CONECT O8 1 C9 CONECT S 2 C9 HS1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC7 1 C7 CONECT HC01 1 C10 CONECT HC21 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HS1 1 S END HET SCV 47 HETSYN SCV L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE HETNAM SCV N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERC HETNAM 2 SCV APTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE FORMUL SCV C14 H22 N2 O8 S1 RESIDUE SCY 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 3 SG OCD CE CONECT OCD 1 CD CONECT CE 4 CD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET SCY 19 HETNAM SCY S-ACETYL-CYSTEINE FORMUL SCY C5 H9 N1 O3 S1 RESIDUE SD2 62 CONECT CBE 4 SBD HBE1 HBE2 HBE3 CONECT SBD 2 CBE CBC CONECT CBC 4 SBD CBB HBC1 HBC2 CONECT CBB 4 CBC CAY HBB1 HBB2 CONECT CAY 4 CBB CAZ NAX HAY CONECT CAZ 3 CAY OBA NBF CONECT OBA 1 CAZ CONECT NBF 3 CAZ HBF1 HBF2 CONECT NAX 3 CAY CAS HAX CONECT CAS 3 NAX OAT CAR CONECT OAT 1 CAS CONECT CAR 4 CAS CAU NAQ HAR CONECT CAU 4 CAR CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV NAQ HAW1 HAW2 CONECT NAQ 3 CAR CAW CAG CONECT CAG 3 NAQ OAH CAF CONECT OAH 1 CAG CONECT CAF 4 CAG NAA CAI HAF CONECT NAA 3 CAF CAB HAA CONECT CAB 3 NAA OAC CAD CONECT OAC 1 CAB CONECT CAD 4 CAB SAE HAD1 HAD2 CONECT SAE 2 CAD HAE CONECT CAI 4 CAF CAJ HAI1 HAI2 CONECT CAJ 3 CAI CAK CAL CONECT CAK 3 CAJ CAM HAK CONECT CAM 3 CAK CAO HAM CONECT CAO 3 CAM OAP CAN CONECT OAP 2 CAO HAP CONECT CAN 3 CAO CAL HAN CONECT CAL 3 CAJ CAN HAL CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBE3 1 CBE CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAY 1 CAY CONECT HBF1 1 NBF CONECT HBF2 1 NBF CONECT HAX 1 NAX CONECT HAR 1 CAR CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAF 1 CAF CONECT HAA 1 NAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE 1 SAE CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAP 1 OAP CONECT HAN 1 CAN CONECT HAL 1 CAL END HET SD2 62 HETNAM SD2 N-(SULFANYLACETYL)TYROSYLPROLYLMETHIONINAMIDE FORMUL SD2 C21 H30 N4 O5 S2 RESIDUE SD8 46 CONECT C1 3 C2 N1 N2 CONECT C2 4 C1 S1 H21 H22 CONECT C3 3 C4 C8 S1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 N1 CONECT C9 4 C10 N2 H91 H92 CONECT C10 4 C9 N3 H101 H102 CONECT C11 4 C12 N3 H111 H112 CONECT C12 4 C11 N2 H121 H122 CONECT C13 3 N3 N4 S2 CONECT C14 3 C15 S2 H14 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 O1 O2 CONECT C17 4 C18 O2 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT N1 2 C1 C8 CONECT N2 3 C1 C9 C12 CONECT N3 3 C10 C11 C13 CONECT N4 2 C13 C15 CONECT O1 1 C16 CONECT O2 2 C16 C17 CONECT S1 2 C2 C3 CONECT S2 2 C13 C14 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SD8 46 HETSYN SD8 SDZ 880-061 HETNAM SD8 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-T HETNAM 2 SD8 HIAZOLE-4-CARBOXYLIC ACID ETHYLESTER FORMUL SD8 C18 H20 N4 O2 S2 RESIDUE SDA 19 CONECT S1 4 N13 O12 O11 C2 CONECT N13 3 S1 H131 H132 CONECT O12 1 S1 CONECT O11 1 S1 CONECT C2 3 S1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 CL8 C5 CONECT CL8 1 C6 CONECT C5 3 C6 N10 C4 CONECT N10 3 C5 H101 H102 CONECT C4 3 C5 CL9 C3 CONECT CL9 1 C4 CONECT C3 3 C2 C4 H3 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H7 1 C7 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H3 1 C3 END HET SDA 19 HETNAM SDA 4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE FORMUL SDA C6 H6 Cl2 N2 O2 S1 RESIDUE SDC 25 CONECT O01 2 C04 H01 CONECT NP2 3 C03 HP21 HP22 CONECT C03 4 NP2 C04 C06 H03 CONECT C04 3 O01 C03 O05 CONECT O05 1 C04 CONECT C06 4 C03 S07 H061 H062 CONECT S07 2 C06 C08 CONECT C08 4 S07 C09 H081 H082 CONECT C09 4 C08 S10 H091 H092 CONECT S10 4 C09 O11 N12 O13 CONECT O11 1 S10 CONECT N12 3 S10 H121 H122 CONECT O13 1 S10 CONECT H01 1 O01 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H03 1 C03 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H121 1 N12 CONECT H122 1 N12 END HET SDC 25 HETNAM SDC S-[2-(AMINOSULFONYL)ETHYL]-D-CYSTEINE FORMUL SDC C5 H12 N2 O4 S2 RESIDUE SDK 84 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N20 CONECT O10 1 C9 CONECT C11 4 C12 C16 N20 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN8 CONECT C19 4 N18 C21 H191 H192 CONECT N20 3 C9 C11 HN2 CONECT C21 3 C19 O22 C41 CONECT O22 1 C21 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 4 C26 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 3 O30 O32 N42 CONECT O32 1 C31 CONECT C33 4 C34 C38 N42 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 C37 H35 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 3 C33 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN4 CONECT C41 4 C21 N40 H411 H412 CONECT N42 3 C31 C33 HN CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN8 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN2 1 N20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN4 1 N40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HN 1 N42 END HET SDK 84 HETSYN SDK SYMMETRIC DIACYLAMINOETHYL KETONE HETNAM SDK 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2- HETNAM 2 SDK PROPANONE FORMUL SDK C31 H42 N4 O7 RESIDUE SDP 31 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT C31 4 C32 O1 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C41 4 C42 O2 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT O1 2 C31 P CONECT O2 2 C41 P CONECT O3 1 P CONECT P 4 OG O1 O2 O3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT HXT 1 OXT END HET SDP 31 HETNAM SDP 2-AMINO-3-(DIETHOXY-PHOSPHORYLOXY)-PROPIONIC ACID FORMUL SDP C7 H16 N1 O6 P1 RESIDUE SDS 43 CONECT S 4 O1S O2S O3S O4 CONECT O1S 1 S CONECT O2S 2 S C1 CONECT O3S 2 S H3S CONECT O4 1 S CONECT C1 4 O2S C12 H1C1 H1C2 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 H121 H122 CONECT H3S 1 O3S CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET SDS 43 HETNAM SDS DODECYL SULFATE FORMUL SDS C12 H26 O4 S1 RESIDUE SDZ 62 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N2 CONECT N2 3 C6 C7 C9 CONECT C7 4 N2 C8 H71 H72 CONECT C8 4 C7 N3 H81 H82 CONECT N3 3 C8 C10 C11 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 N3 C9 H101 H102 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 O1 C13 H12 CONECT O1 2 C12 HO1 CONECT C13 4 C12 O2 H131 H132 CONECT O2 2 C13 C14 CONECT C14 3 O2 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C17 C21 C25 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C20 C24 H251 H252 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO1 1 O1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 END HET SDZ 62 HETNAM SDZ 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRI HETNAM 2 SDZ DYL)-PIPERAZINE FORMUL SDZ C24 H33 N3 O2 RESIDUE SE 1 END HET SE 1 HETNAM SE SELENIUM ATOM FORMUL SE Se1 RESIDUE SE4 5 CONECT SE 4 O1 O2 O3 O4 CONECT O1 1 SE CONECT O2 1 SE CONECT O3 1 SE CONECT O4 1 SE END HET SE4 5 HETNAM SE4 SELENATE ION FORMUL SE4 O4 Se1 2- RESIDUE SEA 11 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HG CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 SG END HET SEA 11 HETNAM SEA THIOETHYLAMINE FORMUL SEA C2 H7 N1 S1 RESIDUE SEB 30 CONECT C 3 CA O OXT CONECT N 3 CA H H2 CONECT CI2 3 CH2 CJ HI2 CONECT CH2 3 CI2 CZ HH2 CONECT CJ 3 CI2 CI1 HJ CONECT CI1 3 CJ CH1 HI1 CONECT CH1 3 CI1 CZ HH1 CONECT CZ 3 CH2 CH1 CE CONECT CE 4 CZ SD HE3 HE2 CONECT OD2 1 SD CONECT OD1 1 SD CONECT SD 4 CE OD2 OD1 OG CONECT OG 2 SD CB CONECT CB 4 OG CA HB3 HB2 CONECT CA 4 C N CB HA CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HI2 1 CI2 CONECT HH2 1 CH2 CONECT HJ 1 CJ CONECT HI1 1 CI1 CONECT HH1 1 CH1 CONECT HE3 1 CE CONECT HE2 1 CE CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT END HET SEB 30 HETNAM SEB O-BENZYLSULFONYL-SERINE FORMUL SEB C10 H13 N1 O5 S1 RESIDUE SEC 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SEG HB2 HB3 CONECT SEG 3 CB OD1 OD2 CONECT OD1 1 SEG CONECT OD2 2 SEG HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET SEC 16 HETNAM SEC 2-AMINO-3-SELENINO-PROPIONIC ACID FORMUL SEC C3 H7 N1 O4 Se1 RESIDUE SEG 14 CONECT N 3 CA H H2 CONECT OD 2 CB HD CONECT CB 4 OD CA HB3 HB2 CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HD 1 OD CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT END HET SEG 14 HETNAM SEG HYDROXYALANINE FORMUL SEG C3 H7 N1 O3 RESIDUE SEH 30 CONECT C1 4 S1 C2 H1C1 H1C2 CONECT S1 2 C1 C13 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT CB 4 CG C13 HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C13 3 S1 CB N17 CONECT N17 2 C13 O18 CONECT O18 2 N17 S19 CONECT S19 4 O18 O20 O21 O22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT O22 2 S19 H22 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H22 1 O22 END HET SEH 30 HETSYN SEH ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE HETNAM SEH S-BENZYL PHENYLACETOTHIOHYDROXIMATE-O-SULFATE FORMUL SEH C10 H13 N1 O4 S2 RESIDUE SEI 81 CONECT C2 4 C3 O1 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT C15 3 C22 N4 O16 CONECT C19 3 C20 C27 C18 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C15 C21 C17 CONECT C27 3 C19 N28 O81 CONECT C30 4 C31 C35 C29 H301 CONECT C31 4 C30 H311 H312 H313 CONECT C35 4 C30 H351 H352 H353 CONECT O1 2 C2 C6 CONECT N4 3 C3 C15 C5 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT O16 1 C15 CONECT C17 3 C22 C18 H171 CONECT C18 3 C19 C17 H182 CONECT N28 3 C27 C29 H281 CONECT C29 4 C30 N28 C40 H291 CONECT C40 3 C29 O42 N54 CONECT O42 1 C40 CONECT C44 4 C47 C52 N54 H441 CONECT C45 4 C46 N54 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C44 C46 H471 H472 CONECT C52 3 C44 N53 O58 CONECT N53 3 C52 C59 H531 CONECT N54 3 C40 C44 C45 CONECT O58 1 C52 CONECT C59 4 N53 C61 C71 H591 CONECT C61 4 C59 C62 C66 H611 CONECT C62 4 C61 H621 H622 H623 CONECT C66 4 C61 H661 H662 H663 CONECT C71 3 C59 C73 O74 CONECT C73 4 C71 F75 F76 C77 CONECT O74 1 C71 CONECT F75 1 C73 CONECT F76 1 C73 CONECT C77 4 C73 F78 F79 F80 CONECT F78 1 C77 CONECT F79 1 C77 CONECT F80 1 C77 CONECT O81 1 C27 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H281 1 N28 CONECT H291 1 C29 CONECT H441 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H531 1 N53 CONECT H591 1 C59 CONECT H611 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H663 1 C66 END HET SEI 81 HETSYN SEI MDL 101,146 HETNAM SEI 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]- HETNAM 2 SEI BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTA HETNAM 3 SEI FLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE FORMUL SEI C29 H37 F5 N4 O6 RESIDUE SEK 3 CONECT SE 1 C CONECT C 2 SE N CONECT N 1 C END HET SEK 3 HETNAM SEK SELENOCYANATE ION FORMUL SEK C1 N1 Se1 1- RESIDUE SEL 15 CONECT N 3 CA HN11 HN12 CONECT CA 4 N CB CB2 HA1 CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT CB2 4 CA OG2 HB21 HB22 CONECT OG2 2 CB2 HO21 CONECT HN11 1 N CONECT HN12 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HO21 1 OG2 END HET SEL 15 HETSYN SEL SERINOL HETNAM SEL 2-AMINO-1,3-PROPANEDIOL FORMUL SEL C3 H9 N1 O2 RESIDUE SEM 29 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 HN31 HN32 CONECT C4 4 C3 O' H41 H42 CONECT O' 2 C4 C' CONECT C' 4 O' C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET SEM 29 HETNAM SEM 3-AMINO-4-OXYBENZYL-2-BUTANONE FORMUL SEM C11 H15 N1 O2 RESIDUE SEO 10 CONECT OB1 2 CB1 HO1 CONECT CB1 4 OB1 CB HB11 HB12 CONECT CB 4 CB1 SG HB1 HB2 CONECT SG 2 CB HS CONECT HO1 1 OB1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HS 1 SG END HET SEO 10 HETSYN SEO 2-SULFHYDRYL-ETHANOL HETNAM SEO 2-MERCAPTOETHANOL FORMUL SEO C2 H6 O1 S1 RESIDUE SEP 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT P 4 OG O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET SEP 19 HETSYN SEP PHOSPHONOSERINE HETNAM SEP PHOSPHOSERINE FORMUL SEP C3 H8 N1 O6 P1 RESIDUE SER 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG CONECT HXT 1 OXT END HET SER 14 HETNAM SER SERINE FORMUL SER C3 H7 N1 O3 RESIDUE SES 31 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C25 H41 H42 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C24 H131 H132 CONECT N21 2 C22 C25 CONECT C22 3 N21 N22 SE1 CONECT N22 3 C22 HN21 HN22 CONECT SE1 2 C22 C24 CONECT C24 3 C13 SE1 C25 CONECT C25 3 C4 N21 C24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN21 1 N22 CONECT HN22 1 N22 END HET SES 31 HETNAM SES 2-AMINO-4-BUTYL-5-PROPYLSELENAZOLE FORMUL SES C10 H18 N2 Se1 RESIDUE SET 15 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT NT 3 C HNT1 HNT2 CONECT C 3 CA NT O CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG CONECT HNT1 1 NT CONECT HNT2 1 NT END HET SET 15 HETNAM SET AMINOSERINE FORMUL SET C3 H8 N2 O2 RESIDUE SEU 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 S3 H21 H22 CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 N6 CONECT N5 2 C4 HN5 CONECT N6 3 C4 HN61 HN62 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN5 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET SEU 14 HETNAM SEU S-ETHYLISOTHIOUREA FORMUL SEU C3 H8 N2 S1 RESIDUE SF1 43 CONECT CAJ 3 CAF CAU HAJ CONECT CAF 3 CAJ CAD HAF CONECT CAD 3 CAF CAG HAD CONECT CAG 3 CAD CAK HAG CONECT CAK 3 CAG CAU HAK CONECT CAU 3 CAJ CAK CAQ CONECT CAQ 4 CAU NBA HAQ1 HAQ2 CONECT NBA 3 CAQ CAX CAZ CONECT CAX 3 NBA CAS CAW CONECT CAS 3 CAX OAB OAA CONECT OAB 2 CAS HOAB CONECT OAA 1 CAS CONECT CAZ 3 NBA CAO CAY CONECT CAO 3 CAZ CAN HAO CONECT CAN 3 CAO CAT HAN CONECT CAT 3 CAN CLAC CAP CONECT CLAC 1 CAT CONECT CAP 3 CAT CAY HAP CONECT CAY 3 CAZ CAP CAW CONECT CAW 3 CAX CAY SAR CONECT SAR 2 CAW CAV CONECT CAV 3 SAR CAL CAM CONECT CAL 3 CAV CAH HAL CONECT CAH 3 CAL CAE HAH CONECT CAE 3 CAH CAI HAE CONECT CAI 3 CAE CAM HAI CONECT CAM 3 CAV CAI HAM CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HOAB 1 OAB CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAM 1 CAM END HET SF1 43 HETSYN SF1 SR145 HETNAM SF1 1-BENZYL-5-CHLORO-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC HETNAM 2 SF1 ACID FORMUL SF1 C22 H16 Cl1 N1 O2 S1 RESIDUE SF2 47 CONECT CAA 4 OAR HAA1 HAA2 HAA3 CONECT OAR 2 CAA CAW CONECT CAW 3 OAR CAO CAJ CONECT CAO 3 CAW CAV HAO CONECT CAJ 3 CAW CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH CAV HAI CONECT CAV 3 CAO CAI CAQ CONECT CAQ 4 CAV NBC HAQ1 HAQ2 CONECT NBC 3 CAQ CAZ CBB CONECT CAZ 3 NBC CAT CAY CONECT CAT 3 CAZ OAB OAC CONECT OAB 2 CAT HOAB CONECT OAC 1 CAT CONECT CBB 3 NBC CAN CBA CONECT CAN 3 CBB CAM HAN CONECT CAM 3 CAN CAU HAM CONECT CAU 3 CAM CLAD CAP CONECT CLAD 1 CAU CONECT CAP 3 CAU CBA HAP CONECT CBA 3 CBB CAP CAY CONECT CAY 3 CAZ CBA SAS CONECT SAS 2 CAY CAX CONECT CAX 3 SAS CAK CAL CONECT CAK 3 CAX CAF HAK CONECT CAF 3 CAK CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAL HAG CONECT CAL 3 CAX CAG HAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAO 1 CAO CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HOAB 1 OAB CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAL 1 CAL END HET SF2 47 HETSYN SF2 SF147 HETNAM SF2 5-CHLORO-1-(3-METHOXYBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2 HETNAM 2 SF2 -CARBOXYLIC ACID FORMUL SF2 C23 H18 Cl1 N1 O3 S1 RESIDUE SF3 7 CONECT FE1 3 S1 S2 S3 CONECT FE3 2 S1 S3 CONECT FE4 2 S2 S3 CONECT FE7 1 S2 CONECT S1 2 FE1 FE3 CONECT S2 3 FE1 FE4 FE7 CONECT S3 3 FE1 FE3 FE4 END HET SF3 7 HETNAM SF3 FE4-S3 CLUSTER FORMUL SF3 Fe4 S3 RESIDUE SF4 8 CONECT FE1 3 S2 S3 S4 CONECT FE2 3 S1 S3 S4 CONECT FE3 3 S1 S2 S4 CONECT FE4 3 S1 S2 S3 CONECT S1 3 FE2 FE3 FE4 CONECT S2 3 FE1 FE3 FE4 CONECT S3 3 FE1 FE2 FE4 CONECT S4 3 FE1 FE2 FE3 END HET SF4 8 HETNAM SF4 IRON/SULFUR CLUSTER FORMUL SF4 Fe4 S4 RESIDUE SFA 169 CONECT O77 1 C41 CONECT C41 3 O77 C40 N42 CONECT C40 4 C41 C43 C39 H40 CONECT C43 4 C40 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT C39 4 C40 C38 H391 H392 CONECT N42 3 C41 C37 H42 CONECT C37 4 N42 O76 C38 C36 CONECT O76 2 C37 C33 CONECT C38 4 C39 C37 C45 H38 CONECT C45 4 C38 H451 H452 H453 CONECT C36 4 C37 C46 C35 H36 CONECT C46 4 C36 H461 H462 H463 CONECT C35 4 C36 O75 C34 H35 CONECT O75 2 C35 H75 CONECT C34 4 C35 C47 C33 H34 CONECT C47 4 C34 H471 H472 H473 CONECT C33 4 O76 C34 C32 H33 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 O74 C30 H31 CONECT O74 2 C31 H74 CONECT C30 4 C31 C48 C29 H30 CONECT C48 4 C30 H481 H482 H483 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C49 C23 CONECT C49 4 C24 H491 H492 H493 CONECT C23 4 C24 O65 C22 H23 CONECT O65 2 C23 C1 CONECT C22 4 C23 C21 H221 H222 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 4 C18 O73 C16 H17 CONECT O73 2 C17 H73 CONECT C16 4 C17 C50 C15 H16 CONECT C50 4 C16 H501 H502 H503 CONECT C15 4 C16 O72 C14 H15 CONECT O72 2 C15 H72 CONECT C14 4 C15 C51 C13 H14 CONECT C51 4 C14 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 C54 O71 CONECT C54 4 C53 H541 H542 H543 CONECT O71 1 C53 CONECT C13 3 C14 O70 N12 CONECT O70 1 C13 CONECT N12 3 C13 C11 H12 CONECT C11 4 N12 C55 C10 H11 CONECT C55 4 C11 C56 C57 H55 CONECT C56 4 C55 H561 H562 H563 CONECT C57 4 C55 H571 H572 H573 CONECT C10 3 C11 O69 N9 CONECT O69 1 C10 CONECT N9 3 C10 C8 HN9 CONECT C8 4 N9 C58 C7 H8 CONECT C58 4 C8 C59 H581 H582 CONECT C59 3 C58 C60 C64 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 O68 C62 CONECT O68 2 C61 H68 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C59 C63 H64 CONECT C7 3 C8 O67 N6 CONECT O67 1 C7 CONECT N6 3 C7 N65 C5 CONECT N65 3 N6 C2 H65 CONECT C5 4 N6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42A CONECT C3 4 C4 C2 H31A H32 CONECT C2 4 N65 C3 C1 H2 CONECT C1 3 O65 C2 O66 CONECT O66 1 C1 CONECT H40 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H42 1 N42 CONECT H38 1 C38 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H36 1 C36 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H35 1 C35 CONECT H75 1 O75 CONECT H34 1 C34 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H33 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H74 1 O74 CONECT H30 1 C30 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H73 1 O73 CONECT H16 1 C16 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H15 1 C15 CONECT H72 1 O72 CONECT H14 1 C14 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H12 1 N12 CONECT H11 1 C11 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H60 1 C60 CONECT H68 1 O68 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 N65 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 END HET SFA 169 HETSYN SFA (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(1E,3E,7S,8S HETSYN 2 SFA )-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ETHYL-4-HYDROXY-3,5,11-T HETSYN 3 SFA RIMETHYL-8-OXO-1-OXA-7-AZASPIRO[5.5]UNDEC-2-YL]-8-HYDRO HETSYN 4 SFA XY-1,7-DIMETHYLNONA-1,3-DIENYL}-10,12-DIHYDROXY-3-(3-HY HETSYN 5 SFA DROXYBENZYL)-6-ISOPROPYL-11-METHYL-9-(3-OXOBUTYL)-19-OX HETSYN 6 SFA A-1,4,7,25-TETRAAZABICYCLO[19.3.1]PENTACOSA-13,15-DIENE HETSYN 7 SFA -2,5,8,20-TETRONE HETNAM SFA SANGLIFEHRIN A FORMUL SFA C60 H91 N5 O13 RESIDUE SFC 115 CONECT O7A 2 P3B HO7 CONECT P3B 4 O7A O9A O8A O3B CONECT O9A 1 P3B CONECT O8A 2 P3B HO8 CONECT O3B 2 P3B C3B CONECT C3B 4 O3B C2B C4B H3' CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H7 CONECT C1B 4 C2B N9A O4B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H11 CONECT N3A 2 C4A C2A CONECT N7A 3 C5A C8A HN7 CONECT C8A 3 N9A N7A H9 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A HO1 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HO4 CONECT O5A 1 P2A CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H41 H42 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H11X H12 H13 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H1 CONECT OAP 2 CAP H3 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C13 C3 H2 CONECT C13 4 C2 H131 H132 H133 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C8 H4 CONECT C8 3 C4 C7 H8 CONECT C7 3 C8 C6 C9 CONECT C6 3 C7 C5 H6 CONECT C5 3 C3 C6 H5 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT HO7 1 O7A CONECT HO8 1 O8A CONECT H3' 1 C3B CONECT H2' 1 C2B CONECT H7 1 O2B CONECT H1' 1 C1B CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H11 1 C2A CONECT HN7 1 N7A CONECT H9 1 C8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO1 1 O1A CONECT HO4 1 O4A CONECT H41 1 CCP CONECT H42 1 CCP CONECT H11X 1 CDP CONECT H12 1 CDP CONECT H13 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H1 1 CAP CONECT H3 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET SFC 115 HETSYN SFC [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-[4-(2-METHYL HETSYN 2 SFC PROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLC HETSYN 3 SFC ARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSP HETSYN 4 SFC HORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLA HETSYN 5 SFC N-3-YL]OXYPHOSPHONIC ACID HETNAM SFC (S)-IBUPROFENOYL-COENZYME A FORMUL SFC C34 H53 N7 O17 P3 S1 1+ RESIDUE SFD 92 CONECT O2 2 S HO2 CONECT C4A 3 N9A N3A C5M CONECT N10 3 C0F C9F C1R CONECT C0F 3 N10 N1F C5F CONECT N1F 2 C0F C2F CONECT C2F 3 N1F O2F N3F CONECT O2F 1 C2F CONECT N3F 3 C2F C4F H3F CONECT C4F 3 N3F O4F C5F CONECT O4F 1 C4F CONECT C5F 4 C0F C4F N5F H5F CONECT N5F 3 C5F C6F S CONECT C6F 3 N5F C9F CBF CONECT C9F 3 N10 C6F C1F CONECT C1F 3 C9F C8F H1F CONECT C8F 3 C1F C3F C7F CONECT C3F 4 C8F H3F1 H3F2 H3F3 CONECT C7F 3 C8F CBF CAF CONECT CBF 3 C6F C7F HBF CONECT CAF 4 C7F HAF1 HAF2 HAF3 CONECT C1R 4 N10 C2R H1R1 H1R2 CONECT C2R 4 C1R O2R C3R H2R CONECT O2R 2 C2R H1 CONECT C3R 4 C2R O3R C4R H3R CONECT O3R 2 C3R H2 CONECT C4R 4 C3R O4R C5R H4R CONECT O4R 2 C4R H3 CONECT C5R 4 C4R O5R H5R1 H5R2 CONECT O5R 2 C5R PF CONECT PF 4 O5R OP1 OP2 OP CONECT OP1 2 PF HP1 CONECT OP2 1 PF CONECT OP 2 PF PA CONECT PA 4 OP OP3 OP4 O0R CONECT OP3 2 PA HP3 CONECT OP4 1 PA CONECT O0R 2 PA C0R CONECT C0R 4 O0R C9R H0R1 H0R2 CONECT C9R 4 C0R O9R C8R H9R CONECT O9R 2 C9R C6R CONECT C6R 4 O9R N9A C7R H6R CONECT N9A 3 C4A C6R C8A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N9 C5M CONECT N9 3 C6A HN91 HN92 CONECT C5M 3 C4A C6A N7A CONECT N7A 2 C5M C8A CONECT C8A 3 N9A N7A H8A CONECT C7R 4 C6R O7R C8R H7R CONECT O7R 2 C7R H4 CONECT C8R 4 C9R C7R O8R H8R CONECT O8R 2 C8R H5 CONECT S 4 O2 N5F O1 O3 CONECT O1 1 S CONECT O3 1 S CONECT HO2 1 O2 CONECT H3F 1 N3F CONECT H5F 1 C5F CONECT H1F 1 C1F CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3F3 1 C3F CONECT HBF 1 CBF CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT H1R1 1 C1R CONECT H1R2 1 C1R CONECT H2R 1 C2R CONECT H1 1 O2R CONECT H3R 1 C3R CONECT H2 1 O3R CONECT H4R 1 C4R CONECT H3 1 O4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HP1 1 OP1 CONECT HP3 1 OP3 CONECT H0R1 1 C0R CONECT H0R2 1 C0R CONECT H9R 1 C9R CONECT H6R 1 C6R CONECT H2A 1 C2A CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H8A 1 C8A CONECT H7R 1 C7R CONECT H4 1 O7R CONECT H8R 1 C8R CONECT H5 1 O8R END HET SFD 92 HETSYN SFD N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE HETNAM SFD (S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMI HETNAM 2 SFD NO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)ME HETNAM 3 SFD THOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2, HETNAM 4 SFD 3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-T HETNAM 5 SFD ETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID FORMUL SFD C27 H35 N9 O18 P2 S1 RESIDUE SFG 50 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE C5' HD CONECT NE 3 CD HNE1 HNE2 CONECT C5' 4 CD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD 1 CD CONECT HNE1 1 NE CONECT HNE2 1 NE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SFG 50 HETNAM SFG ADENOSYL-ORNITHINE FORMUL SFG C15 H23 N7 O5 RESIDUE SFM 109 CONECT C54 4 C53 H541 H542 H543 CONECT C53 3 C54 O71 C52 CONECT O71 1 C53 CONECT C52 4 C53 C51 H521 H522 CONECT C51 4 C52 C14 H511 H512 CONECT C14 4 C51 C13 C15 H14 CONECT C13 3 C14 O70 N12 CONECT O70 1 C13 CONECT N12 3 C13 C11 H12 CONECT C11 4 N12 C55 C10 H11 CONECT C55 4 C11 C56 C57 H55 CONECT C56 4 C55 H561 H562 H563 CONECT C57 4 C55 H571 H572 H573 CONECT C10 3 C11 N9 O69 CONECT N9 3 C10 C8 HN9 CONECT C8 4 N9 C58 C7 H8 CONECT C58 4 C8 C59 H581 H582 CONECT C59 3 C58 C64 C60 CONECT C64 3 C59 C63 H64 CONECT C63 3 C64 C62 H63 CONECT C62 3 C63 C61 H62 CONECT C61 3 C62 O68 C60 CONECT O68 2 C61 H68 CONECT C60 3 C59 C61 H60 CONECT C7 3 C8 O67 N6 CONECT O67 1 C7 CONECT N6 3 C7 C5 N65 CONECT C5 4 N6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 N65 C1 H2 CONECT N65 3 N6 C2 H65 CONECT C1 3 C2 O66 O65 CONECT O66 1 C1 CONECT O65 2 C1 C23 CONECT C23 4 O65 C22 C24 H23 CONECT C22 4 C23 C21 H221 H222 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 4 C18 O73 C16 H17 CONECT O73 2 C17 H73 CONECT C16 4 C17 C50 C15 H16 CONECT C50 4 C16 H501 H502 H503 CONECT C15 4 C14 C16 O72 H15 CONECT O72 2 C15 H72 CONECT C24 3 C23 C49 C25 CONECT C49 4 C24 H491 H492 H493 CONECT C25 3 C24 C26 H25 CONECT C26 4 C25 O78 H261 H262 CONECT O78 2 C26 H78 CONECT O69 1 C10 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H14 1 C14 CONECT H12 1 N12 CONECT H11 1 C11 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H64 1 C64 CONECT H63 1 C63 CONECT H62 1 C62 CONECT H68 1 O68 CONECT H60 1 C60 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H65 1 N65 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H73 1 O73 CONECT H16 1 C16 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H15 1 C15 CONECT H72 1 O72 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H78 1 O78 END HET SFM 109 HETSYN SFM SANGLIFEHRIN A MACROCYCLE HETNAM SFM (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROX HETNAM 2 SFM Y-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPEN HETNAM 3 SFM YL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7, HETNAM 4 SFM 25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8, HETNAM 5 SFM 20-TETRAONE FORMUL SFM C39 H56 N4 O10 RESIDUE SFN 5 CONECT S 4 O1 O2 O3 HS1 CONECT O1 1 S CONECT O2 1 S CONECT O3 1 S CONECT HS1 1 S END HET SFN 5 HETNAM SFN SULFONATE GROUP FORMUL SFN H1 O3 S1 1- RESIDUE SFO 7 CONECT S 4 O1 O2 O3 HS1 CONECT O1 1 S CONECT O2 2 S HO2 CONECT O3 2 S HO3 CONECT HO3 1 O3 CONECT HS1 1 S CONECT HO2 1 O2 END HET SFO 7 HETNAM SFO SULFONIC ACID FORMUL SFO H3 O3 S1 RESIDUE SFP 98 CONECT C1 3 C2 C2C H1 CONECT C2 3 C1 C2A H2 CONECT C2A 3 C2 N2B CA CONECT N2B 3 C2A C2C H2B CONECT C2C 3 C1 N2B CD CONECT CA 3 C2A C4C C28 CONECT C4C 3 CA C3 N4B CONECT C3 3 C4C C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 N4B CB CONECT N4B 2 C4C C4A CONECT CB 3 C4A C6C C20 CONECT C6C 3 CB C5 N6B CONECT C5 3 C6C C6 H5 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 N6B CC CONECT N6B 3 C6C C6A H6B CONECT CC 3 C6A C8C C12 CONECT C8C 3 CC C7 N8B CONECT C7 3 C8C C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 N8B CD CONECT N8B 2 C8C C8A CONECT CD 3 C2C C8A C24 CONECT C9 3 C10 C14 S1 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C12 H15 CONECT C12 3 CC C11 C13 CONECT C13 3 C12 C14 H9 CONECT C14 3 C9 C13 H14 CONECT C15 3 C16 C20 H17 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 S2 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 CB C15 C19 CONECT C21 3 C22 C26 S3 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 CD C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C28 C32 H27 CONECT C28 3 CA C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 S4 CONECT C32 3 C27 C31 H32 CONECT S1 4 C9 O2 O3 O4 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT O4 2 S1 HO4 CONECT S2 4 C17 O5 O6 O7 CONECT O5 1 S2 CONECT O6 2 S2 HO6 CONECT O7 2 S2 HO7 CONECT S3 4 C21 O8 O9 O10 CONECT O8 1 S3 CONECT O9 2 S3 HO9 CONECT O10 2 S3 H10 CONECT S4 4 C31 O11 O12 O13 CONECT O11 2 S4 H11 CONECT O12 1 S4 CONECT O13 2 S4 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2B 1 N2B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6B 1 N6B CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C10 CONECT H15 1 C11 CONECT H9 1 C13 CONECT H14 1 C14 CONECT H17 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HO9 1 O9 CONECT H10 1 O10 CONECT H11 1 O11 CONECT H13 1 O13 END HET SFP 98 HETNAM SFP 5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHIN HETNAM 2 SFP E FORMUL SFP C44 H34 N4 O12 S4 4- RESIDUE SFT 155 CONECT C42 4 C32 H2'1 H2'2 H2'3 CONECT C32 4 C42 C22 H2A1 H2A2 CONECT C22 4 C32 CCA H2B1 H2B2 CONECT CCA 4 C22 C02 H2C1 H2C2 CONECT C02 4 CCA C91 H2D1 H2D2 CONECT C91 4 C02 C81 H1'1 H1'2 CONECT C81 4 C91 C71 H1A1 H1A2 CONECT C71 4 C81 C61 H1B1 H1B2 CONECT C61 4 C71 C51 H1C1 H1C2 CONECT C51 4 C61 C41 H1D1 H1D2 CONECT C41 4 C51 C31 H1E1 H1E2 CONECT C31 4 C41 C21 H1F1 H1F2 CONECT C21 4 C31 CBA H1G1 H1G2 CONECT CBA 4 C21 C01 H1H1 H1H2 CONECT C01 4 CBA C9' H1I1 H1I2 CONECT C9' 4 C01 C8' H9'1 H9'2 CONECT C8' 4 C9' C7' H8'1 H8'2 CONECT C7' 4 C8' C6' H7'1 H7'2 CONECT C6' 4 C7' C5' H6'1 H6'2 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' H4'1 H4'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HA CONECT C1' 3 C2' O1' N1 CONECT O1' 1 C1' CONECT N1 3 C1' C2 H1 CONECT C2 4 N1 C1 C3 H2 CONECT C1 4 C2 O1 HA1 HB2 CONECT O1 2 C1 C1B CONECT C1B 4 O1 C2B O5' H1' CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HB CONECT O5' 2 C1B C5B CONECT C5B 4 O5' C6B C4B H5' CONECT C6B 4 C5B O6' H6A1 H6A2 CONECT O6' 2 C6B H6' CONECT C4B 4 C5B O4' C3B H4' CONECT O4' 2 C4B HC CONECT C3B 4 C2B C4B O3' H3' CONECT O3' 2 C3B S CONECT S 4 O3' O3S O1S O2S CONECT O3S 1 S CONECT O1S 2 S H1S CONECT O2S 1 S CONECT C3 4 C2 O2 C4 H3 CONECT O2 2 C3 HD CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H2'1 1 C42 CONECT H2'2 1 C42 CONECT H2'3 1 C42 CONECT H2A1 1 C32 CONECT H2A2 1 C32 CONECT H2B1 1 C22 CONECT H2B2 1 C22 CONECT H2C1 1 CCA CONECT H2C2 1 CCA CONECT H2D1 1 C02 CONECT H2D2 1 C02 CONECT H1'1 1 C91 CONECT H1'2 1 C91 CONECT H1A1 1 C81 CONECT H1A2 1 C81 CONECT H1B1 1 C71 CONECT H1B2 1 C71 CONECT H1C1 1 C61 CONECT H1C2 1 C61 CONECT H1D1 1 C51 CONECT H1D2 1 C51 CONECT H1E1 1 C41 CONECT H1E2 1 C41 CONECT H1F1 1 C31 CONECT H1F2 1 C31 CONECT H1G1 1 C21 CONECT H1G2 1 C21 CONECT H1H1 1 CBA CONECT H1H2 1 CBA CONECT H1I1 1 C01 CONECT H1I2 1 C01 CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H1 1 N1 CONECT H2 1 C2 CONECT HA1 1 C1 CONECT HB2 1 C1 CONECT H1' 1 C1B CONECT H2B 1 C2B CONECT HB 1 O2B CONECT H5' 1 C5B CONECT H6A1 1 C6B CONECT H6A2 1 C6B CONECT H6' 1 O6' CONECT H4' 1 C4B CONECT HC 1 O4' CONECT H3' 1 C3B CONECT H1S 1 O1S CONECT H3 1 C3 CONECT HD 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SFT 155 HETSYN SFT SULFATIDE HETNAM SFT SULFOGALACTOCERAMIDE FORMUL SFT C48 H93 N1 O12 S1 RESIDUE SG1 30 CONECT S1 4 C2 N17 O18 O19 CONECT C2 3 S1 C3 C16 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 N6 C12 CONECT N6 3 C5 C7 C11 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N6 C10 H111 H112 CONECT C12 3 C5 N13 C16 CONECT N13 3 C12 O14 O15 CONECT O14 1 N13 CONECT O15 1 N13 CONECT C16 3 C2 C12 H161 CONECT N17 3 S1 H171 H172 CONECT O18 1 S1 CONECT O19 1 S1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H171 1 N17 CONECT H172 1 N17 END HET SG1 30 HETNAM SG1 3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE FORMUL SG1 C10 H11 N3 O5 S1 RESIDUE SG2 23 CONECT S1 4 C2 N12 O13 O14 CONECT C2 3 S1 C3 C11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 N C10 CONECT N 3 C5 C6 S7 CONECT C6 4 N H61 H62 H63 CONECT S7 2 N C8 CONECT C8 3 S7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C5 C8 C11 CONECT C11 3 C2 C10 H111 CONECT N12 3 S1 H121 H122 CONECT O13 1 S1 CONECT O14 1 S1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H111 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 END HET SG2 23 HETNAM SG2 1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5-SULFON HETNAM 2 SG2 IC ACID AMIDE FORMUL SG2 C8 H8 N2 O3 S2 RESIDUE SG3 25 CONECT O3 2 P H3 CONECT P 4 O3 O4 O2 C5 CONECT O4 2 P H4 CONECT O2 1 P CONECT C5 3 P C6 H5C2 CONECT C6 3 C5 C7 H6C2 CONECT C7 4 C6 O13 C8 H7 CONECT O13 2 C7 H13 CONECT C8 4 C7 C12 F11 C9 CONECT C12 4 C8 H121 H122 H123 CONECT F11 1 C8 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT O10 2 C9 H10 CONECT H3 1 O3 CONECT H4 1 O4 CONECT H5C2 1 C5 CONECT H6C2 1 C6 CONECT H7 1 C7 CONECT H13 1 O13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 O10 END HET SG3 25 HETNAM SG3 [(1E,3R,4S)-4-FLUORO-3,5-DIHYDROXY-4-METHYLPENT-1-EN-1- HETNAM 2 SG3 YL]PHOSPHONIC ACID FORMUL SG3 C6 H12 F1 O5 P1 RESIDUE SGA 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 S CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT S 4 O3 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HOS3 1 O3S END HET SGA 28 HETNAM SGA O3-SULFONYLGALACTOSE FORMUL SGA C6 H12 O9 S1 RESIDUE SGB 30 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT O1 1 P1 CONECT P1 4 OG O1 C1 O2 CONECT C1 4 P1 H1C1 H1C2 H1C3 CONECT O2 2 P1 C2 CONECT C2 4 O2 C4 C3 H2 CONECT C4 4 C2 H4C1 H4C2 H4C3 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 END HET SGB 30 HETNAM SGB O-[(S)-METHYL(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE FORMUL SGB C7 H16 N1 O5 P1 RESIDUE SGC 24 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 H1O CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H2O CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H3O CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H62 H61 CONECT O6 2 C6 H6 CONECT S4 2 C4 H4S CONECT H1 1 C1 CONECT H1O 1 O1 CONECT H2 1 C2 CONECT H2O 1 O2 CONECT H3 1 C3 CONECT H3O 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H6 1 O6 CONECT H4S 1 S4 END HET SGC 24 HETNAM SGC 4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE FORMUL SGC C6 H12 O5 S1 RESIDUE SGI 23 CONECT O 1 C CONECT C 3 O N CA CONECT N 3 C HN1 HN2 CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET SGI 23 HETNAM SGI 3-(4-hydroxyphenyl)propanamide FORMUL SGI C9 H11 N1 O2 RESIDUE SGL 15 CONECT C1 4 S1 C2 H11 H12 CONECT S1 2 C1 O4 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT O4 2 S1 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET SGL 15 HETNAM SGL 1-HYDROXY-1-THIO-GLYCEROL FORMUL SGL C3 H8 O3 S1 RESIDUE SGM 14 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT S1 2 C1 HS1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HS1 1 S1 END HET SGM 14 HETNAM SGM MONOTHIOGLYCEROL FORMUL SGM C3 H8 O2 S1 RESIDUE SGN 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N 3 C2 S1 HN CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 S2 CONECT S1 4 N O1S O2S O3S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O3S 2 S1 HOS3 CONECT S2 4 O6 O4S O5S O6S CONECT O4S 1 S2 CONECT O5S 1 S2 CONECT O6S 2 S2 HOS6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN 1 N CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOS3 1 O3S CONECT HOS6 1 O6S END HET SGN 33 HETNAM SGN N,O6-DISULFO-GLUCOSAMINE FORMUL SGN C6 H13 N1 O11 S2 RESIDUE SGP 35 CONECT P 4 S1P O1P O3' O2' CONECT S1P 1 P CONECT O1P 2 P HOP1 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP1 1 O1P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET SGP 35 HETNAM SGP GUANOSINE-2',3'-CYCLOPHOSPHOROTHIOATE FORMUL SGP C10 H12 N5 O6 P1 S1 RESIDUE SGR 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB H1 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT N4 3 P1 H4N1 H4N2 CONECT P1 4 OG N4 O5 O2 CONECT O5 1 P1 CONECT O2 2 P1 C3 CONECT C3 4 O2 H3C1 H3C2 H3C3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT HXT 1 OXT CONECT H1 1 CA CONECT H2 1 N END HET SGR 23 HETNAM SGR O-[(R)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE FORMUL SGR C4 H11 N2 O5 P1 RESIDUE SGS 49 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H18 CONECT O1 2 C1 C13 CONECT C13 3 O1 O32 C21 CONECT O32 1 C13 CONECT C21 3 C13 C25 H1 CONECT C25 3 C21 C26 H2 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H3 CONECT C28 3 C27 O5A C29 CONECT O5A 2 C28 C7 CONECT C7 4 O5A H7 H6 H5 CONECT C29 3 C28 O35 C30 CONECT O35 2 C29 H9 CONECT C30 3 C29 O37 C31 CONECT O37 2 C30 C38 CONECT C38 4 O37 H10 H11 H12 CONECT C31 3 C26 C30 H4 CONECT C2 4 C1 O13 C3 H17 CONECT O13 2 C2 H22 CONECT C3 4 C2 O3 C4 H16 CONECT O3 2 C3 H20 CONECT C4 4 C3 O4 C5 H15 CONECT O4 2 C4 H19 CONECT C5 4 O5 C4 C6 H31 CONECT C6 4 C5 O6 H32 H33 CONECT O6 2 C6 H34 CONECT H18 1 C1 CONECT H1 1 C21 CONECT H2 1 C25 CONECT H3 1 C27 CONECT H7 1 C7 CONECT H6 1 C7 CONECT H5 1 C7 CONECT H9 1 O35 CONECT H10 1 C38 CONECT H11 1 C38 CONECT H12 1 C38 CONECT H4 1 C31 CONECT H17 1 C2 CONECT H22 1 O13 CONECT H16 1 C3 CONECT H20 1 O3 CONECT H15 1 C4 CONECT H19 1 O4 CONECT H31 1 C5 CONECT H32 1 C6 CONECT H33 1 C6 CONECT H34 1 O6 END HET SGS 49 HETSYN SGS 1-O-SINAPOYL-BETA-D-GLUCOSE HETNAM SGS (E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYD HETNAM 2 SGS ROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHE HETNAM 3 SGS NYL)ACRYLATE FORMUL SGS C17 H22 O10 RESIDUE SGX 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB H1 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HA1 HB2 CONECT OG 2 CB P2 CONECT O1 1 P2 CONECT P2 4 OG O1 N3 O2 CONECT N3 3 P2 H3N1 H3N2 CONECT O2 2 P2 C1 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT OXT 2 C HA CONECT H 1 N CONECT HA1 1 CB CONECT HB2 1 CB CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT HA 1 OXT CONECT H1 1 CA CONECT H2 1 N END HET SGX 23 HETNAM SGX O-[(S)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE FORMUL SGX C4 H11 N2 O5 P1 RESIDUE SH1 67 CONECT C1 4 C2 S1 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C6 C7 H8 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C9 H1 CONECT C9 4 N1 C10 C11 H9 CONECT C10 4 C9 O3 H101 H102 CONECT O3 2 C10 H3 CONECT C11 3 C9 O4 N2 CONECT O4 1 C11 CONECT N2 3 C11 C12 H2 CONECT C12 4 N2 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 O5 N3 CONECT O5 1 C14 CONECT N3 3 C14 C15 HA CONECT C15 4 N3 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N4 H181 H182 CONECT N4 2 C18 C19 CONECT C19 3 N4 N5 N6 CONECT N5 3 C19 H5N1 H5N2 CONECT N6 3 C19 H6N1 H6N2 CONECT C20 4 C15 O6 H201 H202 CONECT O6 2 C20 HB CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 N1 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H3 1 O3 CONECT H2 1 N2 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HA 1 N3 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HB 1 O6 END HET SH1 67 HETNAM SH1 N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-[(DIAMINO HETNAM 2 SH1 METHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L-ALANINAMIDE FORMUL SH1 C20 H34 N6 O6 S1 RESIDUE SH4 42 CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 C9 CONECT O2 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 C8 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C1 H81 H82 H83 CONECT C9 4 P1 C10 H91 H92 CONECT C10 3 C9 C11 C17 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N1 C16 CONECT N1 3 C13 C14 HN1 CONECT C14 3 N1 O4 C15 CONECT O4 1 C14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C13 C17 H16 CONECT C17 3 C10 C16 H17 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET SH4 42 HETSYN SH4 (1S)-1PHENYLETHYL [4-(ACETYLAMINO) BENZYL] PHOSPHATE HETNAM SH4 (1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE FORMUL SH4 C17 H19 N1 O4 P1 1- RESIDUE SHA 18 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O6 2 C6 HO6 CONECT C7 3 C1 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 O9 HN8 CONECT O9 2 N8 HO9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT HN8 1 N8 CONECT HO9 1 O9 END HET SHA 18 HETNAM SHA SALICYLHYDROXAMIC ACID FORMUL SHA C7 H7 N1 O3 RESIDUE SHC 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HXT 1 OXT END HET SHC 32 HETNAM SHC S-HEXYLCYSTEINE FORMUL SHC C9 H19 N1 O2 S1 RESIDUE SHF 16 CONECT C4 3 C5 C3 O4 CONECT C5 4 C4 H51 H52 H53 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O1 OH1 CONECT O4 1 C4 CONECT O1 1 C1 CONECT OH1 2 C1 HO1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 OH1 END HET SHF 16 HETNAM SHF LAEVULINIC ACID FORMUL SHF C5 H8 O3 RESIDUE SHH 39 CONECT O1 2 N1 HO1 CONECT O2 1 C1 CONECT N1 3 O1 C1 HN1 CONECT C1 3 O2 N1 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 O3 N2 CONECT O3 1 C8 CONECT N2 3 C8 C9 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C9 C13 H141 CONECT HO1 1 O1 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 END HET SHH 39 HETSYN SHH SAHA HETNAM SHH OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE FORMUL SHH C14 H20 N2 O3 RESIDUE SHI 20 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C5 3 O1 C4 HC5 CONECT C4 3 C5 C3 C41 CONECT C3 3 N2 C4 O31 CONECT O31 2 C3 H31 CONECT C41 4 C4 C42 H411 H412 CONECT C42 4 C41 N1 C43 HC42 CONECT N1 3 C42 HN11 HN12 CONECT C43 3 C42 O41 O42 CONECT O41 1 C43 CONECT O42 2 C43 HO42 CONECT HC5 1 C5 CONECT H31 1 O31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HC42 1 C42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO42 1 O42 END HET SHI 20 HETSYN SHI (S)-DES-ME-AMPA HETNAM SHI (S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID FORMUL SHI C6 H8 N2 O4 RESIDUE SHM 35 CONECT C1 4 C2 N5 C8 H11 CONECT C2 4 C1 N3 C6 H12 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 O17 CONECT N5 3 C1 C4 HN5 CONECT C6 4 C2 S7 C9 H6 CONECT S7 2 C6 C8 CONECT C8 4 C1 S7 H81 H82 CONECT C9 4 C6 C10 H11A H21 CONECT C10 4 C9 C11 H12A H22 CONECT C11 4 C10 C12 H13 H23 CONECT C12 4 C11 C13 H14 H24 CONECT C13 4 C12 C14 H15 H25 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT O17 1 C4 CONECT H11 1 C1 CONECT H12 1 C2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11A 1 C9 CONECT H21 1 C9 CONECT H12A 1 C10 CONECT H22 1 C10 CONECT H13 1 C11 CONECT H23 1 C11 CONECT H14 1 C12 CONECT H24 1 C12 CONECT H15 1 C13 CONECT H25 1 C13 CONECT H16 1 O16 END HET SHM 35 HETSYN SHM 6-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-HEXANOIC HETSYN 2 SHM ACID HETNAM SHM HOMOBIOTIN FORMUL SHM C11 H18 N2 O3 S1 RESIDUE SHO 18 CONECT CA 4 CB C HAC1 HAC2 CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG OE1 HDC1 HDC2 CONECT C 3 CA O OXT CONECT O 2 C H CONECT OE1 2 CD HE1 CONECT OXT 1 C CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT H 1 O CONECT HE1 1 OE1 END HET SHO 18 HETSYN SHO 5-HYDROXYPENTANOIC ACID HETNAM SHO 5-HYDROXYLAEVULINIC ACID FORMUL SHO C5 H10 O3 RESIDUE SHP 63 CONECT N 3 CA H H2 CONECT CA 4 N C C1B HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1B 3 CA C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B O4B C5B CONECT O4B 2 C4B C1 CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6' CONECT C1 4 O4B C2 O5 H1 CONECT C2 4 C1 C3 O1 HC2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C2 C1' CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 O1 C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6' 1 C6B CONECT H1 1 C1 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET SHP 63 HETNAM SHP (4-HYDROXYMALTOSEPHENYL)GLYCINE FORMUL SHP C20 H29 N1 O13 RESIDUE SHR 39 CONECT N1 3 C10 H12 H11 CONECT C10 4 N1 C9 C11 H10 CONECT C9 4 C10 C8 H92 H91 CONECT C8 4 C9 C7 H82 H81 CONECT C7 4 C8 C6 H72 H71 CONECT C6 4 C7 N H62 H61 CONECT N 3 C6 C4 H CONECT C11 3 C10 O5 O6 CONECT O5 2 C11 HO5 CONECT O6 1 C11 CONECT C4 4 N C3 C5 H4 CONECT C3 4 C4 C2 H32 H31 CONECT C2 4 C3 C1 H22 H21 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C5 3 C4 O3 O4 CONECT O3 2 C5 HO3 CONECT O4 1 C5 CONECT H12 1 N1 CONECT H11 1 N1 CONECT H10 1 C10 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H 1 N CONECT HO5 1 O5 CONECT H4 1 C4 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H22 1 C2 CONECT H21 1 C2 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET SHR 39 HETNAM SHR N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID FORMUL SHR C11 H20 N2 O6 RESIDUE SHT 52 CONECT S1 2 CC SK CONECT OS3 1 SG2 CONECT SG2 4 OS3 OS1 OS2 CD CONECT OS1 1 SG2 CONECT OS2 2 SG2 HO2S CONECT CD 4 SG2 CC HCD1 HCD2 CONECT CC 4 S1 CD HCC1 HCC2 CONECT SK 2 S1 CK6 CONECT CK6 4 SK CK5 HK61 HK62 CONECT CK5 4 CK6 CK4 HK51 HK52 CONECT CK4 4 CK5 CK3 HK41 HK42 CONECT CK3 4 CK4 CK2 HK31 HK32 CONECT CK2 3 CK3 CK1 HC2K CONECT CK1 3 CK2 CK HC1K CONECT CK 3 CK1 OK N CONECT OK 1 CK CONECT N 3 CK CA HN CONECT CA 4 N C CB HCA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT CB 4 CA CG2 O3' HCB CONECT CG2 4 CB HG21 HG22 HG23 CONECT O3' 2 CB P CONECT P 4 O3' O1P O2P O8P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O8P 2 P HOP8 CONECT HO2S 1 OS2 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HK61 1 CK6 CONECT HK62 1 CK6 CONECT HK51 1 CK5 CONECT HK52 1 CK5 CONECT HK41 1 CK4 CONECT HK42 1 CK4 CONECT HK31 1 CK3 CONECT HK32 1 CK3 CONECT HC2K 1 CK2 CONECT HC1K 1 CK1 CONECT HN 1 N CONECT HCA 1 CA CONECT HO 1 O CONECT HCB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOP2 1 O2P CONECT HOP8 1 O8P END HET SHT 52 HETNAM SHT O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOY HETNAM 2 SHT L}-L-THREONINE FORMUL SHT C13 H24 N1 O10 P1 S3 RESIDUE SHU 21 CONECT C4 3 C5 C3 O4L CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 HC1 HC2 HC3 CONECT C3 4 C4 C2 HC31 HC32 CONECT C2 4 C3 C1 HC21 HC22 CONECT C1 3 C2 O1 OH1 CONECT O1 1 C1 CONECT OH1 2 C1 HH1 CONECT O4L 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC1 1 C7 CONECT HC2 1 C7 CONECT HC3 1 C7 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HH1 1 OH1 END HET SHU 21 HETSYN SHU SUCCINYLACETONE HETNAM SHU 4,6-DIOXOHEPTANOIC ACID FORMUL SHU C7 H10 O4 RESIDUE SHV 23 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET SHV 23 HETNAM SHV HEPTANOIC ACID FORMUL SHV C7 H14 O2 RESIDUE SHY 57 CONECT N1 2 C3 H1N CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 H2N1 H2N2 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 O20 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 3 C16 N19 O24 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 O27 H281 H282 CONECT O20 2 C13 H20 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT O24 1 C17 CONECT H1N 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H20 1 O20 CONECT H25 1 C25 END HET SHY 57 HETNAM SHY 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7 HETNAM 2 SHY -HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-Y HETNAM 3 SHY L]BENZENECARBOXIMIDAMIDE FORMUL SHY C24 H24 N4 O5 RESIDUE SI2 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET SI2 40 HETNAM SI2 O-SIALIC ACID (CHAIR CONFORMATION) FORMUL SI2 C11 H19 N1 O9 RESIDUE SIA 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET SIA 40 HETNAM SIA O-SIALIC ACID FORMUL SIA C11 H19 N1 O9 RESIDUE SIB 45 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG C5' CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT O 1 C CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HO 1 OXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HC2 1 C2 END HET SIB 45 HETNAM SIB (2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO- HETNAM 2 SIB 1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}T HETNAM 3 SIB HIO)BUTANOIC ACID FORMUL SIB C14 H19 N5 O6 S1 RESIDUE SIE 68 CONECT CS1 3 CS2 CS6 CI2 CONECT CS2 3 CS1 CS3 HS2 CONECT CS3 3 CS2 CS4 HS3 CONECT CS4 3 CS3 CS5 OS7 CONECT CS5 3 CS4 CS6 HS5 CONECT CS6 3 CS1 CS5 HS6 CONECT OS7 2 CS4 SS7 CONECT SS7 4 OS7 OS8 OS9 NS0 CONECT OS8 1 SS7 CONECT OS9 1 SS7 CONECT NS0 3 SS7 HS01 HS02 CONECT NI1 3 CI2 CI8 CP1 CONECT CI2 3 CS1 NI1 CI3 CONECT CI3 3 CI2 CI9 HI3 CONECT CI4 3 CI5 CI9 HI4 CONECT CI5 3 CI4 CI6 HI5 CONECT CI6 3 CI5 CI7 O29 CONECT CI7 3 CI6 CI8 HI7 CONECT CI8 3 NI1 CI7 CI9 CONECT CI9 3 CI3 CI4 CI8 CONECT CP1 4 NI1 CP2 HP11 HP12 CONECT CP2 4 CP1 CP3 HP21 HP22 CONECT CP3 4 CP2 CP4 HP31 HP32 CONECT CP4 4 CP3 CP5 HP41 HP42 CONECT CP5 4 CP4 CP6 HP51 HP52 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 CP8 HP71 HP72 CONECT CP8 4 CP7 CP9 HP81 HP82 CONECT CP9 4 CP8 CP0 HP91 HP92 CONECT CP0 4 CP9 HP01 HP02 HP03 CONECT O27 1 S27 CONECT S27 4 O27 O28 O29 N20 CONECT O28 1 S27 CONECT O29 2 CI6 S27 CONECT N20 3 S27 H201 H202 CONECT HS2 1 CS2 CONECT HS3 1 CS3 CONECT HS5 1 CS5 CONECT HS6 1 CS6 CONECT HS01 1 NS0 CONECT HS02 1 NS0 CONECT HI3 1 CI3 CONECT HI4 1 CI4 CONECT HI5 1 CI5 CONECT HI7 1 CI7 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP01 1 CP0 CONECT HP02 1 CP0 CONECT HP03 1 CP0 CONECT H201 1 N20 CONECT H202 1 N20 END HET SIE 68 HETNAM SIE SULFAMIC ACID 1-DECYL-2-(4-SULFAMOYLOXYPHENYL)-1H-INDOL HETNAM 2 SIE -6-YL ESTER FORMUL SIE C24 H33 N3 O6 S2 RESIDUE SIF 26 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 SI C4 H3 CONECT SI 4 C3 C5 C6 C7 CONECT C4 3 C3 O3 O4 CONECT O3 1 C4 CONECT O4 2 C4 HO4 CONECT C5 4 SI H51 H52 H53 CONECT C6 4 SI H61 H62 H63 CONECT C7 4 SI H71 H72 H73 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET SIF 26 HETNAM SIF 3-TRIMETHYLSILYLSUCCINIC ACID FORMUL SIF C7 H14 O4 Si1 RESIDUE SIG 77 CONECT C1 3 C2 C6 O13 CONECT C2 3 C1 C3 O12 CONECT C3 3 C2 C4 O7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 O14 CONECT C6 3 C1 C5 H6 CONECT O7 2 C3 C8 CONECT C8 3 O7 C9 C20 CONECT C9 3 C8 C10 C33 CONECT C10 3 C4 C9 O15 CONECT O12 2 C2 HO2 CONECT O13 2 C1 C26 CONECT O14 2 C5 C16 CONECT O15 1 C10 CONECT C16 4 O14 H161 H162 H163 CONECT C20 4 C8 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C27 H22 CONECT C23 4 C22 C24 C28 H23 CONECT C24 4 C23 C25 C35 H24 CONECT C25 4 C24 C29 C34 H25 CONECT C26 4 O13 H261 H262 H263 CONECT C27 4 C22 H271 H272 H273 CONECT C28 4 C23 H281 H282 H283 CONECT C29 3 C25 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C36 H32 CONECT C33 4 C9 H331 H332 H333 CONECT C34 4 C25 H341 H342 H343 CONECT C35 4 C24 H351 H352 H353 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 4 C37 H381 H382 H383 CONECT C39 4 C36 H391 H392 H393 CONECT H6 1 C6 CONECT HO2 1 O12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET SIG 77 HETNAM SIG STIGMATELLIN FORMUL SIG C30 H42 O5 RESIDUE SIH 65 CONECT C1 4 C2 C10 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 O11 C12 H11 CONECT O11 2 C11 CH1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 O20 C21 CONECT O20 1 C20 CONECT C21 4 C20 H211 H212 H213 CONECT CH1 3 O11 OH1 CH2 CONECT OH1 1 CH1 CONECT CH2 4 CH1 CH3 HH21 HH22 CONECT CH3 4 CH2 CH4 HH31 HH32 CONECT CH4 3 CH3 OH4 OH5 CONECT OH4 1 CH4 CONECT OH5 2 CH4 HOH5 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HOH5 1 OH5 END HET SIH 65 HETNAM SIH PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE FORMUL SIH C25 H34 O6 RESIDUE SIL 41 CONECT C1 3 C2 H11 H12 CONECT C2 3 C1 C5 H2 CONECT C5 4 C2 C7 H51 H52 CONECT C7 4 C5 C10 H71 H72 CONECT C10 4 C7 C13 H101 H102 CONECT C13 4 C10 P16 H131 H132 CONECT P16 4 C13 O20 O21 O1 CONECT O20 1 P16 CONECT O21 2 P16 C23 CONECT C23 4 O21 C24 H231 H232 CONECT C24 4 C23 C27 O28 H24 CONECT C27 4 C24 O31 H271 H272 CONECT O28 2 C24 C30 CONECT C30 4 O28 O31 C34 C38 CONECT O31 2 C27 C30 CONECT C34 4 C30 H341 H342 H343 CONECT C38 4 C30 H381 H382 H383 CONECT O1 2 P16 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT HO1 1 O1 END HET SIL 41 HETSYN SIL O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSP HETSYN 2 SIL HONATE, O-[(S)-IPG] 6-HEXENYL PHOSPHONATE HETNAM SIL [(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HE HETNAM 2 SIL X-5-ENYLPHOSPHONATE FORMUL SIL C12 H23 O5 P1 RESIDUE SIM 71 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT O3 2 C3 HO3 CONECT O5 2 C5 HO5 CONECT O14 2 C14 C18 CONECT O18 1 C18 CONECT C1 3 O1A O1B C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C13 H8 CONECT C9 4 C8 C10 C9A H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 4 C17 C15 C24 H16 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 O14 C15 C13 H14 CONECT C13 4 C8 C12 C14 H13 CONECT C9A 4 C9 H9A1 H9A2 H9A3 CONECT C18 3 O14 O18 C19 CONECT C19 4 C18 C20 C22 C23 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT C23 4 C19 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A3 1 C9A CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET SIM 71 HETSYN SIM DIMETHYL-COMPACTIN HETNAM SIM SIMVASTATIN FORMUL SIM C25 H40 O6 RESIDUE SIN 14 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 O4 CONECT O3 1 C4 CONECT O4 2 C4 HO4 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO4 1 O4 END HET SIN 14 HETNAM SIN SUCCINIC ACID FORMUL SIN C4 H6 O4 RESIDUE SK2 50 CONECT O6 2 S1 HO6 CONECT S1 4 O6 O4 O5 N3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N3 3 S1 C15 HN3 CONECT C15 3 N3 C16 C14 CONECT C16 3 C15 C1 H16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C2 CONECT C12 4 C13 N2 H121 H122 CONECT N2 3 C12 C4 C7 CONECT C4 4 N2 C5 C3 H4 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT C6 4 N1 H61 H62 H63 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C13 C3 C1 CONECT C1 3 C16 C2 H1 CONECT C7 3 N2 O3 O2 CONECT O3 1 C7 CONECT O2 2 C7 C8 CONECT C8 4 O2 C11 H81 H82 CONECT C11 3 C8 C19 C18 CONECT C19 3 C11 C9 H19 CONECT C9 3 C19 C17 H9 CONECT C18 3 C11 C10 H18 CONECT C10 3 C18 C17 H10 CONECT C17 3 C9 C10 H17 CONECT HO6 1 O6 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H19 1 C19 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H17 1 C17 END HET SK2 50 HETNAM SK2 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI HETNAM 2 SK2 NOLINE-2-CARBOXYLIC ACID BENZYL ESTER FORMUL SK2 C19 H21 N3 O6 S1 RESIDUE SK3 34 CONECT C5 4 N5 C4 C1 H5 CONECT N5 3 C5 C6 HN5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C5 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT C6 4 N5 C7 H61 H62 CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET SK3 34 HETNAM SK3 (1R,2R,3S,4S,5R)-5-(BENZYLAMINO)CYCLOPENTANE-1,2,3,4-TE HETNAM 2 SK3 TROL FORMUL SK3 C12 H17 N1 O4 RESIDUE SKA 21 CONECT CL4 1 C4 CONECT C4 3 CL4 C5 C3 CONECT C5 3 C4 C11 C6 CONECT C11 4 C5 N10 H111 H112 CONECT N10 3 C11 C9 H10 CONECT C9 4 N10 C8 H91 H92 CONECT C8 4 C9 C6 H81 H82 CONECT C6 3 C5 C8 C1 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL3 CONECT CL3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 END HET SKA 21 HETSYN SKA SK&F 64139 HETNAM SKA 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE FORMUL SKA C9 H9 Cl2 N1 RESIDUE SKD 37 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O6 O7 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C2 C7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET SKD 37 HETSYN SKD 2,7-ANHYDRO-NEU5AC HETNAM SKD 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIO HETNAM 2 SKD XA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID FORMUL SKD C11 H17 N1 O8 RESIDUE SKF 26 CONECT C4 3 C5 C9 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 S CONECT C7 3 C6 C8 HC7 CONECT S 4 C6 O1 O2 N CONECT C8 3 C7 C9 C1 CONECT C9 3 C4 C8 C3 CONECT O1 1 S CONECT O2 1 S CONECT N 3 S H1N H2N CONECT C1 4 C8 N1 HC11 HC12 CONECT C2 4 C3 N1 HC21 HC22 CONECT C3 4 C9 C2 HC31 HC32 CONECT N1 3 C1 C2 HN1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT H1N 1 N CONECT H2N 1 N CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HN1 1 N1 END HET SKF 26 HETNAM SKF 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE FORMUL SKF C9 H12 N2 O2 S1 RESIDUE SKM 22 CONECT O12 2 C8 H12 CONECT C8 4 O12 C6 C9 H8 CONECT C6 4 C8 O7 C5 H6 CONECT O7 2 C6 HO7 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 C1 C10 CONECT C1 3 C4 O2 O3 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C10 3 C4 C9 H10 CONECT C9 4 C8 C10 O11 H9 CONECT O11 2 C9 H11 CONECT H12 1 O12 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H11 1 O11 END HET SKM 22 HETSYN SKM SHIKIMATE HETNAM SKM (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC HETNAM 2 SKM ACID FORMUL SKM C7 H10 O5 RESIDUE SKP 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 C8 CONECT O4 2 C7 HO4 CONECT O5 1 C7 CONECT P1 4 O1 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O8 2 P1 HO8 CONECT C8 4 O3 C9 C10 O14 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 O9 O10 CONECT O9 1 C10 CONECT O10 2 C10 H10 CONECT P2 4 O11 O12 O13 O14 CONECT O11 1 P2 CONECT O12 2 P2 H12 CONECT O13 2 P2 H13 CONECT O14 2 C8 P2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 O10 CONECT H12 1 O12 CONECT H13 1 O13 END HET SKP 42 HETSYN SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPH HETSYN 2 SKP ATE HETNAM SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPH HETNAM 2 SKP ONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID FORMUL SKP C10 H16 O14 P2 RESIDUE SL1 76 CONECT N1 3 C1 S H1 CONECT C1 4 N1 C2 N4 HA CONECT C2 3 C1 O1 N2 CONECT O1 1 C2 CONECT N2 3 C2 C3 C7 CONECT C3 4 N2 C4 H3C1 H3C2 CONECT C4 3 C3 O3 N3 CONECT O3 1 C4 CONECT N3 3 C4 C5 H3 CONECT C5 4 N3 C6 C20 H5 CONECT C6 3 C5 O2 H6 CONECT O2 1 C6 CONECT C7 3 N2 C9 C19 CONECT C9 3 C7 C8 C16 CONECT C8 3 C9 N4 C10 CONECT N4 2 C1 C8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C9 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C7 C18 H19 CONECT C20 4 C5 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N5 H221 H222 CONECT N5 3 C22 C23 HB CONECT C23 3 N5 N6 N7 CONECT N6 3 C23 H6N1 H6N2 CONECT N7 2 C23 H7 CONECT S 4 N1 O4 O5 C24 CONECT O4 1 S CONECT O5 1 S CONECT C24 4 S C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H1 1 N1 CONECT HA 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HB 1 N5 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H7 1 N7 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET SL1 76 HETNAM SL1 N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-2- HETNAM 2 SL1 {(3R)-3-[(BENZYLSULFONYL)AMINO]-2-OXO-5-PHENYL-2,3-DIHY HETNAM 3 SL1 DRO-1H-1,4-BENZODIAZEPIN-1-YL}ACETAMIDE FORMUL SL1 C30 H33 N7 O5 S1 RESIDUE SL2 66 CONECT PB 4 O1B O2B O3A O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2 CONECT O3A 2 PB PA CONECT O3B 2 PB HO3 CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO1 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H51' H52' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3' H22' CONECT C2' 4 C3' C1' O3' H21' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT N6 3 C6 H61 H62 CONECT O3' 2 C2' C1 CONECT C1 3 O3' OC CA CONECT OC 1 C1 CONECT CA 3 C1 CB CE CONECT CB 3 CA CC HCB CONECT CC 4 CB CC1 CC2 ND CONECT CC1 4 CC H1CC H2CC H3CC CONECT CC2 4 CC H4CC H5CC H6CC CONECT ND 3 CC OR CE CONECT OR 2 ND HOR CONECT CE 4 CA ND CE1 CE2 CONECT CE1 4 CE H1CE H2CE H3CE CONECT CE2 4 CE H4CE H5CE H6CE CONECT H51' 1 C5' CONECT H52' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H22' 1 C3' CONECT H21' 1 C2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT HCB 1 CB CONECT H1CC 1 CC1 CONECT H2CC 1 CC1 CONECT H3CC 1 CC1 CONECT H4CC 1 CC2 CONECT H5CC 1 CC2 CONECT H6CC 1 CC2 CONECT HOR 1 OR CONECT H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 CONECT HO1 1 O2A CONECT HO2 1 O2B CONECT HO3 1 O3B END HET SL2 66 HETNAM SL2 3'-DEOXY-2'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL HETNAM 2 SL2 ) ADENOSINE 5'-DIPHOSPHATE FORMUL SL2 C19 H28 N6 O11 P2 RESIDUE SL3 66 CONECT N6 3 C6 H61 H62 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H21' H22' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H51' H52' CONECT O5' 2 C5' PA CONECT PA 4 O5' O2A O1A O3A CONECT O2A 1 PA CONECT O1A 2 PA HO3 CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O2B 1 PB CONECT O1B 2 PB HO1 CONECT O3B 2 PB HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' C1 CONECT C1 3 O3' OC CA CONECT OC 1 C1 CONECT CA 3 C1 CB CE CONECT CB 3 CA CC HCB CONECT CC 4 CB CC1 CC2 ND CONECT CC1 4 CC H1CC H2CC H3CC CONECT CC2 4 CC H4CC H5CC H6CC CONECT ND 3 CC OR CE CONECT OR 2 ND HOR CONECT CE 4 CA ND CE2 CE1 CONECT CE2 4 CE H4CE H5CE H6CE CONECT CE1 4 CE H1CE H2CE H3CE CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H21' 1 C2' CONECT H22' 1 C2' CONECT H4' 1 C4' CONECT H51' 1 C5' CONECT H52' 1 C5' CONECT H3' 1 C3' CONECT HCB 1 CB CONECT H1CC 1 CC1 CONECT H2CC 1 CC1 CONECT H3CC 1 CC1 CONECT H4CC 1 CC2 CONECT H5CC 1 CC2 CONECT H6CC 1 CC2 CONECT HOR 1 OR CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 CONECT H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 CONECT HO1 1 O1B CONECT HO2 1 O3B CONECT HO3 1 O1A END HET SL3 66 HETNAM SL3 2'-DEOXY-3'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL HETNAM 2 SL3 ) ADENOSINE 5'-DIPHOSPHATE FORMUL SL3 C19 H28 N6 O11 P2 RESIDUE SLB 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET SLB 40 HETSYN SLB BETA-SIALIC ACID HETNAM SLB 5-N-ACETYL-BETA-D-NEURAMINIC ACID FORMUL SLB C11 H19 N1 O9 RESIDUE SLE 24 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 CH C3 H2 CONECT CH 4 C2 S HH1 HH2 CONECT S 2 CH HS CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 CM C5 H4 CONECT CM 4 C4 HM1 HM2 HM3 CONECT C5 4 C4 H51 H52 H53 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HS 1 S CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET SLE 24 HETNAM SLE 2-(THIOMETHYLENE)-4-METHYLPENTANOIC ACID FORMUL SLE C7 H14 O2 S1 RESIDUE SLF 136 CONECT C35 4 C34 H351 H352 H353 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 3 C19 O2 N CONECT O2 1 C18 CONECT N 3 C18 C1 HN CONECT C1 4 N C C2 H1 CONECT C 4 C1 O H1A H2A CONECT O 2 C C36 CONECT C36 4 O O8 C37 H36 CONECT O8 2 C36 C40 CONECT C40 4 O8 C41 C39 H40 CONECT C41 4 C40 O9 H411 H412 CONECT O9 2 C41 HO9 CONECT C39 4 C40 O7 C38 H39 CONECT O7 2 C39 HO7 CONECT C38 4 C39 O5 C37 H38 CONECT O5 2 C38 S CONECT S 4 O5 O6 O12 O13 CONECT O6 2 S HO6 CONECT O12 1 S CONECT O13 1 S CONECT C37 4 C36 C38 O4 H37 CONECT O4 2 C37 HO4 CONECT C2 4 C1 O1 C3 H2 CONECT O1 2 C2 HO1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C CONECT H2A 1 C CONECT H36 1 C36 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HO9 1 O9 CONECT H39 1 C39 CONECT HO7 1 O7 CONECT H38 1 C38 CONECT HO6 1 O6 CONECT H37 1 C37 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET SLF 136 HETNAM SLF SULFATE-3-D-GALACTOSYL-BETA-1-1-N-STEAROYL-D-SPHINGOSIN HETNAM 2 SLF E FORMUL SLF C42 H81 N1 O11 S1 RESIDUE SLN 67 CONECT O1B 2 PB H1B CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB H2B CONECT O3B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O2 CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O2 2 PA C2' CONECT C2' 4 O2 C1A C1' H21 CONECT C1A 4 C2' NB H1AA H2AA CONECT NB 3 C1A C1B HNB CONECT C1B 3 NB OC CA CONECT OC 1 C1B CONECT CA 4 C1B CB CE HCA CONECT CB 4 CA CC HCB1 HCB2 CONECT CC 4 CB CC1 CC2 ND CONECT CC1 4 CC H1CC H2CC H3CC CONECT CC2 4 CC H4CC H5CC H6CC CONECT ND 3 CC OR CE CONECT OR 2 ND HOR CONECT CE 4 CA ND CE1 CE2 CONECT CE1 4 CE H1CE H2CE H3CE CONECT CE2 4 CE H4CE H5CE H6CE CONECT C1' 4 C2' N1 H11 H12 CONECT N1 3 C1' CB1 HN1 CONECT CB1 3 N1 CB2 CB6 CONECT CB2 3 CB1 NN1 CB3 CONECT NN1 3 CB2 ON1 ON2 CONECT ON1 1 NN1 CONECT ON2 1 NN1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 NA1 CB5 CONECT NA1 2 CB4 NA2 CONECT NA2 2 NA1 NA3 CONECT NA3 1 NA2 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT H1B 1 O1B CONECT H2B 1 O2B CONECT H1A 1 O1A CONECT H21 1 C2' CONECT H1AA 1 C1A CONECT H2AA 1 C1A CONECT HNB 1 NB CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT H1CC 1 CC1 CONECT H2CC 1 CC1 CONECT H3CC 1 CC1 CONECT H4CC 1 CC2 CONECT H5CC 1 CC2 CONECT H6CC 1 CC2 CONECT HOR 1 OR CONECT H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 CONECT H11 1 C1' CONECT H12 1 C1' CONECT HN1 1 N1 CONECT HB3 1 CB3 CONECT HB5 1 CB5 CONECT HB6 1 CB6 END HET SLN 67 HETSYN SLN (SL-NANDP) HETNAM SLN 1-(4-AZIDO-2-NITROPHENYL)AMINO-3-(1-OXYL-2,2,5,5-TETRAM HETNAM 2 SLN ETHYLPYRROLIDINYL-3-CARBAMIDO)-2-PROPYLDISPHOSPHATE FORMUL SLN C18 H29 N7 O11 P2 RESIDUE SLT 82 CONECT O17 1 C17 CONECT C17 3 O17 C18 N12 CONECT C18 4 C17 H181 H182 H183 CONECT N12 3 C17 C12 H11 CONECT C12 4 N12 C13 C11 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 C9 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 H9 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 H10 CONECT C16 4 C15 O16 H161 H162 CONECT O16 2 C16 H16 CONECT C11 4 C12 O11 C10 H17 CONECT O11 2 C11 H18 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 O13 C10 C19 O9 CONECT C19 3 C9 O20 O19 CONECT O20 2 C19 H20 CONECT O19 1 C19 CONECT O9 2 C9 C3 CONECT C3 4 O9 C4 C2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O4 2 C4 HO4 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 C4A CONECT C4A 4 O1 C5A C3A H4A CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C5A C1A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A H6A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A H6 CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A H7 CONECT C1A 4 O5A C2A O1A H1A CONECT O1A 2 C1A H8 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H11 1 N12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H9 1 O14 CONECT H15 1 C15 CONECT H10 1 O15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H16 1 O16 CONECT H17 1 C11 CONECT H18 1 O11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H20 1 O20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A 1 O6A CONECT H3A 1 C3A CONECT H6 1 O3A CONECT H2A 1 C2A CONECT H7 1 O2A CONECT H1A 1 C1A CONECT H8 1 O1A END HET SLT 82 HETSYN SLT LACTOSE SIALIC ACID; ALPHA(2,3) SIALYL LACTOSE HETNAM SLT 5-(ACETYLAMINO)-3,5-DIDEOXYNON-2-ULOPYRANONOSYL-(2->3)- HETNAM 2 SLT BETA-D-LYXO-HEXOPYRANOSYL-(1->4)HEXOPYRANOSE FORMUL SLT C23 H39 N1 O19 RESIDUE SLU 58 CONECT O39 1 C16 CONECT C16 3 O39 C14 N40 CONECT C14 3 C16 N15 C13 CONECT N15 2 C14 C11 CONECT C13 3 C14 S12 H13 CONECT S12 2 C13 C11 CONECT C11 3 N15 S12 C8 CONECT C8 3 C11 S9 N7 CONECT S9 2 C8 C4 CONECT C4 3 S9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O10 C1 CONECT O10 2 C6 H10 CONECT C3 3 C4 N7 C2 CONECT N7 2 C8 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT N40 3 C16 S17 H40 CONECT S17 4 N40 O18 O19 O20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT O20 2 S17 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 4 C21 C23 O26 H22 CONECT C23 4 C22 O27 C24 H23 CONECT O27 2 C23 H27 CONECT C24 4 C23 O28 C25 H24 CONECT O28 2 C24 H28 CONECT C25 4 C24 O26 N35 H25 CONECT O26 2 C22 C25 CONECT N35 3 C25 C32 C36 CONECT C32 3 N35 N31 C33 CONECT N31 2 C32 C30 CONECT C30 3 N31 N29 H30 CONECT N29 2 C30 C34 CONECT C33 3 C32 C34 N37 CONECT C34 3 N29 C33 N38 CONECT N38 3 C34 H381 H382 CONECT N37 2 C33 C36 CONECT C36 3 N35 N37 H36 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H10 1 O10 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H40 1 N40 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 O27 CONECT H24 1 C24 CONECT H28 1 O28 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H381 1 N38 CONECT H382 1 N38 CONECT H36 1 C36 END HET SLU 58 HETNAM SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE FORMUL SLU C21 H18 N8 O8 S3 RESIDUE SLZ 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HXT 1 OXT END HET SLZ 22 HETNAM SLZ L-THIALYSINE FORMUL SLZ C5 H12 N2 O2 S1 RESIDUE SM 1 END HET SM 1 HETNAM SM SAMARIUM (III) ION FORMUL SM Sm1 3+ RESIDUE SM1 61 CONECT N6 3 C18 H6N1 H6N2 CONECT C18 3 N6 N5 N4 CONECT N5 2 C18 H51 CONECT N4 3 C18 C14 H4 CONECT C14 3 N4 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 H12 CONECT C17 3 C12 C16 C11 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C11 4 C17 N3 H111 H112 CONECT N3 3 C11 C10 H3 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 4 C10 C22 N2 H8 CONECT C22 4 C8 H221 H222 H223 CONECT N2 3 C8 C7 H2 CONECT C7 3 N2 C5 O4 CONECT C5 4 C7 C6 N1 H5 CONECT C6 4 C5 O3 H6C1 H6C2 CONECT O3 2 C6 HA CONECT N1 3 C5 S1 H1 CONECT O4 1 C7 CONECT O2 1 S1 CONECT S1 4 N1 O2 O1 C1 CONECT O1 1 S1 CONECT C1 4 S1 C4 H1C1 H1C2 CONECT C4 3 C1 C19 C3 CONECT C19 3 C4 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C2 H21 CONECT C2 3 C21 C3 HC CONECT C3 3 C4 C2 HB CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H51 1 N5 CONECT H4 1 N4 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3 1 N3 CONECT H8 1 C8 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HA 1 O3 CONECT H1 1 N1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HC 1 C2 CONECT HB 1 C3 END HET SM1 61 HETNAM SM1 N-(BENZYLSULFONYL)-D-SERYL-N-(4-{[AMINO(IMINO)METHYL]AM HETNAM 2 SM1 INO}BENZYL)-L-ALANINAMIDE FORMUL SM1 C21 H28 N6 O5 S1 RESIDUE SM2 36 CONECT CAF 3 CAC CAE HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAC SAD HAB CONECT SAD 2 CAB CAE CONECT CAE 3 CAF SAD CAG CONECT CAG 4 CAE CAH HAG1 HAG2 CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HAJ CONECT CAK 4 NAJ B CAL HAK CONECT B 3 CAK OAT OAO CONECT OAT 2 B HAT CONECT OAO 2 B HAO CONECT CAL 3 CAK CAQ CAM CONECT CAQ 3 CAL CAR HAQ CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAS HAN CONECT CAS 3 CAN CAR HAS CONECT CAR 3 CAQ CAS CAU CONECT CAU 3 CAR OAW OAV CONECT OAW 1 CAU CONECT OAV 2 CAU HAV CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAJ 1 NAJ CONECT HAK 1 CAK CONECT HAT 1 OAT CONECT HAO 1 OAO CONECT HAQ 1 CAQ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAS 1 CAS CONECT HAV 1 OAV END HET SM2 36 HETNAM SM2 (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYL HETNAM 2 SM2 BORONIC ACID FORMUL SM2 C14 H14 B1 N1 O5 S1 RESIDUE SM3 33 CONECT CAF 3 CAC CAE HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAC SAD HAB CONECT SAD 2 CAB CAE CONECT CAE 3 CAF SAD CAG CONECT CAG 4 CAE CAH HAG1 HAG2 CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HAJ CONECT CAK 4 NAJ B CAL HAK CONECT B 3 CAK OAT OAO CONECT OAT 2 B HAT CONECT OAO 2 B HAO CONECT CAL 3 CAK CAQ CAM CONECT CAQ 3 CAL CAR HAQ CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAS HAN CONECT CAS 3 CAN CAR HAS CONECT CAR 3 CAQ CAS HAR CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAJ 1 NAJ CONECT HAK 1 CAK CONECT HAT 1 OAT CONECT HAO 1 OAO CONECT HAQ 1 CAQ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAS 1 CAS CONECT HAR 1 CAR END HET SM3 33 HETNAM SM3 (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACI HETNAM 2 SM3 D FORMUL SM3 C13 H14 B1 N1 O3 S1 RESIDUE SM4 40 CONECT O24 2 C22 HO24 CONECT C22 3 O24 O23 C21 CONECT O23 1 C22 CONECT C21 3 C22 CAU H21 CONECT CAU 3 C21 CAR HAU CONECT CAR 3 CAU CAQ CAS CONECT CAQ 3 CAR CAL HAQ CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAS CAM HAN CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAQ CAM CAK CONECT CAK 4 CAL B N HAK CONECT B 3 CAK OAT OAO CONECT OAT 2 B HOAT CONECT OAO 2 B HOAO CONECT N 3 CAK CAH HN CONECT CAH 3 N OAI CAG CONECT OAI 1 CAH CONECT CAG 4 CAH CAE HAG1 HAG2 CONECT CAE 3 CAG CAF SAD CONECT CAF 3 CAE CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAC SAD HAB CONECT SAD 2 CAE CAB CONECT HO24 1 O24 CONECT H21 1 C21 CONECT HAU 1 CAU CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HOAT 1 OAT CONECT HOAO 1 OAO CONECT HN 1 N CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB END HET SM4 40 HETSYN SM4 (2E)-3-(3-{(R)-(DIHYDROXYBORYL)[(2-THIENYLACETYL)AMINO] HETSYN 2 SM4 METHYL}PHENYL)ACRYLIC ACID HETNAM SM4 (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVIN HETNAM 2 SM4 YL)-PHENYL) METHYLBORONIC ACID FORMUL SM4 C16 H16 B1 N1 O5 S1 RESIDUE SMA 79 CONECT C2 3 C3 C9 O1 CONECT C3 3 C2 C3M C4 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT C4 3 C3 C4A O4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 O5 CONECT C5M 4 O5 H5M1 H5M2 H5M3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O7 CONECT C7M 4 O7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8A O8 CONECT C8A 3 C4A C8 O1 CONECT C9 4 C2 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C22 H11 CONECT C12 4 C11 C13 O12 H12 CONECT C13 4 C12 C14 C24 H13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C26 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C11 H221 H222 H223 CONECT C23 4 O12 H231 H232 H233 CONECT C24 4 C13 H241 H242 H243 CONECT C25 4 O14 H251 H252 H253 CONECT C26 4 C19 H261 H262 H263 CONECT O1 2 C2 C8A CONECT O4 1 C4 CONECT O5 2 C5 C5M CONECT O7 2 C7 C7M CONECT O8 2 C8 HO8 CONECT O12 2 C12 C23 CONECT O14 2 C14 C25 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO8 1 O8 END HET SMA 79 HETNAM SMA STIGMATELLIN A FORMUL SMA C30 H42 O7 RESIDUE SMB 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO1 1 O1 END HET SMB 17 HETNAM SMB 2-METHYLBUTANOIC ACID FORMUL SMB C5 H10 O2 RESIDUE SMC 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CS CONECT CS 4 SG HCS1 HCS2 HCS3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT HXT 1 OXT END HET SMC 17 HETNAM SMC S-METHYLCYSTEINE FORMUL SMC C4 H9 N1 O2 S1 RESIDUE SMD 48 CONECT O12 2 C12 H5 CONECT C12 4 O12 C13 C11 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 H4 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 H3 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 O16 H161 H162 CONECT O16 2 C16 H16 CONECT O15 2 C15 C11 CONECT C11 4 C12 O15 S22 H11 CONECT S22 2 C11 C22 CONECT C22 4 S22 C21 C23 H22 CONECT C21 4 C22 O21 O25 H21 CONECT O21 2 C21 C27 CONECT C27 4 O21 H271 H272 H273 CONECT O25 2 C21 C25 CONECT C23 4 C22 O23 C24 H23 CONECT O23 2 C23 H2 CONECT C24 4 C23 O24 C25 H24 CONECT O24 2 C24 H1 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 O26 H261 H262 CONECT O26 2 C26 H26 CONECT H5 1 O12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H4 1 O13 CONECT H14 1 C14 CONECT H3 1 O14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H16 1 O16 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H23 1 C23 CONECT H2 1 O23 CONECT H24 1 C24 CONECT H1 1 O24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H26 1 O26 END HET SMD 48 HETNAM SMD METHYL-2-S-(ALPHA-D-MANNOPYRANOSYL)-2-THIO-ALPHA-D-MANN HETNAM 2 SMD OPYRANOSIDE FORMUL SMD C13 H24 O10 S1 RESIDUE SME 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB S HG2 HG3 CONECT S 3 CG OE CE CONECT OE 1 S CONECT CE 4 S HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET SME 21 HETNAM SME METHIONINE SULFOXIDE FORMUL SME C5 H11 N1 O3 S1 RESIDUE SMF 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 4 CZ S HH2 HH3 CONECT S 4 CH O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH2 1 CH CONECT HH3 1 CH CONECT HO3 1 O3 CONECT HXT 1 OXT END HET SMF 30 HETNAM SMF 4-SULFOMETHYL-L-PHENYLALANINE FORMUL SMF C10 H13 N1 O5 S1 RESIDUE SMG 31 CONECT O61 2 C6 H61 CONECT O62 1 C6 CONECT C6 3 O61 O62 C5 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT O31 1 C3 CONECT C3 3 C4 O31 N1 CONECT N1 3 C3 C1 HN1 CONECT O11 1 C2 CONECT O12 2 C2 H12 CONECT C2 3 O11 O12 C1 CONECT C1 4 N1 C2 CB H1 CONECT CB 4 C1 CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT H61 1 O61 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N1 CONECT H12 1 O12 CONECT H1 1 C1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET SMG 31 HETNAM SMG N-SUCCINYL METHIONINE FORMUL SMG C9 H15 N1 O5 S1 RESIDUE SML 18 CONECT C32 4 S33 H321 H322 H323 CONECT S33 4 C32 O34 O35 C36 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C36 3 S33 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 END HET SML 18 HETNAM SML PHENYL METHYL SULFONE FORMUL SML C7 H8 O2 S1 RESIDUE SMM 54 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 4 CG CE C5' HD1 CONECT CE 4 SD HE1 HE2 HE3 CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C CXT CONECT CXT 4 OXT HXT1 HXT2 HXT3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 SD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HXT1 1 CXT CONECT HXT2 1 CXT CONECT HXT3 1 CXT END HET SMM 54 HETNAM SMM S-ADENOSYLMETHIONINE METHYL ESTER FORMUL SMM C16 H26 N6 O5 S1 RESIDUE SMN 19 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C10 O8 H7 CONECT C10 3 C7 O11 O12 CONECT O8 2 C7 HO8 CONECT O11 1 C10 CONECT O12 2 C10 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT HO2 1 O12 END HET SMN 19 HETNAM SMN (S)-MANDELIC ACID FORMUL SMN C8 H8 O3 RESIDUE SMO 4 CONECT S 1 MO CONECT MO 3 S OM2 OM1 CONECT OM2 1 MO CONECT OM1 1 MO END HET SMO 4 HETNAM SMO DIOXOSULFIDOMOLYBDENUM(VI) ION FORMUL SMO Mo1 O2 S1 RESIDUE SMP 38 CONECT P 4 CMP OP1 O5' OP3 CONECT CMP 4 P HMP1 HMP2 HMP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HMP1 1 CMP CONECT HMP2 1 CMP CONECT HMP3 1 CMP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET SMP 38 HETNAM SMP 2'-DEOXY-ADENOSINE-5'-SP-MONOMETHYLPHOSPHONATE FORMUL SMP C11 H16 N5 O5 P1 RESIDUE SMS 37 CONECT S2 4 N1 O10 O9 O8 CONECT N1 3 S2 HN11 HN12 CONECT O10 1 S2 CONECT O9 1 S2 CONECT O8 2 S2 C1 CONECT C1 4 O8 C2 HC11 HC12 CONECT C2 4 C1 C3 O3 O1 CONECT C3 4 C2 C4 O2 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O3 HC61 HC62 CONECT O3 2 C2 C6 CONECT O5 2 C5 S1 CONECT S1 4 O5 O7 O6 O4 CONECT O7 1 S1 CONECT O6 1 S1 CONECT O4 2 C4 S1 CONECT O2 2 C3 C7 CONECT C7 4 O2 C9 C8 O1 CONECT C9 4 C7 HC91 HC92 HC93 CONECT C8 4 C7 HC81 HC82 HC83 CONECT O1 2 C2 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 END HET SMS 37 HETNAM SMS SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL HETNAM 2 SMS -BETA-FRUCTOPYRANOSE ESTER FORMUL SMS C9 H15 N1 O10 S2 RESIDUE SMT 47 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P H2P CONECT OP3 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A H5A1 H5A2 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB HA1 HA2 CONECT CB 4 CA' SC HB1 HB2 CONECT SC 2 CB CD CONECT CD 4 SC HD1 HD2 HD3 CONECT H2P 1 OP2 CONECT H3P 1 OP3 CONECT H5' 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5A 1 C5A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT HA1 1 CA' CONECT HA2 1 CA' CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD END HET SMT 47 HETNAM SMT 2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE FORMUL SMT C13 H21 N2 O9 P1 S1 RESIDUE SN0 30 CONECT CA 4 C CB N1 HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1A HD2 HD3 CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 OD1 OD2 CONECT OD1 2 C4 HD1 CONECT OD2 1 C4 CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HD1 1 OD1 END HET SN0 30 HETNAM SN0 N-(3-CARBOXYPROPANOYL)-L-NORVALINE FORMUL SN0 C9 H15 N1 O5 RESIDUE SN1 21 CONECT CA2 3 CB2 C2 HA2 CONECT CB2 3 CA2 CG HB2 CONECT CG 3 CB2 CD1 CD2 CONECT CD1 3 CG CE1 OH2 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH1 CONECT OH1 2 CZ HH1 CONECT OH2 2 CD1 HH2 CONECT C2 3 CA2 O2 O1 CONECT O2 1 C2 CONECT O1 2 C2 HO1 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HO1 1 O1 END HET SN1 21 HETNAM SN1 2,4-DIHYDROXY-TRANS CINNAMIC ACID FORMUL SN1 C9 H8 O4 RESIDUE SN2 34 CONECT C1 3 C2 C6 N3 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 N2 CONECT C7 4 C9 N3 HC71 HC72 CONECT C8 4 C10 N3 HC81 HC82 CONECT C9 4 C7 CL2 HC91 HC92 CONECT C10 4 C8 CL1 H101 H102 CONECT C13 3 C3 O4 N4 CONECT O1 1 N1 CONECT O2 1 N2 CONECT O3 1 N1 CONECT O4 1 C13 CONECT O5 1 N2 CONECT N1 3 C4 O1 O3 CONECT N2 3 C6 O2 O5 CONECT N3 3 C1 C7 C8 CONECT N4 3 C13 HN41 HN42 CONECT CL1 1 C10 CONECT CL2 1 C9 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET SN2 34 HETNAM SN2 5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE FORMUL SN2 C11 H12 Cl2 N4 O5 RESIDUE SN3 87 CONECT C1 4 C2 C6 O46 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 N8 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 O7 H6 CONECT O7 2 C6 HO7 CONECT N8 3 C4 C9 C24 CONECT C9 4 N8 C10 C11 H9 CONECT C10 4 C3 C9 H101 H102 CONECT C11 3 C9 N12 O23 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C19 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 C18 C20 CONECT C18 4 N17 C19 H181 H182 CONECT C19 3 C15 C18 H192 CONECT C20 3 N17 N21 N22 CONECT N21 2 C20 HN21 CONECT N22 3 C20 H221 H222 CONECT O23 1 C11 CONECT C24 3 N8 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 N32 H26 CONECT C27 4 C26 C28 CL31 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT CL31 1 C27 CONECT N32 3 C26 C33 HN32 CONECT C33 3 N32 C34 O43 CONECT C34 4 C33 O35 C37 H34 CONECT O35 2 C34 C36 CONECT C36 4 O35 H361 H362 H363 CONECT C37 4 C34 O38 H371 H372 CONECT O38 2 C37 S39 CONECT S39 4 O38 O40 O41 O42 CONECT O40 2 S39 HO40 CONECT O41 1 S39 CONECT O42 1 S39 CONECT O43 1 C33 CONECT O46 2 C1 HO46 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H192 1 C19 CONECT HN21 1 N21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HO40 1 O40 CONECT HO46 1 O46 END HET SN3 87 HETNAM SN3 (R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-CARBAMIMID HETNAM 2 SN3 OYL-2,5-DIHYDRO-1H-PYRROL-3-YL)ETHYLCARBAMOYL)-5,6-DIHY HETNAM 3 SN3 DROXYOCTAHYDRO-1H-INDOL-1-YL)-3-CHLORO-4-METHYL-1-OXOPE HETNAM 4 SN3 NTAN-2-YLAMINO)-2-METHOXY-3-OXOPROPYL HYDROGEN SULFATE FORMUL SN3 C26 H43 Cl1 N6 O10 S1 RESIDUE SN6 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C35 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 N11 CONECT N11 3 C10 C12 HN1 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 HN2 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 N27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N27 3 C24 C28 HN7 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 3 C30 C32 C34 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 4 N31 H341 H342 H343 CONECT C35 4 N7 H351 H352 H353 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN2 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN7 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET SN6 62 HETSYN SN6 SN6999 HETNAM SN6 1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO)BENZAMID HETNAM 2 SN6 O]ANILINO]PYRIDINIUM FORMUL SN6 C29 H27 N5 O1 2+ RESIDUE SN7 66 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N36 CONECT N7 3 C3 C8 C35 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 N11 CONECT N11 3 C10 C12 HN1 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 N37 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 HN2 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 N27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N27 3 C24 C28 HN7 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 3 C30 C32 C34 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 4 N31 H341 H342 H343 CONECT C35 4 N7 H351 H352 H353 CONECT N36 3 C6 H361 H362 CONECT N37 3 C16 H371 H372 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT HN2 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN7 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 END HET SN7 66 HETSYN SN7 SN7167 HETNAM SN7 4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMI HETNAM 2 SN7 DO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE FORMUL SN7 C29 H29 N7 O1 2+ RESIDUE SN8 83 CONECT CBG 3 CAU CBH CBF CONECT CAU 3 CBG CAZ HAU CONECT CAZ 3 CAU CAA CAM CONECT CAA 4 CAZ HAA1 HAA2 HAA3 CONECT CAM 3 CAZ CAQ HAM CONECT CAQ 3 CAM CBH HAQ CONECT CBH 3 CBG CAQ NBJ CONECT NBJ 3 CBH CAC CAT CONECT CAC 4 NBJ HAC1 HAC2 HAC3 CONECT CAT 4 NBJ CAP HAT HAT1 CONECT CAP 3 CAT CBF HAP CONECT CBF 3 CBG CAP NAX CONECT NAX 3 CBF CBC HAX CONECT CBC 4 NAX CAJ CAI HBC CONECT CAJ 4 CBC CAL HAJ HAJ1 CONECT CAL 4 CAJ CBE HAL HAL1 CONECT CAI 4 CBC CAK HAI HAI1 CONECT CAK 4 CAI CBE HAK HAK1 CONECT CBE 4 CAL CAK CAY HBE CONECT CAY 3 CBE OAD NAV CONECT OAD 1 CAY CONECT NAV 3 CAY CBA HAV CONECT CBA 4 NAV CAF CAE HBA CONECT CAF 4 CBA CAH HAF HAF1 CONECT CAH 4 CAF CBB HAH HAH1 CONECT CAE 4 CBA CAG HAE HAE1 CONECT CAG 4 CAE CBB HAG HAG1 CONECT CBB 4 CAH CAG NAW HBB CONECT NAW 3 CBB CBD HAW CONECT CBD 4 NAW CAN CAO HBD CONECT CAN 4 CBD CAR HAN HAN1 CONECT CAR 4 CAN NBI HAR HAR1 CONECT NBI 3 CAR CAB CAS CONECT CAB 4 NBI HAB1 HAB2 HAB3 CONECT CAS 4 NBI CAO HAS HAS1 CONECT CAO 4 CBD CAS HAO HAO1 CONECT HAU 1 CAU CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAT 1 CAT CONECT HAT1 1 CAT CONECT HAP 1 CAP CONECT HAX 1 NAX CONECT HBC 1 CBC CONECT HAJ 1 CAJ CONECT HAJ1 1 CAJ CONECT HAL 1 CAL CONECT HAL1 1 CAL CONECT HAI 1 CAI CONECT HAI1 1 CAI CONECT HAK 1 CAK CONECT HAK1 1 CAK CONECT HBE 1 CBE CONECT HAV 1 NAV CONECT HBA 1 CBA CONECT HAF 1 CAF CONECT HAF1 1 CAF CONECT HAH 1 CAH CONECT HAH1 1 CAH CONECT HAE 1 CAE CONECT HAE1 1 CAE CONECT HAG 1 CAG CONECT HAG1 1 CAG CONECT HBB 1 CBB CONECT HAW 1 NAW CONECT HBD 1 CBD CONECT HAN 1 CAN CONECT HAN1 1 CAN CONECT HAR 1 CAR CONECT HAR1 1 CAR CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAS 1 CAS CONECT HAS1 1 CAS CONECT HAO 1 CAO CONECT HAO1 1 CAO END HET SN8 83 HETSYN SN8 SN8315 HETNAM SN8 1,6-DIMETHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHEN HETNAM 2 SN8 YLCARBAMOYL)PHENYLAMINO)QUINOLINIUM FORMUL SN8 C30 H47 N5 O1 RESIDUE SN9 84 CONECT CAA 4 OAY HAA1 HAA2 HAA3 CONECT OAY 2 CAA CBG CONECT CBG 3 OAY CAF CBI CONECT CAF 3 CBG CAE HAF CONECT CAE 3 CAF CAR HAE CONECT CAR 3 CAE CBH HAR CONECT CBH 3 CAR CBI CBF CONECT CBI 3 CBG CBH NBK CONECT NBK 3 CBI CAC CAU CONECT CAC 4 NBK HAC1 HAC2 HAC3 CONECT CAU 4 NBK CAQ HAU HAU1 CONECT CAQ 3 CAU CBF HAQ CONECT CBF 3 CBH CAQ NAX CONECT NAX 3 CBF CBC HAX CONECT CBC 4 NAX CAL CAK HBC CONECT CAL 4 CBC CAN HAL HAL1 CONECT CAN 4 CAL CBE HAN HAN1 CONECT CAK 4 CBC CAM HAK HAK1 CONECT CAM 4 CAK CBE HAM HAM1 CONECT CBE 4 CAN CAM CAZ HBE CONECT CAZ 3 CBE OAD NAV CONECT OAD 1 CAZ CONECT NAV 3 CAZ CBA HAV CONECT CBA 4 NAV CAH CAG HBA CONECT CAH 4 CBA CAJ HAH HAH1 CONECT CAJ 4 CAH CBB HAJ HAJ1 CONECT CAG 4 CBA CAI HAG HAG1 CONECT CAI 4 CAG CBB HAI HAI1 CONECT CBB 4 CAJ CAI NAW HBB CONECT NAW 3 CBB CBD HAW CONECT CBD 4 NAW CAO CAP HBD CONECT CAO 4 CBD CAS HAO HAO1 CONECT CAS 4 CAO NBJ HAS HAS1 CONECT NBJ 3 CAS CAB CAT CONECT CAB 4 NBJ HAB1 HAB2 HAB3 CONECT CAT 4 NBJ CAP HAT HAT1 CONECT CAP 4 CBD CAT HAP HAP1 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAR 1 CAR CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAU 1 CAU CONECT HAU1 1 CAU CONECT HAQ 1 CAQ CONECT HAX 1 NAX CONECT HBC 1 CBC CONECT HAL 1 CAL CONECT HAL1 1 CAL CONECT HAN 1 CAN CONECT HAN1 1 CAN CONECT HAK 1 CAK CONECT HAK1 1 CAK CONECT HAM 1 CAM CONECT HAM1 1 CAM CONECT HBE 1 CBE CONECT HAV 1 NAV CONECT HBA 1 CBA CONECT HAH 1 CAH CONECT HAH1 1 CAH CONECT HAJ 1 CAJ CONECT HAJ1 1 CAJ CONECT HAG 1 CAG CONECT HAG1 1 CAG CONECT HAI 1 CAI CONECT HAI1 1 CAI CONECT HBB 1 CBB CONECT HAW 1 NAW CONECT HBD 1 CBD CONECT HAO 1 CAO CONECT HAO1 1 CAO CONECT HAS 1 CAS CONECT HAS1 1 CAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAT 1 CAT CONECT HAT1 1 CAT CONECT HAP 1 CAP CONECT HAP1 1 CAP END HET SN9 84 HETSYN SN9 SN8224 HETNAM SN9 8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMIN HETNAM 2 SN9 O)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM FORMUL SN9 C30 H47 N5 O2 RESIDUE SNA 98 CONECT P1 4 O2 O3 O4 C5 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT C5 4 P1 F6 F7 C8 CONECT F6 1 C5 CONECT F7 1 C5 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C11 C15 H141 H142 CONECT C15 4 C14 N16 C17 H15 CONECT N16 3 C15 C31 H16 CONECT C17 3 C15 N18 O19 CONECT N18 3 C17 C20 H18 CONECT O19 1 C17 CONECT C20 4 N18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C49 H241 H242 CONECT N25 3 C26 C33 H25 CONECT C26 4 N25 C27 C31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 H30 CONECT C31 3 N16 C26 O32 CONECT O32 1 C31 CONECT C33 3 N25 O34 C46 CONECT O34 1 C33 CONECT P35 4 O36 O37 O38 C39 CONECT O36 1 P35 CONECT O37 2 P35 H37 CONECT O38 2 P35 H38 CONECT C39 4 P35 F40 F41 C43 CONECT F40 1 C39 CONECT F41 1 C39 CONECT C42 3 C43 C47 H42 CONECT C43 3 C39 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C48 H45 CONECT C46 4 C33 C48 H461 H462 CONECT C47 3 C42 C48 H47 CONECT C48 3 C45 C46 C47 CONECT C49 3 C24 O50 N51 CONECT O50 1 C49 CONECT N51 3 C49 C52 H51 CONECT C52 4 N51 C53 C55 H52 CONECT C53 4 C52 S54 H531 H532 CONECT S54 2 C53 H54 CONECT C55 3 C52 O56 N57 CONECT O56 1 C55 CONECT N57 3 C55 H571 H572 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H18 1 N18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 O30 CONECT H37 1 O37 CONECT H38 1 O38 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 C47 CONECT H51 1 N51 CONECT H52 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H54 1 S54 CONECT H571 1 N57 CONECT H572 1 N57 END HET SNA 98 HETNAM SNA N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)-PENTYLC HETNAM 2 SNA ARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHY HETNAM 3 SNA L}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ACETYLAM HETNAM 4 SNA INO}-SUCCINAMIC ACID FORMUL SNA C32 H41 F4 N5 O13 P2 S1 RESIDUE SNC 15 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB ND CONECT ND 2 SG OE CONECT OE 1 ND CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET SNC 15 HETNAM SNC S-NITROSO-CYSTEINE FORMUL SNC C3 H6 N2 O3 S1 RESIDUE SND 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N S7N N7N CONECT S7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET SND 71 HETNAM SND THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL SND C21 H27 N7 O13 P2 S1 RESIDUE SNG 33 CONECT C1 4 C2 O5 SE H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT CM 4 SE HMC1 HMC2 HMC3 CONECT N2 3 C2 C7 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT SE 2 C1 CM CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT HA 1 N2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H6 1 O6 END HET SNG 33 HETNAM SNG METHYL 2-ACETAMIDO-1,2-DIDEOXY-1-SELENO-BETA-D-GLUCOPYR HETNAM 2 SNG ANOSIDE FORMUL SNG C9 H17 N1 O5 Se1 RESIDUE SNH 45 CONECT C1 3 C2 S5 C22 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 S5 C6 CONECT S5 2 C1 C4 CONECT C6 3 C4 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT N9 3 C3 S11 HN9 CONECT S11 4 N9 O12 O13 C14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C14 3 S11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C17 H211 H212 H213 CONECT C22 3 C1 C23 S26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 S26 C27 CONECT S26 2 C22 C25 CONECT C27 3 C25 C28 O29 CONECT C28 4 C27 H281 H282 H283 CONECT O29 1 C27 CONECT H2 1 C2 CONECT HO7 1 O7 CONECT HN9 1 N9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET SNH 45 HETNAM SNH 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'- HETNAM 2 SNH BITHIOPHENE-5-CARBOXYLIC ACID FORMUL SNH C19 H17 N1 O5 S3 RESIDUE SNI 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 SE C5 CONECT SE 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET SNI 31 HETSYN SNI SELENOINOSINE HETNAM SNI 9-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL) HETNAM 2 SNI -1,9-DIHYDRO-PURINE-6-THIONE FORMUL SNI C10 H12 N4 O4 Se1 RESIDUE SNL 61 CONECT C8 4 C7 C9 H81 H82 CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 C9 C10 CONECT C2 4 C1 C11 C20 C24 CONECT C6 4 C5 C7 C23 H6 CONECT C1 4 C2 C12 H11 H12 CONECT C3 4 C4 C24 H31 H32 CONECT C7 4 C8 C6 H71 H72 CONECT C9 4 C8 C5 C13 O58 CONECT C10 4 C5 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT C12 4 C1 C18 H121 H122 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O57 O58 CONECT C16 3 C17 O59 S61 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C12 C19 O60 CONECT C19 3 C18 C20 H19 CONECT C20 3 C2 C19 C21 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 S61 H22 CONECT C23 4 C6 C22 C24 H23 CONECT C24 4 C2 C3 C23 H24 CONECT O57 1 C15 CONECT O58 2 C9 C15 CONECT O59 1 C16 CONECT O60 1 C18 CONECT S61 2 C16 C22 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET SNL 61 HETSYN SNL 17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21 HETSYN 2 SNL - CARBOXYLIC ACID, GAMMA-LACTONE ACETATE HETNAM SNL SPIRONOLACTONE FORMUL SNL C24 H32 O4 S1 RESIDUE SNN 14 CONECT N1 3 C2 C5 HN CONECT C2 3 N1 C3 O2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 HN31 HN32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 N1 C4 O5 CONECT O2 1 C2 CONECT O5 1 C5 CONECT HN 1 N1 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 END HET SNN 14 HETNAM SNN L-3-AMINOSUCCINIMIDE FORMUL SNN C4 H6 N2 O2 RESIDUE SNO 19 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H22 CONECT C3 3 C2 C4 H33 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H55 CONECT C6 3 C1 C5 H66 CONECT C7 4 C4 C8 O3 H77 CONECT C8 4 C7 O3 H81 H82 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT O3 2 C7 C8 CONECT H22 1 C2 CONECT H33 1 C3 CONECT H55 1 C5 CONECT H66 1 C6 CONECT H77 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET SNO 19 HETSYN SNO (2S)-2-(4-NITROPHENYL)OXIRANE HETNAM SNO (S)-PARA-NITROSTYRENE OXIDE FORMUL SNO C8 H7 N1 O3 RESIDUE SNP 40 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT O1 2 C1 C11 CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 O2 C13 H12 CONECT O2 2 C12 H2O1 CONECT C13 4 C12 N1 H132 H131 CONECT N1 3 C13 C14 H1 CONECT C14 4 N1 C15 C16 H14 CONECT C15 4 C14 H153 H152 H151 CONECT C16 4 C14 H163 H162 H161 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H12 1 C12 CONECT H2O1 1 O2 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H1 1 N1 CONECT H14 1 C14 CONECT H153 1 C15 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H163 1 C16 CONECT H162 1 C16 CONECT H161 1 C16 END HET SNP 40 HETNAM SNP 1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL FORMUL SNP C16 H21 N1 O2 RESIDUE SNR 29 CONECT C1 3 N2 N5 O11 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 C8 H3 CONECT C4 4 C3 N5 C6 H4 CONECT N5 3 C1 C4 HN5 CONECT C6 4 C4 S7 C12 H6 CONECT S7 2 C6 C8 CONECT C8 4 C3 S7 H81 H82 CONECT O11 1 C1 CONECT C12 4 C6 C13 H11 H21 CONECT C13 4 C12 C14 H12 H22 CONECT C14 4 C13 C15 H13 H23 CONECT C15 3 C14 O16 O17 CONECT O16 2 C15 H16 CONECT O17 1 C15 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C12 CONECT H21 1 C12 CONECT H12 1 C13 CONECT H22 1 C13 CONECT H13 1 C14 CONECT H23 1 C14 CONECT H16 1 O16 END HET SNR 29 HETSYN SNR 4-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-BUTYRIC HETSYN 2 SNR ACID HETNAM SNR NORBIOTIN FORMUL SNR C9 H14 N2 O3 S1 RESIDUE SO1 77 CONECT O14 2 C5 H14 CONECT C5 3 O14 O15 C1 CONECT O15 1 C5 CONECT C1 4 C5 C4 C3 C2 CONECT C4 4 C1 C12 C13 H4 CONECT C12 4 C4 C6 H121 H122 CONECT C6 4 C12 C10 C2 H6 CONECT C10 4 C6 C3 H101 H102 CONECT C3 4 C1 C10 C11 C9 CONECT C11 3 C3 O19 H11 CONECT O19 1 C11 CONECT C9 4 C3 C18 C16 H9 CONECT C18 4 C9 C24 H181 H182 CONECT C24 4 C18 C22 H241 H242 CONECT C22 4 C24 C25 C16 H22 CONECT C25 4 C22 H251 H252 H253 CONECT C16 4 C9 C22 C7 H16 CONECT C7 4 C16 C2 H71 H72 CONECT C2 4 C1 C6 C7 C8 CONECT C8 4 C2 O17 H81 H82 CONECT O17 2 C8 C52 CONECT C52 4 O17 O56 C53 H52 CONECT O56 2 C52 C56 CONECT C56 4 O56 C61 C55 H56 CONECT C61 4 C56 H611 H612 H613 CONECT C55 4 C56 O64 C54 H55 CONECT O64 2 C55 C65 CONECT C65 4 O64 H651 H652 H653 CONECT C54 4 C55 O60 C53 H54 CONECT O60 2 C54 H60 CONECT C53 4 C52 C54 O57 H53 CONECT O57 2 C53 H57 CONECT C13 4 C4 C20 C21 H13 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT H14 1 O14 CONECT H4 1 C4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H16 1 C16 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H653 1 C65 CONECT H54 1 C54 CONECT H60 1 O60 CONECT H53 1 C53 CONECT H57 1 O57 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET SO1 77 HETSYN SO1 SORDARIN HETNAM SO1 [1R-(1.ALPHA.,3A.BETA.,4.BETA.,4A.BETA.,7.BETA.,7A.ALPH HETNAM 2 SO1 A.,8A.BETA.)]8A-[(6-DEOXY-4-O-METHYL-BETA-D-ALTROPYRANO HETNAM 3 SO1 SYLOXY)METHYL]-4-FORMYL-4,4A,5,6,7,7A,8,8A-OCTAHYDRO-7- HETNAM 4 SO1 METHYL-3-(1-METHYLETHYL)-1,4-METHANO-S-INDACENE-3A(1H)- HETNAM 5 SO1 CARBOXYLIC ACID FORMUL SO1 C27 H42 O8 RESIDUE SO2 3 CONECT S 2 O1 O2 CONECT O1 1 S CONECT O2 1 S END HET SO2 3 HETNAM SO2 SULFUR DIOXIDE FORMUL SO2 O2 S1 RESIDUE SO3 4 CONECT S 3 O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 1 S END HET SO3 4 HETNAM SO3 SULFITE ION FORMUL SO3 O3 S1 2- RESIDUE SO4 5 CONECT S 4 O1 O2 O3 O4 CONECT O1 1 S CONECT O2 1 S CONECT O3 1 S CONECT O4 1 S END HET SO4 5 HETNAM SO4 SULFATE ION FORMUL SO4 O4 S1 2- RESIDUE SOA 18 CONECT C4 3 C3 C5 C12 CONECT C3 3 C4 C2 N11 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N11 3 C3 HNB1 HNB2 CONECT C12 4 C4 O1 H121 H122 CONECT O1 2 C12 HO1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HNB1 1 N11 CONECT HNB2 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO1 1 O1 END HET SOA 18 HETNAM SOA ISATOIC ANHYDRIDE FORMUL SOA C7 H9 N1 O1 RESIDUE SOC 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SE HB2 HB3 CONECT SE 4 CB OD1 OD2 HE CONECT OD1 1 SE CONECT OD2 1 SE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HE 1 SE END HET SOC 16 HETNAM SOC DIOXYSELENOCYSTEINE FORMUL SOC C3 H7 N1 O4 Se1 RESIDUE SOD 75 CONECT C1 4 C2 C3 C4 C5 CONECT C2 4 C1 C6 C7 C8 CONECT C3 4 C1 C9 C10 C11 CONECT C4 3 C1 C12 C13 CONECT C5 3 C1 O14 O15 CONECT C6 4 C2 C10 C12 H6 CONECT C7 4 C2 C16 H71 H72 CONECT C8 4 C2 O17 H81 H82 CONECT C9 4 C3 C16 C18 H9 CONECT C10 4 C3 C6 H101 H102 CONECT C11 3 C3 O19 H11 CONECT C12 3 C4 C6 H12 CONECT C13 4 C4 C20 C21 H13 CONECT O14 2 C5 H14 CONECT O15 1 C5 CONECT C16 4 C7 C9 C22 H16 CONECT O17 2 C8 C52 CONECT C18 4 C9 C24 H181 H182 CONECT O19 1 C11 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C16 C24 C25 H22 CONECT C24 4 C18 C22 CL5 H24 CONECT C25 4 C22 H251 H252 H253 CONECT C52 4 O17 C53 O56 H52 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 C64 H54 CONECT C55 4 C54 C56 O64 H55 CONECT C56 4 C55 O56 C61 H56 CONECT O56 2 C52 C56 CONECT C61 4 C56 H611 H612 H613 CONECT O64 2 C55 C65 CONECT C65 4 O64 C64 H651 H652 CONECT CL5 1 C24 CONECT C64 3 C54 C65 C70 CONECT C70 3 C64 H701 H702 CONECT H14 1 O14 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H16 1 C16 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H54 1 C54 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET SOD 75 HETNAM SOD (1S,4S,5S,6R,9S,11S)-6-CHLORO-9-FORMYL-13-ISOPROPYL-5-M HETNAM 2 SOD ETHYL-2-({[(3AR,5R,7R ,7AS)-7-METHYL-3-METHYLENEHEXAHYD HETNAM 3 SOD RO-2H-FURO[2,3-C]PYRAN-5-YL]OXY}METHYL)TETR ACYCLO[7.4. HETNAM 4 SOD 0.02,11.04,8]TRIDEC-12-ENE-1-CARBOXYLIC ACI FORMUL SOD C29 H39 Cl1 O6 RESIDUE SOG 48 CONECT C1 4 C2 S1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C1' 4 C2' S1 H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT S1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET SOG 48 HETSYN SOG 1-S-OCTYL-BETA-D-THIOGLUCOSIDE HETNAM SOG 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5- HETNAM 2 SOG TRIOL FORMUL SOG C14 H28 O5 S1 RESIDUE SOH 6 CONECT S 4 O1 O2 O3 O4 CONECT O1 2 S HO1 CONECT O2 1 S CONECT O3 1 S CONECT O4 1 S CONECT HO1 1 O1 END HET SOH 6 HETSYN SOH HYDROSULFATE ION HETNAM SOH HYDROGEN SULFATE FORMUL SOH H1 O4 S1 1- RESIDUE SOM 9 CONECT P1 4 O1 O2 C1 HP1 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT C1 4 P1 H11 H12 H13 CONECT HP1 1 P1 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET SOM 9 HETNAM SOM METHYL PHOSPHINIC ACID FORMUL SOM C1 H5 O2 P1 RESIDUE SON 42 CONECT PB 4 O1B O2B O3B CB CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT CB 4 PB CA HB1 HB2 CONECT CA 3 CB OA O5' CONECT OA 1 CA CONECT O5' 2 CA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT HB1 1 CB CONECT HB2 1 CB CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET SON 42 HETNAM SON ADENOSINE PHOSPHONOACETIC ACID FORMUL SON C12 H16 N5 O8 P1 RESIDUE SOP 92 CONECT N6 3 C6 HN61 HN62 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT P3 4 O3' O32 O33 O31 CONECT O32 2 P3 HO32 CONECT O33 2 P3 HO33 CONECT O31 1 P3 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 2 P2 HO21 CONECT O22 1 P2 CONECT O7 2 P2 CP9 CONECT CP9 4 O7 CP8 HP91 HP92 CONECT CP8 4 CP9 CPB CPA CP7 CONECT CPB 4 CP8 HPB1 HPB2 HPB3 CONECT CPA 4 CP8 HPA1 HPA2 HPA3 CONECT CP7 4 CP8 OP3 CP6 HP7 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HNP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HNP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CA1 CONECT CA1 4 S CA2 HA11 HA12 CONECT CA2 3 CA1 OA1 CA3 CONECT OA1 1 CA2 CONECT CA3 4 CA2 HA31 HA32 HA33 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO32 1 O32 CONECT HO33 1 O33 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO11 1 O11 CONECT HO21 1 O21 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HPB3 1 CPB CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HPA3 1 CPA CONECT HP7 1 CP7 CONECT HOP3 1 OP3 CONECT HNP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HNP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 END HET SOP 92 HETSYN SOP S-(2-OXOPROPYL)-COENZYME A HETNAM SOP [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P HETNAM 2 SOP HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY- HETNAM 3 SOP 2,2-DIMETHYL-4-OXO-4-{[3-OXO-3-({2-[(2-OXOPROPYL)THIO]E HETNAM 4 SOP THYL}AMINO)PROPYL]AMINO}BUTYL DIHYDROGEN DIPHOSPHATE FORMUL SOP C24 H40 N7 O17 P3 S1 RESIDUE SOR 26 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET SOR 26 HETNAM SOR D-SORBITOL FORMUL SOR C6 H14 O6 RESIDUE SOT 18 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 S CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT S 4 N4 O1S O2S HS1 CONECT O1S 1 S CONECT O2S 1 S CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HS1 1 S END HET SOT 18 HETNAM SOT N-HYDROSULFONYLMORPHOLINE FORMUL SOT C4 H9 N1 O3 S1 RESIDUE SOX 44 CONECT O8 1 C7 CONECT C7 3 O8 N4 C6 CONECT N4 3 C7 C3 C5 CONECT C3 4 N4 C11 C2 H3 CONECT C11 3 C3 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 H12 CONECT C2 4 C3 C10 C9 S1 CONECT C10 4 C2 H101 H102 H103 CONECT C9 4 C2 H9C1 H9C2 H9C3 CONECT S1 4 C2 C5 O5 HS CONECT C5 4 N4 S1 C6 H5 CONECT C6 4 C7 C5 N14 H6 CONECT N14 3 C6 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O5 2 S1 HO5 CONECT H3 1 C3 CONECT H12 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT HS 1 S1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO5 1 O5 END HET SOX 44 HETSYN SOX OXIDISED PENICILLIN G HETNAM SOX N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHY HETNAM 2 SOX L-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT-6-YL]-2 HETNAM 3 SOX -PHENYLACETAMIDE FORMUL SOX C16 H20 N2 O5 S1 RESIDUE SOY 61 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB C1 CONECT C1 3 OG O2 C3 CONECT O2 1 C1 CONECT C3 4 C1 C4 N14 H3 CONECT C4 4 C3 S5 N13 H4 CONECT S5 2 C4 C6 CONECT C6 4 S5 C7 C8 C9 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT C8 4 C6 H8C1 H8C2 H8C3 CONECT C9 4 C6 C10 N13 H9 CONECT C10 3 C9 O12 O11 CONECT O12 1 C10 CONECT O11 2 C10 H11 CONECT N13 3 C4 C9 H13 CONECT N14 3 C3 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 O20 CONECT C19 4 C18 H191 H192 H193 CONECT O20 2 C18 N21 CONECT N21 2 O20 C22 CONECT C22 3 C17 N21 C23 CONECT C23 3 C22 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C28 C26 H27 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H11 1 O11 CONECT H13 1 N13 CONECT H14 1 N14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HXT 1 OXT END HET SOY 61 HETNAM SOY OXACILLIN-ACYLATED SERINE FORMUL SOY C22 H26 N4 O8 S1 RESIDUE SP0 41 CONECT C22 3 C23 C21 H22 CONECT C23 3 C22 F40 C24 CONECT F40 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 C22 C26 S18 CONECT S18 4 C21 O19 O20 N17 CONECT O19 1 S18 CONECT O20 1 S18 CONECT N17 3 S18 C9 H17 CONECT C9 3 N17 C10 N8 CONECT C10 3 C9 C6 H10 CONECT C6 3 C10 C4 N7 CONECT C4 3 C6 C5 S3 CONECT C5 3 C4 C1 H5 CONECT C1 3 C5 C2 H1 CONECT C2 3 C1 S3 H2 CONECT S3 2 C4 C2 CONECT N7 2 C6 N8 CONECT N8 3 C9 N7 C11 CONECT C11 3 N8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F27 C15 CONECT F27 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H17 1 N17 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET SP0 41 HETNAM SP0 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL HETNAM 2 SP0 -5-YL]BENZENESULFONAMIDE FORMUL SP0 C19 H13 F2 N3 O2 S2 RESIDUE SP1 34 CONECT P 4 S1P O2P O5' O3' CONECT S1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SP1 34 HETSYN SP1 SP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE HETNAM SP1 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D HETNAM 2 SP1 ][1,3,2]DIOXAPHOSPHININE-2,7-DIOL FORMUL SP1 C10 H12 N5 O5 P1 S1 RESIDUE SP2 104 CONECT CMA 4 O1 HMA1 HMA2 HMA3 CONECT O1 2 CMA C1 CONECT C1 4 O1 CM1 CM2 C2 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 CM3 C6 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CM4 C10 CONECT CM4 4 C9 HM41 HM42 HM43 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CM5 C14 CONECT CM5 4 C13 HM51 HM52 HM53 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CM6 C19 CONECT CM6 4 C18 HM61 HM62 HM63 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CM7 C23 CONECT CM7 4 C22 HM71 HM72 HM73 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 HM81 HM82 HM83 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CMB CM9 CONECT CMB 4 C30 HMB1 HMB2 HMB3 CONECT CM9 4 C30 HM91 HM92 HM93 CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 END HET SP2 104 HETNAM SP2 3,4-DIHYDROSPHEROIDENE FORMUL SP2 C41 H62 O1 RESIDUE SP3 47 CONECT C30 3 C31 C29 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 F35 C33 CONECT F35 1 C32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C29 H34 CONECT C29 3 C30 C34 N8 CONECT N8 3 C29 N7 C9 CONECT N7 2 N8 C6 CONECT C6 3 N7 C3 C10 CONECT C3 3 C6 C2 S4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C5 H1 CONECT C5 3 C1 S4 H5 CONECT S4 2 C3 C5 CONECT C10 3 C6 C9 H10 CONECT C9 3 N8 C10 N11 CONECT N11 3 C9 S12 H11 CONECT S12 4 N11 O13 O14 C15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 3 S12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C25 C18 CONECT C25 4 C19 F28 F26 F27 CONECT F28 1 C25 CONECT F26 1 C25 CONECT F27 1 C25 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 C21 CONECT C21 4 C17 F24 F22 F23 CONECT F24 1 C21 CONECT F22 1 C21 CONECT F23 1 C21 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H18 1 C18 END HET SP3 47 HETNAM SP3 N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3, HETNAM 2 SP3 5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE FORMUL SP3 C21 H12 F7 N3 O2 S2 RESIDUE SP6 44 CONECT N1 3 C5 C6 C3 CONECT C4 4 C21 N6 H41 H42 CONECT C5 3 N1 O2 N6 CONECT C6 3 N1 C8 H61 CONECT C7 3 C8 O3 O4 CONECT C8 3 C6 C7 S1 CONECT C10 3 C13 C19 H10 CONECT C13 3 C10 C15 H13 CONECT C15 3 C13 C21 H15 CONECT C17 3 C21 C19 H17 CONECT C20 3 C11 C16 C14 CONECT C21 3 C4 C15 C17 CONECT O3 1 C7 CONECT O4 2 C7 C11 CONECT C11 4 C20 O4 H111 H112 CONECT C16 3 C20 C18 H16 CONECT C18 3 C16 C9 H18 CONECT C14 3 C20 C12 H14 CONECT C12 3 C14 C9 H12 CONECT C9 3 C18 C12 H9 CONECT C3 3 N1 S1 C2 CONECT S1 2 C8 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 N6 CONECT O1 1 C1 CONECT O2 1 C5 CONECT N6 3 C4 C5 C1 CONECT C19 3 C10 C17 H19 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H19 1 C19 END HET SP6 44 HETNAM SP6 BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[ HETNAM 2 SP6 3,2-C]PYRIMIDINE-2-CARBOXYLATE FORMUL SP6 C21 H16 N2 O4 S1 RESIDUE SPA 15 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT C6 4 C2 C7 H61 H62 CONECT C7 3 C6 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 END HET SPA 15 HETNAM SPA THIOPHENEACETIC ACID FORMUL SPA C6 H6 O2 S1 RESIDUE SPB 42 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10C CONECT C11 3 C10 C12 H11C CONECT C12 3 C11 C13 N15 CONECT C13 3 C12 C14 H13C CONECT C14 3 C9 C13 H14C CONECT N15 3 C12 C16 H15N CONECT C16 3 N15 C17 O22 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O21 O23 CONECT O21 1 C20 CONECT O22 1 C16 CONECT O23 2 C20 H23O CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H13C 1 C13 CONECT H14C 1 C14 CONECT H15N 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23O 1 O23 END HET SPB 42 HETSYN SPB 5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC A HETSYN 2 SPB CID; N-(TRANS-4-STILBENYL)-5-AMINO-5-OXO-PENTANOIC ACID HETNAM SPB 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID FORMUL SPB C19 H19 N1 O3 RESIDUE SPC 42 CONECT C1 3 C2 C6 S11 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 O35 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 HC61 CONECT S11 4 C1 O12 O13 N14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT O35 2 C4 C8 CONECT C8 4 O35 HC81 HC82 HC83 CONECT N14 3 S11 C15 C18 CONECT C15 4 N14 C16 C29 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 N23 H171 CONECT C29 3 C15 O31 N32 CONECT O31 1 C29 CONECT N32 3 C29 O33 H32 CONECT O33 2 N32 H33 CONECT C18 4 N14 C17 H181 H182 CONECT N23 3 C17 O24 H231 CONECT O24 2 N23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H32 1 N32 CONECT H33 1 O33 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 N23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET SPC 42 HETNAM SPC N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYI HETNAM 2 SPC MINO)PYRROLIDINE-2R-CARBOXAMIDE FORMUL SPC C13 H19 N3 O6 S1 RESIDUE SPD 29 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET SPD 29 HETSYN SPD N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE; PA(34) HETNAM SPD SPERMIDINE FORMUL SPD C7 H19 N3 RESIDUE SPE 37 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 HN31 HN32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN31 1 N13 CONECT HN32 1 N13 END HET SPE 37 HETNAM SPE THERMINE FORMUL SPE C9 H24 N4 RESIDUE SPF 107 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H3 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H2 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1' CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H1 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B HO7 CONECT O8A 1 P3B CONECT O9A 2 P3B HO9 CONECT C4B 4 C3B O4B C5B H4' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A HO1 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HO4 CONECT O5A 1 P2A CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP CAP H12 CONECT CDP 4 CBP H11 H12X H13 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP CCP OAP C9P CONECT OAP 2 CAP H10 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C9 CONECT C1 3 C2 C6 O12 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O13 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 S1P C8 O10 CONECT O10 1 C9 CONECT O11 2 C2 C11 CONECT C11 4 O11 H111 H112 H113 CONECT O12 2 C1 H6 CONECT O13 2 C6 C13 CONECT C13 4 O13 H131 H132 H133 CONECT H3 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H1 1 O2B CONECT H3' 1 C3B CONECT HO7 1 O7A CONECT HO9 1 O9A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO1 1 O1A CONECT HO4 1 O4A CONECT H12 1 CCP CONECT H11 1 CDP CONECT H12X 1 CDP CONECT H13 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H4 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET SPF 107 HETNAM SPF SINAPOYL COENZYME A FORMUL SPF C32 H44 N7 O20 P3 S1 RESIDUE SPG 42 CONECT P 4 O1P O2P O3P S6 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT S6 2 P C6 CONECT O1A 1 PA CONECT PA 4 O1A O2A O3A O5' CONECT O2A 2 PA HOA2 CONECT O3A 2 PA HOA3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 S6 C5 N1 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET SPG 42 HETNAM SPG 2-DEAMINO-6-DEOXY-6THIOPHOSPHITE-5'-PHOSPHATE GUANOSINE FORMUL SPG C10 H15 N4 O10 P2 S1 1+ RESIDUE SPH 58 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SPH 58 HETNAM SPH SPHINGOSINE FORMUL SPH C18 H37 N1 O2 RESIDUE SPI 54 CONECT S1 4 O1 O2 C1 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 HC61 CONECT O3 2 C4 C7 CONECT C7 4 O3 HC71 HC72 HC73 CONECT N1 3 S1 C8 C11 CONECT C8 4 N1 C9 C20 HC81 CONECT C9 4 C8 N2 HC91 HC92 CONECT N2 3 C9 C10 C12 CONECT C10 4 N2 C11 H101 H102 CONECT C11 4 N1 C10 H111 H112 CONECT C12 3 N2 O4 O5 CONECT O4 1 C12 CONECT O5 2 C12 C13 CONECT C13 4 O5 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C20 3 C8 NA OB CONECT NA 3 C20 OA HNA CONECT OA 2 NA HOA CONECT OB 1 C20 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT HNA 1 NA CONECT HOA 1 OA END HET SPI 54 HETNAM SPI N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4-BENZYLOXYCARBON HETNAM 2 SPI YL-PIPERAZINE-2-CARBOXAMIDE FORMUL SPI C20 H23 N3 O7 S1 RESIDUE SPK 44 CONECT N1 4 C2 H1A H1B H1C CONECT C2 4 N1 C3 H2A H2B CONECT C3 4 C2 C4 H3A H3B CONECT C4 4 C3 N5 H4A H4B CONECT N5 4 C4 C6 H5A H5B CONECT C6 4 N5 C7 H6A H6B CONECT C7 4 C6 C8 H7A H7B CONECT C8 4 C7 C9 H8A H8B CONECT C9 4 C8 N10 H9A H9B CONECT N10 4 C9 C11 H101 H102 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 4 C13 H141 H142 H143 CONECT H1A 1 N1 CONECT H1B 1 N1 CONECT H1C 1 N1 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5A 1 N5 CONECT H5B 1 N5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H143 1 N14 END HET SPK 44 HETNAM SPK SPERMINE (FULLY PROTONATED FORM) FORMUL SPK C10 H30 N4 4+ RESIDUE SPL 81 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C19 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 N2 O19 C20 CONECT O19 1 C19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SPL 81 HETSYN SPL CERAMIDE HETNAM SPL OCTANOIC ACID (2-HYDROXY-1-HYDROXYMETHYL-HEPTADEC-3-ENY HETNAM 2 SPL L)-AMIDE FORMUL SPL C26 H51 N1 O3 RESIDUE SPM 40 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 HN0 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 HN41 HN42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN41 1 N14 CONECT HN42 1 N14 END HET SPM 40 HETNAM SPM SPERMINE FORMUL SPM C10 H26 N4 RESIDUE SPN 113 CONECT CMA 4 O1 HMA1 HMA2 HMA3 CONECT O1 2 CMA C1 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C1 4 O1 CM1 CM2 C2 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CM3 C6 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CM4 C10 CONECT CM4 4 C9 HM41 HM42 HM43 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CM5 C14 CONECT CM5 4 C13 HM51 HM52 HM53 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 CM6 C19 CONECT CM6 4 C18 HM61 HM62 HM63 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 CM7 C23 H22 CONECT CM7 4 C22 HM71 HM72 HM73 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 HM81 HM82 HM83 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CM9 CMB CONECT CM9 4 C30 HM91 HM92 HM93 CONECT CMB 4 C30 HMB1 HMB2 HMB3 CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB END HET SPN 113 HETNAM SPN SPEROIDENONE FORMUL SPN C41 H70 O2 RESIDUE SPO 102 CONECT CM1 4 O1 HM11 HM12 HM13 CONECT O1 2 CM1 C1 CONECT C1 4 O1 C2 C3 C4 CONECT C2 4 C1 H21A H22A H23 CONECT C3 4 C1 H31 H32A H33 CONECT C4 4 C1 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET SPO 102 HETNAM SPO SPHEROIDENE FORMUL SPO C41 H60 O1 RESIDUE SPP 60 CONECT C2 3 C3 N1 N7 CONECT C3 3 C2 C4 N CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT C8 4 C9 N7 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT C11 4 C12 N10 H111 H112 CONECT C12 4 C11 N7 H121 H122 CONECT C 3 C14 N10 O CONECT C14 3 C C15 N13 CONECT C15 3 C14 C21 H15 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 ND CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N13 CONECT C21 3 C15 C16 C20 CONECT CA 4 CB CC N HA CONECT CB 4 CA HB1 HB2 HB3 CONECT CC 4 CA HC1 HC2 HC3 CONECT CE 4 S HE1 HE2 HE3 CONECT N 3 C3 CA HN CONECT N1 2 C2 C6 CONECT N7 3 C2 C8 C12 CONECT N10 3 C9 C11 C CONECT N13 3 C14 C20 HN3 CONECT ND 3 C17 S HND CONECT O 1 C CONECT OS1 1 S CONECT OS2 1 S CONECT S 4 CE ND OS1 OS2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HC3 1 CC CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HN 1 N CONECT HN3 1 N13 CONECT HND 1 ND END HET SPP 60 HETNAM SPP (1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METH HETNAM 2 SPP YLAMINO)PYRIDINYL]PIPERAZINE FORMUL SPP C22 H28 N6 O3 S1 RESIDUE SPQ 42 CONECT O6P 2 P2 H6P CONECT P2 4 O6P O4P O5P O10 CONECT O4P 2 P2 H4P CONECT O5P 1 P2 CONECT O10 2 P2 C9 CONECT C9 4 O10 C8 C10 O3 CONECT C8 3 C9 O2' O9 CONECT O2' 2 C8 H2' CONECT O9 1 C8 CONECT C10 4 C9 F H101 H102 CONECT F 1 C10 CONECT O3 2 C9 C5 CONECT C5 4 O3 C4 C6 H5 CONECT C4 4 C5 O2 C3 H4 CONECT O2 2 C4 HO2 CONECT C6 4 C5 C1 H61 H62 CONECT C1 3 C6 C7 C2 CONECT C7 3 C1 O5 O4 CONECT O5 2 C7 HO5 CONECT O4 1 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C4 C2 O1 H3 CONECT O1 2 C3 P1 CONECT P1 4 O1 O3P O2P O1P CONECT O3P 2 P1 H3P CONECT O2P 2 P1 H2P CONECT O1P 1 P1 CONECT H6P 1 O6P CONECT H4P 1 O4P CONECT H2' 1 O2' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3P 1 O3P CONECT H2P 1 O2P END HET SPQ 42 HETNAM SPQ (3R,4S,5R)-5-{[(1R)-1-CARBOXY-2-FLUORO-1-(PHOSPHONOOXY) HETNAM 2 SPQ ETHYL]OXY}-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-C HETNAM 3 SPQ ARBOXYLIC ACID FORMUL SPQ C10 H15 F1 O14 P2 RESIDUE SPR 133 CONECT C18 4 C19 C6 H181 H182 CONECT C19 3 C18 O19 H19 CONECT O19 1 C19 CONECT C1 3 C2 O1 O15 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C18 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C20 H8 CONECT C9 4 C8 C10 O1C H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 O4 H171 H172 H173 CONECT C20 4 C8 H201 H202 H203 CONECT O1 1 C1 CONECT O3 2 C3 HO3 CONECT O15 2 C1 C15 CONECT O4 2 C4 C17 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A N3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A HO2A CONECT N3A 3 C3A C7A C8A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O1C O5C H1C1 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C N4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C H6C1 H6C2 H6C3 CONECT C7C 4 N4C H7C1 H7C2 H7C3 CONECT C8C 4 N4C H8C1 H8C2 H8C3 CONECT O1C 2 C9 C1C CONECT N4C 3 C4C C7C C8C CONECT O5C 2 C1C C5C CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT HO2A 1 O2A CONECT H1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT HO3B 1 O3B CONECT HO4B 1 O4B CONECT H1C1 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H7C3 1 C7C CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H8C3 1 C8C END HET SPR 133 HETNAM SPR SPIRAMYCIN I FORMUL SPR C43 H74 N2 O14 RESIDUE SPS 42 CONECT C1 3 O1 N2 C6 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C7 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C6 3 C1 C5 C8 CONECT C8 3 C6 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 C14 H121 CONECT C13 4 C12 O13 H131 H132 CONECT O13 2 C13 HO13 CONECT C14 4 C12 S15 H141 H142 CONECT S15 3 C14 O15 C16 CONECT O15 1 S15 CONECT C16 4 S15 S17 H161 H162 CONECT S17 2 C16 C18 CONECT C18 4 S17 H181 H182 H183 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT HN11 1 N11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO13 1 O13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SPS 42 HETNAM SPS SPARSOMYCIN FORMUL SPS C13 H19 N3 O5 S2 RESIDUE SPT 36 CONECT S5' 2 C5' P CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 S5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT P 4 S5' OP3 OP1 OP2 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET SPT 36 HETNAM SPT 5'-THIO-THYMIDINE PHOSPHONIC ACID FORMUL SPT C10 H15 N2 O7 P1 S1 RESIDUE SPV 14 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 H2'O CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 S H31 H32 CONECT O2 1 C2 CONECT S 4 C3 O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S H2SO CONECT O3S 1 S CONECT H2'O 1 O2' CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2SO 1 O2S END HET SPV 14 HETNAM SPV SULFOPYRUVATE FORMUL SPV C3 H4 O6 S1 RESIDUE SPW 44 CONECT N1 4 C2 D1A D1B D1C CONECT C2 4 N1 C3 H2A H2B CONECT C3 4 C2 C4 H3A H3B CONECT C4 4 C3 N5 H4A H4B CONECT N5 4 C4 C6 D5A D5B CONECT C6 4 N5 C7 H6A H6B CONECT C7 4 C6 C8 H7A H7B CONECT C8 4 C7 C9 H8A H8B CONECT C9 4 C8 N10 H9A H9B CONECT N10 4 C9 C11 DXT DXU CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 4 C13 DXX DXY DXZ CONECT D1A 1 N1 CONECT D1B 1 N1 CONECT D1C 1 N1 CONECT D5A 1 N5 CONECT D5B 1 N5 CONECT DXT 1 N10 CONECT DXU 1 N10 CONECT DXX 1 N14 CONECT DXY 1 N14 CONECT DXZ 1 N14 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET SPW 44 HETSYN SPW SPERMINE (FULLY DEUTERATED FORM) HETNAM SPW N,N'-BIS(3-AMMONIOPROPYL)BUTANE-1,4-DIAMINIUM FORMUL SPW C10 H20 N4 4+ RESIDUE SPX 153 CONECT O40 1 C40 CONECT C40 3 O40 C39 O11 CONECT C39 3 C40 C9 H39 CONECT C9 3 C39 C10 C8 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 H5 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 O7 C6 H7 CONECT O7 2 C7 C48 CONECT C48 4 O7 H481 H482 H483 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 C38 C4 CONECT C38 4 C5 H381 H382 H383 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 O25 CONECT O1 1 C1 CONECT O25 2 C1 C25 CONECT O11 2 C40 C11 CONECT C11 4 C10 O11 C12 H11 CONECT C12 4 C11 C41 C13 H12 CONECT C41 4 C12 H411 H412 H413 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 C49 CONECT C49 4 O13 H491 H492 H493 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 C50 CONECT C50 4 O15 H501 H502 H503 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C42 C19 H18 CONECT C42 4 C18 H421 H422 H423 CONECT C19 4 C18 O19 C20 H19 CONECT O19 2 C19 H1 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 C51 CONECT C51 4 O21 H511 H512 H513 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C43 C25 H24 CONECT C43 4 C24 H431 H432 H433 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 C44 C27 H26 CONECT C44 4 C26 H441 H442 H443 CONECT C27 4 C26 O27 C28 H27 CONECT O27 2 C27 C52 CONECT C52 4 O27 H521 H522 H523 CONECT C28 4 C27 C45 C29 H28 CONECT C45 4 C28 H451 H452 H453 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C46 C33 H32 CONECT C46 4 C32 H461 H462 H463 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 C53 CONECT C53 4 O33 H531 H532 H533 CONECT C34 4 C33 C35 H341 H342 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N36 H36 CONECT N36 3 C36 C47 C37 CONECT C47 4 N36 H471 H472 H473 CONECT C37 3 N36 O37 H37 CONECT O37 1 C37 CONECT H39 1 C39 CONECT H10 1 C10 CONECT H5 1 O10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H13 1 C13 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H19 1 C19 CONECT H1 1 O19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H27 1 C27 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H28 1 C28 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H33 1 C33 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H37 1 C37 END HET SPX 153 HETSYN SPX N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R,1 HETSYN 2 SPX 7S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15,21 HETSYN 3 SPX ,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,2 HETSYN 4 SPX 6-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN- HETSYN 5 SPX 11-YL)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXODODEC-1-ENYL)-N HETSYN 6 SPX -METHYLFORMAMIDE HETNAM SPX SPHINXOLIDE B FORMUL SPX C53 H85 N1 O14 RESIDUE SPY 14 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S 4 C4 O1S O2S HS1 CONECT O1S 1 S CONECT O2S 1 S CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS1 1 S END HET SPY 14 HETNAM SPY 4-HYDROSULFONYLPYRIDINE FORMUL SPY C5 H5 N1 O2 S1 RESIDUE SQ 23 CONECT O1 1 C2 CONECT O2 1 C3 CONECT N1 3 C1 C6 H1 CONECT N2 3 C4 C5 H3 CONECT C1 4 N1 C2 C4 H2 CONECT C2 3 O1 C1 C3 CONECT C3 3 O2 C2 C4 CONECT C4 4 N2 C1 C3 H4 CONECT C5 4 N2 H10 H11 H12 CONECT C6 4 N1 C7 H5 H6 CONECT C7 4 C6 H7 H8 H9 CONECT H1 1 N1 CONECT H3 1 N2 CONECT H2 1 C1 CONECT H4 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 END HET SQ 23 HETSYN SQ SQUARIC ACID HETNAM SQ 3-ETHYLAMINO-4-METHYLAMINO-CYCLOBUTANE-1,2-DIONE FORMUL SQ C7 H12 N2 O2 RESIDUE SQA 81 CONECT C1 4 N2 H1C1 H1C2 H1C3 CONECT N2 3 C1 C3 C25 CONECT C3 4 N2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 3 C5 C7 C26 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 3 C9 C11 C27 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C28 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C29 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C30 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 N2 H251 H252 H253 CONECT C26 4 C6 H261 H262 H263 CONECT C27 4 C10 H271 H272 H273 CONECT C28 4 C15 H281 H282 H283 CONECT C29 4 C19 H291 H292 H293 CONECT C30 4 C23 H301 H302 H303 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET SQA 81 HETSYN SQA (4E,8E,12Z,16Z)-N,N,4,8,13,17,21-HEPTAMETHYLDOCOSA-4,8, HETSYN 2 SQA 12,16,20-PENTAEN-1-AMINE HETNAM SQA 2-AZASQUALENE FORMUL SQA C29 H51 N1 RESIDUE SQD 132 CONECT O6 2 C44 C1 CONECT C44 4 O6 C45 H441 H442 CONECT C45 4 C44 C46 O47 H45 CONECT C46 4 C45 O48 H461 H462 CONECT O47 2 C45 C7 CONECT C7 3 O47 O49 C8 CONECT O49 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT O48 2 C46 C23 CONECT C23 3 O48 O10 C24 CONECT O10 1 C23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT C1 4 O6 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 S H61 H62 CONECT O5 2 C1 C5 CONECT S 4 C6 O7 O8 O9 CONECT O7 1 S CONECT O8 2 S HO8 CONECT O9 1 S CONECT H441 1 C44 CONECT H442 1 C44 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO8 1 O8 END HET SQD 132 HETSYN SQD SULFOQUINOVOSYLDIACYLGLYCEROL HETNAM SQD 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOS HETNAM 2 SQD YL]-SN-GLYCEROL FORMUL SQD C41 H78 O12 S1 RESIDUE SQU 83 CONECT C1 4 C2 H11 H12A H13 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C9 H71 H72 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C20 H181 H182 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C25 H231 H232 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET SQU 83 HETSYN SQU LIPID FRAGMENT HETNAM SQU 2,10,23-TRIMETHYL-TETRACOSANE FORMUL SQU C27 H56 RESIDUE SR 1 END HET SR 1 HETNAM SR STRONTIUM ION FORMUL SR Sr1 2+ RESIDUE SR1 23 CONECT CS 4 S HS1 HS2 HS3 CONECT S 2 CS C5' CONECT C5' 4 S C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' O1' C2' H1' CONECT O1' 2 C1' HO'1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HO'1 1 O1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET SR1 23 HETNAM SR1 5-S-METHYL-5-THIO-ALPHA-D-RIBOFURANOSE FORMUL SR1 C6 H12 O4 S1 RESIDUE SRA 37 CONECT P 4 OP1 S2P OP3 O5' CONECT OP1 2 P HOP1 CONECT S2P 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O2' 2 C2' HO2' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HO2' 1 O2' END HET SRA 37 HETNAM SRA ADENOSINE -5'-THIO-MONOPHOSPHATE FORMUL SRA C10 H14 N5 O6 P1 S1 RESIDUE SRB 37 CONECT C1 3 C2 C6 C7' CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 H10 CONECT C7' 4 C1 C8' H7'1 H7'2 CONECT C8' 4 C7' N B H8' CONECT C9' 4 C H9'1 H9'2 H9'3 CONECT C 3 C9' N O CONECT N 3 C8' C HN CONECT O 1 C CONECT O1B 2 B HOB1 CONECT O2B 2 B HOB2 CONECT O3B 2 B HOB3 CONECT B 4 C8' O1B O2B O3B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HN 1 N CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET SRB 37 HETNAM SRB L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID FORMUL SRB C14 H17 B1 N1 O4 1- RESIDUE SRD 37 CONECT C1 3 C2 C6 C7' CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 H10 CONECT C7' 4 C1 C8' H7'1 H7'2 CONECT C8' 4 C7' N B H8' CONECT C9' 4 C H9'1 H9'2 H9'3 CONECT C 3 C9' N O CONECT N 3 C8' C HN CONECT O 1 C CONECT O1B 2 B HOB1 CONECT O2B 2 B HOB2 CONECT O3B 2 B HOB3 CONECT B 4 C8' O1B O2B O3B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HN 1 N CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET SRD 37 HETNAM SRD D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID FORMUL SRD C14 H17 B1 N1 O4 1- RESIDUE SRI 12 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C HO CONECT CA 3 C N CB CONECT N 2 CA HN CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HO 1 O END HET SRI 12 HETSYN SRI IMINO-SERINE HETNAM SRI (2Z)-3-HYDROXY-2-IMINOPROPANOIC ACID FORMUL SRI C3 H5 N1 O3 RESIDUE SRL 75 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C5 C8 HC7 CONECT C8 3 C7 P9 P10 CONECT P9 4 C8 O20 O21 O24 CONECT P10 4 C8 O27 O28 O31 CONECT O11 2 C2 H11 CONECT C12 4 C1 C14 C15 C16 CONECT C13 4 C3 C17 C18 C19 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C12 H151 H152 H153 CONECT C16 4 C12 H161 H162 H163 CONECT C17 4 C13 H171 H172 H173 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C13 H191 H192 H193 CONECT O20 1 P9 CONECT O21 2 P9 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT O24 2 P9 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT O27 1 P10 CONECT O28 2 P10 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT O31 2 P10 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 H331 H332 H333 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H11 1 O11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET SRL 75 HETSYN SRL SR12813 HETNAM SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHO HETNAM 2 SRL SPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER FORMUL SRL C24 H42 O7 P2 RESIDUE SRM 105 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A CMA CDA C3A CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CDA 4 C2A CEA HDA1 HDA2 CONECT CEA 3 CDA O3A O4A CONECT O3A 1 CEA CONECT O4A 2 CEA H4A CONECT C3A 3 C2A CAA C4A CONECT CAA 4 C3A CBA HAA1 HAA2 CONECT CBA 4 CAA CCA HBA1 HBA2 CONECT CCA 3 CBA O1A O2A CONECT O1A 1 CCA CONECT O2A 2 CCA H2A CONECT C4A 3 CHB NA C3A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 4 C1B CMB CDB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CDB 4 C2B CEB HDB1 HDB2 CONECT CEB 3 CDB O3B O4B CONECT O3B 1 CEB CONECT O4B 2 CEB H4B CONECT C3B 3 C2B CAB C4B CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CCB HBB1 HBB2 CONECT CCB 3 CBB O1B O2B CONECT O1B 1 CCB CONECT O2B 2 CCB H2B CONECT C4B 3 CHC NB C3B CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C CDC C3C CONECT CDC 4 C2C CEC HCD1 HCD2 CONECT CEC 3 CDC O3C O4C CONECT O3C 1 CEC CONECT O4C 2 CEC H4C CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC CCC HBC1 HBC2 CONECT CCC 3 CBC O1C O2C CONECT O1C 1 CCC CONECT O2C 2 CCC H2C CONECT C4C 3 CHD NC C3C CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D CAD C3D CONECT CAD 4 C2D CBD HAD1 HAD2 CONECT CBD 4 CAD CCD HBD1 HBD2 CONECT CCD 3 CBD O1D O2D CONECT O1D 1 CCD CONECT O2D 2 CCD H2D CONECT C3D 3 C2D CDD C4D CONECT CDD 4 C3D CED HDD1 HDD2 CONECT CED 3 CDD O3D O4D CONECT O3D 1 CED CONECT O4D 2 CED H4D CONECT C4D 3 CHA ND C3D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT H4A 1 O4A CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HDB1 1 CDB CONECT HDB2 1 CDB CONECT H4B 1 O4B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H2B 1 O2B CONECT HCD1 1 CDC CONECT HCD2 1 CDC CONECT H4C 1 O4C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H2C 1 O2C CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT HDD1 1 CDD CONECT HDD2 1 CDD CONECT H4D 1 O4D END HET SRM 105 HETNAM SRM SIROHEME FORMUL SRM C42 H42 Fe1 N4 O16 RESIDUE SRN 124 CONECT O11 1 C45 CONECT C45 3 O11 O10 C44 CONECT O10 2 C45 H10 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C39 H411 H412 CONECT C39 4 C41 C40 C38 H39 CONECT C40 4 C39 H401 H402 H403 CONECT C38 3 C39 C36 H38 CONECT C36 3 C38 C37 C32 CONECT C37 4 C36 H371 H372 H373 CONECT C32 4 C36 C33 O7 H32 CONECT C33 4 C32 C47 O1 H33 CONECT C47 3 C33 C46 H47 CONECT C46 3 C47 C31 H46 CONECT O1 2 C33 C1 CONECT O7 2 C32 C31 CONECT C31 4 C46 O7 C30 H31 CONECT C30 4 C31 C29 H301 H302 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 4 C24 O6 C22 H23 CONECT O6 2 C23 HO6 CONECT C22 4 C23 O5 C21 H22 CONECT O5 2 C22 HO5 CONECT C21 4 C22 O9 C20 H21 CONECT O9 2 C21 C16 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 O4 C17 H19 CONECT O4 2 C19 HO4 CONECT C17 4 C19 C18 C16 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C16 4 O9 C17 C15 H16 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 O8 C10 H12 CONECT O8 2 C12 C35 CONECT C35 4 O8 C34 C8 H35 CONECT C34 4 C35 C9 H341 H342 CONECT C9 4 C34 C10 O3 H9 CONECT C10 4 C12 C9 C11 H1 CONECT C11 4 C10 H111 H112 H113 CONECT O3 2 C9 C8 CONECT C8 4 C35 O3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O1 C2 O2 CONECT O2 1 C1 CONECT H10 1 O10 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H38 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H31 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO6 1 O6 CONECT H22 1 C22 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT HO4 1 O4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H35 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H9 1 C9 CONECT H1 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET SRN 124 HETNAM SRN SORANGICIN A FORMUL SRN C47 H66 O11 RESIDUE SRO 25 CONECT OH 2 CZ3 HOH CONECT CZ3 3 OH CH2 CE3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CZ2 NE1 CD2 CONECT NE1 3 CE2 CD1 HNE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD1 CD2 CB CONECT CD2 3 CE2 CG CE3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB NZ HA1 HA2 CONECT NZ 3 CA HNZ1 HNZ2 CONECT HOH 1 OH CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HNE1 1 NE1 CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ END HET SRO 25 HETSYN SRO 3-(2-AMINOETHYL)-1H-INDOL-5-OL HETNAM SRO SEROTONIN FORMUL SRO C10 H12 N2 O1 RESIDUE SRP 48 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA C CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O 1 C CONECT C 3 O3A O CA CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG END HET SRP 48 HETNAM SRP SERYL ADENYLATE FORMUL SRP C13 H19 N6 O9 P1 RESIDUE SRS 72 CONECT S1 4 N5 N6 C2 C26 CONECT N5 2 S1 HN5 CONECT N6 2 S1 HN6 CONECT C2 4 S1 C3 H21 H22A CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C17 H5 CONECT C6 3 C5 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT N4 3 C12 C19 C21 CONECT C13 4 C3 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C5 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 N4 C18 H19 CONECT C20 3 C18 C21 C22 CONECT C21 3 N4 C20 C23 CONECT C22 3 C20 C24 H22 CONECT C23 3 C21 C25 H23 CONECT C24 3 C22 C25 H24 CONECT C25 3 C23 C24 H25 CONECT C26 4 S1 H261 H262 H263 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SRS 72 HETNAM SRS 4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.0(13,18)]NO HETNAM 2 SRS NADECA-12(19),13(18),15,17-TETRAENE-10-CARBAMOYL)PENTA- HETNAM 3 SRS METHYLSULFONEDIIMINE FORMUL SRS C25 H39 N5 O2 S1 RESIDUE SRT 16 CONECT O1 2 C1 H1 CONECT O11 1 C1 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 3 C3 O4 O41 CONECT O4 1 C4 CONECT O41 2 C4 H41 CONECT H1 1 O1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H41 1 O41 END HET SRT 16 HETNAM SRT S,R MESO-TARTARIC ACID FORMUL SRT C4 H6 O6 RESIDUE SRY 79 CONECT C11 4 N11 C21 C61 H11 CONECT N11 3 C11 CA1 HN11 CONECT CA1 3 N11 NB1 NC1 CONECT NB1 3 CA1 HB11 HB12 CONECT NC1 2 CA1 HC11 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C21 N31 C41 H31 CONECT N31 3 C31 CD1 HN31 CONECT CD1 3 N31 NE1 NF1 CONECT NE1 3 CD1 HE11 HE12 CONECT NF1 2 CD1 HF11 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 C12 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C51 HO51 CONECT C61 4 C11 C51 O61 H61 CONECT O61 2 C61 HO61 CONECT C12 4 O41 C22 O42 H12 CONECT C22 4 C12 C32 O13 H22 CONECT C32 4 C22 O32 CG2 C42 CONECT O32 2 C32 HO32 CONECT CG2 3 C32 OG2 HG21 CONECT OG2 1 CG2 CONECT C42 4 C32 CH2 O42 H42 CONECT CH2 4 C42 HH21 HH22 HH23 CONECT O42 2 C12 C42 CONECT O13 2 C22 C13 CONECT C13 4 O13 C23 O53 H13 CONECT C23 4 C13 N23 C33 H23 CONECT N23 3 C23 CI3 HN23 CONECT CI3 4 N23 HI31 HI32 HI33 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 HO43 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT H11 1 C11 CONECT HN11 1 N11 CONECT HB11 1 NB1 CONECT HB12 1 NB1 CONECT HC11 1 NC1 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT HN31 1 N31 CONECT HE11 1 NE1 CONECT HE12 1 NE1 CONECT HF11 1 NF1 CONECT H41 1 C41 CONECT H51 1 C51 CONECT HO51 1 O51 CONECT H61 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO32 1 O32 CONECT HG21 1 CG2 CONECT H42 1 C42 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HN23 1 N23 CONECT HI31 1 CI3 CONECT HI32 1 CI3 CONECT HI33 1 CI3 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 END HET SRY 79 HETSYN SRY STREPTOMYCIN A HETNAM SRY STREPTOMYCIN FORMUL SRY C21 H39 N7 O12 RESIDUE SS1 19 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C8 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C1 H81 H82 H83 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET SS1 19 HETSYN SS1 (1S)-1-PHENYL-ETHANOL HETNAM SS1 1-PHENYLETHANOL FORMUL SS1 C8 H10 O1 RESIDUE SS2 19 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C8 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C1 H81 H82 H83 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET SS2 19 HETSYN SS2 1-PHENYLETHANOL HETNAM SS2 (1R)-1-PHENYLETHANOL FORMUL SS2 C8 H10 O1 RESIDUE SS3 49 CONECT N1 2 C8 N5 CONECT N3 2 C18 C19 CONECT C4 3 C5 C3 N5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C8 3 N1 C9 C3 CONECT C13 3 C17 C14 H13 CONECT C15 3 C14 C26 H15 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C17 3 C13 C16 C25 CONECT C20 3 C21 C1 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C18 O1 CONECT C24 4 O1 C23 H241 H242 CONECT C1 3 C6 C20 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C8 C2 CONECT N5 3 N1 C4 HA CONECT C14 3 C13 C15 H14 CONECT C16 3 C17 C26 H16 CONECT C18 3 N3 C22 H18 CONECT C19 3 N3 C20 H19 CONECT C26 3 C15 C16 H26 CONECT O1 2 C22 C24 CONECT C23 4 C24 C25 N4 H23 CONECT C25 4 C17 C23 H251 H252 CONECT N4 3 C23 H4N1 H4N2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HA 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H6 1 C6 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H26 1 C26 CONECT H15 1 C15 END HET SS3 49 HETNAM SS3 (2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}- HETNAM 2 SS3 3-PHENYLPROPAN-2-AMINE FORMUL SS3 C22 H22 N4 O1 RESIDUE SS4 49 CONECT N1 2 C8 N5 CONECT N3 2 C18 C19 CONECT C4 3 C5 C3 N5 CONECT C5 3 C4 C6 HA CONECT C6 3 C5 C1 H6 CONECT C8 3 N1 C9 C3 CONECT C13 3 C17 C14 H13 CONECT C15 3 C14 C26 BR1 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C17 3 C13 C16 C25 CONECT C20 3 C21 C1 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C18 O1 CONECT C24 4 O1 C10 H241 H242 CONECT C1 3 C6 C20 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C8 C2 CONECT N5 3 N1 C4 H5 CONECT C14 3 C13 C15 H14 CONECT C16 3 C17 C26 H16 CONECT C18 3 N3 C22 H18 CONECT C19 3 N3 C20 H19 CONECT C26 3 C15 C16 H26 CONECT O1 2 C22 C24 CONECT C10 4 C24 C25 N4 H10 CONECT C25 4 C17 C10 H251 H252 CONECT N4 3 C10 H4N1 H4N2 CONECT BR1 1 C15 CONECT H5 1 N5 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HA 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H26 1 C26 CONECT H16 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H4N1 1 N4 CONECT H4N2 1 N4 END HET SS4 49 HETNAM SS4 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE FORMUL SS4 C22 H21 Br1 N4 O1 RESIDUE SS5 69 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C9 H7C1 H7C2 CONECT O8 2 C5 C29 CONECT C9 4 C7 C10 N12 H9 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C13 CONECT N12 3 C9 H121 H122 CONECT C13 3 O11 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C13 C17 H18 CONECT C19 3 C20 C24 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N25 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C17 C19 C23 CONECT N25 3 C21 N26 H25 CONECT N26 2 N25 C27 CONECT C27 3 C22 N26 C28 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 O8 C30 H291 H292 CONECT C30 4 C29 C31 C35 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C30 C34 H351 H352 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H25 1 N25 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET SS5 69 HETNAM SS5 (2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H HETNAM 2 SS5 -INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE FORMUL SS5 C29 H34 N4 O2 RESIDUE SSA 48 CONECT N10 3 CA HN11 HN12 CONECT CA 4 N10 CB C9 HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C9 3 CA O9 N8 CONECT O9 1 C9 CONECT N8 3 C9 S1 HN8 CONECT S1 4 N8 O1S O2S O5' CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O5' 2 S1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN11 1 N10 CONECT HN12 1 N10 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HN8 1 N8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SSA 48 HETNAM SSA 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE FORMUL SSA C13 H19 N7 O8 S1 RESIDUE SSB 26 CONECT S1 3 C2 C5 O6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 S1 C4 H51 H52 CONECT O6 1 S1 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET SSB 26 HETNAM SSB 3-BUTYLTHIOLANE 1-OXIDE FORMUL SSB C8 H16 O1 S1 RESIDUE SSC 23 CONECT NS 3 C1S C4S HNS CONECT C1S 4 NS CS CSS H1S CONECT CS 3 C1S O1S O2S CONECT O1S 1 CS CONECT O2S 2 CS H2S CONECT CSS 4 C1S C3S HSS1 HSS2 CONECT C3S 4 CSS C4S H3S1 H3S2 CONECT C4S 4 NS C3S C5S H4S CONECT C5S 4 C4S C6S H5S1 H5S2 CONECT C6S 3 C5S O3S O4S CONECT O3S 2 C6S H3S CONECT O4S 1 C6S CONECT HNS 1 NS CONECT H1S 1 C1S CONECT H2S 1 O2S CONECT HSS1 1 CSS CONECT HSS2 1 CSS CONECT H3S1 1 C3S CONECT H3S2 1 C3S CONECT H4S 1 C4S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H3S 1 O3S END HET SSC 23 HETNAM SSC (2S,5S)-5-CARBOXYMETHYLPROLINE FORMUL SSC C7 H11 N1 O4 RESIDUE SSD 38 CONECT C1 4 C2 C5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 S4 H31 H32 CONECT C5 4 C1 S4 C6 H5 CONECT S4 3 C3 C5 C7 CONECT O2 2 C2 HO2 CONECT O1 2 C1 HO1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 S4 C8 H71 H72 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O8 2 C8 HO8 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 CONECT HO8 1 O8 END HET SSD 38 HETSYN SSD DIASTEREOMER OF SALACINOL HETNAM SSD 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL HETNAM 2 SSD ]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL SSD C9 H18 O9 S2 2- RESIDUE SSE 38 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 SE4 H31 H32 CONECT SE4 3 C3 C5 C7 CONECT C5 4 C1 SE4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 SE4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 END HET SSE 38 HETSYN SSE SELENO-SALACINOL, BLINTOL HETNAM SSE 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL HETNAM 2 SSE ]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL SSE C9 H18 O9 S1 Se1 2- RESIDUE SSG 24 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 H1S CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H2O CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H3O CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H62 H61 CONECT O6 2 C6 H6 CONECT S4 2 C4 H4S CONECT H1 1 C1 CONECT H1S 1 S1 CONECT H2 1 C2 CONECT H2O 1 O2 CONECT H3 1 C3 CONECT H3O 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H6 1 O6 CONECT H4S 1 S4 END HET SSG 24 HETNAM SSG 1,4-DEOXY-1,4-DITHIO-BETA-D-GLUCOPYRANOSE FORMUL SSG C6 H12 O4 S2 RESIDUE SSH 24 CONECT O2 2 C1 H2 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 OT H2C1 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HB CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT OT 2 C2 HT CONECT H2 1 O2 CONECT H2C1 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HT 1 OT END HET SSH 24 HETSYN SSH D-2-KETO-3-DEOXYGLUCONATE HETNAM SSH 3-DEOXY-D-ARABINO-HEXONIC ACID FORMUL SSH C6 H12 O6 RESIDUE SSL 69 CONECT OR 2 ND HOR CONECT ND 3 OR CE CC CONECT CE 4 ND CE1 CE2 CF CONECT CE1 4 CE H1CE H2CE H3CE CONECT CE2 4 CE H4CE H5CE H6CE CONECT CF 4 CE CB HACF HBCF CONECT CB 4 CF OR2 OR1 CR1 CONECT OR2 2 CB CG CONECT CG 4 OR2 C2 HACG HBCG CONECT C2 4 CG N1 CA C1 CONECT N1 3 C2 CB1 HN1 CONECT CB1 3 N1 CB6 CB2 CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB5 NA1 CB3 CONECT NA1 2 CB4 NA2 CONECT NA2 2 NA1 NA3 CONECT NA3 1 NA2 CONECT CB3 3 CB4 CB2 HB3 CONECT CB2 3 CB1 CB3 NN1 CONECT NN1 3 CB2 ON1 ON2 CONECT ON1 1 NN1 CONECT ON2 1 NN1 CONECT CA 4 C2 OR1 H1CA H2CA CONECT OR1 2 CB CA CONECT C1 4 C2 O2 H11 H12 CONECT O2 2 C1 PA CONECT PA 4 O2 O1A O2A O3A CONECT O1A 2 PA HO1 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO2 CONECT O2B 2 PB HO3 CONECT O3B 1 PB CONECT CR1 4 CB CC HACR HBCR CONECT CC 4 ND CR1 CC1 CC2 CONECT CC1 4 CC H1CC H2CC H3CC CONECT CC2 4 CC H4CC H5CC H6CC CONECT HOR 1 OR CONECT H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 CONECT HACF 1 CF CONECT HBCF 1 CF CONECT HACG 1 CG CONECT HBCG 1 CG CONECT HN1 1 N1 CONECT HB6 1 CB6 CONECT HB5 1 CB5 CONECT HB3 1 CB3 CONECT H1CA 1 CA CONECT H2CA 1 CA CONECT H11 1 C1 CONECT H12 1 C1 CONECT HACR 1 CR1 CONECT HBCR 1 CR1 CONECT H1CC 1 CC1 CONECT H2CC 1 CC1 CONECT H3CC 1 CC1 CONECT H4CC 1 CC2 CONECT H5CC 1 CC2 CONECT H6CC 1 CC2 CONECT HO1 1 O1A CONECT HO2 1 O1B CONECT HO3 1 O2B END HET SSL 69 HETNAM SSL (3-{[2-(DIHYDROXYAMINO)-4-(2LAMBDA~5~-TRIAZA-1,2-DIENYL HETNAM 2 SSL )PHENYL]AMINO}-9-HYDROXY-8,8,10,10-TETRAMETHYL-1,5-DIOX HETNAM 3 SSL A-9-AZASPIRO[5.5]UNDEC-3-YL)METHYL TRIHYDROGEN DIPHOSPH HETNAM 4 SSL ATE FORMUL SSL C19 H30 N6 O12 P2 RESIDUE SSO 38 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 S4 H31 H32 CONECT S4 3 C3 C5 C7 CONECT C5 4 C1 S4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 S4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 END HET SSO 38 HETSYN SSO SALACINOL HETNAM SSO 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL HETNAM 2 SSO ]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL SSO C9 H18 O9 S2 2- RESIDUE SSP 22 CONECT S1 2 S2 CG1 CONECT S2 2 S1 CG2 CONECT CA1 4 CB1 HA11 HA12 HA13 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 S1 CB1 HG11 HG12 CONECT CA2 4 CB2 HA21 HA22 HA23 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 S2 CB2 HG21 HG22 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 END HET SSP 22 HETNAM SSP DITHIOBIS-(PROPANE) FORMUL SSP C6 H14 S2 RESIDUE SSS 49 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HO2 CONECT O2A 2 PA HO1 CONECT O3A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT O6 1 C6 CONECT N3 3 C4 H3N1 H3N2 CONECT C6 3 O6 N6 C5 CONECT N6 3 C6 C61 H6 CONECT C61 4 N6 C62 C63 H61 CONECT C62 3 C61 O65 O66 CONECT C63 4 C61 C64 H631 H632 CONECT C64 3 C63 O67 O68 CONECT O65 1 C62 CONECT O66 2 C62 H66 CONECT O67 1 C64 CONECT O68 2 C64 H68 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H6 1 N6 CONECT H61 1 C61 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H66 1 O66 CONECT H68 1 O68 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT HO1 1 O2A CONECT HO2 1 O1A END HET SSS 49 HETSYN SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1 HETSYN 2 SSS H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID HETNAM SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1 HETNAM 2 SSS H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID FORMUL SSS C13 H19 N4 O12 P1 RESIDUE SSU 34 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C1' C3' H2' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' S1P OP2 OP3 CONECT S1P 1 P CONECT OP2 2 P H2P CONECT OP3 2 P H3P CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H2P 1 OP2 CONECT H3P 1 OP3 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 N3 END HET SSU 34 HETSYN SSU SP-SULFUR-SUBSTITUTED URIDINE HETNAM SSU URIDINE-5'-PHOSPHOROTHIOATE FORMUL SSU C9 H13 N2 O8 P1 S1 RESIDUE ST1 25 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 ON1 ON2 CONECT ON1 1 N5 CONECT ON2 1 N5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H6 1 C6 END HET ST1 25 HETNAM ST1 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID FORMUL ST1 C9 H8 N2 O6 RESIDUE ST2 25 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 HN31 HN32 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HO5 1 O5 CONECT H6 1 C6 END HET ST2 25 HETNAM ST2 4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID FORMUL ST2 C9 H10 N2 O4 RESIDUE ST3 24 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 HN31 HN32 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ST3 24 HETNAM ST3 4-(ACETYLAMINO)-3-AMINO BENZOIC ACID FORMUL ST3 C9 H10 N2 O3 RESIDUE ST4 31 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 C3' HN3 CONECT C3' 4 N3 N1 N2 H3' CONECT N1 3 C3' HN11 HN12 CONECT N2 3 C3' HN21 HN22 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H3' 1 C3' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ST4 31 HETNAM ST4 4-(ACETYLAMINO)-3-GUANIDINOBENZOIC ACID FORMUL ST4 C10 H14 N4 O3 RESIDUE ST5 30 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 C3' HN3 CONECT C3' 3 N3 O3 CM3 CONECT O3 1 C3' CONECT CM3 4 C3' O3' HM31 HM32 CONECT O3' 2 CM3 HO3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN3 1 N3 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HO3 1 O3' CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ST5 30 HETNAM ST5 4-(ACETYLAMINO)-3-[(HYDROXYACETYL)AMINO]BENZOIC ACID FORMUL ST5 C11 H12 N2 O5 RESIDUE ST6 32 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 C3' HN3 CONECT C3' 3 N3 O3 CM3 CONECT O3 1 C3' CONECT CM3 4 C3' N3' HM31 HM32 CONECT N3' 4 CM3 HN31 HN32 HN33 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN3 1 N3 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HN31 1 N3' CONECT HN32 1 N3' CONECT HN33 1 N3' CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ST6 32 HETNAM ST6 4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID FORMUL ST6 C11 H14 N3 O4 1+ RESIDUE ST8 49 CONECT C2 3 N3 N1 N2 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N25 3 C23 H251 H252 CONECT N3 2 C2 C4 CONECT C4 3 N3 O6 C5 CONECT O6 2 C10 C4 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 O8 CONECT N9 3 C6 H9N1 H9N2 CONECT C6 3 C5 N9 N1 CONECT N1 2 C2 C6 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT C23 3 C20 N25 O24 CONECT O8 1 N7 CONECT O24 1 C23 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H9N1 1 N9 CONECT H9N2 1 N9 CONECT H2 1 N2 CONECT H18 1 C18 END HET ST8 49 HETNAM ST8 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2- HETNAM 2 ST8 YL]AMINO}BENZAMIDE FORMUL ST8 C18 H22 N6 O3 RESIDUE STA 29 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA OH CM HC CONECT OH 2 CH HH CONECT CM 4 CH C HM1 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HC 1 CH CONECT HH 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET STA 29 HETNAM STA STATINE FORMUL STA C8 H17 N1 O3 RESIDUE STB 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 N CONECT O7 1 C7 CONECT N 3 C7 C1' HN CONECT C1' 4 N C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' N5' H4'1 H4'2 CONECT N5' 3 C4' C6' HN5 CONECT C6' 4 N5' S7' H6'1 H6'2 CONECT S7' 2 C6' HS7 CONECT S 4 C4 O1S O2S N3S CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 S HN31 HN32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HN5 1 N5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HS7 1 S7' CONECT HN31 1 N3S CONECT HN32 1 N3S END HET STB 39 HETNAM STB 4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE FORMUL STB C12 H19 N3 O3 S2 RESIDUE STC 27 CONECT N1 3 C2 S13 HN11 CONECT C2 3 N1 C3 C4 CONECT C3 3 C2 C5 H31 CONECT C4 3 C2 C6 H41 CONECT C5 3 C3 C7 H51 CONECT C6 3 C4 C7 H61 CONECT C7 3 C5 C6 CL8 CONECT CL8 1 C7 CONECT S13 4 N1 C15 O16 O17 CONECT C15 3 S13 C18 C19 CONECT O16 1 S13 CONECT O17 1 S13 CONECT C18 3 C15 S20 C21 CONECT C19 3 C15 C22 H191 CONECT S20 2 C18 C22 CONECT C21 3 C18 O23 O24 CONECT C22 3 C19 S20 H221 CONECT O23 2 C21 H231 CONECT O24 1 C21 CONECT HN11 1 N1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H231 1 O23 END HET STC 27 HETNAM STC 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACI HETNAM 2 STC D FORMUL STC C11 H8 Cl1 N1 O4 S2 RESIDUE STD 87 CONECT C1 3 C2 C3 C5 CONECT C2 3 C1 N1 O2 CONECT N1 3 C2 C4 C20 CONECT C3 3 C1 O1 C20 CONECT C4 4 N1 O4 C12 H4 CONECT O1 1 C3 CONECT O2 1 C2 CONECT C5 3 C1 C6 O3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C13 C14 H10 CONECT C11 4 C8 H111 H112 H113 CONECT O3 2 C5 HO3 CONECT O4 2 C4 C25 CONECT C12 4 C4 C15 H121 H122 CONECT C13 4 C10 C16 O5 H13 CONECT C14 4 C10 H141 H142 H143 CONECT C15 4 C12 C26 H151 H152 CONECT C16 4 C13 C17 C18 H16 CONECT O5 2 C13 C19 CONECT C17 4 C16 O8 C30 H17 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 O5 O8 C28 C29 CONECT C20 4 N1 C3 C21 H20 CONECT C21 4 C20 C22 C23 H21 CONECT C22 3 C21 N2 O6 CONECT C23 4 C21 H231 H232 H233 CONECT N2 3 C22 C24 HN2 CONECT O6 1 C22 CONECT C24 4 N2 H241 H242 H243 CONECT C25 4 O4 C26 C27 H25 CONECT C26 4 C15 C25 O7 H26 CONECT O7 2 C26 HO7 CONECT C27 4 C25 H271 H272 H273 CONECT O8 2 C17 C19 CONECT C28 4 C19 C31 C32 O9 CONECT C29 4 C19 H291 H292 H293 CONECT C30 3 C17 C32 H30 CONECT C31 4 C28 O9 H311 H312 CONECT C32 3 C28 C30 H32 CONECT O9 2 C28 C31 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO3 1 O3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN2 1 N2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO7 1 O7 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 END HET STD 87 HETSYN STD 2-PYRROLIDINEACETAMIDE, 4-[6-(1,4-DIMETHYLSPIRO[2,9-DIO HETSYN 2 STD XABICYCLO[3.3.1]NON-6-ENE-8,2'-OXIRAN-3-YL)-1-HYDROXY-4 HETSYN 3 STD -METHYL-2,4-HEPTADIENYLIDENE]-N,ALPHA-DIMETHYL-3,5-DIOX HETSYN 4 STD O-1-(TETRAHYDRO-5-HYDROXY-6-METHYL-2H-PYRAN-2-YL)-; POR HETSYN 5 STD TAMYCIN HETNAM STD STREPTOLYDIGIN FORMUL STD C32 H44 N2 O9 RESIDUE STE 56 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET STE 56 HETNAM STE STEARIC ACID FORMUL STE C18 H36 O2 RESIDUE STF 26 CONECT C8 4 S12 C9 C7 H7 CONECT S12 2 C8 C11 CONECT C11 3 S12 N10 S18 CONECT N10 2 C11 C9 CONECT C9 3 C8 N10 O17 CONECT O17 1 C9 CONECT S18 2 C11 H19 CONECT C7 4 C8 C1 H6 H5 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H4 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 C13 CONECT C3 3 C4 C2 H2 CONECT C2 3 C1 C3 H1 CONECT C13 4 C4 F16 F15 F14 CONECT F16 1 C13 CONECT F15 1 C13 CONECT F14 1 C13 CONECT H7 1 C8 CONECT H19 1 S18 CONECT H6 1 C7 CONECT H5 1 C7 CONECT H4 1 C6 CONECT H3 1 C5 CONECT H2 1 C3 CONECT H1 1 C2 END HET STF 26 HETNAM STF (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZ HETNAM 2 STF OL-4-ONE FORMUL STF C11 H8 F3 N1 O1 S2 RESIDUE STG 65 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O33 H16 CONECT C17 4 C13 C16 O19 H17 CONECT C18 4 C13 H181 H182 H183 CONECT O19 2 C17 HO1 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 O27 H21 CONECT C22 4 C21 C23 O28 H22 CONECT C23 4 C22 C24 O29 H23 CONECT C24 4 C23 C25 O30 H24 CONECT C25 4 C24 C26 O27 H25 CONECT C26 3 C25 O31 O32 CONECT O27 2 C21 C25 CONECT O28 2 C22 HO8 CONECT O29 2 C23 HO9 CONECT O30 2 C24 HO3 CONECT O31 1 C26 CONECT O32 2 C26 HO2 CONECT O33 2 C16 HO0 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO1 1 O19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO8 1 O28 CONECT HO9 1 O29 CONECT HO3 1 O30 CONECT HO2 1 O32 CONECT HO0 1 O33 END HET STG 65 HETNAM STG ESTRIOL 3-(B-D-GLUCURONIDE) FORMUL STG C24 H32 O9 RESIDUE STH 21 CONECT C8 4 O8 C1 S7 H8 CONECT O8 2 C8 HO8 CONECT C1 3 C8 C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O2 N7 S7 H7 CONECT O2 2 C2 C7 CONECT N7 3 C7 HN71 HN72 CONECT S7 2 C8 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET STH 21 HETNAM STH 2-AMINO-4H-1,3-BENZOXATHIIN-4-OL FORMUL STH C8 H9 N1 O2 S1 RESIDUE STI 68 CONECT C1 3 C6 C2 H11 CONECT C6 3 C1 C5 H61 CONECT C5 3 C6 C4 C7 CONECT C4 3 C5 N3 H41 CONECT N3 2 C4 C2 CONECT C2 3 C1 N3 H21 CONECT C7 3 C5 C12 N8 CONECT C12 3 C7 C11 H121 CONECT C11 3 C12 N10 H111 CONECT N10 2 C11 C9 CONECT C9 3 N10 N8 N13 CONECT N8 2 C7 C9 CONECT N13 3 C9 C14 H131 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 C18 C20 CONECT C18 3 C19 C17 H181 CONECT C17 3 C18 C16 H171 CONECT C16 3 C17 C15 N21 CONECT C15 3 C14 C16 H151 CONECT N21 3 C16 C22 H211 CONECT C22 3 N21 C23 O29 CONECT C23 3 C22 C25 C29 CONECT C25 3 C23 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 C46 CONECT C28 3 C27 C29 H281 CONECT C29 3 C23 C28 H291 CONECT C46 4 C27 N48 H461 H462 CONECT N48 3 C46 C53 C49 CONECT C53 4 N48 C52 H531 H532 CONECT C52 4 C53 N51 H521 H522 CONECT N51 3 C52 C54 C50 CONECT C54 4 N51 H541 H542 H543 CONECT C50 4 N51 C49 H501 H502 CONECT C49 4 N48 C50 H491 H492 CONECT O29 1 C22 CONECT C20 4 C19 H201 H202 H203 CONECT H11 1 C1 CONECT H61 1 C6 CONECT H41 1 C4 CONECT H21 1 C2 CONECT H121 1 C12 CONECT H111 1 C11 CONECT H131 1 N13 CONECT H181 1 C18 CONECT H171 1 C17 CONECT H151 1 C15 CONECT H211 1 N21 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET STI 68 HETSYN STI STI-571;IMATINIB HETNAM STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRI HETNAM 2 STI DIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE FORMUL STI C29 H31 N7 O1 RESIDUE STL 29 CONECT C1 3 C2 C6 O3 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O1 2 C12 HO1 CONECT O2 2 C3 HO2 CONECT O3 2 C1 HO3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET STL 29 HETNAM STL RESVERATROL FORMUL STL C14 H12 O3 RESIDUE STN 28 CONECT CD1 4 CG HD11 HD12 HD13 CONECT CG 4 CD1 CB CD2 HG CONECT CN 4 CA N HCN1 HCN2 CONECT CA 4 CN CB C HA CONECT CB 4 CG CA HCB1 HCB2 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT CM 3 N OM HM CONECT ON 2 N HN CONECT N 3 CN CM ON CONECT OM 1 CM CONECT O 1 C CONECT OXT 2 C HXT CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HG 1 CG CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HM 1 CM CONECT HN 1 ON CONECT HXT 1 OXT END HET STN 28 HETNAM STN 2-{[FORMYL(HYDROXY)AMINO]METHYL}-4-METHYLPENTANOIC ACID FORMUL STN C8 H15 N1 O4 RESIDUE STO 61 CONECT C1 3 C2 C23 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C23 CONECT N6 3 C5 C7 C24 CONECT C7 3 N6 C8 C22 CONECT C8 3 C7 N9 C16 CONECT N9 3 C8 C10 C28 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 3 C8 C15 C17 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 O30 CONECT N19 3 C18 C20 HN9 CONECT C20 4 N19 C21 H201 H202 CONECT C21 3 C17 C20 C22 CONECT C22 3 C7 C21 C23 CONECT C23 3 C1 C5 C22 CONECT C24 4 N6 C25 O29 C35 CONECT C25 4 C24 C26 O33 H25 CONECT C26 4 C25 C27 N31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 N9 C27 O29 H28 CONECT O29 2 C24 C28 CONECT O30 1 C18 CONECT N31 3 C26 C32 HN3 CONECT C32 4 N31 H321 H322 H323 CONECT O33 2 C25 C34 CONECT C34 4 O33 H341 H342 H343 CONECT C35 4 C24 H351 H352 H353 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN9 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT HN3 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET STO 61 HETNAM STO STAUROSPORINE FORMUL STO C28 H26 N4 O3 RESIDUE STP 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 S1A O2A O3A O5' CONECT S1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET STP 46 HETNAM STP 2'-DEOXYADENOSINE 5'-O-(1-THIOTRIPHOSPHATE) FORMUL STP C10 H16 N5 O11 P3 S1 RESIDUE STR 53 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 O20 C21 CONECT O20 1 C20 CONECT C21 4 C20 H211 H212 H213 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET STR 53 HETNAM STR PROGESTERONE FORMUL STR C21 H30 O2 RESIDUE STS 35 CONECT S10 2 C2 H10 CONECT C2 4 S10 C1 H21 H22 CONECT C1 4 C2 C11 C3 H1 CONECT C11 3 C1 N13 N12 CONECT N13 2 C11 C15 CONECT C15 3 N13 C14 C17 CONECT C14 3 C15 N12 C16 CONECT N12 3 C11 C14 H12 CONECT C16 3 C14 C19 H16 CONECT C19 3 C16 N18 H19 CONECT N18 3 C19 C17 H18 CONECT C17 3 C15 N18 H17 CONECT C3 4 C1 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H10 1 S10 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT H12 1 N12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H18 1 N18 CONECT H17 1 C17 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET STS 35 HETNAM STS 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRI HETNAM 2 STS DIN-5-IUM FORMUL STS C15 H16 N3 S1 1+ RESIDUE STU 61 CONECT O4 2 C25 C21 CONECT C25 4 O4 C24 N3 H25 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 N4 H23 CONECT C22 4 C23 C21 O6 H22 CONECT C21 4 O4 C22 C26 N2 CONECT C26 4 C21 H261 H262 H263 CONECT N2 3 C21 C18 C17 CONECT C18 3 N2 C19 C11 CONECT C19 3 C18 C6 N3 CONECT C6 3 C19 C7 C5 CONECT C7 3 C6 C10 C8 CONECT C10 3 C7 C11 C9 CONECT C11 3 C18 C10 C12 CONECT C12 3 C11 C17 C13 CONECT C17 3 N2 C12 C16 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C9 4 C10 N1 H91 H92 CONECT N1 3 C9 C8 HN1 CONECT C8 3 C7 N1 O5 CONECT O5 1 C8 CONECT C5 3 C6 C20 C4 CONECT C20 3 C5 C1 N3 CONECT C1 3 C20 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT N3 3 C25 C19 C20 CONECT O6 2 C22 C27 CONECT C27 4 O6 H271 H272 H273 CONECT N4 3 C23 C28 HN4 CONECT C28 4 N4 H281 H282 H283 CONECT H25 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN4 1 N4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET STU 61 HETNAM STU STAUROSPORINE FORMUL STU C28 H26 N4 O3 RESIDUE STX 29 CONECT N 3 CA CD HN CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O C5 CONECT O 1 C CONECT CD 4 N HD1 HD2 HD3 CONECT C5 3 C N4 O1 CONECT N4 2 C5 N3 CONECT N3 2 N4 C2 CONECT C2 3 N3 O1 C6 CONECT O1 2 C5 C2 CONECT C6 4 C2 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET STX 29 HETSYN STX 2-SARCOSINYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE HETNAM STX 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ET HETNAM 2 STX HANONE FORMUL STX C9 H15 N3 O2 RESIDUE STY 28 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ S CONECT C 3 CA O OXT CONECT O 1 C CONECT S 4 OH O2 O3 O4 CONECT O2 1 S CONECT O3 1 S CONECT O4 2 S HO4 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HO4 1 O4 CONECT HXT 1 OXT END HET STY 28 HETNAM STY TYROSINE-O-SULPHONIC ACID FORMUL STY C9 H11 N1 O6 S1 RESIDUE SU1 38 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C9 C10 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 C3 C2' H101 CONECT N1' 3 C2' C5' HN1' CONECT C2' 3 C10 N1' C3' CONECT C3' 3 C2' C4' C12 CONECT C4' 3 C3' C5' C11 CONECT C5' 3 N1' C4' H5'1 CONECT C11 4 C4' H111 H112 H113 CONECT C12 4 C3' C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 O3 O4 CONECT O3 1 C14 CONECT O4 2 C14 HO4 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT HN1' 1 N1' CONECT H5'1 1 C5' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO4 1 O4 END HET SU1 38 HETSYN SU1 SU5402 HETNAM SU1 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2 HETNAM 2 SU1 -INDOLINONE FORMUL SU1 C17 H16 N2 O3 RESIDUE SU2 46 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C9 C10 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 4 C3 C1' H101 H102 CONECT C1' 3 C10 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N1' 3 C11 C2B C6B CONECT C11 3 N1' O3 H11 CONECT O3 1 C11 CONECT C2B 4 N1' C3B H2'1 H2'2 CONECT C3B 4 C2B N4' H3'1 H3'2 CONECT N4' 3 C4' C3B C5B CONECT C5B 4 N4' C6B H5'1 H5'2 CONECT C6B 4 N1' C5B H6'1 H6'2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H11 1 C11 CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H6'1 1 C6B CONECT H6'2 1 C6B END HET SU2 46 HETSYN SU2 SU4984 HETNAM SU2 3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYLIDENYL]-2-INDOLINON HETNAM 2 SU2 E FORMUL SU2 C20 H21 N3 O2 RESIDUE SU9 29 CONECT N5' 3 C4' C1' H5' CONECT C4' 3 N5' N3' H4' CONECT N3' 2 C4' C2' CONECT C2' 3 N3' C1' H2' CONECT C1' 3 N5' C2' C6' CONECT C6' 3 C1' C9 H6' CONECT C9 3 C6' C8 C4 CONECT C8 3 C9 O10 N7 CONECT O10 1 C8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 O11 C3 CONECT O11 2 C2 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C3 3 C2 C4 H3 CONECT C4 3 C9 C5 C3 CONECT H5' 1 N5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H3 1 C3 END HET SU9 29 HETSYN SU9 SU9516 HETNAM SU9 (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2 HETNAM 2 SU9 (3H)-ONE FORMUL SU9 C13 H11 N3 O2 RESIDUE SUA 35 CONECT S1 4 O1 O2 N1 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 N2 CONECT N2 3 C6 C7 HN21 CONECT C7 3 N2 S2 O3 CONECT S2 1 C7 CONECT O3 2 C7 C8 CONECT C8 4 O3 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 S3 H121 CONECT S3 2 C12 C13 CONECT C13 3 C10 S3 H131 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT HN21 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 END HET SUA 35 HETSYN SUA 16923 HETNAM SUA (4-SULFAMOYL-PHENYL)-THIOCARBAMIC ACID O-(2-THIOPHEN-3- HETNAM 2 SUA YL-ETHYL) ESTER FORMUL SUA C13 H14 N2 O3 S3 RESIDUE SUB 60 CONECT C1 3 N1 O3 C16 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C4 C11 H2 CONECT C3 4 O1 C12 H31 H32 CONECT C4 4 C2 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT O1 2 C3 C11 CONECT O2 1 C11 CONECT C11 3 C2 O1 O2 CONECT C12 4 C3 H121 H122 H123 CONECT C13 4 C14 N2 H131 H132 CONECT O3 1 C1 CONECT C14 4 C13 S1 H141 H142 CONECT S1 2 C14 C15 CONECT C15 4 S1 C16 H151 H152 CONECT C16 4 C1 C15 N2 H16 CONECT N2 3 C13 C16 S2 CONECT S2 4 N2 C17 O4 O5 CONECT C17 3 S2 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O4 1 S2 CONECT O5 1 S2 CONECT C23 4 C20 H231 H232 H233 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET SUB 60 HETSYN SUB (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC AC HETSYN 2 SUB ID-L-PHENYLALANINE ETHYL ESTER HETNAM SUB 3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CA HETNAM 2 SUB RBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER FORMUL SUB C23 H28 N2 O5 S2 RESIDUE SUC 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C2' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT C2' 4 O1 C1' C3' O2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O2' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' C5' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET SUC 45 HETNAM SUC SUCROSE FORMUL SUC C12 H22 O11 RESIDUE SUD 63 CONECT C1 4 O2B C27 H11 H12 CONECT N1 3 C3 C6 C1' CONECT C3 3 N1 N3 O8 CONECT N3 2 C3 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O8 1 C3 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H2 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 C1 PB CONECT O3B 2 PB H3B CONECT C27 4 C1 C28 O33 H27 CONECT C28 4 C27 C29 O31 C32 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 H30 CONECT O31 2 C28 P34 CONECT C32 4 C28 H321 H322 H323 CONECT O33 2 C27 H33 CONECT P34 4 O31 O35 O36 O37 CONECT O35 1 P34 CONECT O36 2 P34 H36 CONECT O37 2 P34 H37 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H2 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A 1 O2A CONECT H3B 1 O3B CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 O30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 O33 CONECT H36 1 O36 CONECT H37 1 O37 END HET SUD 63 HETNAM SUD 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE FORMUL SUD C14 H26 N3 O17 P3 RESIDUE SUF 28 CONECT P1 4 O4 O5 C1 O6 CONECT P2 4 O1 O3 C1 O7 CONECT S 4 C2 C3 C4 HS CONECT O1 2 P2 HO1 CONECT O2 2 C1 HO2 CONECT O3 2 P2 HO3 CONECT O4 2 P1 HO4 CONECT O5 2 P1 HO5 CONECT C1 4 P1 P2 O2 C2 CONECT O6 1 P1 CONECT C2 4 S C1 H21 H22 CONECT O7 1 P2 CONECT C3 4 S H31 H32 H33 CONECT C4 4 S H41 H42 H43 CONECT HS 1 S CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET SUF 28 HETNAM SUF [2-(DIMETHYL-LAMBDA~4~-SULFANYL)-1-HYDROXYETHANE-1,1-DI HETNAM 2 SUF YL]BIS(PHOSPHONIC ACID) FORMUL SUF C4 H14 O7 P2 S1 RESIDUE SUG 37 CONECT O2 2 C HO2 CONECT N 3 CA CV HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2A CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 O2 CA O CONECT O 1 C CONECT CW 4 CX CV HW1 HW2 CONECT CX 4 CW CY HX1 HX2 CONECT CY 3 CX OD1 OD2 CONECT OD1 1 CY CONECT OD2 2 CY HD2 CONECT CV 3 N CW OXT CONECT OXT 1 CV CONECT HO2 1 O2 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2A 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HW1 1 CW CONECT HW2 1 CW CONECT HX1 1 CX CONECT HX2 1 CX CONECT HD2 1 OD2 END HET SUG 37 HETSYN SUG N~2~-SUCCINYLARGININE HETNAM SUG N~2~-(3-CARBOXYPROPANOYL)-L-ARGININE FORMUL SUG C10 H18 N4 O5 RESIDUE SUI 20 CONECT N 3 C1A HN H CONECT C1A 4 N CB C1 H1A CONECT CB 4 C1A CG HB1 HB2 CONECT CG 3 CB OD N2 CONECT OD 1 CG CONECT C1 3 C1A O1 N2 CONECT O1 1 C1 CONECT N2 3 CG C1 C2A CONECT C2A 4 N2 C H2A H2B CONECT C 3 C2A O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT H 1 N CONECT H1A 1 C1A CONECT HB1 1 CB CONECT HB2 1 CB CONECT H2A 1 C2A CONECT H2B 1 C2A CONECT HXT 1 OXT END HET SUI 20 HETNAM SUI (3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)ACETIC ACID FORMUL SUI C6 H8 N2 O4 RESIDUE SUJ 32 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG OD N2 H0 CONECT OD 2 CD HD CONECT N2 3 C1 CD C2 CONECT C2 4 N2 C3 C H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT O3 2 C3 HB CONECT C 3 C2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT H0 1 CD CONECT HD 1 OD CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT HB 1 O3 CONECT HXT 1 OXT END HET SUJ 32 HETNAM SUJ (2R,3R)-2-[(3S,6R)-3-AMINO-6-HYDROXY-2-OXOPIPERIDINYL]- HETNAM 2 SUJ 3-HYDROXYBUTANOIC ACID FORMUL SUJ C9 H16 N2 O5 RESIDUE SUL 5 CONECT S 4 O1 O2 O3 O4 CONECT O1 1 S CONECT O2 1 S CONECT O3 1 S CONECT O4 1 S END HET SUL 5 HETNAM SUL SULFATE ANION FORMUL SUL O4 S1 2- RESIDUE SUM 69 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C12 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C11 4 C12 O11 H111 H112 CONECT C12 4 O1 C11 C13 O15 CONECT C13 4 C12 C14 O13 H13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 O15 CM H15 CONECT O11 2 C11 HO11 CONECT O13 2 C13 HO13 CONECT O14 2 C14 HO14 CONECT O15 2 C12 C15 CONECT C21 4 C22 O21 CM H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT O21 2 C21 HO21 CONECT CM 4 C15 C21 HCM1 HCM2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO11 1 O11 CONECT HO13 1 O13 CONECT HO14 1 O14 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HO21 1 O21 CONECT HCM1 1 CM CONECT HCM2 1 CM END HET SUM 69 HETNAM SUM 2-[3,4-DIHYDROXY-2-HYDROXYMETHYL-5-(2-HYDROXY-NONYL)-TE HETNAM 2 SUM TRAHYDRO-FURAN-2-YLOXY]-6-HYDROXYMETHYL-TETRA HYDRO-PYR HETNAM 3 SUM AN-3,4,5-TRIOL FORMUL SUM C20 H38 O11 RESIDUE SUN 32 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 1 P1 CONECT P1 4 OG O1 N1 O2 CONECT N1 3 P1 C2 C1 CONECT C2 4 N1 H2C1 H2C2 H2C3 CONECT C1 4 N1 H1C1 H1C2 H1C3 CONECT O2 2 P1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 END HET SUN 32 HETSYN SUN TABUN CONJUGATED SERINE HETNAM SUN O-[(R)-(DIMETHYLAMINO)(ETHOXY)PHOSPHORYL]-L-SERINE FORMUL SUN C7 H17 N2 O5 P1 RESIDUE SUO 32 CONECT N 3 CA CV HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1A HD2 CONECT NE 3 CD HNE1 HNE2 CONECT C 3 CA O O2 CONECT O 2 C HO CONECT OXT 1 CV CONECT O2 1 C CONECT CW 4 CX CV HW1 HW2 CONECT CX 4 CW CY HX1 HX2 CONECT CY 3 CX OD1 OD2 CONECT OD1 2 CY HD1 CONECT OD2 1 CY CONECT CV 3 N OXT CW CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2 1 CD CONECT HNE1 1 NE CONECT HNE2 1 NE CONECT HO 1 O CONECT HW1 1 CW CONECT HW2 1 CW CONECT HX1 1 CX CONECT HX2 1 CX CONECT HD1 1 OD1 END HET SUO 32 HETSYN SUO N~2~-SUCCINYLORNITHINE HETNAM SUO N~2~-(3-CARBOXYPROPANOYL)-L-ORNITHINE FORMUL SUO C9 H16 N2 O5 RESIDUE SUP 50 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H4 CONECT C3 4 C2 C4 O3 H6 CONECT C4 4 C3 C5 O4 H7 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C2' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT C2' 4 O1 C1' C3' O2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O2' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' H1' CONECT O2' 2 C2' C5' CONECT O3' 2 C3' H3 CONECT O4' 2 C4' H2 CONECT O6' 2 C6' P CONECT P 4 O6' O10 O11 O12 CONECT O10 1 P CONECT O11 2 P H11 CONECT O12 2 P H12 CONECT H1 1 C1 CONECT H4 1 C2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1' 1 O1' CONECT H3 1 O3' CONECT H2 1 O4' CONECT H11 1 O11 CONECT H12 1 O12 END HET SUP 50 HETNAM SUP SUCROSE-6-PHOSHPATE FORMUL SUP C12 H23 O14 P1 RESIDUE SUR 34 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C2' 4 C3' C1' O2' H2' CONECT C6 3 N1 C5 HC6 CONECT C2 3 N1 S2 N3 CONECT C5 3 C6 C4 HC5 CONECT S2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT O2' 2 C2' HO2 CONECT O3' 2 C3' HO3 CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HN3 1 N3 CONECT HO2 1 O2' CONECT HO3 1 O3' END HET SUR 34 HETNAM SUR 1-(BETA-D-RIBOFURANOSYL)-2-THIO-URACIL-5'-PHOSPHATE FORMUL SUR C9 H13 N2 O8 P1 S1 RESIDUE SUW 62 CONECT CX1 3 O1A O1B CX2 CONECT O1A 1 CX1 CONECT O1B 2 CX1 H1B CONECT CX2 4 CX1 OX2 CX3 OX6 CONECT OX2 2 CX2 CO2 CONECT CO2 4 OX2 HO21 HO22 HO23 CONECT CX3 4 CX2 CX4 HX31 HX32 CONECT CX4 4 CX3 OX4 CX5 HX4 CONECT OX4 2 CX4 HA CONECT CX5 4 CX4 NX5 CX6 HX5 CONECT NX5 3 CX5 C10 HB CONECT C10 3 NX5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT CX6 4 CX5 OX6 CX7 HX6 CONECT OX6 2 CX2 CX6 CONECT CX7 4 CX6 OX7 CX8 HX7 CONECT OX7 2 CX7 HC CONECT CX8 4 CX7 OX8 CX9 HX8 CONECT OX8 2 CX8 HD CONECT CX9 4 CX8 NX6 HX91 HX92 CONECT NX6 3 CX9 C12 HE CONECT C12 3 NX6 O12 C26 CONECT O12 1 C12 CONECT C25 3 C26 C2A H25 CONECT C26 3 C12 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C2B H28 CONECT C2B 3 C28 C21 C2A CONECT C21 3 C2B C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C2A H24 CONECT C2A 3 C25 C2B C24 CONECT H1B 1 O1B CONECT HO21 1 CO2 CONECT HO22 1 CO2 CONECT HO23 1 CO2 CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HX4 1 CX4 CONECT HA 1 OX4 CONECT HX5 1 CX5 CONECT HB 1 NX5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HX6 1 CX6 CONECT HX7 1 CX7 CONECT HC 1 OX7 CONECT HX8 1 CX8 CONECT HD 1 OX8 CONECT HX91 1 CX9 CONECT HX92 1 CX9 CONECT HE 1 NX6 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET SUW 62 HETNAM SUW ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9-DEOXY-NEU5AC FORMUL SUW C23 H28 N2 O9 RESIDUE SVA 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB V CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 1 V CONECT O2 1 V CONECT O3 1 V CONECT O4 2 V HO4 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO4 1 O4 CONECT HXT 1 OXT END HET SVA 19 HETNAM SVA SERINE VANADATE FORMUL SVA C3 H7 N1 O7 V1 3- RESIDUE SVR 126 CONECT O35 1 S31 CONECT S31 4 O35 O36 O34 C22 CONECT O36 1 S31 CONECT O34 2 S31 H34 CONECT C22 3 S31 C18 C16 CONECT C18 3 C22 C11 H18 CONECT C11 3 C18 S17 C6 CONECT S17 4 C11 O23 O24 O25 CONECT O23 1 S17 CONECT O24 1 S17 CONECT O25 2 S17 H25 CONECT C16 3 C22 C10 H16 CONECT C10 3 C16 C15 C6 CONECT C15 3 C10 S21 C12 CONECT S21 4 C15 O28 O29 O30 CONECT O28 1 S21 CONECT O29 1 S21 CONECT O30 2 S21 H30 CONECT C12 3 C15 C7 H12 CONECT C7 3 C12 C3 H7 CONECT C6 3 C11 C10 C3 CONECT C3 3 C7 C6 N1 CONECT N1 3 C3 C2 HN1 CONECT C2 3 N1 O4 C5 CONECT O4 1 C2 CONECT C5 3 C2 C8 C9 CONECT C8 3 C5 C13 H8 CONECT C9 3 C5 C14 H9 CONECT C14 3 C9 C20 H14 CONECT C20 3 C14 C27 C13 CONECT C27 4 C20 H271 H272 H273 CONECT C13 3 C8 C20 N19 CONECT N19 3 C13 C26 H19 CONECT C26 3 N19 O32 C33 CONECT O32 1 C26 CONECT C33 3 C26 C37 C38 CONECT C37 3 C33 C39 H37 CONECT C38 3 C33 C40 H38 CONECT C40 3 C38 C42 H40 CONECT C42 3 C40 C39 H42 CONECT C39 3 C37 C42 N41 CONECT N41 3 C39 C43 H41 CONECT C43 3 N41 O45 N44 CONECT O45 1 C43 CONECT N44 3 C43 C46 H44 CONECT C46 3 N44 C47 C48 CONECT C47 3 C46 C49 H47 CONECT C48 3 C46 C50 H48 CONECT C50 3 C48 C52 H50 CONECT C52 3 C50 C49 H52 CONECT C49 3 C47 C52 C51 CONECT C51 3 C49 O54 N53 CONECT O54 1 C51 CONECT N53 3 C51 C55 H53 CONECT C55 3 N53 C56 C57 CONECT C56 3 C55 C58 H56 CONECT C57 3 C55 C59 C60 CONECT C59 4 C57 H591 H592 H593 CONECT C60 3 C57 C62 H60 CONECT C62 3 C60 C58 H62 CONECT C58 3 C56 C62 C61 CONECT C61 3 C58 O64 N63 CONECT O64 1 C61 CONECT N63 3 C61 C65 H63 CONECT C65 3 N63 C67 C66 CONECT C67 3 C65 C70 H67 CONECT C70 3 C67 C71 H70 CONECT C71 3 C70 S75 C68 CONECT S75 4 C71 O80 O81 O82 CONECT O80 1 S75 CONECT O81 1 S75 CONECT O82 2 S75 H82 CONECT C66 3 C65 C68 C69 CONECT C68 3 C71 C66 C72 CONECT C72 3 C68 C76 H72 CONECT C69 3 C66 S73 C74 CONECT S73 4 C69 O77 O78 O79 CONECT O77 1 S73 CONECT O78 1 S73 CONECT O79 2 S73 H79 CONECT C74 3 C69 C76 H74 CONECT C76 3 C72 C74 S83 CONECT S83 4 C76 O85 O86 O84 CONECT O85 2 S83 H85 CONECT O86 1 S83 CONECT O84 1 S83 CONECT H34 1 O34 CONECT H18 1 C18 CONECT H25 1 O25 CONECT H16 1 C16 CONECT H30 1 O30 CONECT H12 1 C12 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H19 1 N19 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H41 1 N41 CONECT H44 1 N44 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H53 1 N53 CONECT H56 1 C56 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H63 1 N63 CONECT H67 1 C67 CONECT H70 1 C70 CONECT H82 1 O82 CONECT H72 1 C72 CONECT H79 1 O79 CONECT H74 1 C74 CONECT H85 1 O85 END HET SVR 126 HETSYN SVR SURAMIN HETNAM SVR 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-ME HETNAM 2 SVR THYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENE HETNAM 3 SVR TRISULFONIC ACID FORMUL SVR C51 H40 N6 O23 S6 RESIDUE SVV 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HC CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HA2 CONECT OG 2 CB P1 CONECT O3 2 P1 H3 CONECT P1 4 OG O3 O2 N4 CONECT O2 1 P1 CONECT N4 3 P1 H4N1 H4N2 CONECT OXT 2 C HA CONECT HBC1 1 CB CONECT HA2 1 CB CONECT H3 1 O3 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT HA 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HC 1 CA END HET SVV 20 HETNAM SVV O-[(S)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE FORMUL SVV C3 H9 N2 O5 P1 RESIDUE SVW 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HC CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT O3 1 P1 CONECT P1 4 OG O3 O4 N2 CONECT O4 2 P1 H4 CONECT N2 3 P1 H2N1 H2N2 CONECT OXT 2 C HXT CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H4 1 O4 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HC 1 CA END HET SVW 20 HETNAM SVW O-[(R)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE FORMUL SVW C3 H9 N2 O5 P1 RESIDUE SVX 27 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA OG HBC1 HBC2 CONECT O 1 C CONECT OG 2 CB P1 CONECT P1 4 OG C4 O6 O5 CONECT C4 4 P1 H4C1 H4C2 H4C3 CONECT OXT 2 C HOT CONECT C2 4 O5 C1 H2C1 H2C2 CONECT O6 1 P1 CONECT O5 2 P1 C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET SVX 27 HETNAM SVX O-[(R)-ETHOXY(METHYL)PHOSPHORYL]-L-SERINE FORMUL SVX C6 H14 N1 O5 P1 RESIDUE SVY 37 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P CONECT C1 4 C2 C3 O1P H1 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT C3 4 C1 H3C1 H3C2 H3C3 CONECT C1' 4 C2' C3' O2P H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT P 4 OG O1P O2P O3P CONECT O1P 2 C1 P CONECT O2P 2 C1' P CONECT O3P 1 P CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET SVY 37 HETNAM SVY O-[BIS(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE FORMUL SVY C9 H20 N1 O6 P1 RESIDUE SVZ 29 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT O4 1 P1 CONECT P1 4 OG O4 O2 N3 CONECT O2 2 P1 H2 CONECT N3 3 P1 C5 H3 CONECT C5 4 N3 C7 C6 H5 CONECT C7 4 C5 H7C1 H7C2 H7C3 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H2 1 O2 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET SVZ 29 HETNAM SVZ O-[(S)-HYDROXY(ISOPROPYLAMINO)PHOSPHORYL]-D-SERINE FORMUL SVZ C6 H15 N2 O5 P1 RESIDUE SWA 27 CONECT C1 4 O1 C3 C2 HC1 CONECT O1 2 C1 HO1 CONECT C3 4 C1 N4 C7 HC3 CONECT N4 3 C3 C5 C9 CONECT C5 4 N4 C6 HC51 HC52 CONECT C6 4 C5 C2 HC61 HC62 CONECT C2 4 C1 C6 HC21 HC22 CONECT C9 4 N4 C8 HC91 HC92 CONECT C8 4 C9 O13 C7 HC8 CONECT O13 2 C8 H13O CONECT C7 4 C3 C8 O11 HC7 CONECT O11 2 C7 H11O CONECT HC1 1 C1 CONECT HO1 1 O1 CONECT HC3 1 C3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC8 1 C8 CONECT H13O 1 O13 CONECT HC7 1 C7 CONECT H11O 1 O11 END HET SWA 27 HETSYN SWA SWAINSONINE HETNAM SWA 1S-8AB-OCTAHYDRO-INDOLIZIDINE-1A,2A,8B-TRIOL FORMUL SWA C8 H15 N1 O3 RESIDUE SWF 39 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 H4C1 H4C2 CONECT C5 4 C4 C6 C12 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C5 C13 C22 CONECT C13 3 C12 O14 C15 CONECT O14 2 C13 H14 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 O21 CONECT O21 2 C20 C22 CONECT C22 3 C12 O21 O23 CONECT O23 1 C22 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 O14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET SWF 39 HETSYN SWF 4-HYDROXY-3-[(1S)-3-OXO-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE HETNAM SWF S-WARFARIN FORMUL SWF C19 H16 O4 RESIDUE SWI 230 CONECT O11 1 C40 CONECT C40 3 O11 O7 C41 CONECT O7 2 C40 C21 CONECT C21 4 O7 C22 C20 H21 CONECT C22 4 C21 C23 C36 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 C37 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 O9 C28 H27 CONECT O9 2 C27 C31 CONECT C31 4 O9 C32 C30 H31 CONECT C32 4 C31 H321 H322 H323 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 O10 C28 H29 CONECT O10 2 C29 C39 CONECT C39 4 O10 H391 H392 H393 CONECT C28 4 C27 C29 H281 H282 CONECT C37 4 C24 H371 H372 H373 CONECT O8 2 C23 HO8 CONECT C36 4 C22 H361 H362 H363 CONECT C20 4 C21 C35 C19 H20 CONECT C35 4 C20 H351 H352 H353 CONECT C19 4 C20 O6 C18 H19 CONECT O6 2 C19 HO6 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 O5 C16 H17 CONECT O5 2 C17 HO5 CONECT C16 4 C17 C34 C15 H16 CONECT C34 4 C16 H341 H342 H343 CONECT C15 4 C16 O4 C14 H15 CONECT O4 2 C15 C38 CONECT C38 4 O4 H381 H382 H383 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 O3 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT O3 2 C13 C9 CONECT C9 4 C10 O3 C8 H9 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 O2 C6 H7 CONECT O2 2 C7 HO2 CONECT C6 4 C7 C5 H61A H62A CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C33 C3 CONECT C33 4 C4 H331 H332 H333 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 O17 CONECT O1 1 C1 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C72 C44 CONECT C72 4 C43 H721 H722 H723 CONECT C44 3 C43 C45 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 O12 C47 H46 CONECT O12 2 C46 HO12 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 O13 C49 H48 CONECT O13 2 C48 C52 CONECT C52 4 O13 C51 C53 H52 CONECT C51 4 C52 C50 H511 H512 CONECT C50 3 C51 C49 H50 CONECT C49 3 C48 C50 H49 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 O14 C55 H54 CONECT O14 2 C54 C77 CONECT C77 4 O14 H771 H772 H773 CONECT C55 4 C54 C73 C56 H55 CONECT C73 4 C55 H731 H732 H733 CONECT C56 4 C55 O15 C57 H56 CONECT O15 2 C56 HO15 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 O16 C59 H58 CONECT O16 2 C58 HO16 CONECT C59 4 C58 C74 C60 H59 CONECT C74 4 C59 H741 H742 H743 CONECT C60 4 C59 O17 C61 H60 CONECT O17 2 C1 C60 CONECT C61 4 C60 C75 C62 H61 CONECT C75 4 C61 H751 H752 H753 CONECT C62 4 C61 O18 C63 H62 CONECT O18 2 C62 HO18 CONECT C63 4 C62 C76 C64 H63 CONECT C76 4 C63 H761 H762 H763 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 4 C65 O19 C67 H66 CONECT O19 2 C66 C70 CONECT C70 4 O19 C71 C69 H70 CONECT C71 4 C70 H711 H712 H713 CONECT C69 4 C70 C68 H691 H692 CONECT C68 4 C69 C67 O20 H68 CONECT C67 4 C66 C68 H671 H672 CONECT O20 2 C68 C78 CONECT C78 4 O20 H781 H782 H783 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HO8 1 O8 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H20 1 C20 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H19 1 C19 CONECT HO6 1 O6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H17 1 C17 CONECT HO5 1 O5 CONECT H16 1 C16 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H15 1 C15 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT H61A 1 C6 CONECT H62A 1 C6 CONECT H5 1 C5 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H46 1 C46 CONECT HO12 1 O12 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H52 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H50 1 C50 CONECT H49 1 C49 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H54 1 C54 CONECT H771 1 C77 CONECT H772 1 C77 CONECT H773 1 C77 CONECT H55 1 C55 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H733 1 C73 CONECT H56 1 C56 CONECT HO15 1 O15 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H58 1 C58 CONECT HO16 1 O16 CONECT H59 1 C59 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H743 1 C74 CONECT H60 1 C60 CONECT H61 1 C61 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 CONECT H62 1 C62 CONECT HO18 1 O18 CONECT H63 1 C63 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H66 1 C66 CONECT H70 1 C70 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H68 1 C68 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H781 1 C78 CONECT H782 1 C78 CONECT H783 1 C78 END HET SWI 230 HETNAM SWI SWINHOLIDE A FORMUL SWI C78 H132 O20 RESIDUE SX 2 CONECT S 1 O CONECT O 1 S END HET SX 2 HETNAM SX SULFUR OXIDE FORMUL SX O1 S1 RESIDUE SXE 35 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT O1 1 P1 CONECT P1 4 OG O1 N1 O2 CONECT N1 3 P1 C1 H1 CONECT C1 4 N1 C3 C2 HB CONECT C3 4 C1 H3C1 H3C2 H3C3 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT O2 2 P1 C4 CONECT C4 4 O2 C5 H4C1 H4C2 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1 1 N1 CONECT HB 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 END HET SXE 35 HETNAM SXE O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE FORMUL SXE C8 H19 N2 O5 P1 RESIDUE SXX 28 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O8 CONECT O7 2 C1 H7 CONECT O8 2 C6 C14 CONECT O9 2 C2 C15 CONECT C10 3 C4 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 H13 CONECT O14 1 C12 CONECT C15 4 O9 H151 H152 H153 CONECT C14 4 O8 H141 H142 H143 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 O7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET SXX 28 HETNAM SXX SINAPINATE FORMUL SXX C11 H12 O5 RESIDUE SYB 140 CONECT N1 3 C1 C38 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT C2 3 C1 O1 N2 CONECT O1 1 C2 CONECT C3 4 C1 C4 H31A H32A CONECT C4 4 C3 H41 H42A H43A CONECT N2 3 C2 C5 C9 CONECT C5 4 N2 C6 C7 H5 CONECT C6 3 C5 O2 N3 CONECT O2 1 C6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 N2 C8 H91 H92 CONECT N3 3 C6 C10 C12 CONECT C10 4 N3 C11 C13 H2 CONECT C11 3 C10 O3 N5 CONECT O3 1 C11 CONECT C12 4 N3 H121 H122 H123 CONECT C13 4 C10 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N4 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N4 3 C17 C20 C21 CONECT C20 4 N4 H201 H202 H203 CONECT C21 4 N4 H211 H212 H213 CONECT N5 3 C11 C22 C24 CONECT C22 4 N5 C23 C27 H22 CONECT C23 3 C22 O4 N6 CONECT O4 1 C23 CONECT C24 4 N5 C25 H241 H242 CONECT C25 4 C24 C26 C81 H25 CONECT C26 3 C25 C27 O5 CONECT C27 4 C22 C26 H271 H272 CONECT O5 1 C26 CONECT N6 3 C23 C28 HN6 CONECT C28 4 N6 C29 C30 H28 CONECT C29 3 C28 O6 O7 CONECT O6 1 C29 CONECT C30 3 C28 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT O7 2 C29 C36 CONECT C36 4 O7 C37 C39 H36 CONECT C37 4 C36 C38 N7 H37 CONECT C38 3 N1 C37 O8 CONECT O8 1 C38 CONECT C39 4 C36 H391 H392 H393 CONECT N7 3 C37 C40 HN7 CONECT C40 3 N7 O9 C41 CONECT O9 1 C40 CONECT C41 3 C40 N8 C45 CONECT N8 2 C41 C42 CONECT C42 3 N8 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C41 C44 O10 CONECT O10 2 C45 H10 CONECT C81 4 C25 S81 H811 H812 CONECT S81 2 C81 C97 CONECT N91 3 C91 C95 C96 CONECT C91 4 N91 C92 H911 H912 CONECT C92 4 C91 C93 H921 H922 CONECT C93 4 C92 C94 C97 H93 CONECT C94 4 C93 C95 H941 H942 CONECT C95 4 N91 C94 H951 H952 CONECT C96 4 N91 C97 H961 H962 CONECT C97 4 S81 C93 C96 H97 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H43A 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H2 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN6 1 N6 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HN7 1 N7 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H10 1 O10 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H93 1 C93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H961 1 C96 CONECT H962 1 C96 CONECT H97 1 C97 END HET SYB 140 HETSYN SYB QUINUPRISTIN HETNAM SYB 4-[4-(DIMETHYLAMINO)-N-METHYL-L-PHENYLALANINE]-5-[(2S,5 HETNAM 2 SYB R)-5-[[[(3S)-1-AZABICYCLO-[2.2.2]OCT-3-YL]THIO]METHYL]- HETNAM 3 SYB 4-OXO-2-PIPERIDINECARBOXYLIC ACID]VIRGINIAMYCIN FORMUL SYB C53 H67 N9 O10 S1 RESIDUE SYM 21 CONECT CB 4 CG1 CA HB1 HB2 CONECT CG1 4 CB CG2 CD HG1 CONECT CG2 4 CG1 HG21 HG22 HG23 CONECT CD 3 CG1 OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 OT1 OT2 CA CONECT OT1 1 C CONECT OT2 1 C CONECT N 3 CA HN1 HN2 CONECT CA 4 CB C N HA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HE1 1 OE1 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA END HET SYM 21 HETNAM SYM 2S,4R-4-METHYLGLUTAMATE FORMUL SYM C6 H10 N1 O4 1- RESIDUE SYR 27 CONECT O3 1 C8 CONECT C8 3 O3 O4 C6 CONECT O4 2 C8 C10 CONECT C10 4 O4 H101 H102 H103 CONECT C6 3 C8 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O2 C3 CONECT O2 2 C4 C7 CONECT C7 4 O2 H7C1 H7C2 H7C3 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 O5 C3 CONECT O5 2 C2 C9 CONECT C9 4 O5 H9C1 H9C2 H9C3 CONECT C3 3 C4 C2 O1 CONECT O1 2 C3 HA CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H1 1 C1 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT HA 1 O1 END HET SYR 27 HETNAM SYR SYRINGATE FORMUL SYR C10 H12 O5 RESIDUE T 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H6 1 C6 END HET T 36 HETNAM T THYMIDINE-5'-MONOPHOSPHATE FORMUL T C10 H15 N2 O8 P1 RESIDUE T10 62 CONECT O1 2 C6 HO1 CONECT C6 4 O1 C7 HC61 HC62 CONECT C7 3 C6 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 C10 N17 HC9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C9 C18 H17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 N28 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C20 C29 H28 CONECT C29 3 N28 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT HO1 1 O1 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 N17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 N28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET T10 62 HETNAM T10 [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL- HETNAM 2 T10 ETHYL]-CARBAMIC ACID BENZYL ESTER FORMUL T10 C27 H28 N2 O5 RESIDUE T12 56 CONECT O56 1 N54 CONECT N54 3 O56 O55 C13 CONECT O55 1 N54 CONECT C13 3 N54 C12 C14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C15 H10 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C51 CONECT C51 3 C15 O53 N50 CONECT O53 1 C51 CONECT N50 3 C51 C21 HN50 CONECT C21 3 N50 N22 N20 CONECT N22 2 C21 C3 CONECT C3 3 N22 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O23 C6 CONECT O23 2 C5 C24 CONECT C24 3 O23 O26 C25 CONECT O26 1 C24 CONECT C25 4 C24 C35 C31 C27 CONECT C35 4 C25 H351 H352 H353 CONECT C31 4 C25 H311 H312 H313 CONECT C27 4 C25 H271 H272 H273 CONECT C6 3 C5 C1 H6 CONECT C2 3 C3 C1 N20 CONECT C1 3 C6 C2 H1 CONECT N20 3 C21 C2 C39 CONECT C39 4 N20 C40 H391 H392 CONECT C40 4 C39 C43 H401 H402 CONECT C43 4 C40 O46 H431 H432 CONECT O46 2 C43 HO46 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H14 1 C14 CONECT HN50 1 N50 CONECT H4 1 C4 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HO46 1 O46 END HET T12 56 HETNAM T12 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIM HETNAM 2 T12 IDAZOL-5-YL PIVALATE FORMUL T12 C22 H24 N4 O6 RESIDUE T16 67 CONECT BR1 1 C1 CONECT BR2 1 C1 CONECT C1 4 BR1 BR2 C2 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 B N5 H4 CONECT B 3 C4 O1A O1B CONECT O1A 2 B HO1A CONECT O1B 2 B HO1B CONECT N5 3 C4 C6 HN5 CONECT O6 1 C6 CONECT C6 3 N5 O6 C7 CONECT C7 4 C6 C7A N8 H7 CONECT C7A 4 C7 C7B H7A1 H7A2 CONECT C7B 4 C7A C7C H7B1 H7B2 CONECT C7C 4 C7B N8 H7C1 H7C2 CONECT N8 3 C7 C7C C9 CONECT O9 1 C9 CONECT C9 3 N8 O9 C10 CONECT C10 4 C9 N12 C11 H10 CONECT N12 3 C10 C13 HN2 CONECT C11 4 C10 C21 H111 H112 CONECT C21 3 C11 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O13 1 C13 CONECT C13 3 N12 O13 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O17 H17 CONECT O17 1 C17 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H10 1 C10 CONECT HN2 1 N12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 END HET T16 67 HETNAM T16 BOROLOG2 FORMUL T16 C23 H32 B1 Br2 N3 O6 RESIDUE T19 76 CONECT C1 4 C3 H11A H12 H13 CONECT C2 4 C3 H21 H22A H23A CONECT C3 4 C1 C2 C4 H3 CONECT C4 4 C3 B N5 H4 CONECT B 3 C4 O1A O1B CONECT O1A 2 B HOA CONECT O1B 2 B HOB CONECT N5 3 C4 C6 HN5 CONECT O6 1 C6 CONECT C6 3 N5 O6 C7 CONECT C7 3 C6 C7A N8 CONECT C7A 3 C7 C7B H7A CONECT C7B 3 C7A C7C H7B CONECT C7C 3 C7B N8 H7C CONECT N8 3 C7 C7C C9 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 N12 H10 CONECT C11 4 C10 C21 C31 H11 CONECT C21 3 C11 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C31 3 C11 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT N12 3 C10 C13 HN2 CONECT O13 1 C13 CONECT C13 3 N12 O13 O14 CONECT O14 2 C13 C15 CONECT C15 4 O14 C41 H151 H152 CONECT C41 3 C15 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HOA 1 O1A CONECT HOB 1 O1B CONECT HN5 1 N5 CONECT H7A 1 C7A CONECT H7B 1 C7B CONECT H7C 1 C7C CONECT H10 1 C10 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HN2 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 END HET T19 76 HETNAM T19 PHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-DIPHENYLM HETNAM 2 T19 ETHYL)METHY-PRO-BOROVAL FORMUL T19 C32 H34 B1 N3 O6 RESIDUE T1A 29 CONECT AS 4 C1 C3 C5 C7 CONECT C1 4 AS C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 AS C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 AS C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 AS C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET T1A 29 HETNAM T1A TETRAETHYLARSONIUM ION FORMUL T1A C8 H20 As1 1+ RESIDUE T1D 36 CONECT O 1 C CONECT C 3 O N C1 CONECT N 3 C S H CONECT S 4 N O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S C1 C2 CONECT C1 4 C N1 H1 H11A CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O3 CONECT O3 2 C7 C8 CONECT C8 4 O3 H8C1 H8C2 H8C3 CONECT C9 3 C4 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H 1 N CONECT H1 1 C1 CONECT H11A 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET T1D 36 HETNAM T1D 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1 HETNAM 2 T1D ,1-DIOXIDE FORMUL T1D C15 H14 N2 O4 S1 RESIDUE T1P 50 CONECT O33 2 P H33 CONECT P 4 O33 O31 O32 O27 CONECT O31 2 P H31 CONECT O32 1 P CONECT O27 2 P C17 CONECT C17 4 O27 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C6 C9 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C8 3 C9 N1 N7 CONECT N1 3 C2 C8 H1 CONECT N7 3 C6 C8 C10 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H33 1 O33 CONECT H31 1 O31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET T1P 50 HETNAM T1P 3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 T1P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE HETNAM 3 T1P N PHOSPHATE FORMUL T1P C13 H21 N4 O11 P1 RESIDUE T23 42 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 O2' C1' C3' H2' CONECT O2' 2 C2' C2M CONECT C2M 4 O2' H2M1 H2M2 H2M3 CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' C3M H3' CONECT C3M 4 C3' H3M1 H3M2 H3M3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5A1 1 C5M CONECT H5A2 1 C5M CONECT H5A3 1 C5M CONECT H2' 1 C2' CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M END HET T23 42 HETNAM T23 2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-THYMINE HETNAM 2 T23 -5'-PHOSPHATE FORMUL T23 C12 H19 N2 O8 P1 RESIDUE T29 68 CONECT N1A 2 C1 HN1 CONECT N1B 3 C1 HN11 HN12 CONECT C1 3 N1A N1B S2 CONECT S2 2 C1 C3 CONECT C3 4 S2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 B N7 H6 CONECT B 3 C6 O1A O1B CONECT O1A 2 B HO1A CONECT O1B 2 B HO1B CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C9A N10 H9 CONECT C9A 4 C9 C9B H9A1 H9A2 CONECT C9B 4 C9A C9C H9B1 H9B2 CONECT C9C 4 C9B N10 H9C1 H9C2 CONECT N10 3 C9 C9C C11 CONECT C11 3 N10 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 N14 H12 CONECT C13 4 C12 C21 H131 H132 CONECT C21 3 C13 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N14 3 C12 C15 HN4 CONECT C15 3 N14 O15 C16 CONECT O15 1 C15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT HN1 1 N1A CONECT HN11 1 N1B CONECT HN12 1 N1B CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H9C1 1 C9C CONECT H9C2 1 C9C CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN4 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET T29 68 HETNAM T29 TRI166 (BIFUNCTIONAL BORONATE INHIBITOR) FORMUL T29 C22 H34 B1 N5 O5 S1 RESIDUE T2D 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 S8 C11 CONECT S8 4 N7 N9 O13 O14 CONECT N9 3 S8 C10 H9 CONECT C10 3 N9 C11 O12 CONECT C11 4 N7 C10 H111 H112 CONECT O12 1 C10 CONECT O13 1 S8 CONECT O14 1 S8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 N9 CONECT H111 1 C11 CONECT H112 1 C11 END HET T2D 22 HETNAM T2D 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE FORMUL T2D C8 H8 N2 O3 S1 RESIDUE T2M 25 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 N3 C11 CONECT N3 3 N2 C4 HN3 CONECT C4 3 N3 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 C7 CONECT C7 4 O6 C8 C9 C10 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C7 H101 H102 H103 CONECT C11 2 N2 N12 CONECT N12 1 C11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN3 1 N3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET T2M 25 HETNAM T2M TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE FORMUL T2M C7 H13 N3 O2 RESIDUE T2P 50 CONECT O33 2 P H33 CONECT P 4 O33 O31 O32 O27 CONECT O31 2 P H31 CONECT O32 1 P CONECT O27 2 P C17 CONECT C17 4 O27 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C6 C9 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C8 3 C9 N1 N7 CONECT N1 3 C2 C8 H1 CONECT N7 3 C6 C8 C10 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H33 1 O33 CONECT H31 1 O31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET T2P 50 HETNAM T2P 3-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 T2P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE HETNAM 3 T2P N PHOSPHATE FORMUL T2P C13 H21 N4 O11 P1 RESIDUE T2S 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 S1P S2P O5' CONECT S1P 1 P CONECT S2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 S2P CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET T2S 36 HETNAM T2S THYMIDINE-5'-DITHIOPHOSPHORATE FORMUL T2S C10 H15 N2 O6 P1 S2 RESIDUE T2T 80 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT C4 3 N3 C5 O4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 C6 C1' CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT O5' 2 P C5' CONECT C5' 4 O5' C4X H5' H5'' CONECT C4X 4 C5' O4X C3X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 O4X N1B C2X H1X CONECT N1B 3 C1X C6B C2B CONECT C6B 3 N1B C5B H6B CONECT C2B 3 N1B O2B N3B CONECT O2B 1 C2B CONECT N3B 3 C2B C4B H3B CONECT C4B 3 N3B O4B C5B CONECT O4B 1 C4B CONECT C5B 3 C6B C4B CAB CONECT CAB 4 C5B HAB1 HAB2 HAB3 CONECT C2X 4 C1X C3X H2X1 H2X2 CONECT C3X 4 C4X C2X CH2 H3X CONECT CH2 4 C3X CP HH21 HH22 CONECT CP 4 CH2 C2P CX H1P CONECT C2P 4 CP H2P1 H2P2 H2P3 CONECT CX 3 CP OX N5X CONECT OX 1 CX CONECT N5X 3 CX C5X H5X CONECT C5X 4 N5X C4' H5X1 H5X2 CONECT C4' 4 C5X O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O2 1 C2 CONECT O4 1 C4 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CH3 CONECT CH3 4 O2' HH31 HH32 HH33 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT H6B 1 C6B CONECT H3B 1 N3B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H2X1 1 C2X CONECT H2X2 1 C2X CONECT H3X 1 C3X CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT H1P 1 CP CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H2P3 1 C2P CONECT H5X 1 N5X CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2' 1 C2' CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET T2T 80 HETNAM T2T [(2S,3S,5R)-3-[(2S)-3-({[(2R,3S,4R,5R)-3-HYDROXY-4-METH HETNAM 2 T2T OXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL HETNAM 3 T2T )TETRAHYDROFURAN-2-YL]METHYL}AMINO)-2-METHYL-3-OXOPROPY HETNAM 4 T2T L]-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL) HETNAM 5 T2T TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL T2T C25 H36 N5 O13 P1 RESIDUE T3 35 CONECT C1 3 C3 C11 C13 CONECT C2 3 C4 C12 O2 CONECT C3 3 C1 C5 HC3 CONECT C4 3 C2 C6 HC4 CONECT C5 3 C3 C7 I1 CONECT C6 3 C4 C8 I2 CONECT C7 3 C5 C9 O2 CONECT C8 3 C6 C10 O1 CONECT C9 3 C7 C11 I3 CONECT C10 3 C8 C12 HC10 CONECT C11 3 C1 C9 HC11 CONECT C12 3 C2 C10 HC12 CONECT C13 4 C1 C15 H131 H132 CONECT C15 4 C13 C17 N1 HC15 CONECT C17 3 C15 O3 O4 CONECT I1 1 C5 CONECT I2 1 C6 CONECT I3 1 C9 CONECT N1 3 C15 HN11 HN12 CONECT O1 2 C8 HO1 CONECT O2 2 C2 C7 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC10 1 C10 CONECT HC11 1 C11 CONECT HC12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HC15 1 C15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET T3 35 HETSYN T3 T3; THYROID HORMONE; LIOTHYRONINE HETNAM T3 3,5,3'TRIIODOTHYRONINE FORMUL T3 C15 H12 I3 N1 O4 RESIDUE T31 34 CONECT O3P 1 P CONECT P 4 O3P S O1P O5' CONECT S 2 P HS CONECT O1P 2 P H1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HS 1 S CONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET T31 34 HETNAM T31 THYMIDINE 5'-MONOTHIOPHOSPHATE FORMUL T31 C9 H13 N2 O8 P1 S1 RESIDUE T32 41 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' C' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' N1 C' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT C' 4 C4' C1' CM' H' CONECT CM' 4 C' HM'1 HM'2 HM'3 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H' 1 C' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' END HET T32 41 HETNAM T32 6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE FORMUL T32 C12 H19 N2 O7 P1 RESIDUE T33 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 I3 C4 CONECT I3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 HN81 HN82 CONECT C9 3 C8 O9 O10 CONECT O9 1 C9 CONECT O10 2 C9 HO1 CONECT C1' 3 O4 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' I3' C4' CONECT I3' 1 C3' CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO'4 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO1 1 O10 CONECT H2' 1 C2' CONECT HO'4 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET T33 35 HETNAM T33 3,3'-DEIODO-THYROXINE FORMUL T33 C15 H13 I2 N1 O4 RESIDUE T36 35 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4 1 C4 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 END HET T36 35 HETNAM T36 SPLIT LINKAGE THYMIDINE 5'-MONOPHOSPHATE FORMUL T36 C10 H15 N2 O7 P1 RESIDUE T37 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C3' HN31 HN32 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 3 N1 C5 H6 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HN31 1 N3' CONECT HN32 1 N3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6 1 C6 END HET T37 37 HETNAM T37 3'-AMINO-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE FORMUL T37 C10 H16 N3 O7 P1 RESIDUE T38 47 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' OC' HA'1 HA'2 CONECT CB' 4 OC' CD' HB'1 HB'2 CONECT OC' 2 CA' CB' CONECT CD' 4 CB' HD'1 HD'2 HD'3 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET T38 47 HETNAM T38 2'-O-ETHOXYMETHYLENE THYMIDINE 5'-MONOPHOSPHATE FORMUL T38 C13 H21 N2 O10 P1 RESIDUE T39 47 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CD' CB' CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT HB'1 1 CB' CONECT HB'2 1 CB' END HET T39 47 HETNAM T39 2'-O-METHOXYETHYLENE THYMIDINE 5'-MONOPHOSPHATE FORMUL T39 C13 H21 N2 O10 P1 RESIDUE T3A 32 CONECT S1 4 O1 O2 O3 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C5 C6 C7 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 HO5 CONECT C6 4 C4 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 C4 O7 H71 H72 CONECT O7 2 C7 HO7 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO7 1 O7 END HET T3A 32 HETNAM T3A N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINOPROPANESULFONIC AC HETNAM 2 T3A ID FORMUL T3A C7 H17 N1 O6 S1 RESIDUE T3O 41 CONECT CAN 4 CAD CAP HAN1 HAN2 CONECT CAD 4 CAN CAI CAB HAD CONECT CAI 3 CAD CAL CAO CONECT CAL 4 CAI HAL1 HAL2 HAL3 CONECT CAO 3 CAI CAM HAO CONECT CAM 4 CAO CAP HAM1 HAM2 CONECT CAP 4 CAN CAM CAK HAP CONECT CAK 4 CAP CAF CAQ OAR CONECT CAF 4 CAK HAF1 HAF2 HAF3 CONECT CAQ 4 CAK HAQ1 HAQ2 HAQ3 CONECT OAR 2 CAK CAB CONECT CAB 4 CAD OAR CAA HAB CONECT CAA 3 CAB CAC CAE CONECT CAC 3 CAA CAH HAC CONECT CAH 3 CAC CAJ HAH CONECT CAJ 3 CAH OAS CAG CONECT OAS 2 CAJ HOAS CONECT CAG 3 CAJ CAE HAG CONECT CAE 3 CAA CAG HAE CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAD 1 CAD CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL CONECT HAO 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP 1 CAP CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAH 1 CAH CONECT HOAS 1 OAS CONECT HAG 1 CAG CONECT HAE 1 CAE END HET T3O 41 HETNAM T3O 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7- HETNAM 2 T3O EN-2-YL]PHENOL FORMUL T3O C17 H22 O2 RESIDUE T3P 36 CONECT P 4 OP1 OP2 OP3 O3' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT H6 1 C6 END HET T3P 36 HETSYN T3P ALPHA-ANOMERIC THYMIDINE-3'-PHOSPHATE HETNAM T3P THYMIDINE-3'-PHOSPHATE FORMUL T3P C10 H15 N2 O8 P1 RESIDUE T41 40 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' C6' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HA CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT C6' 4 O2' H11 H12 H13 CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HA 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H11 1 C6' CONECT H12 1 C6' CONECT H13 1 C6' CONECT H2P 1 O2P CONECT H3P 1 O3P END HET T41 40 HETNAM T41 1-(2-O-METHYL-BETA-D-ARABINOFURANOSYL)THYMIDINE 5'-MONO HETNAM 2 T41 PHOSPHATE FORMUL T41 C11 H17 N2 O9 P1 RESIDUE T42 81 CONECT C1 4 O2 H11A H12A H13 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22A CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 B N6 H5 CONECT B 3 C5 O1A O1B CONECT O1A 2 B HOA CONECT O1B 2 B HOB CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 C8A N9 CONECT C8A 3 C8 C8B HA8 CONECT C8B 3 C8A C8C HB8 CONECT C8C 3 C8B N9 HC8 CONECT N9 3 C8 C8C C10 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 N13 H11 CONECT C12 4 C11 C21 C31 H12 CONECT N13 3 C11 C14 HN3 CONECT C14 4 N13 O14 N41 H14 CONECT O14 2 C14 HO4 CONECT C21 3 C12 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C31 3 C12 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT N41 3 C14 C42 C46 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 C45 CONECT C45 4 O44 C46 H451 H452 CONECT C46 4 N41 C45 H461 H462 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HOA 1 O1A CONECT HOB 1 O1B CONECT HN6 1 N6 CONECT HA8 1 C8A CONECT HB8 1 C8B CONECT HC8 1 C8C CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN3 1 N13 CONECT H14 1 C14 CONECT HO4 1 O14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 END HET T42 81 HETNAM T42 MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID FORMUL T42 C30 H39 B1 N4 O7 RESIDUE T44 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 I3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 I5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N8 H8 CONECT C9 3 C8 O9 O10 CONECT C1' 3 C2' C6' O4 CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' I3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' I5' CONECT C6' 3 C1' C5' H6' CONECT N8 3 C8 HN81 HN82 CONECT O4 2 C4 C1' CONECT O4' 2 C4' HO4' CONECT O9 1 C9 CONECT O10 2 C9 HO1 CONECT I3 1 C3 CONECT I3' 1 C3' CONECT I5 1 C5 CONECT I5' 1 C5' CONECT H2 1 C2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO4' 1 O4' CONECT HO1 1 O10 END HET T44 35 HETNAM T44 3,5,3',5'-TETRAIODO-L-THYRONINE FORMUL T44 C15 H11 I4 N1 O4 RESIDUE T45 14 CONECT O1 1 C3 CONECT C3 3 O1 O C2 CONECT O 2 C3 C4 CONECT C4 4 O H4C1 H4C2 H4C3 CONECT C2 3 C3 N3 C1 CONECT N3 2 C2 N2 CONECT N2 3 N3 N1 H2 CONECT N1 2 N2 C1 CONECT C1 3 C2 N1 H1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H1 1 C1 CONECT H2 1 N2 END HET T45 14 HETNAM T45 METHYL 2H-1,2,3-TRIAZOLE-4-CARBOXYLATE FORMUL T45 C4 H5 N3 O2 RESIDUE T48 39 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' C H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' N1 C H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C 4 C4' C1' O H CONECT C6 3 N1 C5 H6 CONECT O 2 C HB CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H 1 C CONECT H6 1 C6 CONECT HB 1 O END HET T48 39 HETNAM T48 6'-ALPHA-HYDROXY CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE FORMUL T48 C11 H17 N2 O8 P1 RESIDUE T4A 30 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 I3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 I5 CONECT C6 3 C1 C5 H61 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O8 O9 CONECT C1' 3 C6' C2' O4 CONECT C6' 3 C1' C5' H6'1 CONECT C5' 3 C6' C4' I5' CONECT C4' 3 C5' C3' O4' CONECT C3' 3 C4' C2' I3' CONECT C2' 3 C1' C3' H2'1 CONECT I3 1 C3 CONECT I5 1 C5 CONECT I5' 1 C5' CONECT I3' 1 C3' CONECT O8 1 C8 CONECT O9 2 C8 HO91 CONECT O4 2 C4 C1' CONECT O4' 2 C4' H4'O CONECT H21 1 C2 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6'1 1 C6' CONECT H2'1 1 C2' CONECT HO91 1 O9 CONECT H4'O 1 O4' END HET T4A 30 HETNAM T4A 3,3',5,5'-TETRAIODOTHYROACETIC ACID FORMUL T4A C14 H8 I4 O4 RESIDUE T4B 62 CONECT C1 3 C C5 H1 CONECT C2 3 C3 C14 C6 CONECT C3 3 C2 C11 H3 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C H8 CONECT C9 4 C10 O2 H91 H92 CONECT C10 3 C9 O O1 CONECT C11 3 C3 C12 O2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C2 C13 H14 CONECT C15 4 C21 H151 H152 H153 CONECT C16 3 C19 C30 C17 CONECT C19 3 C16 C20 C18 CONECT C20 3 C19 C21 N CONECT C21 4 C15 C20 H211 H212 CONECT C22 3 C17 C28 H22 CONECT C24 3 C23 C25 H24 CONECT C27 3 C4 C18 C23 CONECT C30 3 C16 C29 H30 CONECT C 3 C1 C8 H CONECT C4 3 C27 C26 H4 CONECT C5 3 C1 C6 N CONECT C6 3 C2 C7 C5 CONECT O 2 C10 HO CONECT O1 1 C10 CONECT O2 2 C9 C11 CONECT C17 3 C16 C22 H17 CONECT N 3 C20 C5 N1 CONECT N1 2 N C18 CONECT C18 3 C19 C27 N1 CONECT C23 3 C24 C27 H23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C4 C25 H26 CONECT C28 3 C22 C29 H28 CONECT C29 3 C30 C28 H29 CONECT HO 1 O CONECT H91 1 C9 CONECT H92 1 C9 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H 1 C CONECT H8 1 C8 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET T4B 62 HETNAM T4B ((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLY HETNAM 2 T4B L)OXY)ACETIC ACID FORMUL T4B C31 H26 N2 O3 RESIDUE T4K 85 CONECT N1L 2 C2L C6L CONECT C2L 3 N1L C2A C3L CONECT C2A 4 C2L H2A1 H2A2 H2A3 CONECT C3L 3 C2L O3L C4L CONECT O3L 2 C3L HO3L CONECT C4L 3 C3L C4A C5L CONECT C4A 3 C4L N4A H4A1 CONECT C5L 3 C4L C6L C5B CONECT C6L 3 N1L C5L H6L CONECT C5B 4 C5L OP4 H5B1 H5B2 CONECT OP4 2 C5B PL CONECT PL 4 OP4 OP1 OP2 OP3 CONECT OP1 1 PL CONECT OP2 2 PL HOP2 CONECT OP3 2 PL HOP3 CONECT C1G 4 C2G O5G O1G H1G CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HO2G CONECT C3G 4 C2G O3G C4G H3G CONECT O3G 2 C3G HO3G CONECT C4G 4 C3G N4A C5G H4G CONECT N4A 2 C4A C4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G H6G1 H6G2 H6G3 CONECT O5G 2 C1G C5G CONECT P2 4 O3P O4P OPP O1G CONECT O3P 2 P2 HO3P CONECT O4P 1 P2 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5 2 P C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 O4 C2 N11 H1 CONECT N11 3 C1 C61 C21 CONECT C61 3 N11 C51 H61 CONECT C51 3 C61 C5A C41 CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 HN31 CONECT C41 3 C51 N31 O41 CONECT O41 1 C41 CONECT O1G 2 C1G P2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3L 1 O3L CONECT H4A1 1 C4A CONECT H6L 1 C6L CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H3G 1 C3G CONECT HO3G 1 O3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H6G3 1 C6G CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT H61 1 C61 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT HN31 1 N31 END HET T4K 85 HETNAM T4K (2R,3R,4S,5S,6R)-3,4-DIHYDROXY-5-[({3-HYDROXY-2-METHYL- HETNAM 2 T4K 5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)IMINO]-6-ME HETNAM 3 T4K THYLTETRAHYDRO-2H-PYRAN-2-YL [(2R,3S,5R)-3-HYDROXY-5-(5 HETNAM 4 T4K -METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHY HETNAM 5 T4K DROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE FORMUL T4K C24 H35 N4 O19 P3 RESIDUE T4P 50 CONECT O33 2 P H33 CONECT P 4 O33 O31 O32 O27 CONECT O31 2 P H31 CONECT O32 1 P CONECT O27 2 P C17 CONECT C17 4 O27 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C6 C9 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C8 3 C9 N1 N7 CONECT N1 3 C2 C8 H1 CONECT N7 3 C6 C8 C10 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H33 1 O33 CONECT H31 1 O31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET T4P 50 HETNAM T4P 3-{2,6,8-TRIOXO-9-[(2R,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 T4P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE HETNAM 3 T4P N PHOSPHATE FORMUL T4P C13 H21 N4 O11 P1 RESIDUE T4S 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 SE C5 CONECT SE 2 C4 HSE CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HSE 1 SE CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET T4S 36 HETNAM T4S 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 T4S -4-HYDROSELENO-5-METHYLPYRIMIDIN-2(1H)-ONE FORMUL T4S C10 H15 N2 O7 P1 Se1 RESIDUE T50 41 CONECT N1 3 C2 C8 C10 CONECT C2 3 N1 N3 C17 CONECT N3 2 C2 C9 CONECT C4 3 C5 C9 C4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 N3 C4 C8 CONECT C17 3 C2 C18 C22 CONECT C18 3 C17 C19 F1 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 F2 CONECT F1 1 C18 CONECT F2 1 C22 CONECT C10 4 N1 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 F3 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 F4 CONECT F3 1 C12 CONECT F4 1 C16 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET T50 41 HETNAM T50 1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL- HETNAM 2 T50 1H-BENZIMIDAZOLE FORMUL T50 C21 H14 F4 N2 RESIDUE T5A 85 CONECT N1B 3 C6B C2B C1E CONECT C6B 3 N1B C5B HB6 CONECT C2B 3 N1B O2B N3B CONECT O2B 1 C2B CONECT N3B 3 C2B C4B HN3 CONECT C4B 3 N3B O4B C5B CONECT O4B 1 C4B CONECT C5B 3 C6B C4B C7B CONECT C7B 4 C5B HB71 HB72 HB73 CONECT C5E 4 C4E O5E HB51 HB52 CONECT C4E 4 C5E O4E C3E HB4 CONECT O4E 2 C4E C1E CONECT C1E 4 N1B O4E C2E HB1 CONECT C2E 4 C1E C3E HB21 HB22 CONECT C3E 4 C4E C2E O3E HB3 CONECT O3E 2 C3E HB'3 CONECT PA 4 O1A O2A O5E O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5E 2 C5E PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2X O3B CONECT O1B 1 PB CONECT O2X 2 PB HO2B CONECT O3B 2 PB PC CONECT PC 4 O3B O1C O2C O3C CONECT O1C 1 PC CONECT O2C 2 PC HO2C CONECT O3C 2 PC PD CONECT PD 4 O3C O1D O2D O3D CONECT O1D 2 PD HO1D CONECT O2D 1 PD CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E O5F CONECT O1E 2 PE HO1E CONECT O2E 1 PE CONECT O5F 2 PE C5F CONECT C5F 4 O5F C4F HA51 HA52 CONECT C4F 4 C5F O4F C3F HA4 CONECT O4F 2 C4F C1F CONECT C1F 4 O4F C2F N9A HA1 CONECT C2F 4 C1F O2F C3F HC2 CONECT O2F 2 C2F HO2 CONECT C3F 4 C4F C2F O3F HC3 CONECT O3F 2 C3F HA3 CONECT N9A 3 C1F C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A HA2 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HA61 HA62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A HA8 CONECT HB6 1 C6B CONECT HN3 1 N3B CONECT HB71 1 C7B CONECT HB72 1 C7B CONECT HB73 1 C7B CONECT HB51 1 C5E CONECT HB52 1 C5E CONECT HB4 1 C4E CONECT HB1 1 C1E CONECT HB21 1 C2E CONECT HB22 1 C2E CONECT HB3 1 C3E CONECT HB'3 1 O3E CONECT HO1A 1 O1A CONECT HO2B 1 O2X CONECT HO2C 1 O2C CONECT HO1D 1 O1D CONECT HO1E 1 O1E CONECT HA51 1 C5F CONECT HA52 1 C5F CONECT HA4 1 C4F CONECT HA1 1 C1F CONECT HC2 1 C2F CONECT HO2 1 O2F CONECT HC3 1 C3F CONECT HA3 1 O3F CONECT HA2 1 C2A CONECT HA61 1 N6A CONECT HA62 1 N6A CONECT HA8 1 C8A END HET T5A 85 HETNAM T5A P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE FORMUL T5A C20 H30 N7 O23 P5 RESIDUE T5P 50 CONECT O33 2 P H33 CONECT P 4 O33 O31 O32 O27 CONECT O31 2 P H31 CONECT O32 1 P CONECT O27 2 P C17 CONECT C17 4 O27 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C6 C9 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C8 3 C9 N1 N7 CONECT N1 3 C2 C8 H1 CONECT N7 3 C6 C8 C10 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H33 1 O33 CONECT H31 1 O31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET T5P 50 HETNAM T5P 3-{2,6,8-TRIOXO-9-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 T5P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE HETNAM 3 T5P N PHOSPHATE FORMUL T5P C13 H21 N4 O11 P1 RESIDUE T5X 70 CONECT O2A 2 PA HO2A CONECT PA 4 O2A O1A O3A O7 CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O3B O2B O1B CONECT O3B 2 PB HO3B CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C2 3 S1 CX2 N3 CONECT CX2 4 C2 CX3 CX1 OX2 CONECT CX3 4 CX2 CX4 OX3 HX3 CONECT CX4 4 CX3 CX5 OX4 HX4 CONECT CX5 4 CX4 OX5 HX51 HX52 CONECT OX5 2 CX5 PX CONECT PX 4 OX5 OX7 OX6 OX8 CONECT OX7 1 PX CONECT OX6 2 PX HOX6 CONECT OX8 2 PX HOX8 CONECT OX4 2 CX4 HOX4 CONECT OX3 2 CX3 HOX3 CONECT CX1 4 CX2 OX1 HX11 HX12 CONECT OX1 2 CX1 HOX1 CONECT OX2 2 CX2 HOX2 CONECT N3 3 C2 C4 C7, CONECT C4 3 C5 N3 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C7, 4 N3 C5, H7,1 H7,2 CONECT C5, 3 C7, C4, C6, CONECT C4, 3 C5, N4, N3, CONECT N4, 3 C4, H4,1 H4,2 CONECT N3, 2 C4, C2, CONECT C2, 3 N3, CM2 N1, CONECT CM2 4 C2, HM21 HM22 HM23 CONECT N1, 2 C2, C6, CONECT C6, 3 C5, N1, H6, CONECT HO2A 1 O2A CONECT HO3B 1 O3B CONECT HO1B 1 O1B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HX3 1 CX3 CONECT HX4 1 CX4 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HOX6 1 OX6 CONECT HOX8 1 OX8 CONECT HOX4 1 OX4 CONECT HOX3 1 OX3 CONECT HX11 1 CX1 CONECT HX12 1 CX1 CONECT HOX1 1 OX1 CONECT HOX2 1 OX2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7,1 1 C7, CONECT H7,2 1 C7, CONECT H4,1 1 N4, CONECT H4,2 1 N4, CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6, 1 C6, END HET T5X 70 HETSYN T5X D-XYLULOSE-5-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT HETNAM T5X 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[ HETNAM 2 T5X (R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl HETNAM 3 T5X -1,3-thiazol-3-ium-2-yl}-5-O-phosphono-D-xylitol FORMUL T5X C17 H30 N4 O15 P3 S1 1+ RESIDUE T66 50 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' CB H5'1 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' H1'1 H1'2 CONECT N1 3 C8' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 HM51 HM52 HM53 CONECT CB 4 C5' CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET T66 50 HETNAM T66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-THYMINE FORMUL T66 C15 H25 N5 O5 RESIDUE T6A 54 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C10 HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 3 N6 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C12 HN1 CONECT C12 4 N11 C13 C14 H12 CONECT C13 3 C12 ODA ODB CONECT ODA 1 C13 CONECT ODB 2 C13 H13 CONECT C14 4 C12 O14 C15 H14 CONECT O14 2 C14 HO4 CONECT C15 4 C14 H151 H152 H153 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H13 1 ODB CONECT H14 1 C14 CONECT HO4 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET T6A 54 HETSYN T6A N-(NEBULARIN-6-YLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHAT HETSYN 2 T6A E HETNAM T6A N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)CARBAMOYL]THREONINE HETNAM 2 T6A -5'-MONOPHOSPHATE FORMUL T6A C15 H21 N6 O11 P1 RESIDUE T6F 74 CONECT O2A 2 PA HO2A CONECT PA 4 O2A O1A O3A O7 CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O3B O2B O1B CONECT O3B 2 PB HO3B CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C2 3 S1 CF2 N3 CONECT CF2 4 C2 OF2 CF1 CF3 CONECT OF2 2 CF2 HOF2 CONECT CF1 4 CF2 OF1 HF11 HF12 CONECT OF1 2 CF1 HOF1 CONECT CF3 4 CF2 OF3 CF4 HF3 CONECT OF3 2 CF3 HOF3 CONECT CF4 4 CF3 OF4 CF5 HF4 CONECT OF4 2 CF4 HOF4 CONECT CF5 4 CF4 OF5 CF6 HF5 CONECT OF5 2 CF5 HOF5 CONECT CF6 4 CF5 OF6 HF61 HF62 CONECT OF6 2 CF6 PF CONECT PF 4 OF6 OF8 OF7 OF9 CONECT OF8 1 PF CONECT OF7 2 PF HOF7 CONECT OF9 2 PF HOF9 CONECT N3 3 C2 C4 C7, CONECT C4 3 C5 N3 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C7, 4 N3 C5, H7,1 H7,2 CONECT C5, 3 C7, C4, C6, CONECT C4, 3 C5, N4, N3, CONECT N4, 3 C4, H4,1 H4,2 CONECT N3, 2 C4, C2, CONECT C2, 3 N3, CM2 N1, CONECT CM2 4 C2, HM21 HM22 HM23 CONECT N1, 2 C2, C6, CONECT C6, 3 C5, N1, H6, CONECT HO2A 1 O2A CONECT HO3B 1 O3B CONECT HO1B 1 O1B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOF2 1 OF2 CONECT HF11 1 CF1 CONECT HF12 1 CF1 CONECT HOF1 1 OF1 CONECT HF3 1 CF3 CONECT HOF3 1 OF3 CONECT HF4 1 CF4 CONECT HOF4 1 OF4 CONECT HF5 1 CF5 CONECT HOF5 1 OF5 CONECT HF61 1 CF6 CONECT HF62 1 CF6 CONECT HOF7 1 OF7 CONECT HOF9 1 OF9 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7,1 1 C7, CONECT H7,2 1 C7, CONECT H4,1 1 N4, CONECT H4,2 1 N4, CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6, 1 C6, END HET T6F 74 HETSYN T6F D-FRUCTOSE-6-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT HETNAM T6F 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[ HETNAM 2 T6F (R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl HETNAM 3 T6F -1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol FORMUL T6F C18 H32 N4 O16 P3 S1 1+ RESIDUE T6P 50 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O1 2 C1 C1P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1P 4 O1 C2P O5P HC1P CONECT C2P 4 C1P C3P O2P HC2P CONECT C3P 4 C2P C4P O3P HC3P CONECT C4P 4 C3P C5P O4P HC4P CONECT C5P 4 C4P C6P O5P HC5P CONECT C6P 4 C5P O6P H6P1 H6P2 CONECT O2P 2 C2P HO2P CONECT O3P 2 C3P HO3P CONECT O4P 2 C4P HO4P CONECT O5P 2 C1P C5P CONECT O6P 2 C6P P CONECT P 4 O6P O7P O8P O9P CONECT O7P 2 P HOP7 CONECT O8P 2 P HOP8 CONECT O9P 1 P CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HC1P 1 C1P CONECT HC2P 1 C2P CONECT HC3P 1 C3P CONECT HC4P 1 C4P CONECT HC5P 1 C5P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HO4P 1 O4P CONECT HOP7 1 O7P CONECT HOP8 1 O8P END HET T6P 50 HETNAM T6P TREHALOSE-6-PHOSPHATE FORMUL T6P C12 H23 O14 P1 RESIDUE T76 68 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL68 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N8 H71 H72 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 O11 CONECT C10 4 C9 C18 N21 H10 CONECT O11 1 C9 CONECT O12 2 C2 C43 CONECT C18 4 C10 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C10 C20 C29 CONECT C29 3 N21 C30 O44 CONECT C30 4 C29 N31 C45 H30 CONECT N31 3 C30 C32 H31 CONECT C32 3 N31 O33 C34 CONECT O33 1 C32 CONECT C34 4 C32 C35 H341 H342 CONECT C35 4 C34 N38 H351 H352 CONECT N38 3 C35 C41 H38 CONECT C41 3 N38 O42 C43 CONECT O42 1 C41 CONECT C43 4 O12 C41 H431 H432 CONECT O44 1 C29 CONECT C45 4 C30 C47 C51 H45 CONECT C47 4 C45 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C45 C50 H511 H512 CONECT CL68 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H30 1 C30 CONECT H31 1 N31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H38 1 N38 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H45 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 END HET T76 68 HETNAM T76 (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OC HETNAM 2 T76 TAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZ HETNAM 3 T76 A-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE FORMUL T76 C25 H33 Cl1 N4 O5 RESIDUE T80 94 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 3 O17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET T80 94 HETNAM T80 METHYLPENTA(OXYETHYL) HEPTADECANOATE FORMUL T80 C29 H58 O7 RESIDUE T87 70 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 N CONECT C6 3 C5 C7 HC6 CONECT C7 3 C2 C6 HC7 CONECT N 3 C5 C HN CONECT C 4 N C8 H1C H2C CONECT N3 2 C8 C7A CONECT C8 3 C N3 N9 CONECT N9 3 C8 C3A C14 CONECT C3A 3 N9 C7A C10 CONECT C7A 3 N3 C3A C13 CONECT C10 3 C3A C11 H10C CONECT C11 3 C10 C12 H11C CONECT C12 3 C11 C13 C16 CONECT C13 3 C7A C12 H13C CONECT C14 4 N9 H141 H142 H143 CONECT C9 4 C15 C16 HC91 HC92 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C12 C9 C15 C17 CONECT C17 3 C16 N4 C18 CONECT N4 2 C17 OH CONECT N5 2 C18 C22 CONECT C18 3 C17 N5 C19 CONECT C19 3 C18 C20 H19C CONECT C20 3 C19 C21 H20C CONECT C21 3 C20 C22 H21C CONECT C22 3 N5 C21 H22 CONECT OH 2 N4 C23 CONECT C23 4 OH C24 H231 H232 CONECT C24 3 C23 O2 O3 CONECT O2 1 C24 CONECT O3 2 C24 C26 CONECT C25 4 C26 H251 H252 H253 CONECT C26 4 O3 C25 H261 H262 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HN 1 N CONECT H1C 1 C CONECT H2C 1 C CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H13C 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H21C 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET T87 70 HETNAM T87 [(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1 HETNAM 2 T87 H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLE HETNAM 3 T87 NEAMINOOXY]-ACETIC ACID ETHYL ESTER FORMUL T87 C29 H31 N7 O3 RESIDUE T98 36 CONECT C1 4 C2 H11A H12A H13 CONECT C2 4 C1 C3 O1 C16 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 N1 CONECT N1 3 C8 C9 HN1 CONECT C9 3 N1 S1 O1 CONECT S1 1 C9 CONECT O1 2 C2 C9 CONECT C10 3 C5 C11 N2 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N2 C15 CONECT N2 3 C10 C13 C14 CONECT C14 4 N2 H141 H142 H143 CONECT C15 2 C13 N3 CONECT N3 1 C15 CONECT C16 4 C2 H161 H162 H163 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET T98 36 HETSYN T98 TANAPROGET HETNAM T98 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN- HETNAM 2 T98 6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE FORMUL T98 C16 H15 N3 O1 S1 RESIDUE TA1 113 CONECT O01 2 C01 H011 CONECT C01 4 O01 C02 C43 C45 CONECT C02 4 C01 O02 C10 H021 CONECT O02 2 C02 C03 CONECT C03 3 O02 O03 C04 CONECT O03 1 C03 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 H061 CONECT C07 3 C06 C08 HC71 CONECT C08 3 C07 C09 H081 CONECT C09 3 C04 C08 H091 CONECT C10 4 C02 C11 C18 H101 CONECT C11 4 C10 O04 C14 C15 CONECT O04 2 C11 C12 CONECT C12 3 O04 O05 C13 CONECT O05 1 C12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C11 O06 H141 H142 CONECT O06 2 C14 C15 CONECT C15 4 C11 O06 C16 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O07 C18 H171 CONECT O07 2 C17 H071 CONECT C18 4 C10 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C18 O08 C21 CONECT O08 1 C20 CONECT C21 4 C20 O09 C24 H211 CONECT O09 2 C21 C22 CONECT C22 3 O09 O10 C23 CONECT O10 1 C22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C21 C25 C45 CONECT C25 3 C24 C26 C44 CONECT C26 4 C25 O11 C43 H261 CONECT O11 2 C26 C27 CONECT C27 3 O11 O12 C28 CONECT O12 1 C27 CONECT C28 4 C27 O13 C29 H281 CONECT O13 2 C28 HO11 CONECT C29 4 C28 N01 C37 H291 CONECT N01 3 C29 C30 HN01 CONECT C30 3 N01 O14 C31 CONECT O14 1 C30 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C34 C36 H351 CONECT C36 3 C31 C35 H361 CONECT C37 3 C29 C38 C42 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C40 C42 H411 CONECT C42 3 C37 C41 H421 CONECT C43 4 C01 C26 H431 H432 CONECT C44 4 C25 H441 H442 H443 CONECT C45 4 C01 C24 C46 C47 CONECT C46 4 C45 H461 H462 H463 CONECT C47 4 C45 H471 H472 H473 CONECT H011 1 O01 CONECT H021 1 C02 CONECT H051 1 C05 CONECT H061 1 C06 CONECT HC71 1 C07 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H071 1 O07 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H281 1 C28 CONECT HO11 1 O13 CONECT H291 1 C29 CONECT HN01 1 N01 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET TA1 113 HETNAM TA1 TAXOL FORMUL TA1 C47 H51 N1 O14 RESIDUE TA2 25 CONECT OH1 2 COH HOH1 CONECT COH 4 OH1 C CA HOH CONECT C 4 COH O H1 H2 CONECT O 2 C HO CONECT CA 4 COH N CG HA CONECT N 3 CA HN1 HN2 CONECT CG 3 CA CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT HOH1 1 OH1 CONECT HOH 1 COH CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET TA2 25 HETNAM TA2 (2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL FORMUL TA2 C9 H13 N1 O2 RESIDUE TA3 37 CONECT OP3 1 P CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P HO1P CONECT OP2 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C6 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C5M C6 H5 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 4 N1 N3 C5 H6 CONECT HO1P 1 OP1 CONECT HO2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET TA3 37 HETNAM TA3 (4S,5R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFU HETNAM 2 TA3 RANOSYL)-5-METHYL-1,3-DIAZABICYCLO[2.2.0]HEXAN-2-ONE FORMUL TA3 C10 H17 N2 O7 P1 RESIDUE TA4 31 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB NT1 HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD21 HD22 HD23 CONECT CD1 4 CG HD11 HD12 HD13 CONECT NT1 3 CA CT5 NT2 CONECT CT5 3 NT1 CT4 HT5 CONECT CT4 3 CT5 NT3 CT6 CONECT NT3 2 CT4 NT2 CONECT NT2 2 NT1 NT3 CONECT CT6 4 CT4 N HT61 HT62 CONECT N 3 CT6 H H2 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HT5 1 CT5 CONECT HT61 1 CT6 CONECT HT62 1 CT6 CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET TA4 31 HETNAM TA4 (S)-2-[4-(AMINOMETHYL)-1H-1,2,3-TRIAZOL-1-YL]-4-METHYLP HETNAM 2 TA4 ENTANOIC ACID FORMUL TA4 C9 H16 N4 O2 RESIDUE TA5 12 CONECT N 2 CA N2 CONECT CA 3 N CB C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB HG CONECT NT 2 C N2 CONECT C 3 CA NT H CONECT N2 3 N NT H2 CONECT H2 1 N2 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H 1 C CONECT HG 1 OG END HET TA5 12 HETNAM TA5 2H-1,2,3-TRIAZOL-4-YLMETHANOL FORMUL TA5 C3 H5 N3 O1 RESIDUE TA6 29 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H1 1 O1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 O2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET TA6 29 HETSYN TA6 6-O-PHOSPHONO-BETA-L-TAGATOFURANOSE HETNAM TA6 TAGATOSE-6-PHOSPHATE FORMUL TA6 C6 H13 O9 P1 RESIDUE TAA 58 CONECT P1 4 O1 O2 O3 C1 CONECT O1 2 P1 C10 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT C1 4 P1 C2 HC11 HC12 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C7 3 C2 C6 HC7 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C7 C5 HC6 CONECT N1 3 C5 C8 HN1 CONECT C8 3 N1 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 F1 F2 F3 CONECT F1 1 C9 CONECT F2 1 C9 CONECT F3 1 C9 CONECT C10 4 O1 C11 C15 H10 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C11 O5 H121 H122 CONECT O5 2 C12 HO5 CONECT N2 3 C11 C13 HN2 CONECT C13 4 N2 O6 C14 H13 CONECT O6 2 C13 HO6 CONECT C14 4 C13 CL1 CL2 H14 CONECT CL1 1 C14 CONECT CL2 1 C14 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N3 CONECT C19 3 C20 C18 H19 CONECT N3 3 C18 O7 O8 CONECT O7 1 N3 CONECT O8 1 N3 CONECT HO2 1 O2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC7 1 C7 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO5 1 O5 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT HO6 1 O6 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 END HET TAA 58 HETNAM TAA [4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC ACI HETNAM 2 TAA D MONO-[2-(2,2-DICHLORO-1-HYDROXY-ETHYLAMINO)-3-HYDROXY HETNAM 3 TAA -1-(4-NITRO-PHENYL)-PROPYL] ESTER FORMUL TAA C20 H21 Cl2 F3 N3 O8 P1 RESIDUE TAB 59 CONECT C1' 3 C2' C6' N8' CONECT C2' 3 C1' C3' CL8 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' C9' CONECT C6' 3 C1' C5' H6'1 CONECT CL8 1 C2' CONECT N8' 2 C1' N65 CONECT C9' 3 C5' C10 C15 CONECT C10 3 C9' C11 N17 CONECT C11 4 C10 C20 H111 H112 CONECT N17 2 C10 C14 CONECT C14 3 N17 N22 N15 CONECT N22 3 C14 HN21 HN22 CONECT N15 2 C14 C15 CONECT C15 3 C9' N15 N20 CONECT N20 3 C15 HN11 HN12 CONECT N18 3 C19 C21 N65 CONECT C19 4 N18 C27 H191 H192 CONECT C20 4 C11 H201 H202 H203 CONECT C21 4 N18 C22 H211 H212 CONECT C22 4 C21 O23 H221 H222 CONECT O23 2 C22 C24 CONECT C24 3 O23 C25 O26 CONECT C25 4 C24 H251 H252 H253 CONECT O26 1 C24 CONECT C27 3 C19 C28 C29 CONECT C28 3 C27 C32 H281 CONECT C29 3 C27 C30 H291 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C28 C31 H321 CONECT N65 2 N8' N18 CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN21 1 N22 CONECT HN22 1 N22 CONECT HN11 1 N20 CONECT HN12 1 N20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 END HET TAB 59 HETNAM TAB ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID- HETNAM 2 TAB 5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER FORMUL TAB C23 H26 Cl1 N7 O2 RESIDUE TAC 56 CONECT C1 3 O1 C2 C1C CONECT O1 1 C1 CONECT C2 3 C1 C21 C3 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C41 H4 CONECT N4 3 C4 C42 C43 CONECT C42 4 N4 H421 H422 H423 CONECT C43 4 N4 H431 H432 H433 CONECT C41 4 C4 C5 C1C H41 CONECT C5 4 C41 C51 H51A H52 CONECT C51 4 C5 C6 C1B H51 CONECT C6 4 C51 C62 O6 C61 CONECT C62 4 C6 H621 H622 H623 CONECT O6 2 C6 HO6 CONECT C61 3 C6 C7 C1A CONECT C7 3 C61 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C1A CONECT O10 2 C10 HO1 CONECT C1A 3 C61 C10 C11 CONECT C11 3 C1A O11 C1B CONECT O11 1 C11 CONECT C1B 3 C51 C11 C12 CONECT C12 3 C1B O12 C1C CONECT O12 2 C12 HO2 CONECT C1C 4 C1 C41 C12 O1C CONECT O1C 2 C1C HOC CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H41 1 C41 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT H51 1 C51 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO1 1 O10 CONECT HO2 1 O12 CONECT HOC 1 O1C END HET TAC 56 HETNAM TAC TETRACYCLINE FORMUL TAC C22 H24 N2 O8 RESIDUE TAD 70 CONECT PA 4 O1A O2A O5B C3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C3 4 PA PN H31 H32 CONECT PN 4 C3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HON2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C2N H1D CONECT C2N 3 C1D N3N S1N CONECT N3N 2 C2N C4N CONECT C4N 3 N3N C5N C6N CONECT C5N 3 C4N S1N H5N CONECT S1N 2 C2N C5N CONECT C6N 3 C4N O6N N6N CONECT O6N 1 C6N CONECT N6N 3 C6N H61N H62N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H31 1 C3 CONECT H32 1 C3 CONECT HON2 1 O2N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H5N 1 C5N CONECT H61N 1 N6N CONECT H62N 1 N6N END HET TAD 70 HETNAM TAD BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEO HETNAM 2 TAD TIDE FORMUL TAD C20 H27 N7 O13 P2 S1 RESIDUE TAF 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT F2' 1 C2' CONECT C2' 4 F2' C1' C3' H2' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO'3 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET TAF 36 HETNAM TAF 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE-5'-PHOSPHA HETNAM 2 TAF TE FORMUL TAF C10 H14 F1 N2 O8 P1 RESIDUE TAG 24 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET TAG 24 HETNAM TAG D-tagatose FORMUL TAG C6 H12 O6 RESIDUE TAL 36 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C6' C4' H1 CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 C7 CONECT C7 4 C6 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H4 CONECT H5' 1 O5' CONECT H1 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H3' 1 C3' CONECT H4 1 O3' END HET TAL 36 HETNAM TAL 9-(6-DEOXY-ALPHA-L-TALOFURANOSYL)-6-METHYLPURINE FORMUL TAL C12 H16 N4 O4 RESIDUE TAM 28 CONECT C 4 C1 C2 C3 N CONECT C1 4 C C4 H11 H12 CONECT C2 4 C C5 H21 H22 CONECT C3 4 C C6 H31 H32 CONECT C4 4 C1 O4 H41 H42 CONECT C5 4 C2 O5 H51 H52 CONECT C6 4 C3 O6 H61 H62 CONECT N 3 C HN1 HN2 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET TAM 28 HETNAM TAM TRIS(HYDROXYETHYL)AMINOMETHANE FORMUL TAM C7 H17 N1 O3 RESIDUE TAO 124 CONECT C53 4 O50 H531 H532 H533 CONECT O50 2 C53 C48 CONECT C48 4 O50 C42 C51 H48 CONECT C42 4 C48 C36 H421 H422 CONECT C36 4 C42 O43 O30 H36 CONECT O43 2 C36 C49 CONECT C49 4 O43 C52 C51 H49 CONECT C52 4 C49 H521 H522 H523 CONECT C51 4 C48 C49 O54 H51 CONECT O54 2 C51 C55 CONECT C55 3 O54 O57 C56 CONECT O57 1 C55 CONECT C56 4 C55 H561 H562 H563 CONECT O30 2 C36 C26 CONECT C26 4 O30 C31 C19 H26 CONECT C31 4 C26 C27 C37 H31 CONECT C27 3 C31 O32 O23 CONECT O32 1 C27 CONECT O23 2 C27 C17 CONECT C17 4 O23 C22 C12 H17 CONECT C22 4 C17 H221 H222 H223 CONECT C12 4 C17 C16 C9 H12 CONECT C16 4 C12 H161 H162 H163 CONECT C9 4 C12 O11 C4 H9 CONECT O11 2 C9 C15 CONECT C15 3 O11 O21 C20 CONECT O21 1 C15 CONECT C20 4 C15 H201 H202 H203 CONECT C4 4 C9 C2 C8 H4 CONECT C2 3 C4 O1 C3 CONECT O1 1 C2 CONECT C3 4 C2 O6 C5 C7 CONECT O6 2 C3 C5 CONECT C5 4 C3 O6 H51A H52 CONECT C7 4 C3 C10 H71 H72 CONECT C10 4 C7 C13 C14 H10 CONECT C13 4 C10 H131 H132 H133 CONECT C14 4 C10 O18 C19 H14 CONECT O18 2 C14 C24 CONECT C24 4 O18 O29 C28 H24 CONECT O29 2 C24 C35 CONECT C35 4 O29 C41 C40 H35 CONECT C41 4 C35 H411 H412 H413 CONECT C40 4 C35 C34 H401 H402 CONECT C34 4 C40 N39 C28 H34 CONECT N39 3 C34 C46 C47 CONECT C46 4 N39 H461 H462 H463 CONECT C47 4 N39 H471 H472 H473 CONECT C28 4 C24 C34 O33 H28 CONECT O33 2 C28 C38 CONECT C38 3 O33 O45 C44 CONECT O45 1 C38 CONECT C44 4 C38 H441 H442 H443 CONECT C19 4 C26 C14 C25 H19 CONECT C25 4 C19 H251 H252 H253 CONECT C8 4 C4 H81 H82 H83 CONECT C37 4 C31 H371 H372 H373 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H48 1 C48 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H36 1 C36 CONECT H49 1 C49 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H51 1 C51 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H9 1 C9 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H4 1 C4 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H35 1 C35 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H34 1 C34 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H28 1 C28 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H19 1 C19 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET TAO 124 HETSYN TAO (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12-[(4-O-ACETYL-2, HETSYN 2 TAO 6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL)OXY] HETSYN 3 TAO -14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA- HETSYN 4 TAO D-XYLO-HEXOPYRANOSYL]OXY}-5,7,8,11,13,15-HEXAMETHYL-4,1 HETSYN 5 TAO 0-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE HETNAM TAO TROLEANDOMYCIN FORMUL TAO C41 H67 N1 O15 RESIDUE TAP 76 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N S7N N7N CONECT S7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HOP2 1 O2X CONECT HOP3 1 O3X END HET TAP 76 HETSYN TAP TATP HETNAM TAP 7-THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE FORMUL TAP C21 H28 N7 O16 P3 S1 RESIDUE TAQ 22 CONECT C6 3 N4 C1 C5 CONECT N4 3 C6 H4N1 H4N2 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 H2N1 H2N2 CONECT N1 2 C8 C7 CONECT C7 3 N1 C4 NAA CONECT C4 3 C3 C7 C5 CONECT C5 3 C6 C4 H5 CONECT NAA 3 C7 HAA1 HAA2 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H5 1 C5 CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET TAQ 22 HETNAM TAQ 2,4,6-TRIAMINOQUINAZOLINE FORMUL TAQ C8 H9 N5 RESIDUE TAR 16 CONECT O1 1 C1 CONECT O11 2 C1 HO1 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 O41 CONECT O4 1 C4 CONECT O41 2 C4 HO4 CONECT HO1 1 O11 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O41 END HET TAR 16 HETNAM TAR D(-)-TARTARIC ACID FORMUL TAR C4 H6 O6 RESIDUE TAS 7 CONECT AS 3 O1 O2 O3 CONECT O1 2 AS H11 CONECT O2 2 AS H21 CONECT O3 2 AS H31 CONECT H11 1 O1 CONECT H21 1 O2 CONECT H31 1 O3 END HET TAS 7 HETNAM TAS TRIHYDROXYARSENITE(III) FORMUL TAS As1 H3 O3 RESIDUE TAT 47 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG HO1 CONECT O2G 1 PG CONECT O3G 2 PG HO3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HO2 CONECT O3B 2 PG PB CONECT PA 4 S1A O2A O3A O5' CONECT S1A 1 PA CONECT O2A 2 PA HO4 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT HO1 1 O1G CONECT HO2 1 O2B CONECT HO3 1 O3G CONECT HO4 1 O2A END HET TAT 47 HETNAM TAT ADENOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE FORMUL TAT C10 H16 N5 O12 P3 S1 RESIDUE TAU 14 CONECT C1 4 C2 N1 H1C1 H1C2 CONECT C2 4 C1 S H2C1 H2C2 CONECT N1 3 C1 H1N1 H1N2 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 2 S H2 CONECT O3 1 S CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2 1 O2 END HET TAU 14 HETNAM TAU 2-AMINOETHANESULFONIC ACID FORMUL TAU C2 H7 N1 O3 S1 RESIDUE TAV 72 CONECT C1 3 C2 C6 S18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C9 3 C3 C14 H9 CONECT C10 3 C4 C13 H10 CONECT C13 3 C10 C14 H13 CONECT C14 3 C9 C13 H14 CONECT S18 4 C1 O19 N20 O54 CONECT O19 1 S18 CONECT N20 3 S18 C23 H20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 N20 C22 C24 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 O51 CONECT C29 3 C24 N49 O50 CONECT S31 4 C45 O51 O52 O53 CONECT C32 3 C33 C37 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C41 CONECT C35 3 C34 C36 C42 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C41 3 C34 C46 H41 CONECT C42 3 C35 C45 H42 CONECT C45 3 S31 C42 C46 CONECT C46 3 C41 C45 H46 CONECT N49 3 C29 C56 C57 CONECT O50 1 C29 CONECT O51 2 C26 S31 CONECT O52 1 S31 CONECT O53 1 S31 CONECT O54 1 S18 CONECT C56 4 N49 H561 H562 H563 CONECT C57 4 N49 C61 C67 H57 CONECT C61 3 C57 O62 O63 CONECT O62 2 C61 H62 CONECT O63 1 C61 CONECT C64 3 O65 O66 C67 CONECT O65 2 C64 H65 CONECT O66 1 C64 CONECT C67 4 C57 C64 H671 H672 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H46 1 C46 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H57 1 C57 CONECT H62 1 O62 CONECT H65 1 O65 CONECT H671 1 C67 CONECT H672 1 C67 END HET TAV 72 HETSYN TAV (S)-2-{METHYL-[2-(NAPHTHALENE-2-SULFONYLAMINO)-5-(NAPHT HETSYN 2 TAV HALENE-2-SULFONYLOXY)-BENZOYL]-AMINO}-SUCCINIC ACID HETNAM TAV N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-NAPHTHY HETNAM 2 TAV LSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID FORMUL TAV C32 H26 N2 O10 S2 RESIDUE TAX 58 CONECT CA 4 CB C14 HA1 HA2 CONECT CB 4 CA HB1 HB2 HB3 CONECT OL 2 CA1 C1 CONECT CA1 4 OL CB1 HA11 HA12 CONECT CB1 4 CA1 NI HB11 HB12 CONECT C1 3 OL C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C6 3 C1 C5 H6 CONECT C4 3 C3 C5 C7 CONECT C7 3 C4 C8 C14 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 CA C7 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT NI 4 CB1 C21 C22 HI CONECT C21 4 NI H211 H212 H213 CONECT C22 4 NI H221 H222 H223 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HI 1 NI CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET TAX 58 HETSYN TAX CIS FORM OF TAMOXIFEN HETNAM TAX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHY HETNAM 2 TAX LETHANAMINIUM FORMUL TAX C26 H30 N1 O1 1+ RESIDUE TAZ 32 CONECT S1 4 C2 C5 O12 O13 CONECT C2 4 S1 C3 C20 C14 CONECT C3 4 C2 C9 N4 HC3 CONECT C5 4 S1 C6 N4 HC51 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 3 C6 N4 O8 CONECT C9 3 C3 O10 O11 CONECT N4 3 C3 C5 C7 CONECT C20 4 C2 H201 H202 H203 CONECT C14 4 C2 N15 H141 H142 CONECT C19 3 C18 N17 H191 CONECT C18 3 C19 N15 H181 CONECT N15 3 C14 C18 N16 CONECT N16 2 N15 N17 CONECT N17 2 C19 N16 CONECT O12 1 S1 CONECT O13 1 S1 CONECT O8 1 C7 CONECT O10 1 C9 CONECT O11 2 C9 H11 CONECT HC3 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 C19 CONECT H181 1 C18 CONECT H11 1 O11 END HET TAZ 32 HETNAM TAZ TAZOBACTAM FORMUL TAZ C10 H12 N4 O5 S1 RESIDUE TB 1 END HET TB 1 HETNAM TB TERBIUM(III) ION FORMUL TB Tb1 3+ RESIDUE TB1 30 CONECT C2 3 C5 C1 H2 CONECT C5 3 C2 C8 H5 CONECT C8 3 C5 C6 H8 CONECT C6 3 C8 C3 H6 CONECT C3 3 C6 C1 H3 CONECT C1 3 C2 C3 C4 CONECT C4 4 C1 O2 H41 H42 CONECT O2 2 C4 C11 CONECT C11 4 O2 C9 C7 H11 CONECT C9 3 C11 O5 O1 CONECT O5 2 C9 HO5 CONECT O1 1 C9 CONECT C7 4 C11 C10 N H7 CONECT C10 3 C7 O4 O3 CONECT O4 1 C10 CONECT O3 2 C10 HO3 CONECT N 3 C7 HN1 HN2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C11 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT HO3 1 O3 CONECT HN1 1 N CONECT HN2 1 N END HET TB1 30 HETSYN TB1 D,L-THREO-BENZYLOXYASPARTATE HETNAM TB1 (3S)-3-(BENZYLOXY)-L-ASPARTIC ACID FORMUL TB1 C11 H13 N1 O5 RESIDUE TB9 41 CONECT N1 3 C1A C2 HN1 CONECT C1A 3 N1 C3A C10 CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C3A C4 CONECT C3A 3 C1A N3 C7A CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 N6 C11 H5 CONECT N6 3 C5 C7 C12 CONECT C7 4 N6 C7A H71 H72 CONECT C7A 3 C3A C7 C8 CONECT C8 3 C7A C9 H8 CONECT CL9 1 C9 CONECT C9 3 C8 CL9 C10 CONECT C10 3 C1A C9 H10 CONECT C11 4 C5 H111 H112 H113 CONECT C12 4 N6 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET TB9 41 HETNAM TB9 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA HETNAM 2 TB9 HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TB9 C16 H20 Cl1 N3 S1 RESIDUE TBA 53 CONECT N1 4 C11 C21 C31 C41 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C21 4 N1 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C31 4 N1 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C41 4 N1 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET TBA 53 HETNAM TBA TETRABUTYLAMMONIUM ION FORMUL TBA C16 H36 N1 1+ RESIDUE TBC 37 CONECT C10 4 C9 C1A H101 H102 CONECT C2A 3 C2B C1 C12 CONECT C2B 3 C2A C3A C2C CONECT C9 4 C10 C8 O9 H9 CONECT C11 3 C12 C1B H11 CONECT C1 3 C2A C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C2B C3 C4 CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C5A H5 CONECT C5A 3 C5 C2C C6 CONECT C2C 3 C2B C5A C1B CONECT C12 3 C2A C11 H12 CONECT C1B 3 C11 C2C C1A CONECT C6 3 C5A C6A H6 CONECT C6A 3 C6 C1A C7 CONECT C1A 3 C10 C1B C6A CONECT C7 4 C6A C8 H72 H71 CONECT C8 4 C9 C7 H81 H82 CONECT O9 2 C9 HO9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 END HET TBC 37 HETNAM TBC (9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE FORMUL TBC C20 H16 O1 RESIDUE TBD 44 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 2 PB H1BO CONECT O2B 2 PB H2BO CONECT O3B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A B1A O2A O5' CONECT B1A 4 PA H1B H2B H3B CONECT O2A 2 PA H2AO CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1'C CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 HC6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 HCA1 HCA2 HCA3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3'C CONECT O3' 2 C3' H3'O CONECT H1BO 1 O1B CONECT H2BO 1 O2B CONECT H1B 1 B1A CONECT H2B 1 B1A CONECT H3B 1 B1A CONECT H2AO 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H1'C 1 C1' CONECT HC6 1 C6 CONECT HN3 1 N3 CONECT HCA1 1 C5A CONECT HCA2 1 C5A CONECT HCA3 1 C5A CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'C 1 C3' CONECT H3'O 1 O3' END HET TBD 44 HETNAM TBD 2*-DEOXY-THYMIDINE-5*-ALPHA BORANO DIPHOSPHATE (ISOMER HETNAM 2 TBD RP) FORMUL TBD C10 H19 B1 N2 O10 P2 RESIDUE TBE 34 CONECT S1 4 O12 O13 C2 HS1 CONECT O12 1 S1 CONECT O13 1 S1 CONECT C2 4 S1 C3 C20 C14 CONECT C3 4 C2 N4 C9 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C20 4 C2 H201 H202 H203 CONECT C14 4 C2 N15 H141 H142 CONECT N15 3 C14 N16 C19 CONECT N16 2 N15 N17 CONECT N17 2 N16 C18 CONECT C18 3 N17 C19 H18 CONECT C19 3 N15 C18 H19 CONECT C9 3 C3 O10 O11 CONECT O10 2 C9 H10 CONECT O11 1 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H10 1 O10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HS1 1 S1 END HET TBE 34 HETNAM TBE TAZOBACTAM INTERMEDIATE FORMUL TBE C10 H14 N4 O5 S1 RESIDUE TBF 17 CONECT C 3 O1 O H CONECT O1 1 C CONECT O 2 C C' CONECT C' 4 O C1 C2 C3 CONECT C1 4 C' H11 H12 H13 CONECT C2 4 C' H21 H22 H23 CONECT C3 4 C' H31 H32 H33 CONECT H 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET TBF 17 HETSYN TBF TERTIARY BUTOXY CARBONYL HETNAM TBF TERT-BUTYL FORMATE FORMUL TBF C5 H10 O2 RESIDUE TBG 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HXT 1 OXT END HET TBG 22 HETNAM TBG T-BUTYL GLYCINE FORMUL TBG C6 H13 N1 O2 RESIDUE TBH 90 CONECT O43 1 C27 CONECT C27 3 O43 O42 C6 CONECT O42 2 C27 H421 CONECT C6 3 C27 C5 C1 CONECT C5 3 C6 C4 H51 CONECT C1 3 C6 O9 C2 CONECT O9 2 C1 C23 CONECT C23 4 O9 C24 H231 H232 CONECT C24 3 C23 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 H261 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C11 N10 H81 CONECT C11 4 C8 N13 O14 H111 CONECT N13 3 C11 C15 H131 CONECT C15 4 N13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O14 2 C11 H141 CONECT N10 3 C8 C12 H101 CONECT C12 4 N10 O20 C21 H121 CONECT O20 2 C12 H201 CONECT C21 4 C12 N22 C28 H211 CONECT N22 3 C21 C35 H221 CONECT C35 4 N22 O36 O37 H351 CONECT O36 2 C35 H361 CONECT O37 2 C35 C38 CONECT C38 4 O37 C40 C39 C41 CONECT C40 4 C38 H401 H402 H403 CONECT C39 4 C38 H391 H392 H393 CONECT C41 4 C38 H411 H412 H413 CONECT C28 4 C21 C29 H281 H282 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C29 C33 H341 CONECT H421 1 O42 CONECT H51 1 C5 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 O26 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H111 1 C11 CONECT H131 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H141 1 O14 CONECT H101 1 N10 CONECT H121 1 C12 CONECT H201 1 O20 CONECT H211 1 C21 CONECT H221 1 N22 CONECT H351 1 C35 CONECT H361 1 O36 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 END HET TBH 90 HETSYN TBH PNU177836 HETNAM TBH 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY- HETNAM 2 TBH 3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2 HETNAM 3 TBH -CARBOXYMETHOXY-BENZOIC ACID FORMUL TBH C31 H47 N3 O9 RESIDUE TBI 34 CONECT C18 3 C19 N15 H18 CONECT C19 3 C18 N17 H19 CONECT N17 2 C19 N16 CONECT N16 2 N17 N15 CONECT N15 3 C18 N16 C14 CONECT C14 4 N15 C2 H141 H142 CONECT C2 4 C14 S1 C20 C3 CONECT S1 4 C2 O12 O13 HS1 CONECT O12 1 S1 CONECT O13 1 S1 CONECT C20 4 C2 H201 H202 H203 CONECT C3 4 C2 C9 N4 H3 CONECT C9 3 C3 O11 O10 CONECT O11 1 C9 CONECT O10 2 C9 H10 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H77 CONECT O8 1 C7 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3 1 C3 CONECT H10 1 O10 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H77 1 C7 CONECT HS1 1 S1 END HET TBI 34 HETNAM TBI TAZOBACTAM TRANS-ENAMINE INTERMEDIATE FORMUL TBI C10 H14 N4 O5 S1 RESIDUE TBM 36 CONECT N 3 CT CN CA CONECT CT 4 N HCT1 HCT2 HCT3 CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 CE HD22 HD23 CONECT CE 3 CD2 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ HH1 HH2 HH3 CONECT HCT1 1 CT CONECT HCT2 1 CT CONECT HCT3 1 CT CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE 1 CE CONECT HZ 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET TBM 36 HETNAM TBM 4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE FORMUL TBM C11 H21 N1 O3 RESIDUE TBN 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H8 CONECT C7 3 C8 C5 H7 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 HN61 HN62 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET TBN 33 HETSYN TBN 7-DEAZAADENOSINE HETNAM TBN '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETH HETNAM 2 TBN YL-TETRAHYDRO-FURAN-3,4-DIOL FORMUL TBN C11 H14 N4 O4 RESIDUE TBO 41 CONECT N1 3 C1A C2 HN1 CONECT C1A 3 N1 C3A C10 CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C3A C4 CONECT C3A 3 C1A N3 C7A CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 N6 C11 H5 CONECT N6 3 C5 C7 C12 CONECT C7 4 N6 C7A H71 H72 CONECT C7A 3 C3A C7 C8 CONECT C8 3 C7A CL8 C9 CONECT CL8 1 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1A C9 H10 CONECT C11 4 C5 H111 H112 H113 CONECT C12 4 N6 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET TBO 41 HETSYN TBO TBO 8; TIBO R86183 HETNAM TBO 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA HETNAM 2 TBO HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TBO C16 H20 Cl1 N3 S1 RESIDUE TBP 13 CONECT O1 2 C1 H1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 BR2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 BR6 CONECT BR2 1 C2 CONECT BR4 1 C4 CONECT BR6 1 C6 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 END HET TBP 13 HETNAM TBP 2,4,6-TRIBROMOPHENOL FORMUL TBP C6 H3 Br3 O1 RESIDUE TBR 18 CONECT BR1 2 TA1 TA2 CONECT BR2 2 TA1 TA3 CONECT BR3 2 TA1 TA5 CONECT BR4 2 TA1 TA6 CONECT BR5 2 TA2 TA3 CONECT BR6 1 TA5 CONECT BR7 2 TA4 TA5 CONECT BR8 2 TA4 TA6 CONECT BR9 2 TA2 TA4 CONECT BRA 2 TA2 TA4 CONECT BRB 2 TA5 TA6 CONECT BRC 2 TA2 TA6 END HET TBR 18 HETNAM TBR HEXATANTALUM DODECABROMIDE FORMUL TBR Br12 Ta6 RESIDUE TBS 14 CONECT C1 3 C2 C4 BR11 CONECT C2 3 C1 C3 BR12 CONECT C3 3 C2 C7 BR13 CONECT C4 3 C1 C6 BR10 CONECT N5 3 C6 N9 H51 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 2 C7 N9 CONECT N9 2 N5 N8 CONECT BR10 1 C4 CONECT BR11 1 C1 CONECT BR12 1 C2 CONECT BR13 1 C3 CONECT H51 1 N5 END HET TBS 14 HETSYN TBS TETRABROMO-2-BENZOTRIAZOLE HETNAM TBS 4,5,6,7-TETRABROMOBENZOTRIAZOLE FORMUL TBS C6 H1 Br4 N3 RESIDUE TBT 37 CONECT C4C 4 C9C C4A H4C1 H4C2 CONECT C9C 4 C4C O3 C8B H9C CONECT O3 2 C9C H3 CONECT C8B 4 C9C O2 C3B H8B CONECT O2 2 C8B HO2 CONECT C3B 4 C8B O1 C3A H3B CONECT O1 2 C3B H1 CONECT C3A 3 C3B C4A C10 CONECT C2A 3 C1A C5B H2A CONECT C4A 3 C4C C3A C5A CONECT C1A 3 C2A C11 H1A CONECT C5A 3 C4A C4B H5A CONECT C4B 3 C5A C9B C11 CONECT C6A 3 C7A C5B H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C9A H8A CONECT C5B 3 C2A C6A C9B CONECT C9B 3 C4B C5B C9A CONECT C11 3 C1A C4B C10 CONECT C9A 3 C8A C9B H9A CONECT C10 3 C3A C11 H10 CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H9C 1 C9C CONECT H3 1 O3 CONECT H8B 1 C8B CONECT HO2 1 O2 CONECT H3B 1 C3B CONECT H1 1 O1 CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H10 1 C10 END HET TBT 37 HETNAM TBT 8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRACENE-8,9,10-TRIOL FORMUL TBT C18 H16 O3 RESIDUE TBU 15 CONECT O 2 C HO CONECT C 4 O C1 C2 C3 CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT C3 4 C H31 H32 H33 CONECT HO 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET TBU 15 HETSYN TBU 2-METHYL-2-PROPANOL HETNAM TBU TERTIARY-BUTYL ALCOHOL FORMUL TBU C4 H10 O1 RESIDUE TBZ 70 CONECT N1 4 C1 HN11 HN12 HN13 CONECT C1 4 N1 C2 C4 H1 CONECT C2 4 C1 N2 H21 H22 CONECT N2 3 C2 C3 C5 CONECT C3 4 N2 C4 H31A H32 CONECT C4 4 C1 C3 H41 H42 CONECT C5 3 N2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N3 CONECT C8 3 C7 C9 N4 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N3 3 C7 C11 HN3 CONECT C11 3 N3 N4 C12 CONECT N4 2 C8 C11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N5 CONECT C15 3 C14 C16 N6 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N5 3 C14 C18 HN5 CONECT C18 3 N5 N6 C19 CONECT N6 2 C15 C18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N7 CONECT C22 3 C21 C23 N8 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N7 3 C21 C25 HN7 CONECT C25 3 N7 N8 C26 CONECT N8 2 C22 C25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O1 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT O1 2 C29 C32 CONECT C32 4 O1 H321 H322 H323 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN7 1 N7 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET TBZ 70 HETSYN TBZ TRIBIZ; TRIS(BENZIMIDAZOLE) DERIVATIVE HETNAM TBZ 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2 HETNAM 2 TBZ ',5''-TRI-BENZIMIDAZOLE FORMUL TBZ C32 H29 N8 O1 1+ RESIDUE TC1 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C4' C1' CONECT N1 3 C1' C2 C14 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C13 N5 CONECT C6 3 N5 C11 C7 CONECT C14 3 N1 C13 H14 CONECT C13 3 C4 C14 S12 CONECT N5 3 C4 C6 H5 CONECT C11 3 C6 S12 C10 CONECT S12 2 C13 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H14 1 C14 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET TC1 43 HETNAM TC1 3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3-DI HETNAM 2 TC1 AZA-PHENOTHIAZINE FORMUL TC1 C15 H16 N3 O7 P1 S1 RESIDUE TC4 61 CONECT C1 4 C2 P1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C6 O2 H51 H52 CONECT C6 4 C5 C12 O3 H6 CONECT C7 3 N1 O3 O4 CONECT C8 4 C9 N1 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C6 O5 H121 H122 CONECT C13 3 N2 O5 O6 CONECT C14 4 C15 N2 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT N1 3 C7 C8 H1 CONECT N2 3 C13 C14 H2 CONECT O1 1 P1 CONECT O2 2 C5 P1 CONECT O3 2 C6 C7 CONECT O4 1 C7 CONECT O5 2 C12 C13 CONECT O6 1 C13 CONECT P1 4 C1 O1 O2 HP1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HP1 1 P1 END HET TC4 61 HETNAM TC4 BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL HETNAM 2 TC4 ESTER GROUP FORMUL TC4 C17 H35 N2 O6 P1 RESIDUE TC7 13 CONECT C1 3 C2 C6 CL5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL3 CONECT CL1 1 C4 CONECT CL3 1 C6 CONECT O1 2 C3 H1 CONECT CL5 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 O1 END HET TC7 13 HETNAM TC7 2,4,5-trichlorophenol FORMUL TC7 C6 H3 Cl3 O1 RESIDUE TCA 19 CONECT C1 3 O OXT C2 CONECT O 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C31 H3 CONECT C31 3 C3 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT H3 1 C3 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET TCA 19 HETNAM TCA PHENYLETHYLENECARBOXYLIC ACID FORMUL TCA C9 H8 O2 RESIDUE TCB 45 CONECT C1 4 C2 O5 S4' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' S4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT S4' 2 C1 C4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET TCB 45 HETNAM TCB THIOCELLOBIOSE FORMUL TCB C12 H22 O10 S1 RESIDUE TCC 25 CONECT C12 3 C11 C7 H12C CONECT C11 3 C12 CL2 C10 CONECT CL2 1 C11 CONECT C10 3 C11 C9 H10C CONECT C9 3 C10 CL1 C8 CONECT CL1 1 C9 CONECT C8 3 C9 N1 C7 CONECT N1 3 C8 C4 HN1 CONECT C4 3 N1 C5 C3 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C1 HC6 CONECT C1 3 C6 C2 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C4 C2 O1 CONECT O1 2 C3 HO1 CONECT C7 3 C12 C8 HC7 CONECT H12C 1 C12 CONECT H10C 1 C10 CONECT HN1 1 N1 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO1 1 O1 CONECT HC7 1 C7 END HET TCC 25 HETNAM TCC 2-(2,4-DICHLORO-PHENYLAMINO)-PHENOL FORMUL TCC C12 H9 Cl2 N1 O1 RESIDUE TCD 32 CONECT C1 3 O21 C2 C6 CONECT O21 2 C1 C22 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O31 C5 CONECT O31 2 C4 C32 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C22 3 O21 N23 C27 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C24 CL25 C26 CONECT CL25 1 C25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 CL27 CONECT CL27 1 C27 CONECT C32 3 O31 N33 C37 CONECT N33 2 C32 C34 CONECT C34 3 N33 C35 H34 CONECT C35 3 C34 CL35 C36 CONECT CL35 1 C35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 CL37 CONECT CL37 1 C37 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H34 1 C34 CONECT H36 1 C36 END HET TCD 32 HETNAM TCD 3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOX HETNAM 2 TCD Y}PYRIDINE FORMUL TCD C16 H8 Cl4 N2 O2 RESIDUE TCH 80 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO2 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 N24 O24 CONECT N24 3 C24 C25 HN4 CONECT O24 1 C24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 S26 H261 H262 CONECT S26 4 C26 O1S O2S O3S CONECT O1S 1 S26 CONECT O2S 1 S26 CONECT O3S 2 S26 HOS CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO2 1 O12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN4 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HOS 1 O3S END HET TCH 80 HETNAM TCH TAUROCHOLIC ACID FORMUL TCH C26 H45 N1 O7 S1 RESIDUE TCK 42 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C7 H6 CONECT C7 3 C5 C6 S CONECT S 4 C7 OS1 OS2 N CONECT OS1 1 S CONECT OS2 1 S CONECT N 3 S CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O C8 CONECT O 1 C CONECT C8 4 C H81 H82 H83 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HNZ1 HNZ2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT HA 1 CA CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ END HET TCK 42 HETNAM TCK N-TOSYL-L-LYSINYL METHYL KETONE FORMUL TCK C14 H22 N2 O3 S1 RESIDUE TCL 24 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 CL14 CONECT C6 3 C1 C5 O17 CONECT C5 3 C6 C4 O7 CONECT C4 3 C5 C3 H41 CONECT C3 3 C2 C4 H31 CONECT C11 3 C10 C12 CL15 CONECT C10 3 C11 C9 H101 CONECT C9 3 C10 C8 CL16 CONECT C8 3 C9 C13 O7 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT O7 2 C5 C8 CONECT CL14 1 C2 CONECT CL15 1 C11 CONECT CL16 1 C9 CONECT O17 2 C6 H171 CONECT H11 1 C1 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H171 1 O17 END HET TCL 24 HETNAM TCL TRICLOSAN FORMUL TCL C12 H7 Cl3 O2 RESIDUE TCM 27 CONECT C1 4 C2 C6 C7 C10 CONECT C2 3 C1 C3 S2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C1 H101 H102 H103 CONECT S2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET TCM 27 HETNAM TCM THIOCAMPHOR FORMUL TCM C10 H16 S1 RESIDUE TCN 9 CONECT NI 4 C1 C2 C3 C4 CONECT C1 2 NI N1 CONECT N1 1 C1 CONECT C2 2 NI N2 CONECT N2 1 C2 CONECT C3 2 NI N3 CONECT N3 1 C3 CONECT C4 2 NI N4 CONECT N4 1 C4 END HET TCN 9 HETNAM TCN TETRACYANONICKELATE ION FORMUL TCN C4 N4 Ni1 2- RESIDUE TCO 40 CONECT N 3 CA C1 HN CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CG2 4 CD2 CB HG21 HG22 CONECT CD2 4 CG2 CE HD21 HD22 CONECT CE 4 CD2 CD1 HE1 HE2 CONECT CD1 4 CE CG1 HD11 HD12 CONECT CG1 4 CD1 CB HG11 HG12 CONECT CB 4 CA CG2 CG1 HB CONECT C1 3 N O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C3 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 O2 C4 C6 C5 CONECT C6 4 C3 H61 H62 H63 CONECT C5 4 C3 H51 H52 H53 CONECT HN 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB 1 CB CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET TCO 40 HETNAM TCO TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE FORMUL TCO C13 H23 N1 O3 RESIDUE TCP 34 CONECT CP 4 O5' HP1 HP2 HP3 CONECT O5' 2 CP C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HP1 1 CP CONECT HP2 1 CP CONECT HP3 1 CP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET TCP 34 HETNAM TCP 5'-METHYLTHYMIDINE FORMUL TCP C11 H16 N2 O5 RESIDUE TCQ 42 CONECT N1 3 C1 HN1 HN2 CONECT C1 4 N1 C2 C3 HA CONECT C2 3 C1 O1 OXT CONECT O1 1 C2 CONECT C3 4 C1 C4 HB1 HB2 CONECT C4 3 C3 C5 C18 CONECT C5 3 C4 O3 C6 CONECT O3 1 C5 CONECT C6 3 C5 C7 HQ3 CONECT C7 3 C6 O4 C8 CONECT O4 2 C7 H4 CONECT C8 3 C7 N2 C18 CONECT N2 3 C8 C9 HQ5 CONECT C9 4 N2 C10 C11 HA1 CONECT C10 4 C9 C11 HT21 HT22 CONECT C11 4 C9 C10 C12 HA3 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 HT5 CONECT C14 3 C13 C15 HT6 CONECT C15 3 C14 C16 HT7 CONECT C16 3 C15 C17 HT8 CONECT C17 3 C12 C16 HT9 CONECT C18 3 C4 C8 HQ6 CONECT OXT 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HA 1 C1 CONECT HB1 1 C3 CONECT HB2 1 C3 CONECT HQ3 1 C6 CONECT H4 1 O4 CONECT HQ5 1 N2 CONECT HA1 1 C9 CONECT HT21 1 C10 CONECT HT22 1 C10 CONECT HA3 1 C11 CONECT HT5 1 C13 CONECT HT6 1 C14 CONECT HT7 1 C15 CONECT HT8 1 C16 CONECT HT9 1 C17 CONECT HQ6 1 C18 END HET TCQ 42 HETNAM TCQ 3-((3E)-4-(HYDROXYMETHYL)-6-OXO-3-{[(1S,2R)-2-PHENYLCYC HETNAM 2 TCQ LOPROPYL]IMINO}CYCLOHEXA-1,4-DIEN-1-YL)ALANINE FORMUL TCQ C18 H18 N2 O4 RESIDUE TCR 28 CONECT N 3 CA C9 HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 C9 CONECT NE1 3 CE2 CD1 HNE CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C9 4 N CD1 H91 H92 CONECT C 3 CA O2 O1 CONECT O2 2 C HO2 CONECT O1 1 C CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE3 1 CE3 CONECT HNE 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 END HET TCR 28 HETNAM TCR CYCLOMETHYLTRYPTOPHAN FORMUL TCR C12 H12 N2 O2 RESIDUE TCT 31 CONECT C16 3 C15 C11 H16C CONECT C15 3 C16 C14 H15C CONECT C14 3 C15 C13 O2 CONECT C13 3 C14 C12 H13C CONECT C12 3 C13 C11 C7 CONECT C11 3 C16 C12 C10 CONECT C10 3 C11 C9 H10C CONECT C9 3 C10 O3 C8 CONECT O3 2 C9 HO3 CONECT C8 3 C9 C7 HC8 CONECT C7 3 C12 C8 HC7 CONECT O2 2 C14 C3 CONECT C3 3 O2 C4 C2 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 CL1 C1 CONECT CL1 1 C6 CONECT C1 3 C6 C2 HC1 CONECT C2 3 C3 C1 O1 CONECT O1 2 C2 HO1 CONECT H16C 1 C16 CONECT H15C 1 C15 CONECT H13C 1 C13 CONECT H10C 1 C10 CONECT HO3 1 O3 CONECT HC8 1 C8 CONECT HC7 1 C7 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC1 1 C1 CONECT HO1 1 O1 END HET TCT 31 HETNAM TCT 6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL FORMUL TCT C16 H11 Cl1 O3 RESIDUE TCZ 12 CONECT C1 3 C2 C6 CL1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL5 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C1 CONECT CL3 1 C3 CONECT CL5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 END HET TCZ 12 HETNAM TCZ 1,3,5-TRICHLORO-BENZENE FORMUL TCZ C6 H3 Cl3 RESIDUE TDA 41 CONECT O21 2 C21 H21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 H232 H231 CONECT C24 4 C23 C25 H242 H241 CONECT C25 4 C24 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 H282 H281 CONECT C29 4 C28 C30 H292 H291 CONECT C30 4 C29 C31 H302 H301 CONECT C31 4 C30 C32 H312 H311 CONECT C32 4 C31 C33 H322 H321 CONECT C33 4 C32 H333 H332 H331 CONECT H21 1 O21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H333 1 C33 CONECT H332 1 C33 CONECT H331 1 C33 END HET TDA 41 HETNAM TDA N-TRIDECANOIC ACID FORMUL TDA C13 H26 O2 RESIDUE TDB 30 CONECT S1 2 C7 C14 CONECT C7 3 S1 C8 C12 CONECT C8 4 C7 H81 H82 H83 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 B1 CONECT C14 3 S1 C13 C2 CONECT C2 3 C14 N2 H2 CONECT N2 2 C2 N1 CONECT N1 3 N2 B1 S15 CONECT B1 3 C13 N1 O1 CONECT O1 2 B1 HO1 CONECT S15 4 N1 O15 O16 C15 CONECT O15 1 S15 CONECT O16 1 S15 CONECT C15 4 S15 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H12 1 C12 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET TDB 30 HETNAM TDB 6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]D HETNAM 2 TDB IAZABORININ-1-OL FORMUL TDB C9 H13 B1 N2 O3 S2 RESIDUE TDE 59 CONECT C2 3 O8 C3 N1 CONECT O8 1 C2 CONECT C3 4 C2 C4 N9 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 O7 H6 CONECT C7 4 C6 N1 H71 H72 CONECT N1 3 C2 C7 HN1 CONECT O7 2 C6 HO7 CONECT N9 3 C3 C10 HN9 CONECT C10 3 N9 C12 O11 CONECT C12 4 C10 O21 C13 H12 CONECT O21 2 C12 C25 CONECT C25 4 O21 H251 H252 H253 CONECT C13 4 C12 O22 C14 H13 CONECT O22 2 C13 H22 CONECT C14 4 C13 O23 C15 H14 CONECT O23 2 C14 H23 CONECT C15 4 C14 O24 C16 H15 CONECT O24 2 C15 H24 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C21 C20 C19 CONECT C21 4 C18 H211 H212 H213 CONECT C20 4 C18 H201 H202 H203 CONECT C19 4 C18 H191 H192 H193 CONECT O11 1 C10 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT HO7 1 O7 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H13 1 C13 CONECT H22 1 O22 CONECT H14 1 C14 CONECT H23 1 O23 CONECT H15 1 C15 CONECT H24 1 O24 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TDE 59 HETNAM TDE (E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETH HETNAM 2 TDE YL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-AZEPAN-3-Y HETNAM 3 TDE L)-AMIDE FORMUL TDE C18 H32 N2 O7 RESIDUE TDG 45 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 S1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' END HET TDG 45 HETNAM TDG THIODIGALACTOSIDE FORMUL TDG C12 H22 O10 S1 RESIDUE TDI 39 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 C9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N6 N1 CONECT CS5 4 S HS51 HS52 HS53 CONECT S 2 CS5 C5' CONECT C5' 4 S C4' H5'1 H5'2 CONECT C4' 4 C5' C1' C3' H4' CONECT C1' 4 C4' N1' H1'1 H1'2 CONECT N1' 3 C1' C10 C2' CONECT C10 4 N1' C9 H101 H102 CONECT C9 3 C4 C10 C8 CONECT C8 3 C9 N7 H8 CONECT N7 3 C5 C8 HN7 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H2 1 C2 CONECT HS51 1 CS5 CONECT HS52 1 CS5 CONECT HS53 1 CS5 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET TDI 39 HETSYN TDI (3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METH HETSYN 2 TDI YLTHIOMETHYL)PYRROLIDINE HETNAM TDI (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)MET HETNAM 2 TDI HYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL FORMUL TDI C13 H19 N5 O1 S1 RESIDUE TDK 60 CONECT O2B 2 PB H2B CONECT PB 4 O2B O3B O1B O3A CONECT O3B 2 PB H3B CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O7 CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C4 3 C5 CM4 N3 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT N3 3 C4 C2 C7' CONECT C2 3 S1 N3 CMA CONECT CMA 4 C2 OM1 CMB PC CONECT OM1 2 CMA HM1 CONECT CMB 4 CMA HMB1 HMB2 HMB3 CONECT PC 4 CMA OM3 OM2 OM4 CONECT OM3 2 PC HM3 CONECT OM2 2 PC CMC CONECT CMC 4 OM2 HMC1 HMC2 HMC3 CONECT OM4 1 PC CONECT C7' 4 N3 C5' H7'1 H7'2 CONECT C5' 3 C7' C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H2A 1 O2A CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HM1 1 OM1 CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HM3 1 OM3 CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET TDK 60 HETSYN TDK 2-PHOSPHONOLACTYLTHIAMIN DIPHOSPHATE HETNAM TDK 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HY HETNAM 2 TDK DROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2-{[( HETNAM 3 TDK S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL- HETNAM 4 TDK 1,3-THIAZOL-3-IUM FORMUL TDK C15 H26 N4 O11 P3 S1 1+ RESIDUE TDL 55 CONECT O1B 1 PB CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O7 CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C4 3 C5 CM4 N3 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT N3 3 C4 C2 C7' CONECT C2 3 S1 N3 CLA CONECT CLA 4 C2 OL1 CLB CLC CONECT OL1 2 CLA HL1 CONECT CLB 4 CLA HLB1 HLB2 HLB3 CONECT CLC 3 CLA OL2 OL3 CONECT OL2 2 CLC HL2 CONECT OL3 1 CLC CONECT C7' 4 N3 C5' H7'1 H7'2 CONECT C5' 3 C7' C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H2A 1 O2A CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HL1 1 OL1 CONECT HLB1 1 CLB CONECT HLB2 1 CLB CONECT HLB3 1 CLB CONECT HL2 1 OL2 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET TDL 55 HETSYN TDL 2-LACTYLTHIAMIN DIPHOSPHATE HETNAM TDL 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY HETNAM 2 TDL -1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL HETNAM 3 TDL ]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM FORMUL TDL C15 H23 N4 O10 P2 S1 1+ RESIDUE TDM 51 CONECT O1A 1 PA CONECT PA 4 O1A O2A O3A O7 CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT O1B 1 PB CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C2 3 S1 C27 N3 CONECT C27 3 C2 C29 O28 CONECT C29 4 C27 H291 H292 H293 CONECT O28 2 C27 H28 CONECT N3 3 C2 C4 C7' CONECT C4 3 C5 N3 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C7' 4 N3 C5' H7'1 H7'2 CONECT C5' 3 C7' C4' C6' CONECT C4' 3 C5' N4' N3' CONECT N4' 3 C4' H4'1 H4'2 CONECT N3' 2 C4' C2' CONECT C2' 3 N3' CM2 N1' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N1' 2 C2' C6' CONECT C6' 3 C5' N1' H6' CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H28 1 O28 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6' 1 C6' END HET TDM 51 HETSYN TDM 2-HYDROXYETHYLTHIAMIN DIPHOSPHATE HETNAM TDM 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1 HETNAM 2 TDM -HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5- HETNAM 3 TDM YL]ETHYL TRIHYDROGEN DIPHOSPHATE FORMUL TDM C14 H22 N4 O8 P2 S1 RESIDUE TDO 59 CONECT O4P 1 P2 CONECT P2 4 O4P O3P O1 OPP CONECT O3P 2 P2 H3PO CONECT O1 2 P2 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2PO CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HC CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N11 H1' CONECT N11 3 C1' C21 C61 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H31 CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C61 3 N11 C51 H61 CONECT H3PO 1 O3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H2PO 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H31 1 N31 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H61 1 C61 END HET TDO 59 HETNAM TDO DTDP-4-KETO-L-RHAMNOSE FORMUL TDO C16 H24 N2 O15 P2 RESIDUE TDP 44 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C35 CONECT C6' 3 N1' C5' H6' CONECT C35 4 C5' N3 H351 H352 CONECT N3 3 C35 C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 N3 C5 C4A CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 2 P1 H13 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 1 P2 CONECT O23 2 P2 H23 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H351 1 C35 CONECT H352 1 C35 CONECT H2 1 C2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H13 1 O13 CONECT H23 1 O23 END HET TDP 44 HETNAM TDP THIAMIN DIPHOSPHATE FORMUL TDP C12 H18 N4 O7 P2 S1 RESIDUE TDR 15 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 CM5 C6 CONECT CM5 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5M1 1 CM5 CONECT H5M2 1 CM5 CONECT H5M3 1 CM5 CONECT H6 1 C6 END HET TDR 15 HETNAM TDR THYMINE FORMUL TDR C5 H6 N2 O2 RESIDUE TDS 68 CONECT CBC 4 CBB HBC1 HBC2 HBC3 CONECT CBB 4 CBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAZ HBA1 HBA2 CONECT CAZ 4 CBA CAY HAZ1 HAZ2 CONECT CAY 4 CAZ CAX HAY1 HAY2 CONECT CAX 4 CAY CAW HAX1 HAX2 CONECT CAW 4 CAX CAV HAW1 HAW2 CONECT CAV 4 CAW CAU HAV1 HAV2 CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAS HAT1 HAT2 CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 3 CAQ OAO CAH CONECT OAO 2 CAP CAN CONECT CAH 3 CAP CAI CAG CONECT CAI 4 CAH HAI1 HAI2 HAI3 CONECT CAG 3 CAH OAC CAF CONECT OAC 1 CAG CONECT CAF 3 CAG CAN CAE CONECT CAN 3 OAO CAF CAM CONECT CAM 3 CAN OBD CAL CONECT OBD 2 CAM HBD CONECT CAL 3 CAM OAK CAD CONECT OAK 2 CAL CAJ CONECT CAJ 4 OAK HAJ1 HAJ2 HAJ3 CONECT CAD 3 CAL CAE HAD CONECT CAE 3 CAF CAD OAB CONECT OAB 2 CAE CAA CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HBD 1 OBD CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET TDS 68 HETSYN TDS TRIDECYL-STIGMATELLIN HETNAM TDS 8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN- HETNAM 2 TDS 4-ONE FORMUL TDS C25 H38 O5 RESIDUE TDT 114 CONECT PN 4 O1N O2N O3P O5M CONECT O1N 1 PN CONECT O2N 1 PN CONECT O3P 2 PN PA CONECT O5M 2 PN C5M CONECT C5M 4 O5M C4M H5M1 H5M2 CONECT C4M 4 C5M O4M C3M H4M CONECT O4M 2 C4M C1M CONECT C3M 4 C4M O3M C2M H3M CONECT O3M 2 C3M H1 CONECT C2M 4 C3M O2M C1M H2M CONECT O2M 2 C2M H2 CONECT C1M 4 O4M C2M N1N H1M CONECT N1N 3 C1M C6N C2N CONECT C6N 3 N1N C5N H6N CONECT C5N 3 C6N C4N H5N CONECT C4N 4 C5N C3N N3 H4N CONECT C3N 3 C4N C2N C7N CONECT C2N 3 N1N C3N H2N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT PA 4 O3P O1A O2A O5B CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B1 H5B2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 1 C3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 1 C2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N6A 3 C6A H6A1 H6A2 CONECT C 4 C1 C8 N2 H CONECT C1 3 C N O CONECT N 3 C1 C2 C4 CONECT O 1 C1 CONECT C2 4 N C3 H21 H22 CONECT C3 4 C2 C7 H31 H32 CONECT C4 4 N C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C3 C6 H71 H72 CONECT C8 3 C C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C15 3 N1 N2 H15 CONECT N1 2 C15 C16 CONECT C16 3 N1 C17 N4 CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 N2 S CONECT N2 3 C C15 C18 CONECT S 1 C18 CONECT C19 3 C17 N3 H19 CONECT N3 3 C4N C19 N4 CONECT N4 2 C16 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H4M 1 C4M CONECT H3M 1 C3M CONECT H1 1 O3M CONECT H2M 1 C2M CONECT H2 1 O2M CONECT H1M 1 C1M CONECT H6N 1 C6N CONECT H5N 1 C5N CONECT H4N 1 C4N CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H 1 C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 END HET TDT 114 HETNAM TDT 1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO HETNAM 2 TDT [3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT FORMUL TDT C40 H44 N12 O15 P2 S1 4- RESIDUE TDX 58 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1B CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3' CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O1' 2 PB C1' CONECT C1' 4 O1' O5' C2' H1' CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C4' H5B H5D CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3A CONECT C4' 4 C5' C3' O4' H4' CONECT O4' 2 C4' HO4' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3B 1 C3B CONECT HO3' 1 O3B CONECT H4B 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H1' 1 C1' CONECT H5B 1 C5' CONECT H5D 1 C5' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3A 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' END HET TDX 58 HETNAM TDX THYMIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE FORMUL TDX C15 H24 N2 O15 P2 RESIDUE TDZ 58 CONECT CAM 4 CAL CBE HAM1 HAM2 CONECT CAL 4 CAM CBB HAL1 HAL2 CONECT CBB 3 CAL CAZ CBC CONECT CAZ 3 CBB CAC CBA CONECT CAC 4 CAZ HAC1 HAC2 HAC3 CONECT CBA 3 CAZ OAG CAX CONECT OAG 2 CBA HOAG CONECT CAX 3 CBA CAA CAY CONECT CAA 4 CAX HAA1 HAA2 HAA3 CONECT CAY 3 CAX CAB CBC CONECT CAB 4 CAY HAB1 HAB2 HAB3 CONECT CBC 3 CBB CAY OAR CONECT OAR 2 CBC CBE CONECT CBE 4 CAM OAR CAD CAN CONECT CAD 4 CBE HAD1 HAD2 HAD3 CONECT CAN 4 CBE OAQ HAN1 HAN2 CONECT OAQ 2 CAN CAW CONECT CAW 3 OAQ CAK CAJ CONECT CAK 3 CAW CAI HAK CONECT CAI 3 CAK CAV HAI CONECT CAJ 3 CAW CAH HAJ CONECT CAH 3 CAJ CAV HAH CONECT CAV 3 CAI CAH CAO CONECT CAO 4 CAV CBD HAO1 HAO2 CONECT CBD 4 CAO SAS CAU HBD CONECT SAS 2 CBD CAT CONECT CAT 3 SAS OAE NAP CONECT OAE 1 CAT CONECT NAP 3 CAT CAU HNAP CONECT CAU 3 CBD NAP OAF CONECT OAF 1 CAU CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HOAG 1 OAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBD 1 CBD CONECT HNAP 1 NAP END HET TDZ 58 HETSYN TDZ TROGLITAZONE HETNAM TDZ (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHY HETNAM 2 TDZ DRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2, HETNAM 3 TDZ 4-DIONE FORMUL TDZ C24 H27 N1 O5 S1 RESIDUE TE 1 END HET TE 1 HETNAM TE TELLURIUM FORMUL TE Te1 RESIDUE TEA 23 CONECT N 4 C11 C21 C31 HN CONECT C11 4 N C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C21 4 N C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C31 4 N C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT HN 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET TEA 23 HETNAM TEA TRIETHYLAMMONIUM ION FORMUL TEA C6 H16 N1 1+ RESIDUE TEE 9 CONECT N 3 CA HN1 HN2 CONECT CB 3 CA SG HB2 CONECT CA 3 N CB HA CONECT SG 2 CB HS CONECT HN1 1 N CONECT HN2 1 N CONECT HB2 1 CB CONECT HA 1 CA CONECT HS 1 SG END HET TEE 9 HETSYN TEE 2-THIOETHENAMINE HETNAM TEE 2-AMINO-ETHENETHIOL FORMUL TEE C2 H5 N1 S1 RESIDUE TEI 38 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C19 CONECT C5 3 S1 C4 C20 CONECT C6 3 C2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 O14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 2 C8 N13 CONECT N13 1 C12 CONECT O14 2 C9 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C4 H191 H192 H193 CONECT C20 3 C5 O21 O22 CONECT O21 2 C20 H21 CONECT O22 1 C20 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 O21 END HET TEI 38 HETNAM TEI 2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARB HETNAM 2 TEI OXYLIC ACID FORMUL TEI C16 H16 N2 O3 S1 RESIDUE TEL 123 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 C4 O5 CONECT C3 4 C2 N6 C7 H3 CONECT C4 4 C2 C8 O9 H4 CONECT O5 2 C2 C10 CONECT N6 3 C3 C10 C11 CONECT C7 4 C3 C12 C13 H7 CONECT C8 4 C4 C14 H81 H82 CONECT O9 2 C4 C15 CONECT C10 3 O5 N6 O16 CONECT C11 4 N6 C17 H111 H112 CONECT C12 4 C7 H121 H122 H123 CONECT C13 3 C7 O18 C19 CONECT C14 4 C8 H141 H142 H143 CONECT C15 3 O9 O20 C21 CONECT O16 1 C10 CONECT C17 4 C11 C22 H171 H172 CONECT O18 1 C13 CONECT C19 4 C13 C23 C24 H19 CONECT O20 1 C15 CONECT C21 4 C15 C25 C26 H21 CONECT C22 4 C17 C27 H221 H222 CONECT C23 4 C19 H231 H232 H233 CONECT C24 4 C19 C28 H241 H242 CONECT C25 4 C21 H251 H252 H253 CONECT C26 3 C21 O29 C30 CONECT C27 4 C22 N31 H271 H272 CONECT C28 4 C24 O32 C33 C34 CONECT O29 1 C26 CONECT C30 4 C26 C34 C35 H30 CONECT N31 3 C27 C36 C37 CONECT O32 2 C28 C38 CONECT C33 4 C28 H331 H332 H333 CONECT C34 4 C28 C30 O39 H34 CONECT C35 4 C30 H351 H352 H353 CONECT C36 3 N31 C40 H36 CONECT C37 3 N31 N41 H37 CONECT C38 4 O32 H381 H382 H383 CONECT O39 2 C34 C42 CONECT C40 3 C36 N41 C43 CONECT N41 2 C37 C40 CONECT C42 4 O39 C44 O45 H42 CONECT C43 3 C40 C46 C47 CONECT C44 4 C42 O48 C49 H44 CONECT O45 2 C42 C50 CONECT C46 3 C43 C51 H46 CONECT C47 3 C43 N52 H47 CONECT O48 2 C44 H48 CONECT C49 4 C44 N53 C54 H49 CONECT C50 4 O45 C54 C55 H50 CONECT C51 3 C46 C56 H51 CONECT N52 2 C47 C56 CONECT N53 3 C49 C57 C58 CONECT C54 4 C49 C50 H541 H542 CONECT C55 4 C50 H551 H552 H553 CONECT C56 3 C51 N52 H56 CONECT C57 4 N53 H571 H572 H573 CONECT C58 4 N53 H581 H582 H583 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 O48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H56 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 END HET TEL 123 HETSYN TEL (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12- [(4-O-ACETYL-2 HETSYN 2 TEL ,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL) OX HETSYN 3 TEL Y] -14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO) BE HETSYN 4 TEL TA-D-XYLO-HEXOPYRANOSYL]OXY} -5,7,8,11,13,15-HEXAMETHYL HETSYN 5 TEL -4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE HETNAM TEL TELITHROMYCIN FORMUL TEL C43 H65 N5 O10 RESIDUE TEM 22 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C9 H2 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT C9 4 C2 C10 H91 H92 CONECT C10 3 C9 O11 H10 CONECT O11 1 C10 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 END HET TEM 22 HETNAM TEM N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE FORMUL TEM C7 H11 N1 O3 RESIDUE TEN 26 CONECT P1 4 O1 O2 O3 O4 CONECT O1 1 P1 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT O3 2 P1 C3 CONECT C3 4 O3 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT O4 2 P1 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET TEN 26 HETNAM TEN TRIETHYL PHOSPHATE FORMUL TEN C6 H15 O4 P1 RESIDUE TEO 13 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4A O4B CONECT O4A 1 C4 CONECT O4B 2 C4 HOB4 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HOB4 1 O4B END HET TEO 13 HETNAM TEO MALATE LIKE INTERMEDIATE FORMUL TEO C4 H4 O5 2- RESIDUE TEP 21 CONECT C1 4 N1 H11 H12 H13 CONECT N1 3 C1 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C3 C4 CONECT C3 4 N3 H31 H32 H33 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN7 1 N7 CONECT H8 1 C8 END HET TEP 21 HETNAM TEP THEOPHYLLINE FORMUL TEP C7 H8 N4 O2 RESIDUE TER 40 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 HN41 HN42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN41 1 N14 CONECT HN42 1 N14 END HET TER 40 HETSYN TER THERMOSPERMINE; PA(334) HETNAM TER N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)-1,4-DIAMINOBUTANE FORMUL TER C10 H26 N4 RESIDUE TES 49 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TES 49 HETNAM TES TESTOSTERONE FORMUL TES C19 H28 O2 RESIDUE TET 81 CONECT C1 3 N1 C6 O1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 N2 O2 CONECT N2 3 C3 C5 C2 CONECT C5 3 N2 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 1 C1 CONECT O2 1 C3 CONECT C9 4 C2 C15 O11 H9 CONECT C2 4 N2 C9 O3 H2 CONECT O3 2 C2 C4 CONECT C4 4 O3 C15 C12 H4 CONECT C15 4 C9 C4 O14 H15 CONECT C12 4 C4 O4 H121 H122 CONECT O14 2 C15 HO4 CONECT O11 2 C9 HO1 CONECT O4 2 C12 P1 CONECT P1 4 O4 O5 O6 O7 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT O7 2 P1 P2 CONECT P2 4 O7 O8 O9 O10 CONECT O8 2 P2 C10 CONECT O9 1 P2 CONECT O10 2 P2 HO0 CONECT C10 4 O8 C18 O23 H10 CONECT C18 4 C10 C13 N3 H18 CONECT C13 4 C18 C20 O21 H13 CONECT C20 4 C13 C16 O22 H20 CONECT C16 4 C20 C17 O23 H16 CONECT C17 4 C16 O24 H171 H172 CONECT C7 3 N3 O12 C8 CONECT N3 3 C18 C7 HN3 CONECT O21 2 C13 C11 CONECT O22 2 C20 HO2 CONECT O23 2 C10 C16 CONECT O24 2 C17 H24 CONECT O12 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C11 4 O21 C19 O13 C14 CONECT C19 4 C11 F1 H191 H192 CONECT O13 2 C11 P3 CONECT P3 4 O13 O15 O16 O17 CONECT O15 1 P3 CONECT O16 2 P3 HOF CONECT O17 2 P3 HO7 CONECT C14 3 C11 O18 O19 CONECT O18 2 C14 HO8 CONECT O19 1 C14 CONECT F1 1 C19 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO4 1 O14 CONECT HO1 1 O11 CONECT HO6 1 O6 CONECT HO0 1 O10 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT HO2 1 O22 CONECT H24 1 O24 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HOF 1 O16 CONECT HO7 1 O17 CONECT HO8 1 O18 END HET TET 81 HETNAM TET URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL-3-FLUORO-2-P HETNAM 2 TET HOSPHONOOXY)PROPIONIC ACID FORMUL TET C20 H31 F1 N3 O23 P3 RESIDUE TF1 47 CONECT N1 3 C1 C2 C3 CONECT C1 3 N1 C4 O1 CONECT C2 4 N1 C5 C6 H2 CONECT C3 4 N1 C7 H3C1 H3C2 CONECT C4 4 C1 C8 C9 O2 CONECT O1 1 C1 CONECT C5 4 C2 N2 H5C1 H5C2 CONECT C6 4 C2 H6C1 H6C2 H6C3 CONECT C7 4 C3 N2 C10 H7 CONECT C8 4 C4 F1 F2 F3 CONECT C9 4 C4 H9C1 H9C2 H9C3 CONECT O2 2 C4 HA CONECT N2 3 C5 C7 C11 CONECT C10 4 C7 H101 H102 H103 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT C11 3 N2 C12 O3 CONECT C12 3 C11 C13 C14 CONECT O3 1 C11 CONECT C13 3 C12 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 C18 CONECT C18 2 C17 N3 CONECT N3 1 C18 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT HA 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET TF1 47 HETNAM TF1 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDR HETNAM 2 TF1 OXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITR HETNAM 3 TF1 ILE FORMUL TF1 C18 H20 F3 N3 O3 RESIDUE TF2 50 CONECT C1 3 S1 C2 C3 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT N1 3 S1 C6 C7 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C4 3 C2 C8 C9 CONECT C5 3 C3 C8 H5 CONECT C6 3 N1 C10 C11 CONECT C7 4 N1 C12 H7C1 H7C2 CONECT C8 3 C4 C5 N2 CONECT C9 4 C4 H9C1 H9C2 H9C3 CONECT C10 3 C6 C13 H10 CONECT C11 3 C6 C14 H11 CONECT C12 4 C7 H121 H122 H123 CONECT N2 3 C8 C15 HA CONECT C13 3 C10 C16 H13 CONECT C14 3 C11 C16 H14 CONECT C15 3 N2 C17 O3 CONECT C16 3 C13 C14 H16 CONECT C17 4 C15 C18 C19 O4 CONECT O3 1 C15 CONECT C18 4 C17 F1 F2 F3 CONECT C19 4 C17 H191 H192 H193 CONECT O4 2 C17 H4 CONECT F1 1 C18 CONECT F2 1 C18 CONECT F3 1 C18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HA 1 N2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H4 1 O4 END HET TF2 50 HETNAM TF2 (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TR HETNAM 2 TF2 IFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE FORMUL TF2 C19 H21 F3 N2 O4 S1 RESIDUE TF3 50 CONECT C1 3 C2 C3 O1 CONECT C2 3 C1 C4 CL1 CONECT C3 3 C1 C5 H3 CONECT O1 2 C1 C6 CONECT C4 3 C2 C7 H4 CONECT CL1 1 C2 CONECT C5 3 C3 C7 H5 CONECT C6 4 O1 C8 H6C1 H6C2 CONECT C7 3 C4 C5 C9 CONECT C8 3 C6 C10 C11 CONECT C9 4 C7 C12 H9C1 H9C2 CONECT C10 3 C8 C13 H10 CONECT C11 3 C8 C14 H11 CONECT C12 3 C9 N1 O2 CONECT C13 3 C10 C15 H13 CONECT C14 3 C11 C15 H14 CONECT N1 3 C12 C16 H1 CONECT O2 1 C12 CONECT C15 3 C13 C14 C17 CONECT C16 4 N1 C18 H161 H162 CONECT C17 4 C15 C19 C20 H17 CONECT C18 4 C16 N2 H181 H182 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT N2 3 C18 H2N1 H2N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H1 1 N1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET TF3 50 HETNAM TF3 N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY] HETNAM 2 TF3 PHENYL} ACETAMIDE FORMUL TF3 C20 H25 Cl1 N2 O2 RESIDUE TF4 8 CONECT C1 4 C CL1 CL2 H1 CONECT C 3 C1 O O2 CONECT O 1 C CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT O2 2 C H2 CONECT H1 1 C1 CONECT H2 1 O2 END HET TF4 8 HETNAM TF4 DICHLORO-ACETIC ACID FORMUL TF4 C2 H2 Cl2 O2 RESIDUE TF5 30 CONECT C10 3 C9 C11 H10 CONECT C17 4 C16 O20 H171 H172 CONECT C16 4 C17 O H161 H162 CONECT C8 3 C7 F13 C9 CONECT C7 3 C8 F C6 CONECT C5 3 C4 C H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 O CONECT C2 3 C3 C6 C1 CONECT O 2 C16 C3 CONECT C 3 C5 C1 H CONECT F13 1 C8 CONECT F 1 C7 CONECT C9 3 C10 C8 F14 CONECT F14 1 C9 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C2 C11 CONECT C1 3 C2 C H1 CONECT O20 2 C17 HO20 CONECT H10 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H 1 C CONECT H11 1 C11 CONECT H1 1 C1 CONECT HO20 1 O20 END HET TF5 30 HETNAM TF5 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL FORMUL TF5 C14 H11 F3 O2 RESIDUE TFA 8 CONECT C1 3 C2 O OXT CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET TFA 8 HETNAM TFA TRIFLUOROACETYL GROUP FORMUL TFA C2 H1 F3 O2 RESIDUE TFB 16 CONECT OA 2 CA CD CONECT CA 4 OA C CB HA CONECT C 3 CA OB OXT CONECT OB 2 C HB CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 OA CG HD1 HD2 CONECT OXT 1 C CONECT HA 1 CA CONECT HB 1 OB CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD END HET TFB 16 HETNAM TFB TETRAHYDROFURAN-2-CARBOXYLIC ACID FORMUL TFB C5 H8 O3 RESIDUE TFC 35 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S1 H81 H82 CONECT S1 2 C8 C9 CONECT C9 4 S1 C10 H91 H92 CONECT C10 3 C9 O1 C11 CONECT O1 1 C10 CONECT C11 4 C10 F1 F2 F3 CONECT F1 1 C11 CONECT F2 1 C11 CONECT F3 1 C11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 END HET TFC 35 HETNAM TFC 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE FORMUL TFC C11 H19 F3 O1 S1 RESIDUE TFE 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' FD' FE' FF' CONECT FD' 1 CC' CONECT FE' 1 CC' CONECT FF' 1 CC' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET TFE 43 HETNAM TFE 2'-O-[2-(TRIFLUORO)ETHYL] THYMIDINE-5'-MONOPHOSPHATE FORMUL TFE C12 H16 F3 N2 O9 P1 RESIDUE TFH 2 CONECT N6A 1 N6B CONECT N6B 1 N6A END HET TFH 2 HETNAM TFH NITROGEN OF TRIFLUORO-ETHYLHYDRAZINE FORMUL TFH N2 RESIDUE TFI 55 CONECT C1 4 C2 F1 F2 F3 CONECT C2 3 C1 C3 O1 CONECT C3 4 C2 C4 N1 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 3 C8 N1 O2 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 C10 N2 O3 CONECT C10 3 C9 C11 N4 CONECT C11 3 C10 N3 H11 CONECT C12 3 C13 N2 N3 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N5 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 S1 H191 H192 H193 CONECT N1 3 C3 C7 HN1 CONECT N2 3 C8 C9 C12 CONECT N3 2 C11 C12 CONECT N4 3 C10 S1 HN4 CONECT N5 3 C16 HN51 HN52 CONECT O1 1 C2 CONECT O2 1 C7 CONECT O3 1 C9 CONECT O4 1 S1 CONECT O5 1 S1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT S1 4 C19 N4 O4 O5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET TFI 55 HETNAM TFI 2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-D HETNAM 2 TFI IHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL-2- HETNAM 3 TFI OXOPROPYL)ACETAMIDE FORMUL TFI C19 H22 F3 N5 O5 S1 RESIDUE TFK 56 CONECT C1 4 C2 F1 F2 F3 CONECT C2 3 C1 C3 O1 CONECT C3 4 C2 C4 N1 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 3 C8 N1 O2 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 C10 N2 O3 CONECT C10 3 C9 C11 N3 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N2 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 N4 H201 H202 H203 CONECT N1 3 C3 C7 HN1 CONECT N2 3 C8 C9 C13 CONECT N3 3 C10 S1 HN3 CONECT N4 3 C20 S1 HN4 CONECT O1 1 C2 CONECT O2 1 C7 CONECT O3 1 C9 CONECT O4 1 S1 CONECT O5 1 S1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT S1 4 N3 N4 O4 O5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN4 1 N4 END HET TFK 56 HETNAM TFK 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3, HETNAM 2 TFK 3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDI HETNAM 3 TFK NE ACETAMIDE FORMUL TFK C20 H23 F3 N4 O5 S1 RESIDUE TFL 37 CONECT C2 3 C3 C7 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 C5 N1 S1 CONECT N1 3 C8 C9 C17 CONECT C9 3 N1 C10 C14 CONECT S1 2 C8 C10 CONECT C10 3 C9 S1 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O3 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O3 2 C12 HA CONECT N2 3 C2 C15 C16 CONECT C15 4 N2 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT C17 4 N1 H171 H172 H173 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HA 1 O3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET TFL 37 HETNAM TFL 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZ HETNAM 2 TFL OTHIAZOL-3-IUM FORMUL TFL C16 H17 N2 O1 S1 1+ RESIDUE TFM 27 CONECT N1 3 C HN11 HN12 CONECT C 3 N1 S N2 CONECT S 2 C C1' CONECT N2 2 C C1 CONECT C1 3 N2 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 CM CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C1' 4 S C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT CM 4 C4 F1 F2 F3 CONECT F1 1 CM CONECT F2 1 CM CONECT F3 1 CM CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET TFM 27 HETNAM TFM S-ETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]ISOTHIOUREA FORMUL TFM C10 H11 F3 N2 S1 RESIDUE TFO 33 CONECT P 4 OP2 OP1 C9' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT C9' 4 P O9' H9'1 H9'2 CONECT O9' 2 C9' C7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C7' 4 O9' C8' C6' H7' CONECT C6' 4 C7' N9 H6'1 H6'2 CONECT N9 3 C6' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7' 1 C7' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT HOP3 1 OP3 END HET TFO 33 HETSYN TFO TENOFOVIR HETNAM TFO [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHO HETNAM 2 TFO NIC ACID FORMUL TFO C9 H14 N5 O4 P1 RESIDUE TFP 52 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H6 CONECT S 2 C4 C7 CONECT C7 3 S C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 N1 CONECT N1 3 C5 C12 C13 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N2 H151 H152 CONECT N2 3 C15 C16 C19 CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 N3 H171 H172 CONECT N3 3 C17 C18 C20 CONECT C18 4 N3 C19 H181 H182 CONECT C19 4 N2 C18 H191 H192 CONECT C20 4 N3 H201 H202 H203 CONECT C21 4 C1 F1 F2 F3 CONECT F1 1 C21 CONECT F2 1 C21 CONECT F3 1 C21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET TFP 52 HETNAM TFP 10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETH HETNAM 2 TFP YL-10H-PHENOTHIAZINE FORMUL TFP C21 H24 F3 N3 S1 RESIDUE TFT 33 CONECT P 4 OP1 OP2 O3T OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O3T 2 P C3T CONECT N1 3 C6 C2 C1T CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2T 4 C1T C3T O2T H2TC CONECT C4T 4 O4T C3T H4T1 H4T2 CONECT O4T 2 C4T C1T CONECT C1T 4 N1 C2T O4T H1TC CONECT C3T 4 O3T C2T C4T H3TC CONECT O2T 2 C2T H2T CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2TC 1 C2T CONECT H4T1 1 C4T CONECT H4T2 1 C4T CONECT H1TC 1 C1T CONECT H3TC 1 C3T CONECT H2T 1 O2T CONECT HOP3 1 OP3 END HET TFT 33 HETNAM TFT (L)-ALPHA-THREOFURANOSYL-THYMINE-3'-MONOPHOSPHATE FORMUL TFT C9 H13 N2 O8 P1 RESIDUE TG1 96 CONECT C34 4 C11 H341 H342 H343 CONECT C11 4 C34 C7 C12 O11 CONECT C7 4 C11 C8 C6 O6 CONECT C8 4 C7 C9 O7 HC8 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C1 C31 O9 CONECT C1 4 C10 C2 C5 HC1 CONECT C2 4 C1 O1 C3 HC2 CONECT O1 2 C2 C13 CONECT C13 3 O1 O2 C14 CONECT O2 1 C13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C4 3 C3 C26 C5 CONECT C26 4 C4 H261 H262 H263 CONECT C5 3 C1 C4 C6 CONECT C6 4 C7 C5 O5 HC6 CONECT O5 2 C6 C12 CONECT C12 3 C11 O5 O12 CONECT O12 1 C12 CONECT C31 4 C10 H311 H312 H313 CONECT O9 2 C10 C32 CONECT C32 3 O9 O10 C33 CONECT O10 1 C32 CONECT C33 4 C32 H331 H332 H333 CONECT O7 2 C8 C27 CONECT C27 3 O7 O8 C28 CONECT O8 1 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT O6 2 C7 HO6 CONECT O11 2 C11 HO11 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HC3 1 C3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HC6 1 C6 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO6 1 O6 CONECT HO11 1 O11 END HET TG1 96 HETSYN TG1 THAPSINGARGIN HETNAM TG1 OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, 6BETA, 6ABET HETNAM 2 TG1 A, 7BETA, 8ALPHA(Z), 9BALPHA]]-6-(ACETYLOXY)-2,3,-3A,4, HETNAM 3 TG1 5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9-TRIMETHYL- HETNAM 4 TG1 8-[(2-METHYL-1-OXO-2-BUTENYL)OXY]-2-OXO-4-(1-OXOBUTOXY) HETNAM 5 TG1 -AZULENO[4,5-B]FURAN-7-YL ESTER FORMUL TG1 C34 H50 O12 RESIDUE TGF 89 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA21 HA22 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C5A CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A H8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 H10 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O NG1 CONECT O 1 C CONECT NG1 3 C CA1 HG1 CONECT CA1 4 NG1 CB1 CT1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CT1 3 CA1 O11 O21 CONECT O11 1 CT1 CONECT O21 2 CT1 H21 CONECT C5A 3 N5 O5B H5A CONECT O5B 1 C5A CONECT OEB 1 CD1 CONECT CD1 3 CG1 OEB NG2 CONECT NG2 3 CD1 CA2 HG2 CONECT CA2 4 NG2 CB2 CT2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD2 HG21 HG22 CONECT O12 1 CT2 CONECT O22 2 CT2 H22 CONECT CT2 3 CA2 O12 O22 CONECT OEC 1 CD2 CONECT CD2 3 CG2 OEC NG3 CONECT NG3 3 CD2 CA3 HG3 CONECT CA3 4 NG3 CB3 CT3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD3 HG31 HG32 CONECT CD3 3 CG3 OED OEN CONECT OED 1 CD3 CONECT OEN 2 CD3 H23E CONECT O13 1 CT3 CONECT O23 2 CT3 H23 CONECT CT3 3 CA3 O13 O23 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HG1 1 NG1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H21 1 O21 CONECT H5A 1 C5A CONECT HG2 1 NG2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT H22 1 O22 CONECT HG3 1 NG3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT H23E 1 OEN CONECT H23 1 O23 END HET TGF 89 HETSYN TGF TRIGLU-5-FORMYL-TETRAHYDROFOLATE HETNAM TGF 2-[4-(4-{4-[(2-AMINO-5-FORMYL-4-OXO-3,4,5,6,7,8-HEXAHYD HETNAM 2 TGF RO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-4-CARBOXY- HETNAM 3 TGF BUTYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-PENTANEDIOIC ACID FORMUL TGF C30 H37 N9 O13 RESIDUE TGG 49 CONECT OC1 1 CO1 CONECT CO1 3 OC1 OT1 CA1 CONECT OT1 2 CO1 HT1 CONECT CA1 4 CO1 NN1 CB1 HA1 CONECT NN1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 NN2 CONECT OE1 1 CD1 CONECT NN2 3 CD1 CA2 HN2 CONECT CA2 4 NN2 CO2 CB2 HA2 CONECT CO2 3 CA2 OC2 NN3 CONECT OC2 1 CO2 CONECT NN3 3 CO2 CA3 HN3 CONECT CA3 4 NN3 CO3 HA31 HA32 CONECT CO3 3 CA3 OC3 OT3 CONECT OC3 1 CO3 CONECT OT3 2 CO3 HT3 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CD2 4 SG2 CE2 CF2 HD2 CONECT CE2 3 CD2 OE2 OF2 CONECT OE2 1 CE2 CONECT OF2 2 CE2 HF2 CONECT CF2 4 CD2 CH2 HF21 HF22 CONECT CH2 3 CF2 OI2 OJ2 CONECT OI2 1 CH2 CONECT OJ2 2 CH2 HJ2 CONECT HT1 1 OT1 CONECT HA1 1 CA1 CONECT HN11 1 NN1 CONECT HN12 1 NN1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 NN2 CONECT HA2 1 CA2 CONECT HN3 1 NN3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HT3 1 OT3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD2 1 CD2 CONECT HF2 1 OF2 CONECT HF21 1 CF2 CONECT HF22 1 CF2 CONECT HJ2 1 OJ2 END HET TGG 49 HETNAM TGG GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE FORMUL TGG C14 H21 N3 O10 S1 RESIDUE TGL 173 CONECT CA1 3 CA2 OA1 OG1 CONECT CA2 4 CA1 CA3 HA21 HA22 CONECT CA3 4 CA2 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 HA41 HA42 CONECT CA5 4 CA4 CA6 HA51 HA52 CONECT CA6 4 CA5 CA7 HA61 HA62 CONECT CA7 4 CA6 CA8 HA71 HA72 CONECT CA8 4 CA7 CA9 HA81 HA82 CONECT CA9 4 CA8 C20 HA91 HA92 CONECT OA1 1 CA1 CONECT CB1 3 CB2 OB1 OG2 CONECT CB2 4 CB1 CB3 HB21 HB22 CONECT CB3 4 CB2 CB4 HB31 HB32 CONECT CB4 4 CB3 CB5 HB41 HB42 CONECT CB5 4 CB4 CB6 HB51 HB52 CONECT CB6 4 CB5 CB7 HB61 HB62 CONECT CB7 4 CB6 CB8 HB71 HB72 CONECT CB8 4 CB7 CB9 HB81 HB82 CONECT CB9 4 CB8 C10 HB91 HB92 CONECT C10 4 CB9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C29 H141 H142 CONECT OB1 1 CB1 CONECT OG1 2 CA1 CG1 CONECT CG1 4 OG1 CG2 HG11 HG12 CONECT CG2 4 CG1 OG2 CG3 HG2 CONECT OG2 2 CB1 CG2 CONECT CG3 4 CG2 OG3 HG31 HG32 CONECT OG3 2 CG3 CC1 CONECT CC1 3 OG3 CC2 OC1 CONECT CC2 4 CC1 CC3 HC21 HC22 CONECT CC3 4 CC2 CC4 HC31 HC32 CONECT CC4 4 CC3 CC5 HC41 HC42 CONECT CC5 4 CC4 CC6 HC51 HC52 CONECT CC6 4 CC5 CC7 HC61 HC62 CONECT CC7 4 CC6 CC8 HC71 HC72 CONECT CC8 4 CC7 CC9 HC81 HC82 CONECT CC9 4 CC8 C15 HC91 HC92 CONECT C15 4 CC9 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C33 H191 H192 CONECT OC1 1 CC1 CONECT C20 4 CA9 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C14 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C19 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA81 1 CA8 CONECT HA82 1 CA8 CONECT HA91 1 CA9 CONECT HA92 1 CA9 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT HB91 1 CB9 CONECT HB92 1 CB9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HC21 1 CC2 CONECT HC22 1 CC2 CONECT HC31 1 CC3 CONECT HC32 1 CC3 CONECT HC41 1 CC4 CONECT HC42 1 CC4 CONECT HC51 1 CC5 CONECT HC52 1 CC5 CONECT HC61 1 CC6 CONECT HC62 1 CC6 CONECT HC71 1 CC7 CONECT HC72 1 CC7 CONECT HC81 1 CC8 CONECT HC82 1 CC8 CONECT HC91 1 CC9 CONECT HC92 1 CC9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET TGL 173 HETSYN TGL TRIACYLGLYCEROL HETNAM TGL TRISTEAROYLGLYCEROL FORMUL TGL C57 H110 O6 RESIDUE TGN 45 CONECT C8 4 C10 C29 C6 H8 CONECT C10 4 C8 N12 C18 H10 CONECT N12 3 C10 C14 C24 CONECT C14 4 N12 H141 H142 H143 CONECT C18 4 C10 C21 H181 H182 CONECT C21 4 C18 C24 H211 H212 CONECT C24 4 N12 C21 C26 H24 CONECT C26 4 C24 C29 H261 H262 CONECT C29 4 C8 C26 O1 H29 CONECT O1 2 C29 P2 CONECT P2 4 O1 O17 O3 C4 CONECT O17 1 P2 CONECT O3 2 P2 HO3 CONECT C4 3 P2 C5 C13 CONECT C5 3 C4 C7 H5 CONECT C13 3 C4 C11 H13 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C13 C9 H11 CONECT C6 3 C8 O7 O5 CONECT O7 1 C6 CONECT O5 2 C6 C1 CONECT C1 4 O5 H11A H12 H13A CONECT H8 1 C8 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 END HET TGN 45 HETNAM TGN 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCL HETNAM 2 TGN O[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER FORMUL TGN C16 H22 N1 O5 P1 RESIDUE TGP 37 CONECT S5' 2 C5' P CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 S5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT P 4 S5' OP3 OP1 OP2 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET TGP 37 HETNAM TGP 5'-THIO-2'-DEOXY-GUANOSINE PHOSPHONIC ACID FORMUL TGP C10 H14 N5 O6 P1 S1 RESIDUE TGT 43 CONECT C1 4 C2 C7 O6 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O10 H3 CONECT C4 4 C3 C5 O1 H4 CONECT C5 4 C4 C8 O2 S1 CONECT C6 4 C7 S1 H61 H62 CONECT C7 4 C1 C6 C9 O1 CONECT C8 3 C5 O3 N1 CONECT C9 3 C7 O4 O5 CONECT C10 3 C11 O10 O11 CONECT C11 4 C10 H111 H112 H113 CONECT O1 2 C4 C7 CONECT O2 2 C5 HO2 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C9 HO5 CONECT O6 2 C1 P1 CONECT O7 2 P1 HO7 CONECT O8 1 P1 CONECT O9 2 P1 HO9 CONECT O10 2 C3 C10 CONECT O11 1 C10 CONECT N1 3 C8 HN11 HN12 CONECT N2 3 C2 HN21 HN22 CONECT P1 4 O6 O7 O8 O9 CONECT S1 2 C5 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HO9 1 O9 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET TGT 43 HETSYN TGT (1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-HYD HETSYN 2 TGT ROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]NONANE- HETSYN 3 TGT 1-CARBOXYLIC ACID HETNAM TGT TAGETITOXIN FORMUL TGT C11 H17 N2 O11 P1 S1 RESIDUE TGU 63 CONECT C1A 4 C2A O1X O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 3 C5A O6A OAC CONECT O1X 2 C1A H1X CONECT O2A 2 C2A HA CONECT O3A 2 C3A HB CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 1 C6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 3 C5B O6B OAN CONECT O2B 2 C2B HC CONECT O3B 2 C3B HD CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 3 C5C O6C OAZ CONECT O2C 2 C2C HE CONECT O3C 2 C3C HF CONECT O4C 2 C4C HG CONECT O5C 2 C1C C5C CONECT O6C 2 C6C H6C CONECT OAC 2 C6A HAC CONECT OAN 1 C6B CONECT OAZ 1 C6C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H1X 1 O1X CONECT H3A 1 C3A CONECT HA 1 O2A CONECT H4A 1 C4A CONECT HB 1 O3A CONECT H5A 1 C5A CONECT HAC 1 OAC CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT HC 1 O2B CONECT H4B 1 C4B CONECT HD 1 O3B CONECT H5B 1 C5B CONECT H6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT HE 1 O2C CONECT H4C 1 C4C CONECT HF 1 O3C CONECT H5C 1 C5C CONECT HG 1 O4C CONECT H6C 1 O6C END HET TGU 63 HETNAM TGU TRIGALACTURONIC ACID FORMUL TGU C18 H26 O19 RESIDUE TH1 38 CONECT C1 4 C2 O5 C7 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 C1 N1 S1 CONECT N1 2 C7 C8 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 S1 CONECT S1 2 C7 C13 CONECT C14 4 C10 H141 H142 H143 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET TH1 38 HETSYN TH1 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE HETNAM TH1 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE FORMUL TH1 C14 H17 N1 O5 S1 RESIDUE TH2 60 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 C20 CONECT C18 4 C13 H181 H182 H183 CONECT C20 3 O17 O20 C22 CONECT O20 1 C20 CONECT C21 4 C22 C23 H211 H212 CONECT C22 4 C20 C21 H221 H222 CONECT C23 3 C21 O23 O24 CONECT O23 1 C23 CONECT O24 2 C23 H24 CONECT C19 4 C10 H191 H192 H193 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 O24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TH2 60 HETSYN TH2 4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,17ALPHA) HETSYN 2 TH2 -3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID HETNAM TH2 TESTOSTERONE HEMISUCCINATE FORMUL TH2 C23 H32 O5 RESIDUE TH3 129 CONECT C1 4 C2 C7P H1C1 H1C2 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 4 N3 C5 H4C1 H4C2 CONECT C5 4 C4 S6 H5C1 H5C2 CONECT S6 2 C5 C7 CONECT C7 3 S6 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H12A H12B CONECT C13 4 C12 C14 H13A H13B CONECT C14 4 C13 C15 H14A H14B CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H22A H22B H22C CONECT C7P 4 C1 N8P H71 H72 CONECT N8P 3 C7P C9P HN8 CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP H10 CONECT OAP 2 CAP HO1 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CCP 4 CBP O6A H121 H122 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B C3B O4B H4B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O9A O8A CONECT O7A 1 P3B CONECT O9A 2 P3B HOA9 CONECT O8A 2 P3B HOA8 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C2B 4 C3B C1B O2B H2B CONECT O2B 2 C2B HO2A CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3 1 N3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H71 1 C7P CONECT H72 1 C7P CONECT HN8 1 N8P CONECT H10 1 CAP CONECT HO1 1 OAP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H121 1 CCP CONECT H122 1 CCP CONECT HOA5 1 O5A CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HOA9 1 O9A CONECT HOA8 1 O8A CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H22C 1 C22 END HET TH3 129 HETNAM TH3 TRANS DELTA2 PALMITENOYL-COENZYMEA FORMUL TH3 C37 H64 N7 O17 P3 S1 RESIDUE THA 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 2 C3 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 C10 C14 CONECT C10 3 C4 C9 N15 CONECT C11 4 C8 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT N15 3 C10 HN51 HN52 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN51 1 N15 CONECT HN52 1 N15 END HET THA 29 HETNAM THA TACRINE FORMUL THA C13 H14 N2 RESIDUE THB 32 CONECT N1 2 C2 C8A CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N1 N2 N3 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N8 3 C8A C7 H8 CONECT C7 4 N8 C6 H71 H72 CONECT C6 4 C7 N5 C9 H6 CONECT N5 3 C4A C6 H5 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 H111 H112 H113 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 N3 CONECT H8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H5 1 N5 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET THB 32 HETSYN THB 5,6,7,8-TETRAHYDROBIOPTERIN HETNAM THB TETRAHYDROBIOPTERIN FORMUL THB C9 H15 N5 O3 RESIDUE THC 22 CONECT N 3 CN CA H CONECT CN 3 N ON CM CONECT ON 1 CN CONECT CM 4 CN HM1 HM2 HM3 CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET THC 22 HETNAM THC N-METHYLCARBONYLTHREONINE FORMUL THC C6 H11 N1 O4 RESIDUE THD 52 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 C8 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 O7 H7C1 H7C2 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB HO3B CONECT C8 3 C2 O9 C9 CONECT O9 2 C8 H9 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT O10 2 C9 H10 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT H9 1 O9 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 O10 END HET THD 52 HETSYN THD ({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE HETNAM THD 2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DI HETNAM 2 THD HYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL TRI HETNAM 3 THD HYDROGEN DIPHOSPHATE FORMUL THD C14 H22 N4 O9 P2 S1 RESIDUE THE 16 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 O4 O5 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 1 C4 CONECT O5 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET THE 16 HETNAM THE THREONATE ION FORMUL THE C4 H7 O5 1- RESIDUE THF 57 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 CP1 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N5 O3 HCP1 HCP2 CONECT O3 2 CP1 HO3 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HCP1 1 CP1 CONECT HCP2 1 CP1 CONECT HO3 1 O3 END HET THF 57 HETNAM THF 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID FORMUL THF C20 H23 N7 O7 RESIDUE THG 55 CONECT N3 3 C2 C4 HN3 CONECT C2 3 N3 N1 N2 CONECT N1 2 C2 C8A CONECT C8A 3 N1 C4A N8 CONECT C4A 3 C8A C4 N5 CONECT C4 3 N3 C4A O4 CONECT N8 3 C8A C7 HN8 CONECT C7 4 N8 C6 HC71 HC72 CONECT C6 4 C7 N5 C9 HC6 CONECT N5 3 C4A C6 HN5 CONECT C9 4 C6 N10 HC91 HC92 CONECT N10 3 C9 C4' H10 CONECT C4' 3 N10 C3' C5' CONECT C3' 3 C4' C2' HC3 CONECT C2' 3 C3' C1' HC2 CONECT C1' 3 C2' C6' C11 CONECT C6' 3 C1' C5' HC61 CONECT C5' 3 C4' C6' HC5 CONECT C11 3 C1' N O11 CONECT N 3 C11 CA HN CONECT CA 4 N C CB HCA CONECT C 3 CA OX2 OX1 CONECT OX2 2 C HX2 CONECT OX1 1 C CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O11 1 C11 CONECT O4 1 C4 CONECT N2 3 C2 HN21 HN22 CONECT HN3 1 N3 CONECT HN8 1 N8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC6 1 C6 CONECT HN5 1 N5 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H10 1 N10 CONECT HC3 1 C3' CONECT HC2 1 C2' CONECT HC61 1 C6' CONECT HC5 1 C5' CONECT HN 1 N CONECT HCA 1 CA CONECT HX2 1 OX2 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HE2 1 OE2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET THG 55 HETNAM THG (6S)-5,6,7,8-TETRAHYDROFOLATE FORMUL THG C19 H23 N7 O6 RESIDUE THH 58 CONECT OE1 2 CD HE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB CT N HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT N 3 CA C HN CONECT C 3 N O C12 CONECT O 1 C CONECT C12 3 C C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N10 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N10 3 C15 C9 H10 CONECT C9 4 N10 C6 H91 H92 CONECT C6 4 C9 C7 N5 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N8 N1 C4A CONECT N1 2 C8A C2 CONECT C4A 3 C8A N5 C4 CONECT N5 3 C6 C4A C11 CONECT C11 4 N5 H111 H112 H113 CONECT C4 3 C4A O4 N3 CONECT O4 2 C4 HO4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NA2 CONECT NA2 3 C2 HA21 HA22 CONECT HE1 1 OE1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO2 1 O2 CONECT HN 1 N CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H10 1 N10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO4 1 O4 CONECT HA21 1 NA2 CONECT HA22 1 NA2 END HET THH 58 HETSYN THH 5-METHYLTETRAHYDROFOLATE HETNAM THH N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHY HETNAM 2 THH DROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID FORMUL THH C20 H25 N7 O6 RESIDUE THI 32 CONECT S1 2 C2 C12 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C12 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 S1 N4 C11 C1' CONECT C1' 3 C12 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET THI 32 HETNAM THI THIAZOLO-3-PHENYLISOINDOL-1-ONE FORMUL THI C16 H13 N1 O1 S1 RESIDUE THJ 5 CONECT S1 4 O1 O2 O3 S2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT S2 1 S1 END HET THJ 5 HETSYN THJ THIOSULFATE HETNAM THJ TETRATHIONATE FORMUL THJ O3 S2 2- RESIDUE THK 56 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O19 C5 C20 CONECT O19 2 C4 HO9 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C12 S51 S58 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 F18 C16 CONECT F18 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C20 3 C4 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL6 C24 CONECT CL6 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT S51 2 C10 C52 CONECT C52 4 S51 C55 H521 H522 CONECT C55 4 C52 S58 H551 H552 CONECT S58 2 C10 C55 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO9 1 O19 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H551 1 C55 CONECT H552 1 C55 END HET THK 56 HETNAM THK 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITH HETNAM 2 THK IOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL FORMUL THK C23 H27 Cl1 F1 N1 O1 S2 RESIDUE THL 55 CONECT N 3 CA C HN CONECT CA 4 N CB CT HA CONECT C 3 N O C11 CONECT O 1 C CONECT C4 3 O4 C4A N3 CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 C4A N8 N1 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 H10 CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT NA2 3 C2 HA21 HA22 CONECT N3 2 C4 C2 CONECT N1 3 C8A C2 HN1 CONECT C2 3 NA2 N3 N1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN 1 N CONECT HA 1 CA CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT HN1 1 N1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT HO2 1 O2 END HET THL 55 HETSYN THL TETRAHYDROFOLIC ACID; TETRAHYDROFOLATE; 5,6,7,8-TETRAHY HETSYN 2 THL DROFOLIC ACID HETNAM THL N-[4-({[(6S)-2-AMINO-4-OXO-1,4,5,6,7,8-HEXAHYDROPTERIDI HETNAM 2 THL N-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID FORMUL THL C19 H23 N7 O6 RESIDUE THM 31 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 END HET THM 31 HETSYN THM DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE HETNAM THM THYMIDINE FORMUL THM C10 H14 N2 O5 RESIDUE THN 37 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 H3'1 H3'2 CONECT C4 4 C3 C4' N5 H4 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' HO4 CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 3 S1 N5 C7 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9A O9B CONECT O9A 1 C8 CONECT O9B 2 C8 HO9 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4 1 C4 CONECT HO4 1 O4A CONECT H7 1 C7 CONECT HO9 1 O9B CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET THN 37 HETSYN THN HYDROLYZED CEPHALOTHIN HETNAM THN 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METH HETNAM 2 THN YLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL THN C14 H14 N2 O5 S2 RESIDUE THO 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB HG1 CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O END HET THO 18 HETNAM THO REDUCED THREONINE FORMUL THO C4 H11 N1 O2 RESIDUE THP 41 CONECT P2 4 O4P O5P O6P O5' CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT P1 4 O1P O2P O3P O3' CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O5' 2 P2 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P1 C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT H6 1 C6 END HET THP 41 HETNAM THP THYMIDINE-3',5'-DIPHOSPHATE FORMUL THP C10 H16 N2 O11 P2 RESIDUE THQ 23 CONECT N1 2 C1 C3 CONECT C1 3 N1 S1 H11 CONECT S1 2 C1 C2 CONECT C2 3 S1 C3 C4 CONECT C3 3 N1 C2 CM3 CONECT CM3 4 C3 HM31 HM32 HM33 CONECT C4 4 C2 C5 HC41 HC42 CONECT C5 4 C4 O7 HC51 HC52 CONECT O7 2 C5 P CONECT P 4 O7 O8 O9 O10 CONECT O8 1 P CONECT O9 2 P H91 CONECT O10 2 P H101 CONECT H11 1 C1 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT H91 1 O9 CONECT H101 1 O10 END HET THQ 23 HETNAM THQ PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] HETNAM 2 THQ ESTER FORMUL THQ C6 H10 N1 O4 P1 S1 RESIDUE THR 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET THR 17 HETNAM THR THREONINE FORMUL THR C4 H9 N1 O3 RESIDUE THS 36 CONECT P 4 O1P S2P S3P O5' CONECT O1P 1 P CONECT S2P 2 P HSP2 CONECT S3P 2 P HSP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT HSP2 1 S2P CONECT HSP3 1 S3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 END HET THS 36 HETNAM THS THYMIDINE-5'-(DITHIO)PHOSPHATE FORMUL THS C10 H15 N2 O6 P1 S2 RESIDUE THT 63 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN31 CONECT C4 4 N3 C5 HC41 HC42 CONECT C5 4 C4 S6 HC51 HC52 CONECT S6 2 C5 C7 CONECT C7 3 S6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HN31 1 N3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET THT 63 HETSYN THT C16-FATTY-ACYL-SUBSTRATE-MIMIC HETNAM THT TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER FORMUL THT C20 H39 N1 O2 S1 RESIDUE THU 30 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET THU 30 HETNAM THU TETRAHYDRODEOXYURIDINE FORMUL THU C9 H14 N2 O5 RESIDUE THV 57 CONECT O2B 2 PB H2B CONECT PB 4 O2B O3B O1B O3A CONECT O3B 2 PB H3B CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5G CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5G 2 PA C5B CONECT C5B 4 O5G C5A H5B1 H5B2 CONECT C5A 4 C5B C5 H5A1 H5A2 CONECT C5 3 C5A C4 S1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT S1 2 C5 C2 CONECT C2 3 S1 C8 N3 CONECT C8 3 C2 O9 C9 CONECT O9 2 C8 H9 CONECT C9 4 C8 C10 C11 HA CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT N3 3 C4 C2 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H1A 1 O1A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H9 1 O9 CONECT HA 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET THV 57 HETNAM THV C2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE FORMUL THV C16 H26 N4 O8 P2 S1 RESIDUE THW 58 CONECT C10 3 C12 C9 H10 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C13 H14 CONECT C13 3 C14 C11 H13 CONECT C11 3 C13 C9 H11 CONECT C9 3 C10 C11 C8 CONECT C8 3 C9 O9 C2 CONECT O9 2 C8 H9 CONECT C2 3 C8 S1 N3 CONECT S1 2 C2 C5 CONECT C5 3 S1 C5A C4 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B PA CONECT PA 4 O5G O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT N3 3 C2 C4 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H9 1 O9 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET THW 58 HETNAM THW C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE FORMUL THW C19 H24 N4 O8 P2 S1 RESIDUE THX 126 CONECT C1' 4 C2' N1 O4' H1' CONECT C10 4 C11 C9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT C13 3 C14 N4 O6 CONECT C14 3 C13 C15 N5 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 N5 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C2 3 N1 N3 O2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C20 3 C19 C21 N6 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 N6 H231 H232 CONECT C24 3 C25 N6 O7 CONECT C25 3 C24 C26 N7 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 N7 CONECT C29 3 C28 C30 H29 CONECT C3' 4 C2' C4' O3' H3' CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 N8 CONECT C32 3 C27 C31 C33 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 N8 H341 H342 CONECT C35 3 C36 N8 O8 CONECT C36 3 C35 C37 N9 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C43 CONECT C39 3 C38 C40 N9 CONECT C4 3 C5 N3 O4 CONECT C4' 4 C3' C5' O4' H4' CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N10 CONECT C43 3 C38 C42 C44 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 N10 H451 H452 CONECT C46 3 N10 N15 O9 CONECT C5 3 C4 C5M C6 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C5 N1 H6 CONECT C7 4 C8 O3P H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C10 C8 H91 H92 CONECT N1 3 C1' C2 C6 CONECT N10 3 C42 C45 C46 CONECT N15 3 C46 H151 H152 CONECT N3 3 C2 C4 H3 CONECT N4 3 C12 C13 HN4 CONECT N5 3 C14 C17 HN5 CONECT N6 3 C20 C23 C24 CONECT N7 3 C25 C28 HN7 CONECT N8 3 C31 C34 C35 CONECT N9 3 C36 C39 HN9 CONECT O1P 1 P CONECT O2 1 C2 CONECT O2P 2 P HOP2 CONECT O3' 2 C3' HO'3 CONECT O3P 2 C7 P CONECT O4 1 C4 CONECT O4' 2 C1' C4' CONECT O5' 2 C5' P CONECT O6 1 C13 CONECT O7 1 C24 CONECT O8 1 C35 CONECT O9 1 C46 CONECT P 4 O1P O2P O3P O5' CONECT H1' 1 C1' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H37 1 C37 CONECT H4' 1 C4' CONECT H40 1 C40 CONECT H41 1 C41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H3 1 N3 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HOP2 1 O2P CONECT HO'3 1 O3' END HET THX 126 HETSYN THX CDPI3 HETNAM THX PHOSPHONIC ACID 6-({6-[6-(6-CARBAMOYL-3,6,7,8-TETRAHYDR HETNAM 2 THX O-3,6-DIAZA-AS-INDACENE-2-CARBONYL)-3,6,7,8-TETRAHYDRO- HETNAM 3 THX 3,6-DIAZA-AS-INDOCENE-2-CARBONYL]-3,6,7,8-TETRAHYDRO-3, HETNAM 4 THX 6-DIAZA-AS-INDACENE-2-CARBONL}-AMINO)-HEXYL ESTER 5-(5- HETNAM 5 THX METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHY HETNAM 6 THX DRO-FURAN-2-YLMETHYL ESTER FORMUL THX C50 H53 N10 O12 P1 RESIDUE THY 60 CONECT O2B 2 PB H2B CONECT PB 4 O2B O3B O1B O3A CONECT O3B 2 PB H3B CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5G CONECT O1A 1 PA CONECT O2A 2 PA H3A CONECT O5G 2 PA C5B CONECT C5B 4 O5G C5A H5B1 H5B2 CONECT C5A 4 C5B C5 H5A1 H5A2 CONECT C5 3 C5A C4 S1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT S1 2 C5 C2 CONECT C2 3 S1 C8 N3 CONECT C8 3 C2 O9 C9 CONECT O9 2 C8 H9 CONECT C9 4 C8 C11 C10 HA CONECT C11 4 C9 H111 H112 H113 CONECT C10 4 C9 C12 H101 H102 CONECT C12 4 C10 H121 H122 H123 CONECT N3 3 C4 C2 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H3A 1 O2A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H9 1 O9 CONECT HA 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET THY 60 HETNAM THY C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE FORMUL THY C17 H28 N4 O8 P2 S1 RESIDUE THZ 14 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 S1 CONECT S1 2 C1 C7 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET THZ 14 HETNAM THZ BENZOTHIAZOLE FORMUL THZ C7 H5 N1 S1 RESIDUE TI1 54 CONECT SG 2 CA1 HS CONECT CA1 4 SG CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 4 CG1 CE1 HD11 HD12 CONECT CE1 4 CD1 CF1 HE11 HE12 CONECT CF1 4 CE1 HF11 HF12 HF13 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD3 CD4 CONECT CD3 3 CG2 CE3 HD3 CONECT CD4 3 CG2 CE4 HD4 CONECT CE3 3 CD3 CZ2 HE3 CONECT CE4 3 CD4 CZ2 HE4 CONECT CZ2 3 CE3 CE4 HZ2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 HB31 HB32 HB33 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HS 1 SG CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HF11 1 CF1 CONECT HF12 1 CF1 CONECT HF13 1 CF1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HZ2 1 CZ2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB33 1 CB3 CONECT HXT 1 OXT END HET TI1 54 HETNAM TI1 [2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA FORMUL TI1 C19 H28 N2 O4 S1 RESIDUE TI2 63 CONECT SG 2 CA1 HS CONECT CA1 4 SG CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD3 CD4 CONECT CD3 3 CG2 CE3 HD3 CONECT CD4 3 CG2 CE4 HD4 CONECT CE3 3 CD3 CZ2 HE3 CONECT CE4 3 CD4 CZ2 HE4 CONECT CZ2 3 CE3 CE4 HZ2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 3 CB3 CD5 CD6 CONECT CD5 3 CG3 CE5 HD5 CONECT CE5 3 CD5 CZ3 HE5 CONECT CD6 3 CG3 CE6 HD6 CONECT CE6 3 CD6 CZ3 HE6 CONECT CZ3 3 CE5 CE6 OH CONECT OH 2 CZ3 HO CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HS 1 SG CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HZ2 1 CZ2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HD5 1 CD5 CONECT HE5 1 CE5 CONECT HD6 1 CD6 CONECT HE6 1 CE6 CONECT HO 1 OH CONECT HXT 1 OXT END HET TI2 63 HETNAM TI2 (2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR FORMUL TI2 C27 H28 N2 O5 S1 RESIDUE TI3 53 CONECT SG 2 CA1 HS CONECT CA1 4 SG CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 HA21 HA22 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CD3 CA3 CONECT CD3 4 N3 CG3 CG4 HD3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CD3 CB3 HG31 HG32 CONECT CG4 3 CD3 CD5 CD4 CONECT CD5 3 CG4 CE5 HD5 CONECT CD4 3 CG4 CE4 HD4 CONECT CE5 3 CD5 CZ3 HE5 CONECT CE4 3 CD4 CZ3 HE4 CONECT CZ3 3 CE5 CE4 HZ3 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HS 1 SG CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HD3 1 CD3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HD5 1 CD5 CONECT HD4 1 CD4 CONECT HE5 1 CE5 CONECT HE4 1 CE4 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET TI3 53 HETSYN TI3 RB106 HETNAM TI3 [(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLIN HETNAM 2 TI3 E) FORMUL TI3 C22 H24 N2 O4 S1 RESIDUE TIA 28 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C1' CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C6 CONECT C5 3 S1 C4 H5 CONECT C6 3 C4 O6 N6 CONECT O6 1 C6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 C2 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT H5 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET TIA 28 HETNAM TIA 2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE FORMUL TIA C9 H12 N2 O4 S1 RESIDUE TIB 41 CONECT N1 3 C2 C11 C12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 C14 H3 CONECT N4 3 C3 C5 C15 CONECT C5 4 N4 C13 H51 H52 CONECT C6 3 C7 C13 H6 CONECT C7 3 C6 CL7 C8 CONECT CL7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C12 CONECT N10 3 C9 C11 H10 CONECT C11 3 N1 N10 S11 CONECT S11 1 C11 CONECT C12 3 N1 C9 C13 CONECT C13 3 C5 C6 C12 CONECT C14 4 C3 H141 H142 H143 CONECT C15 4 N4 C16 H151 H152 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TIB 41 HETNAM TIB 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA HETNAM 2 TIB HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TIB C16 H20 Cl1 N3 S1 RESIDUE TIH 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD SD CONECT CD 3 CG CE1 HD CONECT CE1 3 CD CE2 HE1 CONECT CE2 3 CE1 SD HE2 CONECT SD 2 CG CE2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 CD CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET TIH 20 HETNAM TIH BETA(2-THIENYL)ALANINE FORMUL TIH C7 H9 N1 O2 S1 RESIDUE TIN 84 CONECT C1 4 C2 C6 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 C17 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C1 C5 HC61 HC62 CONECT C17 4 C3 C19 H171 H172 CONECT C19 4 C17 N2 H191 H192 CONECT N2 3 C19 C25 C38 CONECT C25 4 N2 C26 H251 H252 CONECT C26 4 C25 C29 H261 H262 CONECT C29 4 C26 C32 H291 H292 CONECT C32 4 C29 H321 H322 H323 CONECT C38 4 N2 C40 H381 H382 CONECT C40 3 C38 C43 C47 CONECT C43 3 C40 C44 HC43 CONECT C44 3 C43 C45 HC44 CONECT C45 3 C44 C46 C65 CONECT C46 3 C45 C47 C51 CONECT C47 3 C40 C46 HC47 CONECT C51 3 C46 C52 C56 CONECT C52 3 C51 C53 C7 CONECT C53 3 C52 C54 HC53 CONECT C54 3 C53 C55 HC54 CONECT C55 3 C54 C56 HC55 CONECT C56 3 C51 C55 HC56 CONECT C65 3 C45 O67 N1 CONECT C66 4 C68 N1 C74 HC66 CONECT O67 1 C65 CONECT C68 3 C66 O69 O70 CONECT O69 2 C68 HO69 CONECT O70 1 C68 CONECT N1 3 C65 C66 HN1 CONECT C74 4 C66 C76 H741 H742 CONECT C76 4 C74 S1 H761 H762 CONECT S1 2 C76 C82 CONECT C82 4 S1 H821 H822 H823 CONECT C7 4 C52 HC71 HC72 HC73 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT HC47 1 C47 CONECT HC53 1 C53 CONECT HC54 1 C54 CONECT HC55 1 C55 CONECT HC56 1 C56 CONECT HC66 1 C66 CONECT HO69 1 O69 CONECT HN1 1 N1 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 END HET TIN 84 HETNAM TIN 2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-ME HETNAM 2 TIN THYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-BUTYR HETNAM 3 TIN IC ACID FORMUL TIN C32 H46 N2 O3 S1 RESIDUE TIO 32 CONECT SG1 2 CB1 HG CONECT CB1 4 SG1 CA1 HB11 HB12 CONECT CA1 4 CB1 C CB2 HA11 CONECT C 3 CA1 O N CONECT O 1 C CONECT CB2 4 CA1 CG2 HB21 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N 3 C CA2 HN CONECT CA2 4 N C1 HA21 HA22 CONECT C1 3 CA2 O1 OH CONECT O1 1 C1 CONECT OH 2 C1 HOH1 CONECT HG 1 SG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA11 1 CA1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN 1 N CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HOH1 1 OH END HET TIO 32 HETSYN TIO THIORPHAN HETNAM TIO (2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE FORMUL TIO C12 H15 N1 O3 S1 RESIDUE TIT 91 CONECT C22 3 C23 C27 C21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 BR CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C21 4 C22 O07 H211 H212 CONECT C20 4 O07 C08 H201 H202 CONECT O07 2 C21 C20 CONECT BR 1 C25 CONECT C08 4 C20 C07 N04 H08 CONECT C07 4 C08 C06 O04 H07 CONECT C06 4 C07 C05 H061 H062 CONECT C05 3 C06 O03 N03 CONECT O03 1 C05 CONECT O04 2 C07 HA CONECT N01 3 C01 H011 H012 CONECT N04 3 C08 C09 H04 CONECT N02 3 C02 C03 H02 CONECT C02 4 N02 C29 C01 HB CONECT C29 4 C02 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT C01 3 N01 C02 O01 CONECT O01 1 C01 CONECT N03 3 C05 C04 H03 CONECT C04 4 N03 C28 C03 HC CONECT C28 4 C04 H281 H282 H283 CONECT C03 3 N02 C04 O02 CONECT O02 1 C03 CONECT N05 3 C10 C11 H05 CONECT C10 4 N05 C17 C09 H10 CONECT C17 4 C10 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C09 3 N04 C10 O05 CONECT O05 1 C09 CONECT C12 3 C13 C11 N06 CONECT C16 3 C15 N06 H16 CONECT C15 3 C16 C14 H15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C11 3 N05 C12 O06 CONECT O06 1 C11 CONECT N06 2 C12 C16 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H08 1 C08 CONECT H07 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT HA 1 O04 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H04 1 N04 CONECT H02 1 N02 CONECT HB 1 C02 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H03 1 N03 CONECT HC 1 C04 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H05 1 N05 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 END HET TIT 91 HETNAM TIT N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRI HETNAM 2 TIT DIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-ALANYL-L-L HETNAM 3 TIT EUCINAMIDE FORMUL TIT C32 H45 Br1 N6 O7 RESIDUE TIZ 29 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' C1M H1' CONECT C1M 3 C1' N1H S1J CONECT N1H 2 C1M C1L CONECT S1J 2 C1M C1F CONECT C1F 3 S1J C1L H1F CONECT C1L 3 N1H C1F C1K CONECT C1K 3 C1L O1B N1A CONECT O1B 1 C1K CONECT N1A 3 C1K H1A1 H1A2 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H1' 1 C1' CONECT H1F 1 C1F CONECT H1A1 1 N1A CONECT H1A2 1 N1A END HET TIZ 29 HETSYN TIZ TIAZOFURIN HETNAM TIZ (1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO HETNAM 2 TIZ -D-RIBITOL FORMUL TIZ C9 H12 N2 O5 S1 RESIDUE TK4 33 CONECT C1 3 C2 C9 S1 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 S5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT S1 4 C1 O11 O12 O13 CONECT O11 2 S1 HXT1 CONECT O12 1 S1 CONECT O13 1 S1 CONECT N2 3 C2 C21 HN2 CONECT C21 3 N2 O2 C22 CONECT O2 1 C21 CONECT C22 4 C21 H221 H222 H223 CONECT S5 4 C5 O51 O52 O53 CONECT O51 2 S5 HXT2 CONECT O52 1 S5 CONECT O53 1 S5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HXT1 1 O11 CONECT HN2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HXT2 1 O51 END HET TK4 33 HETNAM TK4 2-ACETYLAMINO-NAPTHALENE-1,5-DISULFONIC ACID FORMUL TK4 C12 H11 N1 O7 S2 RESIDUE TKL 44 CONECT O 2 C HO CONECT C 4 O CA H1 H2 CONECT CA 4 C CB NT1 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT NT1 3 CA NT2 CT5 CONECT NT2 2 NT1 NT3 CONECT NT3 2 NT2 CT4 CONECT CT4 3 NT3 CT5 CT6 CONECT CT5 3 NT1 CT4 HT5 CONECT CT6 4 CT4 N CI HT6 CONECT N 3 CT6 HN1 HN2 CONECT CI 4 CT6 CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 2 CK NZ CONECT NZ 3 CL HNZ1 HNZ2 CONECT HO 1 O CONECT H1 1 C CONECT H2 1 C CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HT5 1 CT5 CONECT HT6 1 CT6 CONECT HN1 1 N CONECT HN2 1 N CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ END HET TKL 44 HETNAM TKL (S)-2-(4-((S)-1,5-DIAMINOPENTYL)-1H-1,2,3-TRIAZOL-1-YL) HETNAM 2 TKL -4-METHYLPENTANOIC ACID FORMUL TKL C12 H25 Cl1 N5 O1 RESIDUE TL 1 END HET TL 1 HETNAM TL THALLIUM (I) ION FORMUL TL Tl1 1+ RESIDUE TL1 50 CONECT N1 2 C1 HN1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 HN21 HN22 CONECT C2 3 C1 C3 C20 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O1 C20 CONECT O1 2 C6 C7 CONECT C7 4 O1 C8 C19 H7 CONECT C8 4 C7 O2 H81 H82 CONECT O2 2 C8 C9 CONECT C9 4 O2 C10 C19 H9 CONECT C10 4 C9 O3 C18 H10 CONECT O3 2 C10 C11 CONECT C11 3 O3 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 N3 N4 CONECT N3 2 C16 HN3 CONECT N4 3 C16 HN41 HN42 CONECT C17 3 C11 C15 H17 CONECT C18 4 C10 O4 H181 H182 CONECT O4 2 C18 C19 CONECT C19 4 C7 C9 O4 H19 CONECT C20 3 C2 C6 H20 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET TL1 50 HETSYN TL1 2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-S HETSYN 2 TL1 ORBITOL HETNAM TL1 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHY HETNAM 2 TL1 DRO-D-GLUCITOL FORMUL TL1 C20 H22 N4 O4 RESIDUE TL2 50 CONECT N 2 C1 HN CONECT C1 3 N C2 N27 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 C11 H9 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C11 4 C9 C12 O15 H11 CONECT C12 4 O11 C11 C13 H12 CONECT C13 4 C12 O14 C17 H13 CONECT O14 2 C13 C18 CONECT O15 2 C11 C17 CONECT C16 3 C18 C24 H16 CONECT C17 4 C13 O15 H171 H172 CONECT C18 3 O14 C16 C20 CONECT C20 3 C18 C26 H20 CONECT C21 3 N22 N23 C26 CONECT N22 2 C21 H22 CONECT N23 3 C21 H231 H232 CONECT C24 3 C16 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C20 C21 C25 CONECT N27 3 C1 H271 H272 CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 N27 CONECT H272 1 N27 END HET TL2 50 HETSYN TL2 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6- HETSYN 2 TL2 DIANHYDRO-D-SORBITOL HETNAM TL2 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-[AMINO(IMINO) HETNAM 2 TL2 METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL FORMUL TL2 C20 H22 N4 O4 RESIDUE TL3 50 CONECT N1 2 C1 HN1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 HN21 HN22 CONECT C2 3 C1 C3 C20 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O1 C19 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 C18 H6 CONECT C7 4 C6 O2 H71 H72 CONECT O2 2 C7 C8 CONECT C8 4 O2 C9 C18 H8 CONECT C9 4 C8 O3 C17 H9 CONECT O3 2 C9 C10 CONECT C10 3 O3 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 N3 N4 CONECT N3 2 C14 HN3 CONECT N4 3 C14 HN41 HN42 CONECT C15 3 C13 C16 H15 CONECT C16 3 C10 C15 H16 CONECT C17 4 C9 O4 H171 H172 CONECT O4 2 C17 C18 CONECT C18 4 C6 C8 O4 H18 CONECT C19 3 C5 C20 H19 CONECT C20 3 C2 C19 H20 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET TL3 50 HETSYN TL3 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D- HETSYN 2 TL3 SORBITOL HETNAM TL3 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHY HETNAM 2 TL3 DRO-D-GLUCITOL FORMUL TL3 C20 H22 N4 O4 RESIDUE TL4 50 CONECT C4 3 C5 C28 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C27 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 C26 H9 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 C26 H12 CONECT C13 4 C12 O14 C24 H13 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 C23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 N21 N22 CONECT N21 2 C20 H21 CONECT N22 3 C20 H221 H222 CONECT C23 3 C15 C19 H23 CONECT C24 4 C13 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 C9 C12 O25 H26 CONECT C27 3 C7 C28 H27 CONECT C28 3 C4 C27 H28 CONECT N1 2 C2 HN1 CONECT C2 3 C4 N1 N3 CONECT N3 3 C2 HN31 HN32 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET TL4 50 HETSYN TL4 2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6- HETSYN 2 TL4 DIANHYDRO-D-SORBITOL HETNAM TL4 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO) HETNAM 2 TL4 METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL FORMUL TL4 C20 H22 N4 O4 RESIDUE TL5 31 CONECT O1 1 C1 CONECT C1 3 O1 C2 S1 CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 H91 H92 H93 CONECT S1 2 C1 C4 CONECT C4 4 S1 C3 C10 C5 CONECT C3 3 C2 C4 O2 CONECT O2 2 C3 HO2 CONECT C10 4 C4 H101 H102 H103 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C11 C7 CONECT C11 4 C6 H111 H112 H113 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C12 4 C8 H121 H122 H123 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET TL5 31 HETNAM TL5 (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1, HETNAM 2 TL5 3-DIENYL]THIOPHEN-2(5H)-ONE FORMUL TL5 C12 H16 O2 S1 RESIDUE TL6 25 CONECT O1 1 C1 CONECT C1 3 O1 S1 C2 CONECT S1 2 C1 C4 CONECT C4 4 S1 C10 C3 C5 CONECT C10 4 C4 H101 H102 H103 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 HO2 CONECT C2 3 C1 C3 C9 CONECT C9 4 C2 H91 H92 H93 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 H81 H82 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO2 1 O2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET TL6 25 HETNAM TL6 (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHI HETNAM 2 TL6 OPHEN-2(5H)-ONE FORMUL TL6 C10 H12 O2 S1 RESIDUE TLA 16 CONECT O1 1 C1 CONECT O11 2 C1 H11 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 3 C3 O4 O41 CONECT O4 1 C4 CONECT O41 2 C4 H41 CONECT H11 1 O11 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H41 1 O41 END HET TLA 16 HETNAM TLA L(+)-TARTARIC ACID FORMUL TLA C4 H6 O6 RESIDUE TLB 38 CONECT O2P 1 P CONECT P 4 O2P O1P O3P O5' CONECT O1P 2 P H1P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H3 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' C9' CONECT O3' 2 C3' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C9' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HB CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H6 H5M1 H5M2 CONECT C6 3 N1 C5 HA CONECT C9' 4 C3' O2' H9'1 H9'2 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H3 1 C4' CONECT H3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HB 1 N3 CONECT H6 1 C5M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HA 1 C6 CONECT H9'1 1 C9' CONECT H9'2 1 C9' END HET TLB 38 HETNAM TLB 2'-O,3'-C-METHYLENE-ARABINOFURANOSYL-THYMINE-5'-MONOPHO HETNAM 2 TLB SPHATE FORMUL TLB C11 H15 N2 O9 P1 RESIDUE TLC 41 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2L C3' H2' CONECT O2L 2 C2' C2L CONECT C3L 4 C2L C3' H3L1 H3L2 CONECT C2L 4 O2L C3L H2L1 H2L2 CONECT C3' 4 C4' C2' C3L O3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H3L1 1 C3L CONECT H3L2 1 C3L CONECT H2L1 1 C2L CONECT H2L2 1 C2L CONECT HO3' 1 O3' END HET TLC 41 HETSYN TLC [3.3.0]BICYCLO-ARABINO-THYMINE-5'-PHOSPHATE HETNAM TLC 2-O,3-ETHDIYL-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE FORMUL TLC C12 H17 N2 O9 P1 RESIDUE TLD 17 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 S15 CONECT C3 3 C2 C4 S17 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C13 4 C5 H131 H132 H133 CONECT S15 2 C2 HS15 CONECT S17 2 C3 HS17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HS15 1 S15 CONECT HS17 1 S17 END HET TLD 17 HETSYN TLD Toluene-3,4-dithiol HETNAM TLD 4-methylbenzene-1,2-dithiol FORMUL TLD C7 H8 S2 RESIDUE TLM 28 CONECT S1 2 C1 C4 CONECT C1 3 S1 C2 O1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 O2 CONECT C4 4 S1 C3 C5 C10 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 H81 H82 CONECT O1 1 C1 CONECT C9 4 C2 H91 H92 H93 CONECT O2 2 C3 HO2 CONECT C10 4 C4 H101 H102 H103 CONECT C11 4 C6 H111 H112 H113 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET TLM 28 HETSYN TLM 4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H- HETSYN 2 TLM THIOPHEN-2-ONE HETNAM TLM THIOLACTOMYCIN FORMUL TLM C11 H14 O2 S1 RESIDUE TLN 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' C6' CONECT O3' 2 C3' HO3' CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H3 1 N3 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO3' 1 O3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' END HET TLN 38 HETNAM TLN [(1R,3R,4R,7S)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYC HETNAM 2 TLN LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL TLN C11 H15 N2 O9 P1 RESIDUE TLP 42 CONECT N1 3 C1 C9 H1 CONECT C1 4 N1 C2 C4 H2 CONECT C2 4 C1 O1 C3 H3 CONECT O1 2 C2 H4 CONECT C3 4 C2 H5 H6 H7 CONECT C4 3 C1 O2 O3 CONECT O2 2 C4 H8 CONECT O3 1 C4 CONECT N2 2 C5 C11 CONECT C5 3 N2 C6 C7 CONECT C6 4 C5 H9 H10 H11 CONECT C7 3 C5 O4 C8 CONECT O4 2 C7 H12 CONECT C8 3 C7 C9 C10 CONECT C9 4 N1 C8 H13 H14 CONECT C10 3 C8 C11 C12 CONECT C11 3 N2 C10 H15 CONECT C12 4 C10 O5 H16 H17 CONECT O5 2 C12 P1 CONECT P1 4 O5 O6 O7 O8 CONECT O6 2 P1 H18 CONECT O7 2 P1 H19 CONECT O8 1 P1 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 O2 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 O4 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 O6 CONECT H19 1 O7 END HET TLP 42 HETSYN TLP N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE HETNAM TLP 3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-P HETNAM 2 TLP YRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID FORMUL TLP C12 H19 N2 O8 P1 RESIDUE TLX 43 CONECT N1 3 C2 C9 C1' CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C9 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 N1 N5 C8 H9 CONECT C1' 4 N1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' N' H2' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' CM' H4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT CM' 4 C4' HM'1 HM'2 HM'3 CONECT N' 3 C2' HN'1 HN'2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT HN'1 1 N' CONECT HN'2 1 N' END HET TLX 43 HETNAM TLX N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYR HETNAM 2 TLX IMIDINE FORMUL TLX C13 H27 N3 RESIDUE TM5 108 CONECT C11 4 S11 C21 O51 H11 CONECT S11 2 C11 HS11 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 C12 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 O41 C22 O52 H12 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT C42 4 C32 C52 S13 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C12 C52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT C13 4 S13 C23 O53 H13 CONECT S13 2 C42 C13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 C14 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT C14 4 O43 C24 O54 H14 CONECT C24 4 C14 O24 C34 H24 CONECT O24 2 C24 HO24 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 C54 S15 H44 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 O64 H641 H642 CONECT O64 2 C64 HO64 CONECT C15 4 S15 C25 O55 H15 CONECT S15 2 C44 C15 CONECT C25 4 C15 O25 C35 H25 CONECT O25 2 C25 HO25 CONECT C35 4 C25 O35 C45 H35 CONECT O35 2 C35 HO35 CONECT C45 4 C35 O45 C55 H45 CONECT O45 2 C45 HO45 CONECT C55 4 C45 O55 C65 H55 CONECT O55 2 C15 C55 CONECT C65 4 C55 O65 H651 H652 CONECT O65 2 C65 HO65 CONECT H11 1 C11 CONECT HS11 1 S11 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H14 1 C14 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HO64 1 O64 CONECT H15 1 C15 CONECT H25 1 C25 CONECT HO25 1 O25 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H45 1 C45 CONECT HO45 1 O45 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT HO65 1 O65 END HET TM5 108 HETNAM TM5 THIO-MALTOPENTAOSE FORMUL TM5 C30 H52 O23 S3 RESIDUE TM6 129 CONECT O41 2 C12 HO41 CONECT C12 4 O41 C22 O52 H12 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT C42 4 C32 C52 S13 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C12 C52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT C13 4 S13 C23 O53 H13 CONECT S13 2 C42 C13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 C14 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT C14 4 O43 C24 O54 H14 CONECT C24 4 C14 O24 C34 H24 CONECT O24 2 C24 HO24 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 C54 S15 H44 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 O64 H641 H642 CONECT O64 2 C64 HO64 CONECT C15 4 S15 C25 O55 H15 CONECT S15 2 C44 C15 CONECT C25 4 C15 O25 C35 H25 CONECT O25 2 C25 HO25 CONECT C35 4 C25 O35 C45 H35 CONECT O35 2 C35 HO35 CONECT C45 4 C35 O45 C55 H45 CONECT O45 2 C45 C16 CONECT C55 4 C45 O55 C65 H55 CONECT O55 2 C15 C55 CONECT C65 4 C55 O65 H651 H652 CONECT O65 2 C65 HO65 CONECT C16 4 O45 C26 O56 H16 CONECT C26 4 C16 O26 C36 H26 CONECT O26 2 C26 HO26 CONECT C36 4 C26 O36 C46 H36 CONECT O36 2 C36 HO36 CONECT C46 4 C36 C56 S17 H46 CONECT C56 4 C46 O56 C66 H56 CONECT O56 2 C16 C56 CONECT C66 4 C56 O66 H661 H662 CONECT O66 2 C66 HO66 CONECT C17 4 S17 C27 O57 H17 CONECT S17 2 C46 C17 CONECT C27 4 C17 O27 C37 H27 CONECT O27 2 C27 HO27 CONECT C37 4 C27 O37 C47 H37 CONECT O37 2 C37 HO37 CONECT C47 4 C37 O47 C57 H47 CONECT O47 2 C47 HO47 CONECT C57 4 C47 O57 C67 H57 CONECT O57 2 C17 C57 CONECT C67 4 C57 O67 H671 H672 CONECT O67 2 C67 HO67 CONECT HO41 1 O41 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H14 1 C14 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HO64 1 O64 CONECT H15 1 C15 CONECT H25 1 C25 CONECT HO25 1 O25 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H45 1 C45 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT HO65 1 O65 CONECT H16 1 C16 CONECT H26 1 C26 CONECT HO26 1 O26 CONECT H36 1 C36 CONECT HO36 1 O36 CONECT H46 1 C46 CONECT H56 1 C56 CONECT H661 1 C66 CONECT H662 1 C66 CONECT HO66 1 O66 CONECT H17 1 C17 CONECT H27 1 C27 CONECT HO27 1 O27 CONECT H37 1 C37 CONECT HO37 1 O37 CONECT H47 1 C47 CONECT HO47 1 O47 CONECT H57 1 C57 CONECT H671 1 C67 CONECT H672 1 C67 CONECT HO67 1 O67 END HET TM6 129 HETNAM TM6 THIO-MALTOHEXAOSE FORMUL TM6 C36 H62 O28 S3 RESIDUE TMA 17 CONECT N1 4 C1 C2 C3 C4 CONECT C1 4 N1 H11 H12 H13 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 H31 H32 H33 CONECT C4 4 N1 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET TMA 17 HETNAM TMA TETRAMETHYLAMMONIUM ION FORMUL TMA C4 H12 N1 1+ RESIDUE TMB 36 CONECT N 3 CT CN CA CONECT CT 4 N HCT1 HCT2 HCT3 CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 CE HD21 HD22 CONECT CE 3 CD2 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ HH1 HH2 HH3 CONECT HCT1 1 CT CONECT HCT2 1 CT CONECT HCT3 1 CT CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE 1 CE CONECT HZ 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET TMB 36 HETNAM TMB N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE FORMUL TMB C11 H21 N1 O3 RESIDUE TMC 34 CONECT O16 2 C12 H16 CONECT O18 2 C10 H18 CONECT O9 1 C11 CONECT O7 1 C6 CONECT N8 3 C17 C11 C2 CONECT N5 3 C11 C6 H5 CONECT C1 4 C10 C13 C15 C12 CONECT C10 4 O18 C1 C14 H10 CONECT C14 4 C10 C17 H142 H141 CONECT C17 4 N8 C14 C13 H17 CONECT C13 4 C1 C17 C15 H13 CONECT C15 4 C1 C13 H152 H151 CONECT C12 4 O16 C1 H122 H121 CONECT C11 3 O9 N8 N5 CONECT C6 3 O7 N5 C4 CONECT C4 3 C6 C2 C3 CONECT C2 3 N8 C4 H2 CONECT C3 4 C4 H33 H32 H31 CONECT H16 1 O16 CONECT H18 1 O18 CONECT H5 1 N5 CONECT H10 1 C10 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H2 1 C2 CONECT H33 1 C3 CONECT H32 1 C3 CONECT H31 1 C3 END HET TMC 34 HETSYN TMC (N)-METHANOCARBA-THYMIDINE HETNAM TMC 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5 HETNAM 2 TMC -METHYLPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL TMC C12 H16 N2 O4 RESIDUE TMD 35 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG2 CG1 HB CONECT CD1 4 CE CG1 HD13 HD12 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT CE 4 CD1 CZ HE2 HE3 CONECT CZ 4 CE CH HZ2 HZ3 CONECT CH 4 CZ HH1 HH2 HH3 CONECT OG2 2 CB HG2 CONECT CG1 4 CB CD1 CD2 HG1 CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HD13 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HG2 1 OG2 CONECT HG1 1 CG1 END HET TMD 35 HETNAM TMD (6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE FORMUL TMD C10 H21 N1 O3 RESIDUE TME 11 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET TME 11 HETNAM TME PROPANE FORMUL TME C3 H8 RESIDUE TMF 54 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 CP1 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 CP1 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N5 N10 HCP1 HCP2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HCP1 1 CP1 CONECT HCP2 1 CP1 END HET TMF 54 HETNAM TMF 5,10-METHYLENE-6-HYDROFOLIC ACID FORMUL TMF C20 H21 N7 O6 RESIDUE TMG 21 CONECT C2 3 N7 C6 C1 CONECT N7 2 C2 C9 CONECT C9 3 N7 C10 N8 CONECT C10 3 C9 C14 N11 CONECT C14 3 C10 S13 H14 CONECT S13 2 C14 C12 CONECT C12 3 S13 N11 H12 CONECT N11 2 C10 C12 CONECT N8 3 C9 C6 HN8 CONECT C6 3 C2 N8 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C1 H3 CONECT C1 3 C2 C3 H1 CONECT H14 1 C14 CONECT H12 1 C12 CONECT HN8 1 N8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 END HET TMG 21 HETNAM TMG 2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE FORMUL TMG C10 H7 N3 S1 RESIDUE TMH 26 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 C10 CONECT C1 4 C2 C6 C7 H1 CONECT C6 4 C1 C5 H61 H62 CONECT C5 4 C6 C4 C7 H5 CONECT C4 4 C3 C5 H41 H42 CONECT C7 4 C1 C5 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C2 H101 H102 H103 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET TMH 26 HETNAM TMH (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE FORMUL TMH C10 H16 RESIDUE TMI 42 CONECT CBB 3 CBC CBA HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CBC CBE HBD CONECT CBE 3 CBD CBF HBE CONECT CBF 3 CBE CBA HBF CONECT CBA 3 CBB CBF CAA CONECT CAA 4 CBA NAB CCA HAA CONECT NAB 3 CAA CAF CAC CONECT CAF 3 NAB CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 2 CAE CAC CONECT CAC 3 NAB NAD HAC CONECT CCA 3 CAA CCB CCF CONECT CCB 3 CCA CCC HCB CONECT CCC 3 CCB CCD HCC CONECT CCF 3 CCA CCE HCF CONECT CCE 3 CCF CCD HCE CONECT CCD 3 CCC CCE CDA CONECT CDA 3 CCD CDB CDF CONECT CDB 3 CDA CDC HDB CONECT CDC 3 CDB CDD HDC CONECT CDD 3 CDC CDE HDD CONECT CDE 3 CDD CDF HDE CONECT CDF 3 CDA CDE HDF CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HCB 1 CCB CONECT HCC 1 CCC CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HDB 1 CDB CONECT HDC 1 CDC CONECT HDD 1 CDD CONECT HDE 1 CDE CONECT HDF 1 CDF END HET TMI 42 HETSYN TMI BIFONAZOLE HETNAM TMI 1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE FORMUL TMI C22 H18 N2 RESIDUE TMJ 36 CONECT C1 4 C2 C5 H11A H12A CONECT C10 3 C12 C11 N2 CONECT C14 3 C13 C15 CL1 CONECT C13 3 C14 C12 H13 CONECT C15 3 C14 C11 H15 CONECT C12 3 C10 C13 H12 CONECT C11 3 C10 C15 H11 CONECT C6 3 C7 C5 H6 CONECT C4 3 C3 C9 C5 CONECT C2 4 C1 N1 H21 H22 CONECT C3 4 C4 N1 H31 H32 CONECT CL1 1 C14 CONECT N2 3 C10 S1 HN2 CONECT S1 4 N2 O2 O1 C8 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C8 3 S1 C9 C7 CONECT C9 3 C4 C8 H9 CONECT C7 3 C6 C8 H7 CONECT C5 3 C1 C6 C4 CONECT N1 3 C2 C3 HN1 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H6 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H7 1 C7 CONECT HN1 1 N1 END HET TMJ 36 HETSYN TMJ 7-(N-4-CHLOROPHENYL-AMINSULFONYL)-1,2,3,4-TETRAHYDROISO HETSYN 2 TMJ QUINOLINE HETNAM TMJ N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SUL HETNAM 2 TMJ FONAMIDE FORMUL TMJ C15 H15 Cl1 N2 O2 S1 RESIDUE TML 12 CONECT CM1 3 HM11 HM12 HM13 CONECT CM2 3 HM21 HM22 HM23 CONECT CM3 3 HM31 HM32 HM33 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET TML 12 HETNAM TML METHYL PART OF N-TRIMETHYLLYSINE FORMUL TML C3 H9 RESIDUE TMM 21 CONECT C1 3 C2 C6 C1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C3A CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C5A CONECT C6 3 C1 C5 H6 CONECT C1A 3 C1 O1A O2A CONECT C3A 3 C3 O3A O4A CONECT C5A 3 C5 O5A O6A CONECT O1A 1 C1A CONECT O2A 2 C1A HO2 CONECT O3A 1 C3A CONECT O4A 2 C3A HO4 CONECT O5A 1 C5A CONECT O6A 2 C5A HO6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO2 1 O2A CONECT HO4 1 O4A CONECT HO6 1 O6A END HET TMM 21 HETNAM TMM 1,3,5-BENZENETRICARBOXYLIC ACID FORMUL TMM C9 H6 O6 RESIDUE TMN 19 CONECT C 4 C1 C2 C3 N CONECT C1 4 C O1 H11 H12 CONECT C2 4 C O2 H21 H22 CONECT C3 4 C O3 H31 H32 CONECT N 3 C HN1 HN2 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N CONECT HN2 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET TMN 19 HETNAM TMN TRIS(HYDROXYMETHYL)AMINOMETHANE FORMUL TMN C4 H11 N1 O3 RESIDUE TMP 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT H6 1 C6 END HET TMP 36 HETNAM TMP THYMIDINE-5'-PHOSPHATE FORMUL TMP C10 H15 N2 O8 P1 RESIDUE TMQ 51 CONECT N1 3 C2 C3A HN CONECT C2 3 N1 N3 N24 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A N25 CONECT C3A 3 N1 C4A C8 CONECT C4A 3 C4 C3A C5 CONECT C5 3 C4A C6 C17 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3A C7 H8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C11 HN1 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O18 CONECT C14 3 C13 C15 O19 CONECT C15 3 C14 C16 O20 CONECT C16 3 C11 C15 H16 CONECT C17 4 C5 H171 H172 H173 CONECT O18 2 C13 C21 CONECT O19 2 C14 C22 CONECT O20 2 C15 C23 CONECT C21 4 O18 H211 H212 H213 CONECT C22 4 O19 H221 H222 H223 CONECT C23 4 O20 H231 H232 H233 CONECT N24 3 C2 HN21 HN22 CONECT N25 3 C4 HN51 HN52 CONECT HN 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN21 1 N24 CONECT HN22 1 N24 CONECT HN51 1 N25 CONECT HN52 1 N25 END HET TMQ 51 HETNAM TMQ TRIMETREXATE FORMUL TMQ C19 H24 N5 O3 1+ RESIDUE TMR 25 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 S4 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT S4 2 C4 C7 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET TMR 25 HETNAM TMR 2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE FORMUL TMR C7 H14 O3 S1 RESIDUE TMS 52 CONECT C1 3 C2 C3 HE2 CONECT O20 2 C20 C11 CONECT C20 4 O20 HGA HGB HGC CONECT O21 2 C21 C14 CONECT C21 4 O21 H1A H1B H1C CONECT O22 2 C22 C12 CONECT C22 4 O22 HFA HFB HFC CONECT C2 3 C1 C4 HE3 CONECT C3 3 C1 C5 C6 CONECT C4 3 C2 C7 C8 CONECT C5 3 C3 C9 HC4 CONECT C6 3 C3 C10 HC5 CONECT C7 3 C4 C11 HB6 CONECT C8 3 C4 C12 HB7 CONECT C9 3 C5 C13 HD8 CONECT C10 3 C6 C13 HD9 CONECT C11 3 O20 C7 C14 CONECT C12 3 O22 C8 C14 CONECT C13 3 C9 C10 C15 CONECT C14 3 O21 C11 C12 CONECT C15 3 C13 N1 O1 CONECT N1 3 C15 C16 H1 CONECT C16 4 N1 C17 HJB HJA CONECT O1 1 C15 CONECT C17 4 C16 C18 HKA HKB CONECT C18 4 C17 O2 HLB HLA CONECT O2 2 C18 HO2 CONECT HE2 1 C1 CONECT HGA 1 C20 CONECT HGB 1 C20 CONECT HGC 1 C20 CONECT H1A 1 C21 CONECT H1B 1 C21 CONECT H1C 1 C21 CONECT HFA 1 C22 CONECT HFB 1 C22 CONECT HFC 1 C22 CONECT HE3 1 C2 CONECT HC4 1 C5 CONECT HC5 1 C6 CONECT HB6 1 C7 CONECT HB7 1 C8 CONECT HD8 1 C9 CONECT HD9 1 C10 CONECT H1 1 N1 CONECT HJB 1 C16 CONECT HJA 1 C16 CONECT HKA 1 C17 CONECT HKB 1 C17 CONECT HLB 1 C18 CONECT HLA 1 C18 CONECT HO2 1 O2 END HET TMS 52 HETNAM TMS N-PROPYL-4-[(E)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-BENZ HETNAM 2 TMS AMIDE FORMUL TMS C21 H25 N1 O5 RESIDUE TMT 18 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C6 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 C8 CONECT C5 3 S1 C4 H5 CONECT C6 4 C2 H61 H62 H63 CONECT C7 4 N3 H71 H72 H73 CONECT C8 4 C4 H81 H82 H83 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET TMT 18 HETNAM TMT 2,3,4-TRIMETHYL-1,3-THIAZOLE FORMUL TMT C6 H10 N1 S1 1+ RESIDUE TMU 33 CONECT C1 3 S2 N3 N4 CONECT S2 2 C1 C5 CONECT N3 2 C1 C6 CONECT N4 3 C1 C7 HN4 CONECT C5 3 S2 C6 N8 CONECT C6 3 N3 C5 H6 CONECT C7 3 N4 N9 O10 CONECT N8 3 C5 O11 O12 CONECT N9 3 C7 C13 HN9 CONECT O10 1 C7 CONECT O11 1 N8 CONECT O12 1 N8 CONECT C13 4 N9 C14 H131 H132 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C17 C18 O20 CONECT O20 2 C19 C21 CONECT C21 4 O20 H211 H212 H213 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET TMU 33 HETNAM TMU N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA FORMUL TMU C12 H12 N4 O4 S1 RESIDUE TMZ 18 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 H2 CONECT N3 3 C2 C4 C6 CONECT C4 3 N3 C5 C7 CONECT C5 3 S1 C4 C8 CONECT C6 4 N3 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C5 H81 H82 H83 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET TMZ 18 HETNAM TMZ 3,4,5-TRIMETHYL-1,3-THIAZOLE FORMUL TMZ C6 H10 N1 S1 1+ RESIDUE TN1 23 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 HG CONECT C4 3 C3 C5 HF CONECT C5 3 C4 C6 HE CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 HD1 HD2 CONECT C8 4 C7 C9 HC1 HC2 CONECT C9 4 C8 C10 HB1 HB2 CONECT C10 4 C1 C9 HA1 HA2 CONECT O11 2 C2 HH CONECT HG 1 C3 CONECT HF 1 C4 CONECT HE 1 C5 CONECT HD1 1 C7 CONECT HD2 1 C7 CONECT HC1 1 C8 CONECT HC2 1 C8 CONECT HB1 1 C9 CONECT HB2 1 C9 CONECT HA1 1 C10 CONECT HA2 1 C10 CONECT HH 1 O11 END HET TN1 23 HETNAM TN1 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL FORMUL TN1 C10 H12 O1 RESIDUE TN2 26 CONECT O19 1 N17 CONECT N17 3 O19 O18 C14 CONECT O18 1 N17 CONECT C14 3 N17 C13 C15 CONECT C13 3 C14 C11 H13 CONECT C11 3 C13 CL12 C10 CONECT CL12 1 C11 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C10 H16 CONECT C10 3 C11 C16 O9 CONECT O9 2 C10 C6 CONECT C6 3 O9 C4 C7 CONECT C4 3 C6 O5 C3 CONECT O5 2 C4 HO5 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C2 H8 CONECT C2 3 C3 C8 CL20 CONECT CL20 1 C2 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 END HET TN2 26 HETNAM TN2 5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL FORMUL TN2 C12 H7 Cl2 N1 O4 RESIDUE TN3 31 CONECT CL21 1 C14 CONECT C14 3 CL21 C13 C7 CONECT C13 3 C14 C10 H13 CONECT C10 3 C13 C11 C9 CONECT C11 3 C10 O13 N20 CONECT O13 1 C11 CONECT N20 3 C11 C12 H20 CONECT C12 4 N20 H121 H122 H123 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C14 C8 O9 CONECT O9 2 C7 C5 CONECT C5 3 O9 C6 C4 CONECT C6 3 C5 O8 C1 CONECT O8 2 C6 HO8 CONECT C1 3 C6 C2 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 CL12 CONECT CL12 1 C2 CONECT H13 1 C13 CONECT H20 1 N20 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H3 1 C3 END HET TN3 31 HETNAM TN3 3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)-N-METHYLBENZAMID HETNAM 2 TN3 E FORMUL TN3 C14 H11 Cl2 N1 O3 RESIDUE TN4 55 CONECT N42 3 C41 C43 H42 CONECT C41 3 N42 O4A O41 CONECT O4A 1 C41 CONECT O41 2 C41 C4 CONECT C4 4 O41 C5 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C1 4 C6 O11 C11 C2 CONECT O11 2 C1 C11 CONECT C11 4 C1 O11 H111 H112 CONECT C2 4 C1 C3 C21 H2 CONECT C3 4 C4 C2 O31 H3 CONECT O31 2 C3 C31 CONECT C31 4 O31 H311 H312 H313 CONECT C21 4 C2 O2A C22 C2A CONECT O2A 2 C21 C22 CONECT C22 4 C21 O2A C23 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C2B C2C CONECT C2B 4 C25 H2B1 H2B2 H2B3 CONECT C2C 4 C25 H2C1 H2C2 H2C3 CONECT C2A 4 C21 H2A1 H2A2 H2A3 CONECT C43 3 N42 O4B C44 CONECT O4B 1 C43 CONECT C44 4 C43 CL4 H441 H442 CONECT CL4 1 C44 CONECT H42 1 N42 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2C3 1 C2C CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H441 1 C44 CONECT H442 1 C44 END HET TN4 55 HETSYN TN4 TNP-470 HETNAM TN4 (CHLOROACETYL)CARBAMIC ACID (3R,4S,5S,5R)-5-METHOXY-4-[ HETNAM 2 TN4 (2R,3R)-2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL]-1-OXAS HETNAM 3 TN4 PIRO[2.5]OCT-6-YL ESTER FORMUL TN4 C19 H28 Cl1 N1 O6 RESIDUE TN5 26 CONECT CL13 1 C12 CONECT C12 3 CL13 C11 C7 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 O1 CONECT C8 3 C9 O2 C7 CONECT O2 2 C8 HO2 CONECT C7 3 C12 C8 H7 CONECT O1 2 C9 C1 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N1 C3 CONECT N1 3 C4 HN11 HN12 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 CL14 CONECT CL14 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 END HET TN5 26 HETNAM TN5 2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL FORMUL TN5 C12 H9 Cl2 N1 O2 RESIDUE TNB 30 CONECT CA 4 C N CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C1 3 SG C2 C6 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT N2 3 C2 O21 O22 CONECT N4 3 C4 O41 O42 CONECT N6 3 C6 O61 O62 CONECT O21 1 N2 CONECT O22 1 N2 CONECT O41 1 N4 CONECT O42 1 N4 CONECT O61 1 N6 CONECT O62 1 N6 CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3 1 C3 CONECT H5 1 C5 END HET TNB 30 HETNAM TNB S-(2,3,6-TRINITROPHENYL)CYSTEINE FORMUL TNB C9 H8 N4 O8 S1 RESIDUE TNC 49 CONECT C2 3 C1 C3 C7 CONECT C1 3 C2 C6 HC1 CONECT C6 3 C1 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C5 C3 O1 CONECT C3 3 C2 C4 C10 CONECT O1 2 C4 HO1 CONECT C8 3 C7 C9 C11 CONECT C7 3 C2 C8 HC7 CONECT C10 3 C3 C9 O2 CONECT C9 3 C8 C10 C14 CONECT O2 2 C10 HO2 CONECT C12 4 C11 C13 C15 HC12 CONECT C11 4 C8 C12 H111 H112 CONECT C14 3 C9 C13 O3 CONECT C13 3 C12 C14 C18 CONECT O3 2 C14 HO3 CONECT C15 4 C12 C16 N1 HC15 CONECT C16 3 C15 C17 O5 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 O4 CONECT O4 2 C18 HO4 CONECT C19 3 C17 N2 O6 CONECT O5 1 C16 CONECT N2 3 C19 HN21 HN22 CONECT O6 1 C19 CONECT N1 3 C15 C20 C21 CONECT C20 4 N1 H201 H202 H203 CONECT C21 4 N1 H211 H212 H213 CONECT HC1 1 C1 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HO1 1 O1 CONECT HC7 1 C7 CONECT HO2 1 O2 CONECT HC12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO3 1 O3 CONECT HC15 1 C15 CONECT HO4 1 O4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET TNC 49 HETSYN TNC DEHYDRATED SANCYCLINE HETNAM TNC 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,5- HETNAM 2 TNC TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE FORMUL TNC C21 H20 N2 O6 RESIDUE TND 73 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' N2' C1' H2' CONECT N2' 3 C2' C7B HN2' CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A C1 H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C1 4 N6A C9 C2 H1 CONECT C9 3 C1 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C2 4 C1 C3 H21 H22 CONECT C10 3 C9 C5 C4 CONECT C5 3 C6 C10 H5 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C10 C3 H41 H42 CONECT C7B 3 N2' O7B C6B CONECT O7B 1 C7B CONECT C6B 3 C7B C5B C1B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B O2M C3B CONECT O2M 2 C4B C2M CONECT C2M 4 O2M H2M1 H2M2 H2M3 CONECT C3B 3 C4B C2B H3B CONECT C1B 3 C6B C2B H1B CONECT C2B 3 C3B C1B O1M CONECT O1M 2 C2B C1M CONECT C1M 4 O1M H1M1 H1M2 H1M3 CONECT O5' 2 C5' HO5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT H2A 1 C2A CONECT H1 1 C1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5B 1 C5B CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3B 1 C3B CONECT H1B 1 C1B CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HO5' 1 O5' END HET TND 73 HETNAM TND N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-DIMETHOXYBENZAM HETNAM 2 TND IDO]-2'-DEOXY-ADENOSINE FORMUL TND C29 H32 N6 O6 RESIDUE TNE 23 CONECT C1 4 C2 C7 N8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N8 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT N8 3 C1 C5 C9 CONECT C9 4 N8 H91 H92 H93 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET TNE 23 HETSYN TNE TROPINONE HETNAM TNE 8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE FORMUL TNE C8 H13 N1 O1 RESIDUE TNF 19 CONECT C1 3 C2 O1 C6 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT N2 3 C2 O21 O22 CONECT O1 2 C1 H1 CONECT O21 1 N2 CONECT O22 1 N2 CONECT O41 1 N4 CONECT C6 3 C1 C5 N6 CONECT C5 3 C4 C6 H5 CONECT O42 1 N4 CONECT N6 3 C6 O61 O62 CONECT O61 1 N6 CONECT O62 1 N6 CONECT H3 1 C3 CONECT H1 1 O1 CONECT H5 1 C5 END HET TNF 19 HETSYN TNF 2,4,6-TRINITROPHENOL HETNAM TNF PICRIC ACID FORMUL TNF C6 H3 N3 O7 RESIDUE TNK 51 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N8 C12 C13 CONECT N8 3 C7 C9 C17 CONECT C9 3 N8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C9 C11 HN1 CONECT C11 3 N10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C7 C11 C14 CONECT C13 4 C1 C7 H131 H132 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 N8 O17 H171 H172 CONECT O17 2 C17 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET TNK 51 HETNAM TNK 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL FORMUL TNK C22 H24 N2 O3 RESIDUE TNL 21 CONECT C1 3 C7 C2 C6 CONECT C7 4 C1 H7C1 H7C2 H7C3 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT O41 1 N4 CONECT O42 1 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT N6 3 C6 O61 O62 CONECT O61 1 N6 CONECT O62 1 N6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 END HET TNL 21 HETSYN TNL TNT HETNAM TNL 2,4,6-TRINITROTOLUENE FORMUL TNL C7 H5 N3 O6 RESIDUE TNP 38 CONECT N1 2 C2 C12 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C15 CONECT C4 3 C3 C13 H4 CONECT C5 3 C6 C13 C16 CONECT C6 3 C5 C14 C17 CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C9 C18 CONECT C9 3 C8 N10 H9 CONECT N10 3 C9 C11 C19 CONECT C11 3 N10 C12 C14 CONECT C12 3 N1 C11 C13 CONECT C13 3 C4 C5 C12 CONECT C14 3 C6 C7 C11 CONECT C15 4 C3 H151 H152 H153 CONECT C16 4 C5 H161 H162 H163 CONECT C17 4 C6 H171 H172 H173 CONECT C18 4 C8 H181 H182 H183 CONECT C19 4 N10 H191 H192 H193 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TNP 38 HETNAM TNP 3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM FORMUL TNP C17 H19 N2 1+ RESIDUE TNR 41 CONECT OXT 2 C HB CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HCA CONECT N 3 CA H H2 CONECT CB 4 CA O1 HB2 HB3 CONECT O1 2 CB C1 CONECT C1 4 O1 C2 O5 HC1 CONECT C2 4 C1 N2 C3 HC2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 HC81 HC82 HC83 CONECT O7 1 C7 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT HB 1 OXT CONECT HCA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HN2 1 N2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 END HET TNR 41 HETNAM TNR O-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL)-L-SERI HETNAM 2 TNR NE FORMUL TNR C11 H20 N2 O8 RESIDUE TNS 48 CONECT O22 1 C20 CONECT C20 3 O22 O21 C19 CONECT O21 2 C20 HO21 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 N15 H161 H162 CONECT N15 3 C16 C23 C14 CONECT C23 4 N15 H231 H232 H233 CONECT C14 3 N15 C13 C9 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C9 3 C14 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 C8 CONECT C8 3 C11 C7 H8 CONECT C7 3 C8 C3 H7 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 N24 CONECT C1 3 C2 C6 H1 CONECT N24 3 C6 O26 O25 CONECT O26 1 N24 CONECT O25 1 N24 CONECT HO21 1 O21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET TNS 48 HETSYN TNS 5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL)AMINO] HETSYN 2 TNS PENTANOIC ACID HETNAM TNS N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANO HETNAM 2 TNS IC ACID FORMUL TNS C20 H22 N2 O4 RESIDUE TNT 43 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN2 HN3 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' N1' N2' CONECT N1' 2 C7' HN'1 CONECT N2' 3 C7' HN'2 HN'3 CONECT CA 4 O1 CB HA1 HA2 CONECT O1 2 C1 CA CONECT CB 4 CA CA' HB1 HB2 CONECT CA' 4 CB O1' HA'1 HA'2 CONECT O1' 2 C1' CA' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN'1 1 N1' CONECT HN'2 1 N2' CONECT HN'3 1 N2' CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA'1 1 CA' CONECT HA'2 1 CA' END HET TNT 43 HETNAM TNT 1,3-BIS(AMIDINOPHENOXY)PROPANE FORMUL TNT C17 H20 N4 O2 RESIDUE TNV 43 CONECT PA 4 O1A O2A O3A C9' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O3G 2 PG H3G CONECT C9' 4 PA O9' H9'1 H9'2 CONECT O9' 2 C9' C7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C7' 4 O9' C8' C6' H7' CONECT C6' 4 C7' N9 H6'1 H6'2 CONECT N9 3 C6' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H2G 1 O2G CONECT H3G 1 O3G CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7' 1 C7' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 END HET TNV 43 HETSYN TNV TENOFOVIR-DIPHOSPHATE HETNAM TNV [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-TRIPHO HETNAM 2 TNV SPHATE FORMUL TNV C9 H16 N5 O10 P3 RESIDUE TOA 26 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT N3 4 C3 HN31 HN32 HN33 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET TOA 26 HETNAM TOA 3-DEOXY-3-AMINO GLUCOSE FORMUL TOA C6 H14 N1 O5 1+ RESIDUE TOB 26 CONECT C1 4 C2 C6 N1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT N1 4 C1 HN11 HN12 HN13 CONECT N3 4 C3 HN31 HN32 HN33 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET TOB 26 HETNAM TOB 1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE FORMUL TOB C6 H16 N2 O2 2+ RESIDUE TOC 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 N6 H61 H62 CONECT N2 4 C2 HN21 HN22 HN23 CONECT N6 4 C6 HN61 HN62 HN63 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 CONECT HO1 1 O1 CONECT HO4 1 O4 END HET TOC 27 HETNAM TOC 2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE FORMUL TOC C6 H16 N2 O3 2+ RESIDUE TOE 26 CONECT O2' 1 CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' CE' HD'1 HD'2 CONECT CE' 4 CD' OF' HE'1 HE'2 CONECT OF' 2 CE' CG' CONECT CG' 4 OF' CH' HG'1 HG'2 CONECT CH' 4 CG' OI' HH'1 HH'2 CONECT OI' 2 CH' CK' CONECT CK' 4 OI' HK'1 HK'2 HK'3 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HH'1 1 CH' CONECT HH'2 1 CH' CONECT HK'1 1 CK' CONECT HK'2 1 CK' CONECT HK'3 1 CK' END HET TOE 26 HETNAM TOE 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL FORMUL TOE C7 H15 O4 1- RESIDUE TOH 22 CONECT O8 1 C9 CONECT C9 3 O8 C10 C8 CONECT C10 3 C9 O11 O10 CONECT O11 2 C10 HO11 CONECT O10 1 C10 CONECT C8 3 C9 C7 H81 CONECT C7 3 C8 C1 H71 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 O2 CONECT O2 2 C2 HO2 CONECT HO11 1 O11 CONECT H81 1 C8 CONECT H71 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 END HET TOH 22 HETNAM TOH (3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID FORMUL TOH C10 H8 O4 RESIDUE TOL 38 CONECT C1 4 F1 F2 F3 C2 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 O1 C5 CONECT O1 2 C3 C4 CONECT C4 4 O1 H41 H42 H43 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C2 C7 C11 CONECT C13 3 C8 S1 N1 CONECT S1 1 C13 CONECT N1 3 C13 C14 C15 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 N1 C16 H151 H152 CONECT C16 3 C15 O2 O3 CONECT O2 1 C16 CONECT O3 2 C16 HO3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO3 1 O3 END HET TOL 38 HETNAM TOL TOLRESTAT FORMUL TOL C16 H14 F3 N1 O3 S1 RESIDUE TOM 25 CONECT O8 1 C9 CONECT C9 3 O8 C10 C8 CONECT C10 3 C9 O11 O10 CONECT O11 2 C10 HO11 CONECT O10 1 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C1 H7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 O2 CONECT O2 2 C2 C11 CONECT C11 4 O2 H111 H112 H113 CONECT HO11 1 O11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET TOM 25 HETNAM TOM 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID FORMUL TOM C11 H10 O4 RESIDUE TON 51 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O1 C16 CONECT O1 2 C15 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 HO3 CONECT C16 3 C15 C17 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C5 CONECT C5 4 C18 C8 C7 C6 CONECT C8 4 C5 H81 H82 H83 CONECT C7 4 C5 H71 H72 H73 CONECT C6 4 C5 C9 H61 H62 CONECT C9 4 C6 C12 C11 C10 CONECT C12 4 C9 H121 H122 H123 CONECT C11 4 C9 H111 H112 H113 CONECT C10 4 C9 H101 H102 H103 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3 1 O3 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET TON 51 HETNAM TON 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANO HETNAM 2 TON L FORMUL TON C18 H30 O3 RESIDUE TOP 39 CONECT C1 3 N2 C8 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N5 CONECT N4 3 C3 HN41 HN42 CONECT N5 2 C3 C6 CONECT C6 3 N5 N7 C8 CONECT N7 3 C6 HN71 HN72 CONECT C8 3 C1 C6 C9 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C21 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C15 CONECT O13 2 C12 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C15 3 C12 O16 C18 CONECT O16 2 C15 C17 CONECT C17 4 O16 H171 H172 H173 CONECT C18 3 C15 O19 C21 CONECT O19 2 C18 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C21 3 C10 C18 H21 CONECT H1 1 C1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 END HET TOP 39 HETNAM TOP TRIMETHOPRIM FORMUL TOP C14 H18 N4 O3 RESIDUE TOS 18 CONECT S 3 O1S O2S C1 CONECT O1S 1 S CONECT O2S 2 S HOS2 CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C4 H1 H2A H3A CONECT HOS2 1 O2S CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT H3A 1 C END HET TOS 18 HETNAM TOS P-SULFINOTOLUENE FORMUL TOS C7 H8 O2 S1 RESIDUE TOT 115 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 H4 CONECT N5 3 C6 C7 C11 CONECT C6 4 N5 H61 H62 H63 CONECT C7 3 N5 C8 S9 CONECT C8 3 C7 C18 H8 CONECT S9 2 C7 C10 CONECT C10 3 C1 S9 C11 CONECT C11 3 C4 N5 C10 CONECT C12 3 C13 C17 N21 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C8 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 3 C12 C20 C22 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 4 C24 C26 C28 C29 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C26 C56 H271 H272 CONECT C28 4 N25 H281 H282 H283 CONECT C29 4 N25 H291 H292 H293 CONECT C31 3 C32 C40 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C41 H34 CONECT N35 3 C36 C37 C41 CONECT C36 4 N35 H361 H362 H363 CONECT C37 3 N35 C38 S39 CONECT C38 3 C37 C48 H38 CONECT S39 2 C37 C40 CONECT C40 3 C31 S39 C41 CONECT C41 3 C34 N35 C40 CONECT C42 3 C43 C47 N51 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 C48 CONECT C48 3 C38 C47 C49 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 N51 H50 CONECT N51 3 C42 C50 C52 CONECT C52 4 N51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 N55 H541 H542 CONECT N55 4 C54 C56 C58 C59 CONECT C56 4 C27 N55 H561 H562 CONECT C58 4 N55 H581 H582 H583 CONECT C59 4 N55 H591 H592 H593 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H38 1 C38 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 END HET TOT 115 HETNAM TOT 1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS- HETNAM 2 TOT 4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDE HETNAM 3 TOT NE)-QUINOLINIUM FORMUL TOT C49 H58 N6 S2 4+ RESIDUE TOU 8 CONECT C 3 S N1 N2 CONECT S 1 C CONECT N1 3 C HN11 HN12 CONECT N2 3 C HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET TOU 8 HETNAM TOU THIOUREA FORMUL TOU C1 H4 N2 S1 RESIDUE TOX 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 O1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT O2 2 O1 HO2 CONECT O1 2 NE1 O2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HO2 1 O2 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TOX 30 HETSYN TOX 1-HYDROPEROXY-L-TRYPTOPHAN HETNAM TOX 2-AMINO-3-(1-HYDROPEROXY-1H-INDOL-3-YL)PROPAN-1-OL FORMUL TOX C11 H14 N2 O3 RESIDUE TOY 69 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN22 CONECT C31 4 C21 C41 H311 H312 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H41O CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 H611 H612 CONECT N61 3 C61 HN61 HN62 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 HN11 HN12 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 HN1 HN2 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 H52O CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 C13 CONECT C13 4 O62 C23 O53 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 H23O CONECT C33 4 C23 N33 C43 H33 CONECT N33 3 C33 HN31 HN32 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 H43O CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 H63O CONECT H11 1 C11 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H41 1 C41 CONECT H41O 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HN61 1 N61 CONECT HN62 1 N61 CONECT H12 1 C12 CONECT HN11 1 N12 CONECT HN12 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT HN1 1 N32 CONECT HN2 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H52O 1 O52 CONECT H62 1 C62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H23O 1 O23 CONECT H33 1 C33 CONECT HN31 1 N33 CONECT HN32 1 N33 CONECT H43 1 C43 CONECT H43O 1 O43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H63O 1 O63 END HET TOY 69 HETSYN TOY 4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-HYDRO HETSYN 2 TOY XY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-CYCLOHEXYLOXY]-6 HETSYN 3 TOY -HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL HETNAM TOY TOBRAMYCIN FORMUL TOY C18 H37 N5 O9 RESIDUE TP1 39 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' C1' H1' CONECT C1' 4 N1' H1'1 H1'2 H1'3 CONECT N1 3 C8' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 HM51 HM52 HM53 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M END HET TP1 39 HETNAM TP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE FORMUL TP1 C12 H18 N4 O5 RESIDUE TP2 41 CONECT S1 2 C2 HS1 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 4 C2 N4 HC31 HC32 CONECT N4 3 C3 C5 HN41 CONECT C5 3 N4 C6 O21 CONECT C6 4 C5 N7 C20 HC61 CONECT N7 3 C6 S8 C18 CONECT S8 4 N7 C9 O16 O17 CONECT C9 3 S8 C10 C14 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H131 CONECT C14 3 C9 C13 H141 CONECT C15 4 C12 H151 H152 H153 CONECT O16 1 S8 CONECT O17 1 S8 CONECT C18 4 N7 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C6 C19 H201 H202 CONECT O21 1 C5 CONECT HS1 1 S1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HN41 1 N4 CONECT HC61 1 C6 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET TP2 41 HETNAM TP2 N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL FORMUL TP2 C14 H20 N2 O3 S2 RESIDUE TP3 49 CONECT C1 4 C2 C5 HC11 HC12 CONECT C2 4 C1 N3 HC21 HC22 CONECT N3 3 C2 C4 S9 CONECT C4 4 N3 C5 C6 HC41 CONECT C5 4 C1 C4 HC51 HC52 CONECT C6 3 C4 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO81 CONECT S9 4 N3 C10 O11 O12 CONECT C10 3 S9 C13 C17 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C13 3 C10 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H161 CONECT C17 3 C10 C16 H171 CONECT C18 3 C15 N19 O24 CONECT N19 3 C18 C20 H191 CONECT C20 4 N19 C21 C25 H201 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 O28 O29 CONECT O24 1 C18 CONECT C25 3 C20 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 H271 CONECT O28 2 C23 H281 CONECT O29 1 C23 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HO81 1 O8 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 N19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H271 1 O27 CONECT H281 1 O28 END HET TP3 49 HETSYN TP3 SP-722 HETNAM TP3 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE FORMUL TP3 C17 H20 N2 O9 S1 RESIDUE TP4 59 CONECT C1 4 C2 C5 HC11 HC12 CONECT C2 4 C1 N3 HC21 HC22 CONECT N3 3 C2 C4 S9 CONECT C4 4 N3 C5 C6 HC41 CONECT C5 4 C1 C4 HC51 HC52 CONECT C6 3 C4 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C30 HN81 CONECT S9 4 N3 C10 O11 O12 CONECT C10 3 S9 C13 C17 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C13 3 C10 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H161 CONECT C17 3 C10 C16 H171 CONECT C18 3 C15 N19 O24 CONECT N19 3 C18 C20 H191 CONECT C20 4 N19 C21 C25 H201 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 O28 O29 CONECT O24 1 C18 CONECT C25 3 C20 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 H271 CONECT O28 2 C23 H281 CONECT O29 1 C23 CONECT C30 4 N8 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O33 O34 CONECT O33 2 C32 H331 CONECT O34 1 C32 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN81 1 N8 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 N19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H271 1 O27 CONECT H281 1 O28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 O33 END HET TP4 59 HETSYN TP4 SP-876 HETNAM TP4 N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROL HETNAM 2 TP4 INYL]-3-AMINO-PROPANOIC ACID FORMUL TP4 C20 H25 N3 O10 S1 RESIDUE TP5 14 CONECT C4 3 S1 C1 HC4 CONECT S1 2 C4 C5 CONECT C5 3 S1 C3 HC5 CONECT C3 3 C5 C1 HC3 CONECT C1 3 C4 C3 C2 CONECT C2 3 C1 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 HN1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC3 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET TP5 14 HETNAM TP5 THIOPHENE-3-CARBOXIMIDAMIDE FORMUL TP5 C5 H6 N2 S1 RESIDUE TP6 56 CONECT O2P 2 P H2P CONECT P 4 O2P O3P O1P O27 CONECT O3P 2 P H3P CONECT O1P 1 P CONECT O27 2 P C19 CONECT C19 4 O27 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C9 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O2 N3 CONECT O2 1 C4 CONECT N3 3 C4 C2 H3 CONECT C6 3 N5 O4 N7 CONECT O4 1 C6 CONECT N7 3 C6 C8 C10 CONECT C8 3 C9 N7 N1 CONECT N1 3 C8 C2 H1 CONECT C2 3 N3 N1 O1 CONECT O1 1 C2 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 HA CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HA 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET TP6 56 HETNAM TP6 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) HETNAM 2 TP6 1-PHOSPHATE FORMUL TP6 C15 H25 N4 O11 P1 RESIDUE TP7 45 CONECT N 3 CA C1 HN CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P CB CONECT CB 4 O4P CA CG HB CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT CA 4 N CB C HA CONECT CG 4 CB HG1 HG2 HG3 CONECT O1 2 C1 HO1 CONECT C1 4 N O1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 S7 H71 H72 CONECT S7 2 C7 HS7 CONECT HN 1 N CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HB 1 CB CONECT HXT 1 OXT CONECT HA 1 CA CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HS7 1 S7 END HET TP7 45 HETNAM TP7 PHOSPHORIC ACID N-(1-HYDROXY-7-MERCAPTO-HEPTYL)THREONIN HETNAM 2 TP7 E ESTER FORMUL TP7 C11 H24 N1 O7 P1 S1 RESIDUE TP8 56 CONECT C8 3 C2 C9 O8 CONECT C5 3 C4 C6 S1 CONECT C4 3 C5 N3 CM4 CONECT N3 3 C4 C2 C7, CONECT C2 3 C8 N3 S1 CONECT C6 4 C5 C7 H61 H62 CONECT O3C 1 PC CONECT PC 4 O3C O1C O2C O10 CONECT O1C 1 PC CONECT O2C 2 PC H2C CONECT O10 2 PC C10 CONECT C10 4 O10 C9 H101 H102 CONECT C9 3 C8 C10 H9 CONECT O8 2 C8 HO8 CONECT C7, 4 N3 C5, H7,1 H7,2 CONECT C5, 4 C7, C4, C6, H5, CONECT C4, 3 C5, N4, N3, CONECT N4, 2 C4, H4, CONECT N3, 2 C4, C2, CONECT C2, 3 N3, CM2 N1, CONECT CM2 4 C2, HM21 HM22 HM23 CONECT N1, 2 C2, C6, CONECT C6, 3 C5, N1, H6, CONECT CM4 4 C4 HM41 HM42 HM43 CONECT S1 2 C5 C2 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 1 PB CONECT O3B 1 PB CONECT O1B 2 PB H1B CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2C 1 O2C CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1B 1 O1B CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7,1 1 C7, CONECT H7,2 1 C7, CONECT H5, 1 C5, CONECT H6, 1 C6, CONECT H4, 1 N4, CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET TP8 56 HETSYN TP8 PUTATIVE ENOL(ATE)-THDP REACTION INTERMEDIATE HETNAM TP8 5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1 HETNAM 2 TP8 Z)-1-HYDROXY-3-(PHOSPHONOOXY)PROP-1-EN-1-YL]-3-{[(4Z)-4 HETNAM 3 TP8 -IMINO-2-METHYL-4,5-DIHYDROPYRIMIDIN-5-YL]METHYL}-4-MET HETNAM 4 TP8 HYL-1,3-THIAZOL-3-IUM FORMUL TP8 C15 H21 N4 O12 P3 S1 2- RESIDUE TP9 43 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C4 HN3 CONECT S1 2 C5 HS1 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 1 PB CONECT H1B 1 O1B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HS1 1 S1 CONECT HN3 1 N3 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET TP9 43 HETNAM TP9 (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}- HETNAM 2 TP9 3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE FORMUL TP9 C11 H18 N4 O7 P2 S1 2- RESIDUE TPA 22 CONECT C1 4 C2 C3 N H1 CONECT C2 4 C1 C3 C1' H2 CONECT C3 4 C1 C2 H31 H32 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 4 C1 HN1 HN2 HN3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET TPA 22 HETNAM TPA TRANS-2-PHENYLCYCLOPROPYLAMINE FORMUL TPA C9 H12 N1 1+ RESIDUE TPB 44 CONECT C1 3 N7 C2 C6 CONECT N7 3 C1 C8 HN7 CONECT C2 3 C1 C21 C3 CONECT C21 4 C2 H211 H212 H213 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C41 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C61 CONECT C61 4 C6 H611 H612 H613 CONECT C8 3 N7 N1 C7 CONECT N1 2 C8 C9 CONECT C9 3 N1 N5 N3 CONECT N5 3 C9 C11 HN5 CONECT N3 2 C9 C10 CONECT C10 3 N3 C7 H10 CONECT C7 3 C8 C10 H7 CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 2 C14 N6 CONECT N6 1 C17 CONECT C41 4 C4 H411 H412 H413 CONECT HN7 1 N7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET TPB 44 HETNAM TPB 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO] HETNAM 2 TPB -BENZONITRILE FORMUL TPB C20 H19 N5 RESIDUE TPC 34 CONECT S5' 2 C5' P CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H1 CONECT O3' 2 C3' H3' CONECT P 4 S5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HO2P CONECT OP3 2 P HO3P CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT HO2P 1 OP2 CONECT HO3P 1 OP3 END HET TPC 34 HETNAM TPC 5'-THIO-2'-DEOXY-CYTOSINE PHOSPHONIC ACID FORMUL TPC C9 H14 N3 O6 P1 S1 RESIDUE TPD 29 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 3 C9 C11 S14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 S14 H13 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 S7 HN8 CONECT S14 2 C10 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 END HET TPD 29 HETNAM TPD N-(2-THIENYLMETHYL)-2,5-THIOPHENEDISULFONAMIDE FORMUL TPD C9 H10 N2 O4 S4 RESIDUE TPE 56 CONECT C1B 3 C2B C6B O3B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HPA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HPB2 CONECT O3B 2 C1B PB CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CR CONECT CR 3 O3' OR CHR CONECT OR 1 CR CONECT CHR 4 CR HHR3 HHR2 HHR1 CONECT C2' 4 C3' C1' H2'2 H2'1 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M3 H5M2 H5M1 CONECT C6 3 N1 C5 H6 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HPA2 1 O2A CONECT HPB2 1 O2B CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HHR3 1 CHR CONECT HHR2 1 CHR CONECT HHR1 1 CHR CONECT H2'2 1 C2' CONECT H2'1 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M3 1 C5M CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT H6 1 C6 END HET TPE 56 HETNAM TPE 3'-O-ACETYLTHYMIDINE-(5' DIPHOSPHATE PHENYL ESTER) FORMUL TPE C18 H22 N2 O12 P2 RESIDUE TPF 34 CONECT O 2 C1 HO CONECT C1 4 O C2 C5 C8 CONECT C2 4 C1 N1 HC21 HC22 CONECT C5 4 C1 N4 HC51 HC52 CONECT C8 3 C1 C9 C13 CONECT N1 3 C2 C3 N3 CONECT C3 3 N1 N2 HC3 CONECT N3 2 N1 C4 CONECT N2 2 C3 C4 CONECT C4 3 N3 N2 HC4 CONECT N4 3 C5 C6 N6 CONECT C6 3 N4 N5 HC6 CONECT N6 2 N4 C7 CONECT N5 2 C6 C7 CONECT C7 3 N6 N5 HC7 CONECT C9 3 C8 C10 HC9 CONECT C13 3 C8 C12 F2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 F1 C12 CONECT F1 1 C11 CONECT C12 3 C13 C11 H12 CONECT F2 1 C13 CONECT HO 1 O CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 END HET TPF 34 HETSYN TPF FLUCONAZOLE; ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4 HETSYN 2 TPF -TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL; ELAZ HETSYN 3 TPF OR; TRIFLUCAN; BIOZOLENE HETNAM TPF 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PRO HETNAM 2 TPF PAN-2-OL FORMUL TPF C13 H12 F2 N6 O1 RESIDUE TPG 89 CONECT OBB 1 CBF CONECT CBF 3 OBB NBE CBG CONECT NBE 3 CBF CBM HBE CONECT CBM 3 NBE NBV NBN CONECT NBV 3 CBM CBZ CBW CONECT CBZ 4 NBV HBZ1 HBZ2 HBZ3 CONECT CBW 4 NBV HBW1 HBW2 HBW3 CONECT NBN 2 CBM CBO CONECT CBO 3 NBN CBG NBP CONECT CBG 3 CBF CBO NBH CONECT NBH 3 CBG CBC CBI CONECT CBC 4 NBH HBC1 HBC2 HBC3 CONECT CBI 4 NBH NBP HBI1 HBI2 CONECT NBP 3 CBO CBI CBQ CONECT CBQ 4 NBP OBR CBX HBQ CONECT OBR 2 CBQ CBS CONECT CBX 4 CBQ OCA CBY HBX CONECT OCA 2 CBX HCA CONECT CBY 4 CBX OCB CBS HBY CONECT OCB 2 CBY HCB CONECT CBS 4 OBR CBY CBT HBS CONECT CBT 4 CBS OBU HBT1 HBT2 CONECT OBU 2 CBT PBK CONECT PBK 4 OBU OBL OBJ OBD CONECT OBL 1 PBK CONECT OBJ 2 PBK HBJ CONECT OBD 2 PBK PAZ CONECT PAZ 4 OBD OBA OAY OAX CONECT OBA 1 PAZ CONECT OAY 2 PAZ HAY CONECT OAX 2 PAZ PAT CONECT PAT 4 OAX OAU OAS O5' CONECT OAU 1 PAT CONECT OAS 2 PAT HAS CONECT O5' 2 PAT C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HBE 1 NBE CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBZ3 1 CBZ CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBW3 1 CBW CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBQ 1 CBQ CONECT HBX 1 CBX CONECT HCA 1 OCA CONECT HBY 1 CBY CONECT HCB 1 OCB CONECT HBS 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBJ 1 OBJ CONECT HAY 1 OAY CONECT HAS 1 OAS CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET TPG 89 HETNAM TPG 2,2,7-TRIMETHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE FORMUL TPG C23 H35 N10 O18 P3 RESIDUE TPH 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O1 O2 HC CONECT O1 2 C HO1 CONECT O2 2 C HO2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET TPH 25 HETNAM TPH 2-AMINO-3-PHENYL-PROPANE-1,1-DIOL GROUP FORMUL TPH C9 H13 N1 O2 RESIDUE TPI 46 CONECT P 4 O1 O2 O3 C1 CONECT O1 2 P HO11 CONECT O2 2 P HO21 CONECT O3 1 P CONECT C1 4 P F1 F2 C3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C2 3 C3 C10 H21 CONECT C3 3 C1 C2 C4 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C11 H51 CONECT C6 3 C7 C11 H61 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C2 C9 C11 CONECT C11 3 C5 C6 C10 CONECT C12 3 C7 O4 N1 CONECT O4 1 C12 CONECT N1 3 C12 C13 HN11 CONECT C13 4 N1 C14 C15 H131 CONECT C14 3 C13 N2 O5 CONECT N2 3 C14 HN21 HN22 CONECT O5 1 C14 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O6 O7 CONECT O6 1 C17 CONECT O7 2 C17 HO71 CONECT HO11 1 O1 CONECT HO21 1 O2 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H81 1 C8 CONECT H91 1 C9 CONECT HN11 1 N1 CONECT H131 1 C13 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO71 1 O7 END HET TPI 46 HETNAM TPI 4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALE HETNAM 2 TPI NE-2-CARBONYL]-AMINO}-BUTYRIC ACID FORMUL TPI C17 H17 F2 N2 O7 P1 RESIDUE TPL 28 CONECT N 3 CA H H2 CONECT CA 4 N CB1 C HA CONECT CB1 4 CA CG HB1 HB2 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CD1 CE2 HE1 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ3 CZ2 HH2 CONECT C 4 CA OXT HC1 HC2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HE1 1 NE1 CONECT HZ3 1 CZ3 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HC1 1 C CONECT HC2 1 C CONECT HXT 1 OXT END HET TPL 28 HETSYN TPL 2-AMINO-3-(1H-INDOL-3-YL)-PROPAN-1-OL HETNAM TPL TRYPTOPHANOL FORMUL TPL C11 H14 N2 O1 RESIDUE TPM 33 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C5 3 C6 C4 HC51 CONECT C6 3 C1 C5 HC61 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 N2 HC71 HC72 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C7 C8 HN21 CONECT C8 3 N2 N3 C9 CONECT N3 3 C8 C12 HN31 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N3 C11 H121 H122 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN31 1 N3 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET TPM 33 HETNAM TPM 2-(4-AMINOBENZYLAMINO)-3,4,5,6-TETRAHYDROPYRIDINIUM FORMUL TPM C12 H18 N3 1+ RESIDUE TPN 37 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N1 3 C8' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 HM51 HM52 HM53 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M END HET TPN 37 HETNAM TPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE FORMUL TPN C11 H17 N4 O5 1+ RESIDUE TPO 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB P CONECT P 4 OG1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HXT 1 OXT END HET TPO 22 HETSYN TPO PHOSPHONOTHREONINE HETNAM TPO PHOSPHOTHREONINE FORMUL TPO C4 H10 N1 O6 P1 RESIDUE TPP 44 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 1 PB CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HOA2 1 O2A CONECT HOB2 1 O2B END HET TPP 44 HETNAM TPP THIAMINE DIPHOSPHATE FORMUL TPP C12 H18 N4 O7 P2 S1 RESIDUE TPR 33 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C1 C5 HC6 CONECT C7 4 C2 HC71 HC72 HC73 CONECT S8 4 C5 O9 O10 N CONECT O9 1 S8 CONECT O10 1 S8 CONECT N 3 S8 CD CA CONECT CD 4 N CG HCD1 HCD2 CONECT CG 4 CD CB HCG1 HCG2 CONECT CB 4 CG CA HCB1 HCB2 CONECT CA 4 N CB C HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HC1 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCA 1 CA CONECT HXT 1 OXT END HET TPR 33 HETNAM TPR TOSYL-D-PROLINE FORMUL TPR C12 H15 N1 O4 S1 RESIDUE TPS 39 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N3 3 C2 C4 C7A CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 P1 CONECT N1A 2 C2A C6A CONECT C2A 3 CM2 N1A N3A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A H41N H42N CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A CONECT C7A 4 N3 C5A H7A1 H7A2 CONECT P1 4 O7 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H41N 1 N4A CONECT H42N 1 N4A CONECT H6A 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HO2 1 O2 END HET TPS 39 HETNAM TPS THIAMIN PHOSPHATE FORMUL TPS C12 H17 N4 O4 P1 S1 RESIDUE TPT 30 CONECT PT1 3 N1 N2 N3 CONECT N1 3 PT1 C1 C5 CONECT N2 3 PT1 C6 C10 CONECT N3 3 PT1 C11 C15 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 N2 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N2 C9 C11 CONECT C11 3 N3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET TPT 30 HETNAM TPT 2,2':6',2''-TERPYRIDINE PLATINUM(II) FORMUL TPT C15 H11 N3 Pt1 RESIDUE TPV 75 CONECT O1 2 C2 C6 CONECT C2 3 O1 C3 O7 CONECT C3 3 C2 C4 C20 CONECT C4 3 C3 C5 O8 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 O1 C5 C9 C12 CONECT O7 1 C2 CONECT O8 2 C4 HO81 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C20 4 C3 C21 C23 H201 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C20 C24 C29 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 N28 C29 CONECT N28 3 C27 S30 H281 CONECT C29 3 C23 C27 H291 CONECT S30 4 N28 O31 O32 C33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT C33 3 S30 N34 C38 CONECT N34 2 C33 C35 CONECT C35 3 N34 C36 H351 CONECT C36 3 C35 C37 C39 CONECT C37 3 C36 C38 H371 CONECT C38 3 C33 C37 H381 CONECT C39 4 C36 F40 F41 F42 CONECT F40 1 C39 CONECT F41 1 C39 CONECT F42 1 C39 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO81 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 N28 CONECT H291 1 C29 CONECT H351 1 C35 CONECT H371 1 C37 CONECT H381 1 C38 END HET TPV 75 HETSYN TPV TIPRANAVIR HETNAM TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL HETNAM 2 TPV -5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROM HETNAM 3 TPV ETHYL)-2-PYRIDINESULFONAMIDE FORMUL TPV C31 H33 F3 N2 O5 S1 RESIDUE TPW 45 CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT C35 4 C5' C3 H351 H352 CONECT C2 3 S1 C3 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 C5 C4A C3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 2 P1 H12 CONECT O13 1 P1 CONECT P2 4 O11 O21 O22 O23 CONECT O21 2 P2 H21 CONECT O22 1 P2 CONECT O23 2 P2 H23 CONECT N1' 2 C2' C6' CONECT C2' 3 C2A N1' N3' CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C35 C4' C6' CONECT C6' 3 N1' C5' H6' CONECT C3 3 C35 C2 C4 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H351 1 C35 CONECT H352 1 C35 CONECT H2 1 C2 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H12 1 O12 CONECT H21 1 O21 CONECT H23 1 O23 CONECT H6' 1 C6' CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET TPW 45 HETSYN TPW 3-DEAZA-THDP HETNAM TPW 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLT HETNAM 2 TPW HIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE FORMUL TPW C13 H19 N3 O7 P2 S1 RESIDUE TPX 40 CONECT C 3 CA O H CONECT CA 4 C CB CD HA CONECT CB 4 CA CC CK HB CONECT CC 3 CB OA OB CONECT CD 4 CA CE HD2 HD1 CONECT CE 4 CD HE3 HE2 HE1 CONECT O 1 C CONECT OA 2 CC HOA CONECT OB 1 CC CONECT CK 4 CB N HK2 HK1 CONECT N 3 CK S HN1 CONECT OC 1 S CONECT OD 1 S CONECT S 4 N OC OD CF CONECT CF 3 S CG1 CG2 CONECT CG1 3 CF CH1 HG1 CONECT CG2 3 CF CH2 HG2 CONECT CH1 3 CG1 CI HH1 CONECT CH2 3 CG2 CI HH2 CONECT CI 3 CH1 CH2 CJ CONECT CJ 4 CI HJ3 HJ2 HJ1 CONECT H 1 C CONECT HA 1 CA CONECT HB 1 CB CONECT HD2 1 CD CONECT HD1 1 CD CONECT HE3 1 CE CONECT HE2 1 CE CONECT HE1 1 CE CONECT HOA 1 OA CONECT HK2 1 CK CONECT HK1 1 CK CONECT HN1 1 N CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HH1 1 CH1 CONECT HH2 1 CH2 CONECT HJ3 1 CJ CONECT HJ2 1 CJ CONECT HJ1 1 CJ END HET TPX 40 HETNAM TPX (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}ME HETNAM 2 TPX THYL)PENTANOIC ACID FORMUL TPX C14 H19 N1 O5 S1 RESIDUE TPY 39 CONECT C 3 CA O H CONECT CA 4 C CB CD HA CONECT CB 4 CA CC CK HB CONECT CC 3 CB OA OB CONECT CD 4 CA CE HD2 HD1 CONECT CE 4 CD HE3 HE2 HE1 CONECT O 1 C CONECT OA 2 CC HOA CONECT OB 1 CC CONECT OC 1 S CONECT OD 1 S CONECT S 4 OC OD N CF CONECT N 3 S CK HN1 CONECT CK 4 CB N HK2 HK1 CONECT CF 3 S CG1 CG2 CONECT CG1 3 CF CH1 HG1 CONECT CG2 3 CF CH2 HG2 CONECT CH1 3 CG1 CI HH1 CONECT CH2 3 CG2 CI HH2 CONECT CI 3 CH1 CH2 NJ CONECT NJ 3 CI OE OF CONECT OE 1 NJ CONECT OF 1 NJ CONECT H 1 C CONECT HA 1 CA CONECT HB 1 CB CONECT HD2 1 CD CONECT HD1 1 CD CONECT HE3 1 CE CONECT HE2 1 CE CONECT HE1 1 CE CONECT HOA 1 OA CONECT HN1 1 N CONECT HK2 1 CK CONECT HK1 1 CK CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HH1 1 CH1 CONECT HH2 1 CH2 END HET TPY 39 HETNAM TPY (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}MET HETNAM 2 TPY HYL)PENTANOIC ACID FORMUL TPY C13 H16 N2 O7 S1 RESIDUE TQ3 31 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN71 HN72 CONECT C8 3 C1 C9 HC8 CONECT C9 3 C8 C12 HC9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 S20 CONECT N14 3 C5 H141 H142 CONECT S20 2 C13 C22 CONECT C22 3 S20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET TQ3 31 HETNAM TQ3 5-PHENYLSULFANYL-2,4-QUINAZOLINEDIAMINE FORMUL TQ3 C14 H12 N4 S1 RESIDUE TQ4 34 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN71 HN72 CONECT C8 3 C1 C9 HC8 CONECT C9 3 C8 C12 HC9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 S20 CONECT N14 3 C5 H141 H142 CONECT S20 2 C13 C22 CONECT C22 3 S20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C32 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C32 4 C25 H321 H322 H323 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET TQ4 34 HETNAM TQ4 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE FORMUL TQ4 C15 H14 N4 S1 RESIDUE TQ5 43 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN71 HN72 CONECT C8 3 C1 C9 HC8 CONECT C9 3 C8 C12 HC9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 S20 CONECT N14 3 C5 H141 H142 CONECT S20 2 C13 C22 CONECT C22 3 S20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C32 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C32 4 C25 C33 C37 C41 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 H371 H372 H373 CONECT C41 4 C32 H411 H412 H413 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET TQ5 43 HETNAM TQ5 5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE FORMUL TQ5 C18 H20 N4 S1 RESIDUE TQ6 44 CONECT C1 3 N2 C7 N12 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N11 CONECT N4 2 C3 C8 CONECT C5 3 C6 C10 HC5 CONECT C6 3 C5 C7 S21 CONECT C7 3 C1 C6 C8 CONECT C8 3 N4 C7 C9 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 H10 CONECT N11 3 C3 H111 H112 CONECT N12 3 C1 H121 H122 CONECT S21 2 C6 C22 CONECT C22 3 S21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N34 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C32 4 C33 O37 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C25 C33 C35 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C32 C36 CONECT HC5 1 C5 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 END HET TQ6 44 HETNAM TQ6 5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAM HETNAM 2 TQ6 INE FORMUL TQ6 C18 H19 N5 O1 S1 RESIDUE TQD 66 CONECT C2D 4 N1' N2' N3' H2' CONECT C4D 4 C4A N3' N4' H4D CONECT C4A 4 C4D C5D C8A H4A CONECT C5D 4 C4A C6D H5'1 H5'2 CONECT C6D 4 C5D C7' C8' H6' CONECT C7' 4 C6D C8 H7'1 H7'2 CONECT C8 4 C7' C8A H81 H82 CONECT C8A 4 C4A C8 N1' H8A CONECT C8' 4 C6D N9' H8'1 H8'2 CONECT C1' 4 C2' C6' N9' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C3B 4 O3' H3B1 H3B2 H3B3 CONECT C4' 4 C3' C5' O4' H4' CONECT C4B 4 O4' H4B1 H4B2 H4B3 CONECT C5' 4 C4' C6' O5' H5' CONECT C5B 4 O5' H5B1 H5B2 H5B3 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N1' 3 C2D C8A H1D CONECT N2' 3 C2D H2A1 H2A2 CONECT N3' 3 C2D C4D H3D CONECT N4' 3 C4D H4'1 H4'2 CONECT N9' 3 C8' C1' C9' CONECT O3' 2 C3' C3B CONECT O4' 2 C4' C4B CONECT O5' 2 C5' C5B CONECT C9' 4 N9' H9'1 H9'2 H9'3 CONECT H2' 1 C2D CONECT H4D 1 C4D CONECT H4A 1 C4A CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H6' 1 C6D CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H81 1 C8 CONECT H82 1 C8 CONECT H8A 1 C8A CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3B3 1 C3B CONECT H4' 1 C4' CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H5' 1 C5' CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1D 1 N1' CONECT H2A1 1 N2' CONECT H2A2 1 N2' CONECT H3D 1 N3' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' END HET TQD 66 HETNAM TQD 6-{[METHYL(3,4,5-TRIMETHOXYCYCLOHEXYL)AMINO]METHYL}DECA HETNAM 2 TQD HYDROQUINAZOLINE-2,4-DIAMINE FORMUL TQD C19 H39 N5 O3 RESIDUE TQQ 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 O2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 N2 CONECT O2 1 CZ2 CONECT N2 2 CH2 HN2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HN2 1 N2 END HET TQQ 28 HETSYN TQQ 3-[(6E)-6-IMINO-7-OXO-6,7-DIHYDRO-1H-INDOL-3-YL]-L-ALAN HETSYN 2 TQQ INE HETNAM TQQ (S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7-OXO-1H-INDOL-3-YL) HETNAM 2 TQQ PROPANOIC ACID FORMUL TQQ C11 H11 N3 O3 RESIDUE TQT 55 CONECT C2' 4 N1' N2' N3' H2' CONECT C4' 4 C4B N3' N4' H4' CONECT C4B 4 C4' C8B C5' H4B CONECT C6' 4 C7' C9' C5' H6' CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8B 4 C4B N1' C8' H8' CONECT C9' 4 C6' N'0 H9'1 H9'2 CONECT C'0 4 C'7 N'0 H'01 H'02 CONECT C'1 4 C'2 C'6 N'0 H'1 CONECT C'2 4 C'1 C'3 H'21 H'22 CONECT C'3 4 C'2 C'4 H'31 H'32 CONECT C'4 4 C'3 C'5 H'41 H'42 CONECT C'5 4 C'4 C'6 H'51 H'52 CONECT C'6 4 C'1 C'5 C'7 H'6 CONECT C'7 4 C'0 C'6 H'71 H'72 CONECT N1' 3 C2' C8B H1' CONECT N2' 3 C2' H2'1 H2'2 CONECT N3' 3 C2' C4' H3' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 4 C4B C6' H5'1 H5'2 CONECT C8' 4 C7' C8B H8'1 H8'2 CONECT N'0 3 C9' C'0 C'1 CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8' 1 C8B CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H'01 1 C'0 CONECT H'02 1 C'0 CONECT H'1 1 C'1 CONECT H'21 1 C'2 CONECT H'22 1 C'2 CONECT H'31 1 C'3 CONECT H'32 1 C'3 CONECT H'41 1 C'4 CONECT H'42 1 C'4 CONECT H'51 1 C'5 CONECT H'52 1 C'5 CONECT H'6 1 C'6 CONECT H'71 1 C'7 CONECT H'72 1 C'7 CONECT H1' 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H3' 1 N3' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H8'1 1 C8' CONECT H8'2 1 C8' END HET TQT 55 HETNAM TQT 6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2 HETNAM 2 TQT ,4-DIAMINE FORMUL TQT C17 H33 N5 RESIDUE TR1 63 CONECT N 3 CA CM2 HN CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT C41 3 C42 C43 C52 CONECT C42 3 C41 C44 H42 CONECT C43 3 C41 C45 H43 CONECT C44 3 C42 C46 H44 CONECT C45 3 C43 C46 H45 CONECT C46 3 C44 C45 H46 CONECT C47 3 C48 C49 CM2 CONECT C48 3 C47 C50 H48 CONECT C49 3 C47 C51 H49 CONECT C50 3 C48 C52 H50 CONECT C51 3 C49 C52 H51 CONECT C52 3 C41 C50 C51 CONECT CM2 4 N C47 HM21 HM22 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HSG CONECT N2 3 C CA2 HN2 CONECT CA2 4 N2 C2 HA21 HA22 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG1 CG2 HB3 CONECT CG1 4 CB3 HG11 HG12 HG13 CONECT CG2 4 CB3 HG21 HG22 HG23 CONECT C3 3 CA3 O3 OE CONECT O3 1 C3 CONECT OE 2 C3 CM3 CONECT CM3 4 OE HM31 HM32 HM33 CONECT HN 1 N CONECT HA 1 CA CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HSG 1 SG CONECT HN2 1 N2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET TR1 63 HETNAM TR1 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTAN HETNAM 2 TR1 OYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL EST HETNAM 3 TR1 ER FORMUL TR1 C24 H31 N3 O4 S1 RESIDUE TRA 15 CONECT CA 3 CB CAC HA CONECT CB 3 CA CG CBC CONECT CG 4 CB CGC HG1 HG2 CONECT CAC 3 CA OA1 OA2 CONECT CBC 3 CB OB1 OB2 CONECT CGC 3 CG OG1 OG2 CONECT OA1 1 CAC CONECT OA2 1 CAC CONECT OB1 1 CBC CONECT OB2 1 CBC CONECT OG1 1 CGC CONECT OG2 1 CGC CONECT HA 1 CA CONECT HG1 1 CG CONECT HG2 1 CG END HET TRA 15 HETNAM TRA ACONITATE ION FORMUL TRA C6 H3 O6 3- RESIDUE TRB 41 CONECT N1 3 C1A C2 HN1 CONECT C1A 3 N1 C3A C10 CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C3A C4 CONECT C3A 3 C1A N3 C7A CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 N6 C11 H5 CONECT N6 3 C5 C7 C12 CONECT C7 4 N6 C7A H71 H72 CONECT C7A 3 C3A C7 C8 CONECT C8 3 C7A C9 H8 CONECT C9 3 C8 CL9 C10 CONECT CL9 1 C9 CONECT C10 3 C1A C9 H10 CONECT C11 4 C5 H111 H112 H113 CONECT C12 4 N6 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET TRB 41 HETSYN TRB 9-CL-TIBO HETNAM TRB 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA HETNAM 2 TRB HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TRB C16 H20 Cl1 N3 S1 RESIDUE TRC 20 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET TRC 20 HETNAM TRC TRICARBALLYLIC ACID FORMUL TRC C6 H8 O6 RESIDUE TRD 41 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET TRD 41 HETSYN TRD LIPID FRAGMENT HETNAM TRD TRIDECANE FORMUL TRD C13 H28 RESIDUE TRE 45 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O1 2 C1 C1P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1P 4 O1 C2P O5P HC1P CONECT C2P 4 C1P C3P O2P HC2P CONECT C3P 4 C2P C4P O3P HC3P CONECT C4P 4 C3P C5P O4P HC4P CONECT C5P 4 C4P C6P O5P HC5P CONECT C6P 4 C5P O6P H6P1 H6P2 CONECT O2P 2 C2P HO2P CONECT O3P 2 C3P HO3P CONECT O4P 2 C4P HO4P CONECT O5P 2 C1P C5P CONECT O6P 2 C6P HO6P CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HC1P 1 C1P CONECT HC2P 1 C2P CONECT HC3P 1 C3P CONECT HC4P 1 C4P CONECT HC5P 1 C5P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HO4P 1 O4P CONECT HO6P 1 O6P END HET TRE 45 HETSYN TRE ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GLUCOPYRANOSIDE HETNAM TRE TREHALOSE FORMUL TRE C12 H22 O11 RESIDUE TRF 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 C1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT C1 3 NE1 O1 HC1 CONECT O1 1 C1 CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HC1 1 C1 CONECT HXT 1 OXT END HET TRF 29 HETNAM TRF N1-FORMYL-TRYPTOPHAN FORMUL TRF C12 H12 N2 O3 RESIDUE TRH 61 CONECT O4P 2 P2 H4PO CONECT P2 4 O4P O3P O1 OPP CONECT O3P 1 P2 CONECT O1 2 P2 C1 CONECT C1 4 O1 C2 O5 HC1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 2 P H1PO CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'C CONECT O3' 2 C3' H3'O CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N11 H1'C CONECT N11 3 C1' C21 C61 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H31N CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 HCA1 HCA2 HCA3 CONECT C61 3 N11 C51 H61C CONECT H4PO 1 O4P CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT H1PO 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'C 1 C1' CONECT H31N 1 N31 CONECT HCA1 1 C5A CONECT HCA2 1 C5A CONECT HCA3 1 C5A CONECT H61C 1 C61 END HET TRH 61 HETNAM TRH 2'-DEOXY-THYMIDINE-BETA-L-RHAMNOSE FORMUL TRH C16 H26 N2 O15 P2 RESIDUE TRI 8 CONECT N1 2 N2 C5 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 H5 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 END HET TRI 8 HETNAM TRI 1,2,4-TRIAZOLE FORMUL TRI C2 H3 N3 RESIDUE TRJ 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CG HA1 HA2 CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ CB CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ1 CONECT CB 4 CE1 N2 HB1 HB2 CONECT N2 3 CB HN21 HN22 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE21 1 CE2 CONECT HZ1 1 CZ CONECT HB1 1 CB CONECT HB2 1 CB CONECT HN21 1 N2 CONECT HN22 1 N2 END HET TRJ 22 HETNAM TRJ META-DI(AMINOMETHYL)BENZENE FORMUL TRJ C8 H12 N2 RESIDUE TRL 64 CONECT O1 1 C28 CONECT C28 3 O1 C27 H28 CONECT C27 4 C28 C3 C8 H27 CONECT C3 4 C27 C4 HC31 HC32 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C8 4 C27 N10 C14 HC8 CONECT N10 3 C8 C9 C2 CONECT C9 4 N10 C12 HC91 HC92 CONECT C12 4 C9 C14 H121 H122 CONECT C14 4 C8 C12 N3 H14 CONECT N3 3 C14 S1 HN3 CONECT S1 4 N3 O4 O5 C1 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C1 4 S1 HC11 HC12 HC13 CONECT C2 3 N10 O2 C5 CONECT O2 1 C2 CONECT C5 4 C2 C6 N1 HC5 CONECT C6 4 C5 C13 C7 HC6 CONECT C13 4 C6 H131 H132 H133 CONECT C7 4 C6 HC71 HC72 HC73 CONECT N1 3 C5 C11 HN1 CONECT C11 3 N1 O3 O6 CONECT O3 1 C11 CONECT O6 2 C11 C15 CONECT C15 4 O6 C21 C26 C25 CONECT C21 4 C15 H211 H212 H213 CONECT C26 4 C15 H261 H262 H263 CONECT C25 4 C15 H251 H252 H253 CONECT H28 1 C28 CONECT H27 1 C27 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HN1 1 N1 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET TRL 64 HETSYN TRL GW472467X HETNAM TRL {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLID HETNAM 2 TRL INE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUT HETNAM 3 TRL YL ESTER FORMUL TRL C19 H35 N3 O6 S1 RESIDUE TRM 18 CONECT NG 2 CD1 CD2 CONECT CD1 3 NG NE1 C CONECT NE1 3 CD1 CE2 HE11 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ21 CONECT CH2 3 CZ2 CZ3 HH21 CONECT CZ3 3 CH2 CE3 HZ31 CONECT CE3 3 CZ3 CD2 HE31 CONECT CD2 3 NG CE2 CE3 CONECT C 3 CD1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE11 1 NE1 CONECT HZ21 1 CZ2 CONECT HH21 1 CH2 CONECT HZ31 1 CZ3 CONECT HE31 1 CE3 CONECT HXT 1 OXT END HET TRM 18 HETNAM TRM 1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACID FORMUL TRM C8 H6 N2 O2 RESIDUE TRN 26 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 NZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT NZ2 2 CE2 CH2 CONECT CH2 3 NZ2 CZ3 HH2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET TRN 26 HETNAM TRN NZ2-TRYPTOPHAN FORMUL TRN C10 H11 N3 O2 RESIDUE TRO 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OD1 NE1 CONECT OD1 2 CD1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 OD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT END HET TRO 28 HETNAM TRO 2-HYDROXY-TRYPTOPHAN FORMUL TRO C11 H12 N2 O3 RESIDUE TRP 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET TRP 27 HETNAM TRP TRYPTOPHAN FORMUL TRP C11 H12 N2 O2 RESIDUE TRQ 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 O7 CONECT CH2 3 CZ2 CZ3 O6 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT O6 1 CH2 CONECT O7 1 CZ2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TRQ 27 HETNAM TRQ 2-AMINO-3-(6,7-DIOXO-6,7-DIHYDRO-1H-INDOL-3-YL)-PROPION HETNAM 2 TRQ IC ACID FORMUL TRQ C11 H10 N2 O4 RESIDUE TRR 40 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 C11 H71 H72 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O13 CONECT C14 3 C13 C15 O14 CONECT C15 3 C14 C16 O15 CONECT C16 3 C11 C15 H16 CONECT O13 2 C13 C17 CONECT O14 2 C14 C18 CONECT O15 2 C15 C19 CONECT C17 4 O13 H171 H172 H173 CONECT C18 4 O14 H181 H182 H183 CONECT C19 4 O15 H191 H192 H193 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TRR 40 HETNAM TRR 2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM FORMUL TRR C14 H19 N4 O3 1+ RESIDUE TRS 20 CONECT C 4 C1 C2 C3 N CONECT C1 4 C O1 H11 H12 CONECT C2 4 C O2 H21 H22 CONECT C3 4 C O3 H31 H32 CONECT N 4 C HN1 HN2 HN3 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET TRS 20 HETSYN TRS TRIS BUFFER HETNAM TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL FORMUL TRS C4 H12 N1 O3 1+ RESIDUE TRT 61 CONECT C25 4 O24 H251 H252 H253 CONECT O24 2 C25 C23 CONECT C23 4 O24 C22 H231 H232 CONECT C22 4 C23 O21 H221 H222 CONECT O21 2 C22 C20 CONECT C20 4 O21 C19 H201 H202 CONECT C19 4 C20 O18 H191 H192 CONECT O18 2 C19 C17 CONECT C17 4 O18 C16 H171 H172 CONECT C16 4 C17 O15 H161 H162 CONECT O15 2 C16 C12 CONECT C12 3 O15 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C6 CONECT C6 4 C9 C8 C7 C5 CONECT C8 4 C6 H8C1 H8C2 H8C3 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT C5 4 C6 C1 H5C1 H5C2 CONECT C1 4 C5 C2 C4 C3 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT C4 4 C1 H4C1 H4C2 H4C3 CONECT C3 4 C1 H3C1 H3C2 H3C3 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 END HET TRT 61 HETSYN TRT 1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETR HETSYN 2 TRT AMETHYLBUTYL)BENZENE HETNAM TRT FRAGMENT OF TRITON X-100 FORMUL TRT C21 H36 O4 RESIDUE TRU 28 CONECT S1 4 O17 O16 N10 C2 CONECT O17 1 S1 CONECT O16 1 S1 CONECT N10 3 S1 C9 H10 CONECT C9 4 N10 C18 N8 H9 CONECT C18 4 C9 CL20 CL19 H18 CONECT CL20 1 C18 CONECT CL19 1 C18 CONECT N8 3 C9 C3 HN8 CONECT C3 3 N8 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL11 C6 CONECT CL11 1 C5 CONECT C6 3 C5 S12 C7 CONECT S12 4 C6 N15 O14 O13 CONECT N15 3 S12 H151 H152 CONECT O14 1 S12 CONECT O13 1 S12 CONECT C7 3 C6 C2 H7 CONECT C2 3 S1 C3 C7 CONECT H10 1 N10 CONECT H9 1 C9 CONECT H18 1 C18 CONECT HN8 1 N8 CONECT H4 1 C4 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H7 1 C7 END HET TRU 28 HETNAM TRU 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOT HETNAM 2 TRU HIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE FORMUL TRU C8 H8 Cl3 N3 O4 S2 RESIDUE TRW 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CH2 O7 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 N6 CONECT N6 3 CH2 N1 HN6 CONECT O7 2 CZ2 HO7 CONECT C 3 CA O HC CONECT O 1 C CONECT N1 3 N6 C1 HN1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE3 1 CE3 CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ3 1 CZ3 CONECT HN6 1 N6 CONECT HO7 1 O7 CONECT HC 1 C CONECT HN1 1 N1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET TRW 41 HETSYN TRW PHENYLHYDRAZINE ADDUCT HETNAM TRW TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZ HETNAM 2 TRW INO)OCTAHYDRO-INDOL-7-OL FORMUL TRW C17 H18 N4 O2 RESIDUE TRX 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 OH2 CONECT OH2 2 CH2 HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 OH2 CONECT HXT 1 OXT END HET TRX 28 HETNAM TRX 6-HYDROXYTRYPTOPHAN FORMUL TRX C11 H12 N2 O3 RESIDUE TRZ 51 CONECT C1 3 C2 C C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C H5 CONECT C 3 C1 C5 C6 CONECT C9 4 C3 C10 C16 C17 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C4 C10 C13 H11 CONECT C13 4 C11 C12 C14 H13 CONECT C12 4 C13 H121 H122 H123 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C10 H151 H152 H153 CONECT C16 4 C9 H161 H162 H163 CONECT C17 4 C9 H171 H172 H173 CONECT C7 4 C1 H71 H72 H73 CONECT C8 4 C18 C6 H81 H82 CONECT C18 4 C8 C19 H181 H182 CONECT C19 3 C18 O2 O3 CONECT O2 1 C19 CONECT O3 2 C19 HO3 CONECT C6 3 C C8 O CONECT O 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO3 1 O3 END HET TRZ 51 HETNAM TRZ TRAZEOLIDE FORMUL TRZ C20 H28 O3 RESIDUE TS 36 CONECT P 4 OP1 S2P OP3 O5' CONECT OP1 2 P HOP1 CONECT S2P 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 END HET TS 36 HETNAM TS THYMIDINE-5'-THIOPHOSPHATE FORMUL TS C10 H15 N2 O7 P1 S1 RESIDUE TS0 53 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H3 CONECT N1 3 C2 C8 H1 CONECT C8 3 N1 C9 N7 CONECT C9 3 C8 C4 N5 CONECT C4 3 N3 C9 O4 CONECT O4 1 C4 CONECT N7 3 C8 C10 C6 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 C12 O19 H11 CONECT C12 4 C11 C13 O21 H12 CONECT C13 4 C12 C14 O23 H13 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT O23 2 C13 H23 CONECT O21 2 C12 H21 CONECT O19 2 C11 H19 CONECT C6 3 N7 O6 N5 CONECT O6 1 C6 CONECT N5 3 C9 C6 C15 CONECT C15 4 N5 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O27 H181 H182 CONECT O27 2 C18 P CONECT P 4 O27 O33 O31 O32 CONECT O33 2 P H33 CONECT O31 2 P H31 CONECT O32 1 P CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 CONECT H23 1 O23 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H33 1 O33 CONECT H31 1 O31 END HET TS0 53 HETNAM TS0 4-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 TS0 L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN HETNAM 3 TS0 PHOSPHATE FORMUL TS0 C14 H23 N4 O11 P1 RESIDUE TS1 53 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H3 CONECT N1 3 C2 C8 H1 CONECT C8 3 N1 C9 N7 CONECT C9 3 C8 C4 N5 CONECT C4 3 N3 C9 O4 CONECT O4 1 C4 CONECT N7 3 C8 C10 C6 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 C12 O19 H11 CONECT C12 4 C11 C13 O21 H12 CONECT C13 4 C12 C14 O23 H13 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT O23 2 C13 H23 CONECT O21 2 C12 H21 CONECT O19 2 C11 H19 CONECT C6 3 N7 O6 N5 CONECT O6 1 C6 CONECT N5 3 C9 C6 C15 CONECT C15 4 N5 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O27 H181 H182 CONECT O27 2 C18 P CONECT P 4 O27 O33 O31 O32 CONECT O33 2 P H33 CONECT O31 2 P H31 CONECT O32 1 P CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 CONECT H23 1 O23 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H33 1 O33 CONECT H31 1 O31 END HET TS1 53 HETNAM TS1 4-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 TS1 L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN HETNAM 3 TS1 PHOSPHATE FORMUL TS1 C14 H23 N4 O11 P1 RESIDUE TS2 95 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 SG5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N3' CONECT O3 1 C3 CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 N4 C4 HA41 HA42 CONECT C4 3 CA4 O4 N1' CONECT O4 1 C4 CONECT C5 3 N4 O5 CA5 CONECT O5 1 C5 CONECT CA5 4 C5 N5 CB5 HA5 CONECT N5 3 CA5 CD6 HN5 CONECT CB5 4 CA5 SG5 HB51 HB52 CONECT SG5 2 SG2 CB5 CONECT CA6 4 C6 N6 CB6 HA6 CONECT C6 3 CA6 OE6 OE7 CONECT OE6 1 C6 CONECT OE7 2 C6 HO7 CONECT N6 3 CA6 HN61 HN62 CONECT CB6 4 CA6 CG6 HB61 HB62 CONECT CG6 4 CB6 CD6 HG61 HG62 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT N1' 3 C4 C1' HN1' CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT N2' 3 C3' C4' HN2' CONECT C3' 4 C2' N2' H3'1 H3'2 CONECT C4' 4 N2' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' N3' H7'1 H7'2 CONECT N3' 3 C3 C7' HN3' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN4 1 N4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA5 1 CA5 CONECT HN5 1 N5 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HA6 1 CA6 CONECT HO7 1 OE7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HN1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN2' 1 N2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN3' 1 N3' END HET TS2 95 HETSYN TS2 RING WITH GLUTATHIONE AND SPERMIDINE HETNAM TS2 2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22 HETNAM 2 TS2 -TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACO HETNAM 3 TS2 S-23-YLCARBAMOYL]-BUTYRIC ACID FORMUL TS2 C27 H47 N9 O10 S2 RESIDUE TS3 97 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HS2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N3' CONECT O3 1 C3 CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 N4 C4 HA41 HA42 CONECT C4 3 CA4 O4 N1' CONECT O4 1 C4 CONECT C5 3 N4 O5 CA CONECT O5 1 C5 CONECT CA 4 C5 N5 CB HA CONECT N5 3 CA CD6 HN5 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HSG CONECT CA6 4 C6 N6 CB6 HA6 CONECT C6 3 CA6 OE6 OE7 CONECT OE6 1 C6 CONECT OE7 2 C6 HO7 CONECT N6 3 CA6 HN61 HN62 CONECT CB6 4 CA6 CG6 HB61 HB62 CONECT CG6 4 CB6 CD6 HG61 HG62 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT N1' 3 C4 C1' HN1' CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT N2' 3 C3' C4' HN2' CONECT C3' 4 C2' N2' H3'1 H3'2 CONECT C4' 4 N2' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' N3' H7'1 H7'2 CONECT N3' 3 C3 C7' HN3' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HS2 1 SG2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN4 1 N4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA 1 CA CONECT HN5 1 N5 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HSG 1 SG CONECT HA6 1 CA6 CONECT HO7 1 OE7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HN1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN2' 1 N2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN3' 1 N3' END HET TS3 97 HETNAM TS3 BIS[[5-GLUTAMYL-CYSTEINYL-GLYCYL]-AMINOPROPYL]AMINE FORMUL TS3 C27 H49 N9 O10 S2 RESIDUE TS4 124 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 SG5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N1' CONECT O3 1 C3 CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 N4 C4 HA41 HA42 CONECT C4 3 CA4 O4 N1T CONECT O4 1 C4 CONECT C5 3 N4 O5 CA5 CONECT O5 1 C5 CONECT CA5 4 C5 N5 CB5 HA5 CONECT N5 3 CA5 CD6 HN5 CONECT CB5 4 CA5 SG5 HB51 HB52 CONECT SG5 2 SG2 CB5 CONECT CA6 4 C6 N6 CB6 HA6 CONECT C6 3 CA6 OE6 OE7 CONECT OE6 1 C6 CONECT OE7 2 C6 HO7 CONECT N6 3 CA6 HN61 HN62 CONECT CB6 4 CA6 CG6 HB61 HB62 CONECT CG6 4 CB6 CD6 HG61 HG62 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT N1' 3 C3 C1' HN1' CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT N2' 3 C3' C4' HN2' CONECT C3' 4 C2' N2' H3'1 H3'2 CONECT C4' 4 N2' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' N3' H7'1 H7'2 CONECT N3' 3 C7' HN31 HN32 CONECT N1T 3 C4 C1T HN1 CONECT C1T 4 N1T C2T H1T1 H1T2 CONECT C2T 4 C1T C3T H2T1 H2T2 CONECT C3T 4 C2T N2T H3T1 H3T2 CONECT N2T 3 C3T C4T H2N CONECT C4T 4 N2T C5T H4T1 H4T2 CONECT C5T 4 C4T C6T H5T1 H5T2 CONECT C6T 4 C5T C7T H6T1 H6T2 CONECT C7T 4 C6T N3T H7T1 H7T2 CONECT N3T 3 C7T HNT1 HNT2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN4 1 N4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA5 1 CA5 CONECT HN5 1 N5 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HA6 1 CA6 CONECT HO7 1 OE7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HN1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN2' 1 N2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN31 1 N3' CONECT HN32 1 N3' CONECT HN1 1 N1T CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT H3T1 1 C3T CONECT H3T2 1 C3T CONECT H2N 1 N2T CONECT H4T1 1 C4T CONECT H4T2 1 C4T CONECT H5T1 1 C5T CONECT H5T2 1 C5T CONECT H6T1 1 C6T CONECT H6T2 1 C6T CONECT H7T1 1 C7T CONECT H7T2 1 C7T CONECT HNT1 1 N3T CONECT HNT2 1 N3T END HET TS4 124 HETNAM TS4 GLUTATHIONYLSPERMIDINE DISULFIDE FORMUL TS4 C34 H66 N12 O10 S2 RESIDUE TS5 63 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HG2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N1' CONECT O3 1 C3 CONECT N1' 3 C3 C1' HN1' CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT N2' 3 C3' C4' HN2' CONECT C3' 4 C2' N2' H3'1 H3'2 CONECT C4' 4 N2' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' N3' H7'1 H7'2 CONECT N3' 3 C7' HN31 HN32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 SG2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN2' 1 N2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN31 1 N3' CONECT HN32 1 N3' END HET TS5 63 HETNAM TS5 GLUTATHIONYLSPERMIDINE FORMUL TS5 C17 H34 N6 O5 S1 RESIDUE TSA 28 CONECT C1 4 C2 C6 C9 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 O5 C5 H4 CONECT O5 2 C4 HO5 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C1 C5 H61 H62 CONECT O7 2 C5 C8 CONECT C8 4 O7 C9 C11 H8 CONECT C9 4 C1 C8 H91 H92 CONECT C10 3 C1 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT C11 3 C8 O3 O4 CONECT O3 1 C11 CONECT O4 2 C11 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET TSA 28 HETNAM TSA 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLI HETNAM 2 TSA C ACID FORMUL TSA C10 H12 O6 RESIDUE TSB 51 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N 3 CA HN11 HN12 CONECT CA 4 N CB C HA CONECT CB 4 CG2 CA OG1 HB CONECT OG1 2 CB HG1 CONECT C 3 CA O N8 CONECT O 1 C CONECT N8 3 C S1 HN8 CONECT S1 4 N8 O1S O2S O5' CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O5' 2 S1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN11 1 N CONECT HN12 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HN8 1 N8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET TSB 51 HETNAM TSB 5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE FORMUL TSB C14 H21 N7 O8 S1 RESIDUE TSC 25 CONECT O1 2 CA HO1 CONECT CA 4 O1 N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT HO1 1 O1 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TSC 25 HETNAM TSC (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL FORMUL TSC C10 H12 N2 O1 RESIDUE TSD 22 CONECT C1 3 O12 O13 C2 CONECT O12 1 C1 CONECT O13 1 C1 CONECT C2 4 C1 C3 D21 D22 CONECT C3 4 C2 SI4 D31 D32 CONECT SI4 4 C3 C4 C5 C6 CONECT C4 4 SI4 H41 H42 H43 CONECT C5 4 SI4 H51 H52 H53 CONECT C6 4 SI4 H61 H62 H63 CONECT D31 1 C3 CONECT D32 1 C3 CONECT D21 1 C2 CONECT D22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET TSD 22 HETNAM TSD 3-TRIMETHYLSILYL-PROPIONATE-2,2,3,3,-D4 FORMUL TSD C6 H9 O2 Si1 1- RESIDUE TSE 13 CONECT C3P 3 O4P O5P C2P CONECT O4P 2 C3P H4P CONECT O5P 1 C3P CONECT P 4 S1P C2P O3P O2P CONECT S1P 1 P CONECT C2P 4 C3P P H2P1 H2P2 CONECT O3P 2 P HOP3 CONECT O2P 2 P HOP2 CONECT H4P 1 O4P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT HOP3 1 O3P CONECT HOP2 1 O2P END HET TSE 13 HETNAM TSE THIOPHOSPHONOACETIC ACID FORMUL TSE C2 H5 O4 P1 S1 RESIDUE TSF 55 CONECT O2P 1 P CONECT P 4 O2P O3P O1P C19 CONECT O3P 2 P H3P CONECT O1P 2 P H1P CONECT C19 4 P F1 F2 C18 CONECT F1 1 C19 CONECT F2 1 C19 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C9 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O2 N3 CONECT O2 1 C4 CONECT N3 3 C4 C2 H3 CONECT C6 3 N5 O4 N7 CONECT O4 1 C6 CONECT N7 3 C6 C8 C10 CONECT C8 3 C9 N7 N1 CONECT N1 3 C8 C2 H1 CONECT C2 3 N3 N1 O1 CONECT O1 1 C2 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H3P 1 O3P CONECT H1P 1 O1P CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET TSF 55 HETNAM TSF 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) HETNAM 2 TSF 1,1 DIFLUOROPENTANE-1-PHOSPHATE FORMUL TSF C15 H23 F2 N4 O10 P1 RESIDUE TSH 22 CONECT N 2 CA HN CONECT CA 3 N CB HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 CG NE1 HD1 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HE1 1 NE1 CONECT HD1 1 CD1 END HET TSH 22 HETNAM TSH 2-(1H-INDOL-3-YL)ETHANIMINE FORMUL TSH C10 H10 N2 RESIDUE TSI 21 CONECT C2 4 N1 C3 HC1 HC2 CONECT N1 3 C2 HN11 HN12 CONECT C3 4 C2 C5 O4 C6 CONECT C5 4 C3 HC1A HC2A HC3 CONECT O4 2 C3 HO4 CONECT C6 4 C3 C8 O7 HC6 CONECT C8 4 C6 H81 H82 H83 CONECT O7 2 C6 HO7 CONECT HC1 1 C2 CONECT HC2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC1A 1 C5 CONECT HC2A 1 C5 CONECT HC3 1 C5 CONECT HO4 1 O4 CONECT HC6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO7 1 O7 END HET TSI 21 HETNAM TSI (2S,3R)-1-AMINO-2-METHYLBUTANE-2,3-DIOL FORMUL TSI C5 H13 N1 O2 RESIDUE TSL 28 CONECT C14 4 C2 H141 H142 H143 CONECT C2 4 C14 S1 C20 C3 CONECT S1 3 C2 O12 O13 CONECT O12 2 S1 H12 CONECT O13 1 S1 CONECT C20 4 C2 H201 H202 H203 CONECT C3 4 C2 C9 N4 H3 CONECT C9 3 C3 O11 O10 CONECT O11 2 C9 H11 CONECT O10 1 C9 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H12 1 O12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3 1 C3 CONECT H11 1 O11 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET TSL 28 HETNAM TSL TRANS-ENAMINE INTERMEDIATE OF SULBACTAM FORMUL TSL C8 H13 N1 O5 S1 RESIDUE TSM 17 CONECT S 4 O1S O2S C HS1 CONECT O1S 1 S CONECT O2S 1 S CONECT C 4 S C1 C2 C3 CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT C3 4 C H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HS1 1 S END HET TSM 17 HETNAM TSM 2-HYDROSULFONYL-2-METHYLPROPANE FORMUL TSM C4 H10 O2 S1 RESIDUE TSN 44 CONECT O1 2 N1 HO1 CONECT O2 1 C13 CONECT O3 1 C7 CONECT N1 3 O1 C13 HN1 CONECT N2 3 C4 C17 C16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 N2 C3 C5 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 3 O3 C1 C8 CONECT C8 4 C7 C9 C14 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 O2 N1 C12 CONECT C14 4 C8 H141 H142 H143 CONECT C15 4 C10 H151 H152 H153 CONECT C17 4 N2 H171 H172 H173 CONECT C16 4 N2 H161 H162 H163 CONECT HO1 1 O1 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET TSN 44 HETSYN TSN 7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-OX HETSYN 2 TSN O-2,4-HEPTADIENAMIDE HETNAM TSN TRICHOSTATIN A FORMUL TSN C17 H22 N2 O3 RESIDUE TSP 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' S3' C2' H3' CONECT S3' 2 C3' HS3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HS3' 1 S3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET TSP 36 HETNAM TSP 3'-THIO-THYMIDINE-5'-PHOSPHATE FORMUL TSP C10 H15 N2 O7 P1 S1 RESIDUE TSR 23 CONECT O1 1 CA CONECT CA 3 O1 N CB CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TSR 23 HETNAM TSR 2-(1H-INDOL-3-YL)ACETAMIDE FORMUL TSR C10 H10 N2 O1 RESIDUE TSS 24 CONECT N1 3 CA HN11 HN12 CONECT CA 4 N1 CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TSS 24 HETSYN TSS TRYPTAMINE HETNAM TSS 2-(1H-INDOL-3-YL)ETHANAMINE FORMUL TSS C10 H12 N2 RESIDUE TST 53 CONECT S1 2 C1 C4 CONECT C1 4 S1 C2 H11 H12A CONECT C2 4 C1 N1 H21 H22 CONECT N1 3 C2 C3 S2 CONECT C3 4 N1 C4 C5 H3 CONECT C4 4 S1 C3 H41 H42 CONECT C5 3 C3 N2 O1 CONECT N2 3 C5 C6 HN2 CONECT O1 1 C5 CONECT C6 4 N2 C7 C8 H6 CONECT C7 4 C6 C9 H71 H72 CONECT C8 3 C6 O2 O3 CONECT O2 2 C8 HO2 CONECT O3 1 C8 CONECT C9 4 C7 C10 C18 H9 CONECT C10 4 C9 H101 H102 H103 CONECT S2 4 N1 C11 O4 O5 CONECT C11 3 S2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C14 H171 H172 H173 CONECT O4 1 S2 CONECT O5 1 S2 CONECT C18 4 C9 H181 H182 H183 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET TST 53 HETSYN TST (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC AC HETSYN 2 TST ID-L-LEUCINE HETNAM TST 4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CA HETNAM 2 TST RBONYL]-AMINO}-PENTANOIC ACID FORMUL TST C18 H26 N2 O5 S2 RESIDUE TSU 19 CONECT S 4 O1 O2 O3 C1 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H71 H72 H73 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET TSU 19 HETNAM TSU PARA-TOLUENE SULFONATE FORMUL TSU C7 H8 O3 S1 RESIDUE TSX 54 CONECT O13 1 C5 CONECT C5 3 O13 N4 N6 CONECT N4 3 C5 C31 C3 CONECT C31 4 N4 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 H331 H332 CONECT N6 3 C5 C41 C7 CONECT C41 4 N6 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT C7 3 N6 N12 C8 CONECT N12 2 C7 C11 CONECT C8 3 C7 C3 N9 CONECT C3 3 N4 C8 O12 CONECT O12 1 C3 CONECT N9 3 C8 C11 H91 CONECT C11 3 N12 N9 C14 CONECT C14 4 C11 C21 H141 H142 CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 N CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N 3 C24 C HN1 CONECT C 3 N O C4 CONECT O 1 C CONECT C4 4 C H41 H42 H43 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H91 1 N9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN1 1 N CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET TSX 54 HETSYN TSX 1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE HETNAM TSX N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-P HETNAM 2 TSX URIN-8-YLMETHYL)-PHENYL]-ACETAMIDE FORMUL TSX C21 H25 N5 O3 RESIDUE TSZ 10 CONECT C 3 N1 N2 S CONECT N1 3 C HN11 HN12 CONECT N2 3 C N3 HN2 CONECT N3 3 N2 HN31 HN32 CONECT S 1 C CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET TSZ 10 HETSYN TSZ THIOSEMICARBAZIDE HETNAM TSZ HYDRAZINECARBOTHIOAMIDE FORMUL TSZ C1 H5 N3 S1 RESIDUE TT 68 CONECT P 4 O1P O2P O5' OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' C7 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5A C6 C5T CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 4 N1 C5 C6T H6 CONECT C7 4 O3' O5R H7C1 H7C2 CONECT O5R 2 C7 C5R CONECT C5R 4 O5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R H4R CONECT O4R 2 C4R C1R CONECT C3R 4 C4R O3R C2R H3R CONECT O3R 2 C3R HA CONECT C2R 4 C3R C1R H2R1 H2R2 CONECT C1R 4 O4R C2R N1T H1R CONECT N1T 3 C1R C2T C6T CONECT C2T 3 N1T O2T N3T CONECT O2T 1 C2T CONECT N3T 3 C2T C4T H3T CONECT C4T 3 N3T O4T C5T CONECT O4T 1 C4T CONECT C5M 4 C5T H5M1 H5M2 H5M3 CONECT C6T 4 C6 N1T C5T H6T CONECT C5T 4 C5 C4T C5M C6T CONECT OXT 2 P HXT CONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6T 1 C6T CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H4R 1 C4R CONECT H3R 1 C3R CONECT H1R 1 C1R CONECT HA 1 O3R CONECT H2R1 1 C2R CONECT H2R2 1 C2R CONECT H3T 1 N3T CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT HXT 1 OXT END HET TT 68 HETNAM TT [(1R,3R,4S,9R,10S,12R,15AS,15BR,18BR,18CS)-10-HYDROXY-1 HETNAM 2 TT 5A,15B-DIMETHYL-13,15,16,18-TETRAOXOHEXADECAHYDRO-8H-9, HETNAM 3 TT 12-EPOXY-1,4-METHANO-2,5,7-TRIOXA-12A,14,17,18A-TETRAAZ HETNAM 4 TT ACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-3-YL]METHYL DIHYD HETNAM 5 TT ROGEN PHOSPHATE FORMUL TT C21 H29 N4 O13 P1 RESIDUE TTA 45 CONECT AS 4 C1 C7 C13 C19 CONECT C1 3 AS C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 3 AS C8 C12 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 AS C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 AS C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET TTA 45 HETNAM TTA TETRAPHENYL-ARSONIUM FORMUL TTA C24 H20 As1 1+ RESIDUE TTB 54 CONECT C 4 C2 H1 H2 H3A CONECT C2 3 C C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 O O1 CONECT O 2 C8 HO CONECT O1 1 C8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C22 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 4 C15 C18 C19 C20 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C14 C21 C23 C24 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT H1 1 C CONECT H2 1 C CONECT H3A 1 C CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO 1 O CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET TTB 54 HETSYN TTB TTNPB HETNAM TTB 4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTH HETNAM 2 TTB ALEN-2-YL)PROP-1-ENYL]BENZOIC ACID FORMUL TTB C24 H28 O2 RESIDUE TTC 54 CONECT C25 4 C31 C21 H251 H252 CONECT C31 4 C25 H311 H312 H313 CONECT C21 4 C25 O24 C16 C20 CONECT O24 2 C21 H241 CONECT C16 3 C21 C15 C17 CONECT C20 3 C21 O23 O22 CONECT C15 3 C16 C14 C19 CONECT C17 3 C16 C13 H171 CONECT O23 1 C20 CONECT O22 2 C20 C19 CONECT C14 3 C15 O18 N12 CONECT C19 4 C15 O22 H191 H192 CONECT C13 3 C17 N12 C9 CONECT O18 1 C14 CONECT N12 3 C14 C13 C11 CONECT C9 3 C13 C8 N10 CONECT C11 4 N12 C8 H111 H112 CONECT C8 3 C9 C11 C7 CONECT N10 2 C9 C5 CONECT C7 3 C8 C6 H71 CONECT C5 3 N10 C6 C4 CONECT C6 3 C7 C5 C1 CONECT C4 3 C5 C3 H41 CONECT C1 3 C6 C2 C27 CONECT C3 3 C4 C2 H31 CONECT C2 3 C1 C3 O26 CONECT C27 4 C1 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT O26 2 C2 H261 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H241 1 O24 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H71 1 C7 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H261 1 O26 END HET TTC 54 HETSYN TTC TOPOTECAN, HYCAMTIN HETNAM TTC (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H HETNAM 2 TTC -PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12 HETNAM 3 TTC H)-DIONE FORMUL TTC C23 H23 N3 O5 RESIDUE TTD 69 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4R H5' H5'' CONECT C4R 4 C5' O4' C3R H4R CONECT O4' 2 C4R C1' CONECT C3R 4 C4R O3R C2' H3R CONECT O3R 2 C3R PB CONECT C2' 4 C3R C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5A C6 C5T CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 4 N1 C5 C6T H6 CONECT PB 4 O3R O5P O4P O5R CONECT O5P 1 PB CONECT O4P 2 PB H4P CONECT O5R 2 PB C5R CONECT C5R 4 O5R C4' H5R1 H5R2 CONECT O4R 2 C1R C4' CONECT C2R 4 C1R C3' H2R1 H2R2 CONECT C1R 4 O4R C2R N1T H1R CONECT N1T 3 C1R C2T C6T CONECT C2T 3 N1T O2T N3T CONECT O2T 1 C2T CONECT N3T 3 C2T C4T HT CONECT C4T 3 N3T O4T C5T CONECT O4T 1 C4T CONECT C5T 4 C5 C4T C5M C6T CONECT C5M 4 C5T H71 H72 H73 CONECT C6T 4 C6 N1T C5T H6T CONECT C4' 4 C5R O4R C3' H4' CONECT C3' 4 C2R C4' O3' H1 CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4R 1 C4R CONECT H3R 1 C3R CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6 1 C6 CONECT H4P 1 O4P CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H2R1 1 C2R CONECT H2R2 1 C2R CONECT H1R 1 C1R CONECT HT 1 N3T CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6T 1 C6T CONECT H4' 1 C4' CONECT H1 1 C3' CONECT HO3' 1 O3' END HET TTD 69 HETSYN TTD [(3S,4S,9S,10R,12R,15AR,18BS,18CS)-3,7-DIHYDROXY-15A,15 HETSYN 2 TTD B-DIMETHYL-7-OXIDO-13,15,16,18-TETRAOXOHEXADECAHYDRO-1H HETSYN 3 TTD -1,4-EPOXY-9,12-METHANO-6,8,11-TRIOXA-12A,14,17,18A-TET HETSYN 4 TTD RAAZA-7-PHOSPHACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-10- HETSYN 5 TTD YL]METHYL DIHYDROGEN PHOSPHATE HETNAM TTD CIS-SYN CYCLOBUTANE THYMINE DIMER FORMUL TTD C20 H28 N4 O15 P2 RESIDUE TTE 48 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B CC CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT CC 4 PB PG HCC1 HCC2 CONECT PG 4 CC O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET TTE 48 HETNAM TTE PHOSPHOMETHYL PHOSPHONIC ACID DEOXYTHYMIDYLATE ESTER FORMUL TTE C11 H19 N2 O13 P3 RESIDUE TTF 19 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 S1 C5 CONECT S1 2 C3 C4 CONECT C4 3 C1 S1 H4 CONECT C5 3 C3 O1 C6 CONECT O1 1 C5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 O2 CONECT C8 4 C7 F1 F2 F3 CONECT O2 1 C7 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 END HET TTF 19 HETSYN TTF 2-THENOYLTRIFLUOROACETONE HETNAM TTF 4,4,4-TRIFLUORO-1-THIEN-2-YLBUTANE-1,3-DIONE FORMUL TTF C8 H5 F3 O2 S1 RESIDUE TTG 57 CONECT C25 4 C31 C21 H251 H252 CONECT C31 4 C25 H311 H312 H313 CONECT C21 4 C25 O24 C16 C20 CONECT O24 2 C21 H241 CONECT C16 3 C21 C15 C17 CONECT C20 3 C21 O23 O22 CONECT C15 3 C16 C14 C19 CONECT C17 3 C16 C13 H171 CONECT O23 1 C20 CONECT O22 2 C20 H22O CONECT C14 3 C15 O18 N12 CONECT C19 4 C15 O19 H191 H192 CONECT C13 3 C17 N12 C9 CONECT O18 1 C14 CONECT N12 3 C14 C13 C11 CONECT C9 3 C13 C8 N10 CONECT C11 4 N12 C8 H111 H112 CONECT C8 3 C9 C11 C7 CONECT N10 2 C9 C5 CONECT C7 3 C8 C6 H71 CONECT C5 3 N10 C6 C4 CONECT C6 3 C7 C5 C1 CONECT C4 3 C5 C3 H41 CONECT C1 3 C6 C2 C27 CONECT C3 3 C4 C2 H31 CONECT C2 3 C1 C3 O26 CONECT C27 4 C1 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT O26 2 C2 H261 CONECT O19 2 C19 H19O CONECT H251 1 C25 CONECT H252 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H241 1 O24 CONECT H171 1 C17 CONECT H22O 1 O22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H71 1 C7 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H261 1 O26 CONECT H19O 1 O19 END HET TTG 57 HETSYN TTG HYDROLYZED PRODUCT OF TOPOTECAN HETNAM TTG 2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-8-HYDROXYMETHYL-9-OX HETNAM 2 TTG O-9,11-DIHYDRO-INDOLIZINO[1,2-B]QUINOLIN-7-YL)-2-HYDROX HETNAM 3 TTG Y-BUTYRIC ACID FORMUL TTG C23 H25 N3 O6 RESIDUE TTH 54 CONECT C20 4 C18 H201 H202 H203 CONECT C19 4 C18 H191 H192 H193 CONECT C18 3 C20 C19 C17 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 4 C16 C13 H151 H152 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 HC91 HC92 CONECT C8 3 C9 C10 C7 CONECT C10 4 C8 H101 H102 H103 CONECT C7 3 C8 C6 HC7 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 C3 HC51 HC52 CONECT C3 3 C5 C4 C2 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C2 3 C3 C1 HC2 CONECT C1 4 C2 HC11 HC12 HC13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC7 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC2 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 END HET TTH 54 HETNAM TTH 2,6,10,14-TETRAMETHYL-HEXADECA-2,6,10,14-TETRAENE FORMUL TTH C20 H34 RESIDUE TTL 25 CONECT OAB 2 CAL HAB CONECT CAL 4 OAB CAJ CAK HAL CONECT CAJ 3 CAL CAF CAI CONECT CAF 3 CAJ CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAI HAE CONECT CAI 3 CAJ CAE CAG CONECT CAG 4 CAI CAH HAG1 HAG2 CONECT CAH 4 CAG CAK HAH1 HAH2 CONECT CAK 4 CAL CAH NAA HAK CONECT NAA 3 CAK HAA1 HAA2 CONECT HAB 1 OAB CONECT HAL 1 CAL CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAK 1 CAK CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET TTL 25 HETSYN TTL TRANS-(1S,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHT HETSYN 2 TTL HALENE, TRANS-(1S,2S)-2-AMINO-1-TETRALOL HETNAM TTL TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL FORMUL TTL C10 H13 N1 O1 RESIDUE TTM 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C1Q C4 CONECT C1Q 4 N3 C2Q H1Q H2Q CONECT C2Q 4 C1Q H2 H3Q H4Q CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H1Q 1 C1Q CONECT H2Q 1 C1Q CONECT H2 1 C2Q CONECT H3Q 1 C2Q CONECT H4Q 1 C2Q CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET TTM 42 HETNAM TTM N3-ETHYL-THYMIDINE-5'-MONOPHOSPHATE FORMUL TTM C12 H19 N2 O8 P1 RESIDUE TTN 10 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O3 H2 CONECT C3 3 C2 O4 O5 CONECT O1 1 C1 CONECT O2 1 C1 CONECT O3 2 C2 HO3 CONECT O4 1 C3 CONECT O5 1 C3 CONECT H2 1 C2 CONECT HO3 1 O3 END HET TTN 10 HETNAM TTN TARTRONATE FORMUL TTN C3 H2 O5 2- RESIDUE TTO 47 CONECT AS 4 C1 C7 C13 C19 CONECT C1 3 AS C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 3 AS C8 C12 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 AS C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 AS C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O1 CONECT C22 3 C21 C23 O2 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1 2 C21 HO1 CONECT O2 2 C22 HO2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET TTO 47 HETNAM TTO (3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM FORMUL TTO C24 H20 As1 O2 1+ RESIDUE TTP 46 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 END HET TTP 46 HETNAM TTP THYMIDINE-5'-TRIPHOSPHATE FORMUL TTP C10 H17 N2 O14 P3 RESIDUE TTQ 30 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 O2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 N2 CONECT O2 2 CZ2 HO2 CONECT N2 3 CH2 HN21 HN22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HO2 1 O2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HXT 1 OXT END HET TTQ 30 HETNAM TTQ 6-AMINO-7-HYDROXY-L-TRYPTOPHAN FORMUL TTQ C11 H13 N3 O3 RESIDUE TTR 30 CONECT CM 4 CA CL HM1 HM2 CONECT CA 4 CM CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 CL CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CJ1 CE2 CONECT CJ1 3 NE1 OJ1 CN1 CONECT OJ1 1 CJ1 CONECT CN1 4 CJ1 HN1 HN2 HN3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CL 3 CM CD1 OL CONECT OL 1 CL CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HN1 1 CN1 CONECT HN2 1 CN1 CONECT HN3 1 CN1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET TTR 30 HETNAM TTR 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE FORMUL TTR C14 H13 N1 O2 RESIDUE TTS 42 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OD1 CE1 CONECT OD1 1 CD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 NE2 CZ CONECT NE2 2 CE2 C1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C3' 3 C2' C4' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' C2 CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' O1 CONECT C2 4 C1' C1 H21 H22 CONECT C1 4 NE2 C2 H11 H12 CONECT O1 2 C4' HO1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET TTS 42 HETNAM TTS 3-((3E)-4-HYDROXY-3-{[2-(4-HYDROXYPHENYL)ETHYL]IMINO}-6 HETNAM 2 TTS -OXOCYCLOHEXA-1,4-DIEN-1-YL)ALANINE FORMUL TTS C17 H18 N2 O5 RESIDUE TTX 60 CONECT C7 4 N1 H71 H72 H73 CONECT N1 3 C7 C15 C6 CONECT C15 3 N1 C16 C14 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H221 CONECT C21 3 C22 C20 H211 CONECT C20 3 C21 C19 H201 CONECT C19 3 C20 C18 H191 CONECT C18 3 C17 C19 H181 CONECT C6 3 N1 O1 C5 CONECT O1 1 C6 CONECT C5 4 C6 C4 N2 H51 CONECT C4 4 C5 C2 H41 H42 CONECT C2 4 C4 C1 C3 H21 CONECT C1 4 C2 H11 H12 H13 CONECT C3 4 C2 H31 H32 H33 CONECT N2 3 C5 C8 HN21 CONECT C8 3 N2 O2 C9 CONECT O2 1 C8 CONECT C9 4 C8 C10 N3 H91 CONECT C10 4 C9 H101 H102 H103 CONECT N3 3 C9 C11 C12 CONECT C11 4 N3 H111 H112 H113 CONECT C12 3 N3 O3 C13 CONECT O3 1 C12 CONECT C13 4 C12 N4 H131 H132 CONECT N4 3 C13 C14 HN41 CONECT C14 3 C15 N4 O4 CONECT O4 1 C14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H161 1 C16 CONECT H221 1 C22 CONECT H211 1 C21 CONECT H201 1 C20 CONECT H191 1 C19 CONECT H181 1 C18 CONECT H51 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN21 1 N2 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN41 1 N4 END HET TTX 60 HETSYN TTX 0 HETNAM TTX TENTOXIN FORMUL TTX C22 H30 N4 O4 RESIDUE TTZ 47 CONECT O7 2 C7 H7 CONECT C7 4 O7 C5 H7C1 H7C2 CONECT C5 4 C7 O5 C4 C6 CONECT O5 2 C5 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 S1 C6 H2 CONECT S1 2 C2 C1 CONECT C6 4 C5 C2 N1 H6 CONECT N1 2 C6 C1 CONECT C1 3 S1 N1 N1' CONECT N1' 3 C1 C1' H1' CONECT C1' 4 N1' C2' O5' HC CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HD CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' H6' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HE CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HF CONECT H7 1 O7 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5 1 O5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT H1' 1 N1' CONECT HC 1 C1' CONECT H2' 1 C2' CONECT HD 1 O2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT HE 1 O4' CONECT HF 1 O3' END HET TTZ 47 HETNAM TTZ N-[(3AS,4R,5S,6S,6AS)-4,5,6-TRIHYDROXY-4-(HYDROXYMETHYL HETNAM 2 TTZ )-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]THIAZOL-2-Y HETNAM 3 TTZ L]-ALPHA-D-GLUCOPYRANOSYLAMINE FORMUL TTZ C13 H22 N2 O9 S1 RESIDUE TUD 79 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT O25 1 C24 CONECT C24 3 C23 O25 N26 CONECT N26 3 C24 C25 H26 CONECT C25 4 N26 C26 H251 H252 CONECT C26 4 C25 S27 H261 H262 CONECT S27 4 C26 O28 O29 O30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT O30 2 S27 H30 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 N26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 O30 END HET TUD 79 HETSYN TUD 2-(((3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-24-OXOCHOLAN-24 HETSYN 2 TUD -YL)AMINO)ETHANESULFONIC ACID; TAUROCHENODEOXYCHOLATE HETNAM TUD TAUROCHENODEOXYCHOLIC ACID FORMUL TUD C26 H45 N1 O6 S1 RESIDUE TUX 71 CONECT C3G 4 C4G C2G O3G H3G CONECT C4G 4 C3G C5G O4G H4G CONECT C5G 4 C4G O5G C6G H5G CONECT C2G 4 C3G C1G CZH H2G CONECT C1G 4 C2G O5G H1G1 H1G2 CONECT O5G 2 C5G C1G CONECT O3G 2 C3G C1A CONECT O1A 1 C1A CONECT C1A 3 O3G O1A C2A CONECT C2A 4 C1A C3A H2A2 H2A3 CONECT C3A 4 C2A C4A H3A3 H3A2 CONECT C4A 4 C3A C5A H4A2 H4A3 CONECT C5A 4 C4A C6A H5A3 H5A2 CONECT C6A 4 C5A C7A H6A2 H6A3 CONECT C7A 4 C6A C8A H7A3 H7A2 CONECT C8A 4 C7A C9A H8A2 H8A3 CONECT C9A 4 C8A CAA H9A3 H9A2 CONECT CAA 4 C9A CBA HAA2 HAA3 CONECT CBA 4 CAA CCA HBA3 HBA2 CONECT CCA 4 CBA CDA HCA2 HCA3 CONECT CDA 4 CCA CEA HDA3 HDA2 CONECT CEA 4 CDA HEA1 HEA2 HEA3 CONECT CZH 4 C2G CYH HZH2 HZH3 CONECT CYH 3 CZH OYH NXH CONECT OYH 1 CYH CONECT NXH 3 CYH OXH HNH1 CONECT OXH 2 NXH HOH1 CONECT O4G 2 C4G HOG4 CONECT C6G 4 C5G O6G H6G2 H6G3 CONECT O6G 2 C6G HOG6 CONECT H3G 1 C3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H2G 1 C2G CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H3A3 1 C3A CONECT H3A2 1 C3A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A3 1 C5A CONECT H5A2 1 C5A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A3 1 C7A CONECT H7A2 1 C7A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H9A3 1 C9A CONECT H9A2 1 C9A CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBA3 1 CBA CONECT HBA2 1 CBA CONECT HCA2 1 CCA CONECT HCA3 1 CCA CONECT HDA3 1 CDA CONECT HDA2 1 CDA CONECT HEA1 1 CEA CONECT HEA2 1 CEA CONECT HEA3 1 CEA CONECT HZH2 1 CZH CONECT HZH3 1 CZH CONECT HNH1 1 NXH CONECT HOH1 1 OXH CONECT HOG4 1 O4G CONECT H6G2 1 C6G CONECT H6G3 1 C6G CONECT HOG6 1 O6G END HET TUX 71 HETSYN TUX TU-514 HETNAM TUX 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY- HETNAM 2 TUX 3-O-MYRISTOYL-D-GLUCITOL FORMUL TUX C22 H41 N1 O7 RESIDUE TWN 67 CONECT OAG 1 CAE CONECT CAE 3 OAG OAI CAL CONECT OAI 2 CAE CAJ CONECT CAJ 4 OAI CAM HAJ1 HAJ2 CONECT CAM 4 CAJ CAH HAM1 HAM2 CONECT CAH 4 CAM CAO CAB HAH CONECT CAO 4 CAH HAO1 HAO2 HAO3 CONECT CAB 4 CAH OAA CAC HAB CONECT OAA 2 CAB CAD CONECT CAD 4 OAA CAF HAD1 HAD2 CONECT CAF 4 CAD CAN CAC HAF CONECT CAN 4 CAF HAN1 HAN2 HAN3 CONECT CAC 4 CAB CAF CAK HAC CONECT CAK 4 CAC HAK1 HAK2 HAK3 CONECT CAL 4 CAE CAP HAL1 HAL2 CONECT CAP 4 CAL CAW HAP1 HAP2 CONECT CAW 4 CAP CAS HAW1 HAW2 CONECT CAS 4 CAW CAX HAS1 HAS2 CONECT CAX 4 CAS CAT HAX1 HAX2 CONECT CAT 4 CAX CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAR HAV1 HAV2 CONECT CAR 4 CAV CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAY HAQ1 HAQ2 CONECT CAY 4 CAQ HAY1 HAY2 HAY3 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAH 1 CAH CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAB 1 CAB CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAF 1 CAF CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAC 1 CAC CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET TWN 67 HETNAM TWN (3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRAHYDROFURAN-2-YL]BUT HETNAM 2 TWN YL LAURATE FORMUL TWN C22 H42 O3 RESIDUE TWT 68 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET TWT 68 HETNAM TWT DOCOSANE FORMUL TWT C22 H46 RESIDUE TX4 26 CONECT O7 1 P CONECT P 4 O7 O5 O6 O4 CONECT O5 2 P HO5 CONECT O6 2 P HO6 CONECT O4 2 P C4 CONECT C4 4 O4 C3 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 N H1 CONECT O1 2 C1 HO1 CONECT N 3 C1 ON HN CONECT ON 2 N HON CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HN 1 N CONECT HON 1 ON END HET TX4 26 HETNAM TX4 L-THREONOHYDROXAMATE 4-PHOSPHATE FORMUL TX4 C4 H12 N1 O8 P1 RESIDUE TX5 70 CONECT O2 2 C3 HO2 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT O1 2 C1 HO1 CONECT C23 2 C22 C24 CONECT C24 2 C23 C25 CONECT C25 4 C24 C27 C26 O3 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O3 2 C25 HO3 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO1 1 O1 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO3 1 O3 END HET TX5 70 HETSYN TX5 19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3, TX522 HETNAM TX5 (1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6 HETNAM 2 TX5 -METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDEN HETNAM 3 TX5 E)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL FORMUL TX5 C27 H40 O3 RESIDUE TXD 75 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N H7N1 H7N2 CONECT C3N 4 C7N C2N C4N H3N CONECT C2N 4 C3N N1N H2N1 H2N2 CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 4 C5N N1N H6N1 H6N2 CONECT N1N 3 C2N C6N C1'A CONECT C1'A 4 N1N O4'A C2'A H1'A CONECT O4'A 2 C1'A C4'A CONECT C2'A 4 C1'A O2'A C3'A H2'A CONECT O2'A 2 C2'A HO2A CONECT C3'A 4 C2'A O3'A C4'A H3'A CONECT O3'A 2 C3'A HO3A CONECT C4'A 4 O4'A C3'A C5'A H4'A CONECT C5'A 4 C4'A O5'A H5'1 H5'2 CONECT O5'A 2 C5'A PN CONECT PN 4 O5'A O1N O2N O3 CONECT O1N 1 PN CONECT O2N 2 PN HO2N CONECT O3 2 PN PA CONECT PA 4 O3 O2P O1P O5' CONECT O2P 2 PA HO2P CONECT O1P 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'A H5'B CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N9A H1' CONECT O4' 2 C4' C1' CONECT N9A 3 C1' C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H6N1 1 C6N CONECT H6N2 1 C6N CONECT H3N 1 C3N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H1'A 1 C1'A CONECT H2'A 1 C2'A CONECT HO2A 1 O2'A CONECT H3'A 1 C3'A CONECT HO3A 1 O3'A CONECT H4'A 1 C4'A CONECT H5'1 1 C5'A CONECT H5'2 1 C5'A CONECT HO2N 1 O2N CONECT HO2P 1 O2P CONECT H5'A 1 C5' CONECT H5'B 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A END HET TXD 75 HETNAM TXD 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE FORMUL TXD C21 H31 N7 O14 P2 RESIDUE TXF 62 CONECT O29 2 C26 H29 CONECT C26 3 O29 C25 C27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C23 H28 CONECT C23 3 C24 C28 C11 CONECT C11 3 C23 C12 C8 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 H16 CONECT C8 3 C11 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C5 3 C6 C10 O4 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 N1 H21A H22A CONECT N1 3 C2 C31 C30 CONECT C31 4 N1 H311 H312 H313 CONECT C30 4 N1 H301 H302 H303 CONECT H29 1 O29 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 O16 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET TXF 62 HETSYN TXF GSK5182 HETNAM TXF (Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY- HETNAM 2 TXF 2-PHENYLPENT-1-ENYL)PHENOL FORMUL TXF C27 H31 N1 O3 RESIDUE TXL 111 CONECT C1 4 C2 C14 C15 O1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 C20 O3 CONECT C5 4 C4 C6 O4 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 O5 H7 CONECT C8 4 C3 C7 C9 C19 CONECT C9 3 C8 C10 O6 CONECT C10 4 C9 C11 O7 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 C18 CONECT C13 4 C12 C14 O8 H13 CONECT C14 4 C1 C13 H141 H142 CONECT C15 4 C1 C11 C16 C17 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 4 C8 H191 H192 H193 CONECT C20 4 C4 O4 H201 H202 CONECT O1 2 C1 HO1 CONECT O2 2 C2 C35 CONECT O3 2 C4 C42 CONECT O4 2 C5 C20 CONECT O5 2 C7 HO5 CONECT O6 1 C9 CONECT O7 2 C10 HO7 CONECT O8 2 C13 C21 CONECT C21 3 O8 O9 C22 CONECT O9 1 C21 CONECT C22 4 C21 O10 C23 H22 CONECT O10 2 C22 HO0 CONECT C23 4 C22 C24 N1 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N1 3 C23 C30 HN1 CONECT C30 3 N1 O11 O12 CONECT O11 1 C30 CONECT O12 2 C30 C31 CONECT C31 4 O12 C32 C33 C34 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 H331 H332 H333 CONECT C34 4 C31 H341 H342 H343 CONECT C35 3 O2 O13 C36 CONECT O13 1 C35 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT C42 3 O3 O14 C43 CONECT O14 1 C42 CONECT C43 4 C42 H431 H432 H433 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT H22 1 C22 CONECT HO0 1 O10 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN1 1 N1 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET TXL 111 HETNAM TXL TAXOTERE FORMUL TXL C43 H53 N1 O14 RESIDUE TXP 80 CONECT O2N 2 PN HO2N CONECT PN 4 O2N O1N O5'A O3 CONECT O1N 1 PN CONECT O5'A 2 PN C5'A CONECT C5'A 4 O5'A C4'A H5'1 H5'2 CONECT C4'A 4 C5'A C3'A O4'A H4'A CONECT C3'A 4 C4'A O3'A C2'A H3'A CONECT O3'A 2 C3'A HO3A CONECT C2'A 4 C3'A O2'A C1'A H2'A CONECT O2'A 2 C2'A HO2' CONECT C1'A 4 C2'A N1N O4'A H1'A CONECT N1N 3 C1'A C6N C2N CONECT C6N 4 N1N C5N H6N1 H6N2 CONECT C5N 3 C6N C4N H5N CONECT C4N 3 C5N C3N H4N CONECT C3N 4 C4N C7N C2N H3N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C2N 4 N1N C3N H2N1 H2N2 CONECT O4'A 2 C4'A C1'A CONECT O3 2 PN PA CONECT PA 4 O3 O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'A H5'B CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9A H1' CONECT C2' 4 C3' C1' O2' H2' CONECT O2' 2 C2' P2 CONECT P2 4 O2' OP3 OP2 OP1 CONECT OP3 2 P2 HOP3 CONECT OP2 2 P2 HOP2 CONECT OP1 1 P2 CONECT N9A 3 C1' C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT HO2N 1 O2N CONECT H5'1 1 C5'A CONECT H5'2 1 C5'A CONECT H4'A 1 C4'A CONECT H3'A 1 C3'A CONECT HO3A 1 O3'A CONECT H2'A 1 C2'A CONECT HO2' 1 O2'A CONECT H1'A 1 C1'A CONECT H6N1 1 C6N CONECT H6N2 1 C6N CONECT H5N 1 C5N CONECT H4N 1 C4N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H3N 1 C3N CONECT HO2A 1 O2A CONECT H5'A 1 C5' CONECT H5'B 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A END HET TXP 80 HETNAM TXP 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHO HETNAM 2 TXP SPHATE FORMUL TXP C21 H32 N7 O17 P3 RESIDUE TY2 26 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HA1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HA CONECT CD2 3 CG CE2 HC CONECT CE1 3 CD1 CZ HD CONECT CE2 3 CD2 CZ NE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT NE2 3 CE2 HE21 HE22 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA1 1 CB CONECT HB2 1 CB CONECT HOT 1 OXT CONECT HA 1 CD1 CONECT HC 1 CD2 CONECT HD 1 CE1 CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HH 1 OH END HET TY2 26 HETNAM TY2 3-AMINO-L-TYROSINE FORMUL TY2 C9 H12 N2 O3 RESIDUE TY3 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ OE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OE2 2 CE2 HE2 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 OE2 CONECT HH 1 OH END HET TY3 25 HETNAM TY3 3-HYDROXY-L-TYROSINE FORMUL TY3 C9 H11 N1 O4 RESIDUE TYA 58 CONECT OPP 2 P C CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT NH2 3 CA HN1 HN2 CONECT CA 4 NH2 C CB HA CONECT C 4 OPP CA H1 H2A CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HN1 1 NH2 CONECT HN2 1 NH2 CONECT HA 1 CA CONECT H1 1 C CONECT H2A 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH END HET TYA 58 HETNAM TYA PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY-PHENYL)-PROPYL EST HETNAM 2 TYA ER ADENOSIN-5'YL ESTER FORMUL TYA C19 H24 N6 O8 P1 1- RESIDUE TYB 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH END HET TYB 23 HETNAM TYB TYROSINAL FORMUL TYB C9 H11 N1 O2 RESIDUE TYC 25 CONECT N 3 CA H0 H CONECT CA 4 N C CB HA CONECT C 3 CA O NXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT OH 2 CZ HH CONECT CZ 3 CE1 CE2 OH CONECT NXT 3 C HT21 HT22 CONECT H0 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HT21 1 NXT CONECT HT22 1 NXT END HET TYC 25 HETNAM TYC L-TYROSINAMIDE FORMUL TYC C9 H12 N2 O2 RESIDUE TYD 41 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT H6 1 C6 END HET TYD 41 HETNAM TYD THYMIDINE-5'- DIPHOSPHATE FORMUL TYD C10 H16 N2 O11 P2 RESIDUE TYI 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ I1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ I2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT I1 1 CE1 CONECT I2 1 CE2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HXT 1 OXT END HET TYI 24 HETNAM TYI 3,5-DIIODOTYROSINE FORMUL TYI C9 H9 I2 N1 O3 RESIDUE TYK 141 CONECT C19 4 C20 C6 H191 H192 CONECT C20 3 C19 O20 H20 CONECT O20 1 C20 CONECT C1 3 C2 O1 O15 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C18 H4 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C19 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C21 H8 CONECT C9 3 C8 C10 O9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C22 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 C23 H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C21 4 C8 H211 H212 H213 CONECT C22 4 C12 H221 H222 H223 CONECT C23 4 C14 O1C H231 H232 CONECT O1 1 C1 CONECT O3 2 C3 H03 CONECT O9 1 C9 CONECT O15 2 C1 C15 CONECT C1A 4 C2A O1A O5A HC1A CONECT C2A 4 C1A C3A O2A HC2A CONECT C3A 4 C2A C4A N3A HC3A CONECT C4A 4 C3A C5A O4A HC4A CONECT C5A 4 C4A C6A O5A HC5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A H02A CONECT N3A 3 C3A C7A C8A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT C1B 4 O4A C2B O5B HC1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B HC4B CONECT C5B 4 C4B C6B O5B HC5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT O3B 2 C3B H03B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O1C O5C HC1C CONECT C2C 4 C1C C3C O2C HC2C CONECT C3C 4 C2C C4C O3C HC3C CONECT C4C 4 C3C C5C O4C HC4C CONECT C5C 4 C4C C6C O5C HC5C CONECT C6C 4 C5C H6C1 H6C2 H6C3 CONECT C7C 4 O2C H7C1 H7C2 H7C3 CONECT C8C 4 O3C H8C1 H8C2 H8C3 CONECT O1C 2 C23 C1C CONECT O2C 2 C2C C7C CONECT O3C 2 C3C C8C CONECT O4C 2 C4C H04C CONECT O5C 2 C1C C5C CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H03 1 O3 CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H02A 1 O2A CONECT HC1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT H03B 1 O3B CONECT HO4B 1 O4B CONECT HC1C 1 C1C CONECT HC2C 1 C2C CONECT HC3C 1 C3C CONECT HC4C 1 C4C CONECT HC5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H7C3 1 C7C CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H8C3 1 C8C CONECT H04C 1 O4C END HET TYK 141 HETNAM TYK TYLOSIN FORMUL TYK C46 H77 N1 O17 RESIDUE TYL 20 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 C HN CONECT C 3 N CM O CONECT CM 4 C HM1 HM2 HM3 CONECT O4 2 C4 HO4 CONECT O 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HO4 1 O4 END HET TYL 20 HETNAM TYL N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL) FORMUL TYL C8 H9 N1 O2 RESIDUE TYM 61 CONECT P 4 O1P O2P O5' OPP CONECT O1P 2 P H1PO CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1'C CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC8 CONECT C2' 4 C1' O2' C3' H2'C CONECT O2' 2 C2' H2'O CONECT C3' 4 C4' C2' O3' H3'C CONECT O3' 2 C3' H3'O CONECT NH3 3 CA HH31 HH32 CONECT CA 4 NH3 CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3C CONECT CD1 3 CG NE1 HD1C CONECT NE1 3 CE2 CD1 HE1N CONECT CZ2 3 CE2 CH2 HZ2C CONECT CZ3 3 CE3 CH2 HZ3C CONECT CH2 3 CZ2 CZ3 HH2C CONECT C 3 CA O OPP CONECT O 1 C CONECT OPP 2 P C CONECT H1PO 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H1'C 1 C1' CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC8 1 C8 CONECT H2'C 1 C2' CONECT H2'O 1 O2' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT HH31 1 NH3 CONECT HH32 1 NH3 CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HE3C 1 CE3 CONECT HD1C 1 CD1 CONECT HE1N 1 NE1 CONECT HZ2C 1 CZ2 CONECT HZ3C 1 CZ3 CONECT HH2C 1 CH2 END HET TYM 61 HETNAM TYM TRYPTOPHANYL-5'AMP FORMUL TYM C21 H24 N7 O8 P1 RESIDUE TYN 39 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OC CONECT OC 2 CZ C5 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT O1 2 N1 N2 CONECT N1 3 O1 C1 HN1 CONECT N2 3 O1 C6 HN2 CONECT N3 3 C2 HN31 HN32 CONECT C1 3 N1 C2 C6 CONECT C2 3 N3 C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 OC C4 C6 CONECT C6 3 N2 C1 C5 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H3 1 C3 CONECT H4 1 C4 END HET TYN 39 HETNAM TYN AMINOBENZOFURAZAN-O-TYROSINE FORMUL TYN C15 H16 N4 O4 RESIDUE TYO 28 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 OE1 HE1 CONECT OE1 2 CE1 HOE1 CONECT CD2 3 CG CE2 HD21 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 OH HZ CONECT OH 2 CZ OH1 CONECT OH1 2 OH HOH1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOE1 1 OE1 CONECT HD21 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HOH1 1 OH1 CONECT HXT 1 OXT END HET TYO 28 HETNAM TYO (4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)-2-HYDROXYVINYL]HEP HETNAM 2 TYO TA-4,6-DIENOIC ACID FORMUL TYO C9 H13 N1 O5 RESIDUE TYP 35 CONECT N 3 CA CP H CONECT CA 4 N C CB HA CONECT C 3 CA O NP CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CD2 3 CG CE2 HD2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT NP 3 C CAP CDP CONECT CAP 4 NP CP CBP HAP CONECT CP 3 N CAP OP CONECT OP 1 CP CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP CDP HGP1 HGP2 CONECT CDP 4 NP CGP HDP1 HDP2 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HAP 1 CAP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HDP1 1 CDP CONECT HDP2 1 CDP END HET TYP 35 HETSYN TYP (3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]PYRA HETSYN 2 TYP ZINE-1,4-DIONE HETNAM TYP CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR FORMUL TYP C14 H16 N2 O3 RESIDUE TYQ 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 OZ CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ N5 CONECT CZ 3 CE1 CE2 OH CONECT OZ 2 CD1 HZ CONECT N5 3 CE2 HN51 HN52 CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 OZ CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HH 1 OH CONECT HXT 1 OXT END HET TYQ 27 HETNAM TYQ 3-AMINO-6-HYDROXY-TYROSINE FORMUL TYQ C9 H12 N2 O4 RESIDUE TYR 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET TYR 24 HETNAM TYR TYROSINE FORMUL TYR C9 H11 N1 O3 RESIDUE TYS 28 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ S CONECT S 4 OH O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO3 1 O3 CONECT HXT 1 OXT END HET TYS 28 HETNAM TYS SULFONATED TYROSINE FORMUL TYS C9 H11 N1 O6 S1 RESIDUE TYT 44 CONECT N1 3 C1 H1 H2 CONECT C1 4 N1 C2 C3 H3 CONECT C2 3 C1 O1 O2 CONECT O1 2 C2 H19 CONECT O2 1 C2 CONECT C3 4 C1 C4 H4 H5 CONECT C4 4 C3 C5 C18 H6 CONECT C5 3 C4 O3 C6 CONECT O3 1 C5 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 O4 C8 CONECT O4 2 C7 H20 CONECT C8 3 C7 N2 C18 CONECT N2 2 C8 C9 CONECT C9 4 N2 C10 C11 H8 CONECT C10 4 C9 C11 H9 H10 CONECT C11 4 C9 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C12 C16 H16 CONECT C18 4 C4 C8 H17 H18 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C1 CONECT H19 1 O1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H20 1 O4 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C18 END HET TYT 44 HETSYN TYT 2-AMINO-3-[4-HYDROXY-6-OXO-3-(2-PHENYL-CYCLOPROPYLIMINO HETSYN 2 TYT )-CYCLOHEXA-1,4-DIENYL]-PROPIONIC ACID HETNAM TYT TYROSINE DERIVATIVE FORMUL TYT C18 H20 N2 O4 RESIDUE TYU 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 4 N1 C5 H61 H62 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C6 C4 H51 H52 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' END HET TYU 33 HETSYN TYU 1-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL) HETSYN 2 TYU -4- HYDROXY-TETRAHYDRO-PYRIMIDIN-2-ONE HETNAM TYU TETRAHYDROURIDINE FORMUL TYU C9 H16 N2 O6 RESIDUE TYV 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET TYV 22 HETNAM TYV TYVELOSE FORMUL TYV C6 H12 O4 RESIDUE TYX 31 CONECT N 3 CA HN1A HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB C8 CONECT C6 3 C5 C1 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C7 3 C8 O1 N1 CONECT C8 4 SG C7 H81 H82 CONECT C3 3 C4 N1 C2 CONECT C1 3 C6 C2 H1 CONECT O1 1 C7 CONECT N1 3 C7 C3 HN1 CONECT C2 3 C3 C1 H2 CONECT OXT 2 C HOXT CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HOXT 1 OXT END HET TYX 31 HETNAM TYX S-(2-ANILINO-2-OXOETHYL)-L-CYSTEINE FORMUL TYX C11 H14 N2 O3 S1 RESIDUE TYY 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 OZ CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ N5 CONECT CZ 3 CE1 CE2 OH CONECT OZ 1 CD1 CONECT N5 2 CE2 HN5 CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HN5 1 N5 CONECT HH 1 OH CONECT HXT 1 OXT END HET TYY 25 HETNAM TYY 3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA-1,4-DIENYL)-ALANIN HETNAM 2 TYY E FORMUL TYY C9 H10 N2 O4 RESIDUE TYZ 22 CONECT O1 1 C7 CONECT O2 2 C7 H1 CONECT C7 3 O1 O2 C3 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 N CONECT C1 3 C6 C2 HA CONECT C2 3 C3 C1 H2 CONECT C8 3 N O4 C9 CONECT N 3 C6 C8 HN CONECT O4 1 C8 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT H1 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HA 1 C1 CONECT H2 1 C2 CONECT HN 1 N CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET TYZ 22 HETNAM TYZ PARA ACETAMIDO BENZOIC ACID FORMUL TYZ C9 H9 N1 O3 RESIDUE TZ4 95 CONECT N3 3 C19 HN31 HN32 CONECT C19 3 N3 C18 C15 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C14 C4 CONECT C14 3 C16 C15 C7 CONECT C15 3 C19 C14 H15 CONECT C7 3 C14 C8 N2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C4 3 C16 C3 C6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N1 C5 CONECT N1 3 C1 HN11 HN12 CONECT C6 3 C4 C5 N2 CONECT C5 3 C1 C6 H5 CONECT N2 3 C7 C6 C20 CONECT C20 4 N2 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 N4 C27 CONECT N4 2 C26 N5 CONECT N5 2 N4 N6 CONECT N6 3 N5 C27 C28 CONECT C27 3 C26 N6 H27 CONECT C28 4 N6 C29 H281 H282 CONECT C29 4 C28 N7 H291 H292 CONECT N7 3 C29 C30 HN7 CONECT C30 3 N7 C31 C39 CONECT C31 3 C30 C32 C33 CONECT C32 3 C31 C36 H32 CONECT C33 3 C31 C34 N8 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT N8 2 C33 C37 CONECT C37 3 N8 C38 C39 CONECT C38 4 C37 C42 H381 H382 CONECT C39 3 C30 C37 C40 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C38 C41 H421 H422 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN7 1 N7 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 END HET TZ4 95 HETNAM TZ4 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9- HETNAM 2 TZ4 ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHE HETNAM 3 TZ4 NANTHRIDINIUM FORMUL TZ4 C42 H45 N8 1+ RESIDUE TZ5 95 CONECT N2 3 C8 HN21 HN22 CONECT C8 3 N2 C7 C19 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C18 C4 CONECT C19 3 C8 C18 H19 CONECT C18 3 C5 C19 N3 CONECT N3 3 C18 C11 C20 CONECT C11 3 N3 C12 C10 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C10 3 C11 C9 C4 CONECT C9 3 C10 C1 H9 CONECT C4 3 C5 C10 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C9 C2 N1 CONECT N1 3 C1 HN11 HN12 CONECT C20 4 N3 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 N4 C27 CONECT N4 3 C26 N5 C28 CONECT N5 2 N4 N6 CONECT N6 2 N5 C27 CONECT C27 3 C26 N6 H27 CONECT C28 4 N4 C29 H281 H282 CONECT C29 4 C28 N7 H291 H292 CONECT N7 3 C29 C30 HN7 CONECT C30 3 N7 C31 C39 CONECT C31 3 C30 C32 C33 CONECT C32 3 C31 C36 H32 CONECT C33 3 C31 C34 N8 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT N8 2 C33 C37 CONECT C37 3 N8 C38 C39 CONECT C38 4 C37 C42 H381 H382 CONECT C39 3 C30 C37 C40 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C38 C41 H421 H422 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN7 1 N7 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 END HET TZ5 95 HETNAM TZ5 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9- HETNAM 2 TZ5 ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHE HETNAM 3 TZ5 NANTHRIDINIUM FORMUL TZ5 C42 H45 N8 1+ RESIDUE TZA 30 CONECT NH 3 CZ HNH1 HNH2 CONECT CZ 4 NH CE2 CE1 HCZ CONECT CE2 3 CZ CD2 HE22 CONECT CD2 3 CE2 CG HD22 CONECT CE1 3 CZ CD1 HE11 CONECT CD1 3 CE1 CG HD11 CONECT CG 4 CD2 CD1 CX HCG CONECT CX 4 CG CB HCX1 HCX2 CONECT CB 4 CX CA HCB1 HCB2 CONECT CA 4 CB N C HCA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT HNH1 1 NH CONECT HNH2 1 NH CONECT HCZ 1 CZ CONECT HE22 1 CE2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HD11 1 CD1 CONECT HCG 1 CG CONECT HCX1 1 CX CONECT HCX2 1 CX CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 END HET TZA 30 HETSYN TZA 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID HETNAM TZA TRANS-AMICLENOMYCIN FORMUL TZA C10 H16 N2 O2 RESIDUE TZB 22 CONECT C31 3 C41 C21 HC3 CONECT C41 4 C31 HC1 HC2 HC3A CONECT C21 3 C31 N C2 CONECT N 3 C21 HN1 HN2 CONECT C2 3 C21 S6 N1 CONECT S6 2 C2 C4 CONECT C4 4 S6 C5 HC41 HC42 CONECT C5 4 C4 C6 N1 HC5 CONECT O7 1 C6 CONECT C6 3 C5 O7 O71 CONECT N1 2 C2 C5 CONECT O71 2 C6 HO' CONECT HC3 1 C31 CONECT HC1 1 C41 CONECT HC2 1 C41 CONECT HC3A 1 C41 CONECT HN1 1 N CONECT HN2 1 N CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HO' 1 O71 END HET TZB 22 HETNAM TZB (4S)-2-[(1E)-1-AMINOPROP-1-ENYL]-4,5-DIHYDRO-1,3-THIAZO HETNAM 2 TZB LE-4-CARBOXYLIC ACID FORMUL TZB C7 H10 N2 O2 S1 RESIDUE TZC 14 CONECT N1 3 N2 C5 C6 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N1 N4 H5 CONECT C6 3 N1 N7 N8 CONECT N7 3 C6 HN71 HN72 CONECT N8 3 C6 HN81 HN82 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET TZC 14 HETNAM TZC 1,2,4-TRIAZOLE-CARBOXAMIDINE FORMUL TZC C3 H6 N5 1+ RESIDUE TZD 45 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C35 CONECT C6' 3 N1' C5' H6' CONECT C35 4 C5' N3 H351 H352 CONECT N3 3 C35 C2 C4 CONECT C2 3 N3 OC2 S1 CONECT OC2 1 C2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 N3 C5 C4A CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 2 P1 H13 CONECT P2 4 O11 O21 O22 O23 CONECT O21 2 P2 H21 CONECT O22 1 P2 CONECT O23 2 P2 H23 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H351 1 C35 CONECT H352 1 C35 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H13 1 O13 CONECT H21 1 O21 CONECT H23 1 O23 END HET TZD 45 HETSYN TZD THIAMIN THIAZOLONE DIPHOSPHATE HETNAM TZD 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL- HETNAM 2 TZD 2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DI HETNAM 3 TZD PHOSPHATE FORMUL TZD C12 H18 N4 O8 P2 S1 RESIDUE TZE 18 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 CM CONECT C3 3 C2 S1 C1' CONECT S1 2 C1 C3 CONECT CM 4 C2 H1M H2M H3M CONECT C1' 4 C3 C2' H11' H12' CONECT C2' 4 C1' OXT H21' H22' CONECT OXT 2 C2' HXT CONECT H1 1 C1 CONECT H1M 1 CM CONECT H2M 1 CM CONECT H3M 1 CM CONECT H11' 1 C1' CONECT H12' 1 C1' CONECT H21' 1 C2' CONECT H22' 1 C2' CONECT HXT 1 OXT END HET TZE 18 HETSYN TZE 4-METHYL-5-HYDROXYETHYLTHIAZOLE HETNAM TZE 2-(4-METHYL-THIAZOL-5-YL)-ETHANOL FORMUL TZE C6 H9 N1 O1 S1 RESIDUE TZL 20 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT C6 4 C2 C7 C9 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET TZL 20 HETNAM TZL 2-(SEC-BUTYL)THIAZOLE FORMUL TZL C7 H11 N1 S1 RESIDUE TZO 11 CONECT C2 3 N1 S3 HC21 CONECT N1 2 C2 C5 CONECT S3 2 C2 C4 CONECT C5 3 N1 C4 C6 CONECT C4 3 S3 C5 HC41 CONECT C6 3 C5 O7 O61 CONECT O7 1 C6 CONECT O61 2 C6 HO' CONECT HC21 1 C2 CONECT HC41 1 C4 CONECT HO' 1 O61 END HET TZO 11 HETNAM TZO 1,3-THIAZOLE-4-CARBOXYLIC ACID FORMUL TZO C4 H3 N1 O2 S1 RESIDUE TZP 23 CONECT N3 2 C2 C4 CONECT C2 3 N3 S1 H21 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 P1 CONECT P1 4 O7 O1 O2 O3 CONECT O1 2 P1 HO11 CONECT O2 1 P1 CONECT O3 2 P1 HO31 CONECT H21 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO11 1 O1 CONECT HO31 1 O3 END HET TZP 23 HETNAM TZP 4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE FORMUL TZP C6 H10 N1 O4 P1 S1 RESIDUE TZY 39 CONECT C7 3 C3 N12 H7 CONECT C9 3 N6 O4 H9 CONECT C13 3 C8 C16 H13 CONECT C21 4 C17 C24 C23 H21 CONECT C8 3 C13 C3 H8 CONECT C18 3 F22 C15 C14 CONECT C16 3 C13 N12 N19 CONECT F22 1 C18 CONECT C15 3 C18 C11 H15 CONECT C11 3 C15 C5 H11 CONECT C14 3 C18 C10 H14 CONECT C10 3 C14 C5 H10 CONECT C5 3 C11 C10 C2 CONECT C2 3 C5 N6 C1 CONECT N6 2 C9 C2 CONECT O4 2 C9 C1 CONECT C1 3 C2 O4 C3 CONECT C3 3 C7 C8 C1 CONECT N12 3 C7 C16 C17 CONECT C17 3 C21 N12 N20 CONECT C24 4 C21 H241 H242 H243 CONECT C23 4 C21 H231 H232 H233 CONECT N19 2 C16 N20 CONECT N20 2 C17 N19 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET TZY 39 HETSYN TZY TRIAZOLOPYRIDINE HETNAM TZY 6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1,2, HETNAM 2 TZY 4]TRIAZOLO[4,3-A]PYRIDINE FORMUL TZY C18 H15 F1 N4 O1 RESIDUE TZZ 17 CONECT C 4 O1 H1 H2 H3 CONECT O1 2 C P CONECT P 4 O1 O O2 O3 CONECT O 1 P CONECT O2 2 P C1 CONECT C1 4 O2 H11 H12 H13 CONECT O3 2 P C2 CONECT C2 4 O3 H21 H22 H23 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET TZZ 17 HETNAM TZZ TRIMETHYL PHOSPHATE FORMUL TZZ C3 H9 O4 P1 RESIDUE U 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET U 34 HETNAM U URIDINE-5'-MONOPHOSPHATE FORMUL U C9 H13 N2 O9 P1 RESIDUE U01 40 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT CA4 3 CA5 CD1 OA3 CONECT CA5 3 CA4 CA6 CD4 CONECT CA6 3 CA CA5 OA6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 BR CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 CG4 HG2 CONECT CG3 4 CG2 HG31 HG32 HG33 CONECT CG4 4 CG2 HG41 HG42 HG43 CONECT CD1 3 CA4 CD2 HD1 CONECT CD2 3 CD1 CD3 HD2 CONECT CD3 3 CD2 CD4 HD3 CONECT CD4 3 CA5 CD3 HD4 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT OA6 2 CA6 HO6 CONECT BR 1 CB4 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HG43 1 CG4 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HO6 1 OA6 END HET U01 40 HETSYN U01 PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-ET HETSYN 2 U01 HYLBENZYL)-4-HYDROXYCOUMARIN HETNAM U01 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROME HETNAM 2 U01 N-2-ONE FORMUL U01 C19 H17 Br1 O3 RESIDUE U02 79 CONECT CZ8 4 CZ5 HZ81 HZ82 HZ83 CONECT CZ7 4 CZ5 HZ71 HZ72 HZ73 CONECT CZ6 4 CZ5 HZ61 HZ62 HZ63 CONECT CZ5 4 CZ8 CZ7 CZ6 OZ5 CONECT OZ5 2 CZ5 CZ4 CONECT CZ4 3 OZ5 OZ4 NZ3 CONECT OZ4 1 CZ4 CONECT NZ3 3 CZ4 CZ3 HNZ3 CONECT CZ3 4 NZ3 CZ2 HZ31 HZ32 CONECT CZ2 4 CZ3 CZ1 HZ21 HZ22 CONECT CZ1 3 CZ2 OZ1 NZ1 CONECT OZ1 1 CZ1 CONECT NZ1 3 CZ1 CB5 HNZ1 CONECT CB5 3 NZ1 CB4 CB6 CONECT CB4 3 CB5 CB3 HB4 CONECT CB3 3 CB4 CB2 HB3 CONECT CB2 3 CB3 CB1 HB2 CONECT CB1 3 CB2 CB6 CG1 CONECT CB6 3 CB5 CB1 HB6 CONECT CG1 4 CB1 CG2 CA HG1 CONECT CG2 4 CG1 CG3 CG4 HG2 CONECT CG3 3 CG2 CG4 HG3 CONECT CG4 3 CG2 CG3 HG4 CONECT CA 3 CG1 CA2 CA6 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CD 4 CA4 CD1 CE HD CONECT CD1 4 CD CD2 HD11 HD12 CONECT CD2 4 CD1 HD21 HD22 HD23 CONECT CE 4 CD CE1 HE1 HE2A CONECT CE1 3 CE CE2 CE6 CONECT CE2 3 CE1 CE3 HE2 CONECT CE3 3 CE2 CE4 HE3 CONECT CE4 3 CE3 CE5 HE4 CONECT CE5 3 CE4 CE6 HE5 CONECT CE6 3 CE1 CE5 HE6 CONECT HZ81 1 CZ8 CONECT HZ82 1 CZ8 CONECT HZ83 1 CZ8 CONECT HZ71 1 CZ7 CONECT HZ72 1 CZ7 CONECT HZ73 1 CZ7 CONECT HZ61 1 CZ6 CONECT HZ62 1 CZ6 CONECT HZ63 1 CZ6 CONECT HNZ3 1 NZ3 CONECT HZ31 1 CZ3 CONECT HZ32 1 CZ3 CONECT HZ21 1 CZ2 CONECT HZ22 1 CZ2 CONECT HNZ1 1 NZ1 CONECT HB4 1 CB4 CONECT HB3 1 CB3 CONECT HB2 1 CB2 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG3 1 CG3 CONECT HG4 1 CG4 CONECT HA5 1 CA5 CONECT HO6 1 OA6 CONECT HD 1 CD CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE1 1 CE CONECT HE2A 1 CE CONECT HE2 1 CE2 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HE5 1 CE5 CONECT HE6 1 CE6 END HET U02 79 HETNAM U02 [2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-3- HETNAM 2 U02 YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]-CARBAMI HETNAM 3 U02 C ACID TERT-BUTYL ESTER FORMUL U02 C33 H38 N2 O6 RESIDUE U03 41 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT CA4 3 CA5 CD1 OA3 CONECT CA5 3 CA4 CA6 CD4 CONECT CA6 3 CA CA5 OA6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 HG21 HG22 CONECT CG3 4 CG2 HG31 HG32 HG33 CONECT CD1 3 CA4 CD2 HD1 CONECT CD2 3 CD1 CD3 OE3 CONECT CD3 3 CD2 CD4 HD3 CONECT CD4 3 CA5 CD3 HD4 CONECT CE3 4 OE3 HE31 HE32 HE33 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT OA6 2 CA6 HO6 CONECT OE3 2 CD2 CE3 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HD1 1 CD1 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HE33 1 CE3 CONECT HO6 1 OA6 END HET U03 41 HETNAM U03 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE FORMUL U03 C19 H18 O4 RESIDUE U04 61 CONECT CA 3 CA2 CA9 CB CONECT CA2 3 CA OA2 OA3 CONECT CA3 3 CA4 CA8 OA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 CA7 HA6 CONECT CA7 3 CA6 CA8 HA7 CONECT CA8 3 CA3 CA7 CA9 CONECT CA9 3 CA CA8 OA9 CONECT CB 4 CA CB1 CB7 HB CONECT CB1 3 CB CB2 CB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 NB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CB7 4 CB CB8 HB71 HB72 CONECT CB8 4 CB7 HB81 HB82 HB83 CONECT CG1 3 CG2 NB5 OG1 CONECT CG2 4 CG1 NG2 HG21 HG22 CONECT CG3 3 NG2 OG3 OG4 CONECT CG4 4 CG5 CG6 CG7 OG4 CONECT CG5 4 CG4 HG51 HG52 HG53 CONECT CG6 4 CG4 HG61 HG62 HG63 CONECT CG7 4 CG4 HG71 HG72 HG73 CONECT NB5 3 CB5 CG1 HN5 CONECT NG2 3 CG2 CG3 HN2 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA3 CONECT OA9 2 CA9 HO9 CONECT OG1 1 CG1 CONECT OG3 1 CG3 CONECT OG4 2 CG3 CG4 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA7 1 CA7 CONECT HB 1 CB CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT HB83 1 CB8 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG51 1 CG5 CONECT HG52 1 CG5 CONECT HG53 1 CG5 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HG63 1 CG6 CONECT HG71 1 CG7 CONECT HG72 1 CG7 CONECT HG73 1 CG7 CONECT HN5 1 NB5 CONECT HN2 1 NG2 CONECT HO9 1 OA9 END HET U04 61 HETSYN U04 U097410 HETNAM U04 ({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYL HETNAM 2 U04 CARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER FORMUL U04 C25 H28 N2 O6 RESIDUE U05 36 CONECT N1 2 C2 C1A CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A O13 N6 CONECT O13 1 C5 CONECT N6 3 C5 C12 C6A CONECT C12 4 N6 H121 H122 H123 CONECT C6A 3 N6 C7 C11 CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N C10 CONECT N 3 C9 O1 O2 CONECT O1 1 N CONECT O2 1 N CONECT C10 3 C9 C11 H10 CONECT C11 3 C6A C10 N11 CONECT N11 3 C11 C14 C1A CONECT C14 4 N11 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C1A 3 N1 C4A N11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET U05 36 HETSYN U05 1051U91 HETNAM U05 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B] HETNAM 2 U05 [1,5]BENZODIAZEPIN-5-ONE FORMUL U05 C15 H14 N4 O3 RESIDUE U0E 94 CONECT C1 4 C2 H11A H12 H13A CONECT C2 3 C1 N1 O1 CONECT C3 4 C4 C11 N1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 H101 H102 CONECT C11 4 C3 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 3 C13 N2 O3 CONECT C18 4 C19 C22 N2 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 N3 O4 CONECT C22 3 C18 N4 O5 CONECT C23 4 C24 C25 N4 H23 CONECT C24 3 C23 N5 O6 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N6 H271 H272 CONECT C28 3 N6 N7 N8 CONECT N1 3 C2 C3 HN1 CONECT N2 3 C17 C18 HN2 CONECT N3 3 C21 HN31 HN32 CONECT N4 3 C22 C23 HN4 CONECT N5 3 C24 HN51 HN52 CONECT N6 3 C27 C28 HN6 CONECT N7 2 C28 HN7 CONECT N8 3 C28 HN81 HN82 CONECT O1 1 C2 CONECT O2 2 C11 HO2 CONECT O3 1 C17 CONECT O4 1 C21 CONECT O5 1 C22 CONECT O6 1 C24 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO2 1 O2 END HET U0E 94 HETNAM U0E N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-IS HETNAM 2 U0E OPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE FORMUL U0E C28 H52 N8 O6 RESIDUE U1 1 END HET U1 1 HETNAM U1 URANIUM ATOM FORMUL U1 U1 RESIDUE U10 153 CONECT C1 3 C2 C6 C1M CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C1 C5 C7 CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT C3M 4 O3 H3M1 H3M2 H3M3 CONECT C4M 4 O4 H4M1 H4M2 H4M3 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 H501 H502 H503 CONECT C51 4 C49 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 C56 CONECT C55 4 C54 H551 H552 H553 CONECT C56 4 C54 H561 H562 H563 CONECT O2 1 C2 CONECT O3 2 C3 C3M CONECT O4 2 C4 C4M CONECT O5 1 C5 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H4M3 1 C4M CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 C53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 END HET U10 153 HETNAM U10 UBIQUINONE-10 FORMUL U10 C59 H90 O4 RESIDUE U11 47 CONECT F29 1 C9 CONECT C9 4 F29 F30 F31 C5 CONECT F30 1 C9 CONECT F31 1 C9 CONECT C5 3 C9 C2 C6 CONECT C2 3 C5 C4 H2 CONECT C4 3 C2 C7 H4 CONECT C6 3 C5 C3 H6 CONECT C3 3 C6 C7 H3 CONECT C7 3 C4 C3 C11 CONECT C11 4 C7 N24 C23 H11 CONECT N24 3 C11 H241 H242 CONECT C23 4 C11 O27 C25 H23 CONECT O27 2 C23 HO27 CONECT C25 3 C23 O31 N32 CONECT O31 1 C25 CONECT N32 3 C25 C33 HN32 CONECT C33 4 N32 C37 C36 H33 CONECT C37 4 C33 H371 H372 H373 CONECT C36 3 C33 O41 N42 CONECT O41 1 C36 CONECT N42 3 C36 C43 HN42 CONECT C43 4 N42 C47 H431 H432 CONECT C47 3 C43 O60 O61 CONECT O60 1 C47 CONECT O61 2 C47 C62 CONECT C62 4 O61 H621 H622 H623 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN42 1 N42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 END HET U11 47 HETSYN U11 {2-[3-AMINO-2-HYDROXY-3-(4-TRIFLUOROMETHYL-PHENYL)-PROP HETSYN 2 U11 IONYLAMINO]-PROPIONYLAMINO}-ACETIC ACID METHYL ESTER HETNAM U11 METHYL N-{(2S,3R)-3-AMINO-2-HYDROXY-3-[4-(TRIFLUOROMETH HETNAM 2 U11 YL)PHENYL]PROPANOYL}ALANYLGLYCINATE FORMUL U11 C16 H20 F3 N3 O5 RESIDUE U12 26 CONECT F3 1 C10 CONECT C10 4 F3 F1 F2 C8 CONECT F1 1 C10 CONECT F2 1 C10 CONECT C8 3 C10 C5 C7 CONECT C5 3 C8 C9 H5 CONECT C9 3 C5 C6 H9 CONECT C6 3 C9 C4 H6 CONECT C7 3 C8 C4 H7 CONECT C4 3 C6 C7 N6 CONECT N6 2 C4 N3 CONECT N3 2 N6 C1 CONECT C1 3 N3 C3 C2 CONECT C3 3 C1 N5 N4 CONECT N5 2 C3 HN52 CONECT N4 2 C3 N1 CONECT N1 2 N4 C2 CONECT C2 3 C1 N1 N2 CONECT N2 3 C2 HN21 HN22 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN52 1 N5 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET U12 26 HETNAM U12 5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YL HETNAM 2 U12 AMINE FORMUL U12 C10 H7 F3 N6 RESIDUE U13 23 CONECT F7 1 C3 CONECT C3 3 F7 C6 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 C4 N9 CONECT C4 3 C5 C1 H4 CONECT C1 3 C3 C4 H1 CONECT N9 2 C5 N13 CONECT N13 2 N9 C14 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 N16 N20 CONECT N16 3 C19 H161 H162 CONECT N20 2 C19 N17 CONECT N17 2 N20 C15 CONECT C15 3 C14 N17 N18 CONECT N18 2 C15 H182 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H182 1 N18 END HET U13 23 HETNAM U13 4-(4-FLUORO-PHENYLAZO)-5-IMINO-5H-PYRAZOL-3-YLAMINE FORMUL U13 C9 H7 F1 N6 RESIDUE U14 26 CONECT O2 1 C4 CONECT C4 3 O2 O1 C9 CONECT O1 2 C4 HO1 CONECT C9 3 C4 C6 C8 CONECT C6 3 C9 C10 H6 CONECT C10 3 C6 C7 H10 CONECT C7 3 C10 C5 H7 CONECT C8 3 C9 C5 H8 CONECT C5 3 C7 C8 N6 CONECT N6 2 C5 N5 CONECT N5 2 N6 C2 CONECT C2 3 N5 C3 C1 CONECT C3 3 C2 N4 N2 CONECT N4 3 C3 HN41 HN42 CONECT N2 2 C3 N3 CONECT C1 3 C2 N3 N1 CONECT N3 2 N2 C1 CONECT N1 2 C1 HN12 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN12 1 N1 END HET U14 26 HETNAM U14 3-(5-AMINO-3-IMINO-3H-PYRAZOL-4-YLAZO)-BENZOIC ACID FORMUL U14 C10 H8 N6 O2 RESIDUE U15 59 CONECT O42 1 C41 CONECT C41 3 O42 O43 C37 CONECT O43 2 C41 C44 CONECT C44 4 O43 H441 H442 H443 CONECT C37 4 C41 C39 N36 H37 CONECT C39 4 C37 C48 H391 H392 CONECT C48 4 C39 C53 C51 H48 CONECT C53 4 C48 H531 H532 H533 CONECT C51 4 C48 H511 H512 H513 CONECT N36 3 C37 C27 HN36 CONECT C27 3 N36 O35 C24 CONECT O35 1 C27 CONECT C24 4 C27 C28 N23 H24 CONECT C28 4 C24 H281 H282 H283 CONECT N23 3 C24 C20 HN23 CONECT C20 3 N23 O22 C14 CONECT O22 1 C20 CONECT C14 4 C20 O19 C7 H14 CONECT O19 2 C14 HO19 CONECT C7 4 C14 N15 C3 H7 CONECT N15 3 C7 H151 H152 CONECT C3 3 C7 C6 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 C9 C4 CONECT C9 4 C5 H91 H92 H93 CONECT C4 3 C5 C1 H4 CONECT C1 3 C3 C4 H1 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H48 1 C48 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HN36 1 N36 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN23 1 N23 CONECT H14 1 C14 CONECT HO19 1 O19 CONECT H7 1 C7 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H4 1 C4 CONECT H1 1 C1 END HET U15 59 HETSYN U15 2-[2-(3-AMINO-2-HYDROXY-3-P-TOLYL-PROPIONYLAMINO)-PROPI HETSYN 2 U15 ONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER HETNAM U15 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)P HETNAM 2 U15 ROPANOYL]-D-ALANYL-D-LEUCINATE FORMUL U15 C20 H31 N3 O5 RESIDUE U16 65 CONECT O31 1 C25 CONECT C25 3 O31 C23 N32 CONECT C23 4 C25 C11 O27 H23 CONECT C11 4 C23 C7 N24 H11 CONECT C7 3 C11 C3 C4 CONECT C3 3 C7 C6 H3 CONECT C6 3 C3 C5 H6 CONECT C5 3 C6 C9 C2 CONECT C9 4 C5 C14 C15 H9 CONECT C14 4 C9 H141 H142 H143 CONECT C15 4 C9 H151 H152 H153 CONECT C2 3 C5 C4 H2 CONECT C4 3 C7 C2 H4 CONECT N24 3 C11 H241 H242 CONECT O27 2 C23 HO27 CONECT N32 3 C25 C33 HN32 CONECT C33 4 N32 C37 C36 H33 CONECT C37 4 C33 H371 H372 H373 CONECT C36 3 C33 O41 N42 CONECT O41 1 C36 CONECT N42 3 C36 C43 HN42 CONECT C43 4 N42 C45 C47 H43 CONECT C45 4 C43 C49 H451 H452 CONECT C49 4 C45 C52 C53 H49 CONECT C52 4 C49 H521 H522 H523 CONECT C53 4 C49 H531 H532 H533 CONECT C47 3 C43 O60 O61 CONECT O60 1 C47 CONECT O61 2 C47 C62 CONECT C62 4 O61 H621 H622 H623 CONECT H23 1 C23 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H241 1 N24 CONECT H242 1 N24 CONECT HO27 1 O27 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN42 1 N42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H49 1 C49 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 END HET U16 65 HETSYN U16 2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-PROPIONY HETSYN 2 U16 LAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC ACID METHYL HETSYN 3 U16 ESTER HETNAM U16 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENY HETNAM 2 U16 L)PROPANOYL]-D-ALANYL-D-LEUCINATE FORMUL U16 C22 H35 N3 O5 RESIDUE U17 59 CONECT O2 1 C10 CONECT C10 3 O2 C9 N2 CONECT C9 4 C10 C7 O1 H9 CONECT C7 4 C9 C3 N1 H7 CONECT C3 4 C7 C6 H31 H32 CONECT C6 4 C3 C2 H61 H62 CONECT C2 4 C6 C5 H21 H22 CONECT C5 4 C2 H51 H52 H53 CONECT N1 3 C7 HN11 HN12 CONECT O1 2 C9 HO1 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C13 C12 H11 CONECT C13 4 C11 O6 H131 H132 CONECT O6 2 C13 HO6 CONECT C12 3 C11 O3 N3 CONECT O3 1 C12 CONECT N3 3 C12 C14 HN3 CONECT C14 4 N3 C15 C16 H14 CONECT C15 4 C14 C17 H151 H152 CONECT C17 4 C15 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C16 3 C14 O4 O5 CONECT O4 1 C16 CONECT O5 2 C16 C20 CONECT C20 4 O5 H201 H202 H203 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO6 1 O6 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET U17 59 HETSYN U17 2-[2-(3-AMINO-2-HYDROXY-HEPTANOYLAMINO)-3-HYDROXY-PROPI HETSYN 2 U17 ONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER HETNAM U17 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXYHEPTANOYL]-L-SERYL-L HETNAM 2 U17 -LEUCINATE FORMUL U17 C17 H33 N3 O6 RESIDUE U18 61 CONECT N1 2 C2 C1A CONECT C2 3 N1 CA2 N3 CONECT CA2 4 C2 HA21 HA22 HA23 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 OA4 C4A CONECT OA4 1 C4 CONECT C4A 3 C4 C4B C1A CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 C9 CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 N1 C4A C10 CONECT C11 4 C6 N12 H111 H112 CONECT N12 3 C11 C13 HN2 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 C CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C15 N H191 H192 CONECT C 3 C16 O N CONECT O 1 C CONECT N 3 C19 C CA CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN2 1 N12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HA 1 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE 1 OE2 END HET U18 61 HETNAM U18 (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLI HETNAM 2 U18 N-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID FORMUL U18 C27 H24 N4 O6 RESIDUE U19 26 CONECT F3 1 C7 CONECT C7 4 F3 F1 F2 C3 CONECT F1 1 C7 CONECT F2 1 C7 CONECT C3 3 C7 C6 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT C1 3 C3 C4 N1 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 H5 CONECT N1 2 C1 N2 CONECT N2 2 N1 C8 CONECT C8 3 N2 C10 C9 CONECT C10 3 C8 N5 N6 CONECT N5 3 C10 HN51 HN52 CONECT N6 2 C10 N3 CONECT N3 2 N6 C9 CONECT C9 3 C8 N3 N4 CONECT N4 2 C9 HN42 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN42 1 N4 END HET U19 26 HETNAM U19 5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YL HETNAM 2 U19 AMINE FORMUL U19 C10 H7 F3 N6 RESIDUE U1K 32 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 N16 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 S8 C12 CONECT S8 2 C7 N9 CONECT N9 2 S8 C10 CONECT C10 3 C6 N9 O11 CONECT O11 1 C10 CONECT C12 4 C7 C13 C14 C15 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C12 H151 H152 H153 CONECT N16 4 C4 H161 H162 H163 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H163 1 N16 END HET U1K 32 HETSYN U1K THIO-ATPA HETNAM U1K (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) P HETNAM 2 U1K ROPRIONIC ACID FORMUL U1K C10 H16 N2 O3 S1 RESIDUE U1N 45 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C11 N12 H9 CONECT C11 4 C9 H111 H112 H113 CONECT N12 3 C9 C13 HN12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 F20 C21 CONECT F20 1 C19 CONECT C21 3 C19 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C23 3 C1 N24 O25 CONECT N24 3 C23 H241 H242 CONECT O25 1 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 N24 CONECT H242 1 N24 END HET U1N 45 HETNAM U1N 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]B HETNAM 2 U1N ENZAMIDE FORMUL U1N C19 H21 F1 N2 O2 RESIDUE U20 108 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N2 3 C2 CAP HN2 CONECT C3 4 C4 O3 C2 H3 CONECT CCB 4 CCA HCB1 HCB2 HCB3 CONECT CCA 4 CCB CBZ HCA1 HCA2 CONECT CBZ 4 CCA CBY HBZ1 HBZ2 CONECT CBY 4 CBZ CBX HBY1 HBY2 CONECT CBX 4 CBY CBW HBX1 HBX2 CONECT CBW 4 CBX CBV HBW1 HBW2 CONECT CBV 4 CBW CBU HBV1 HBV2 CONECT CBU 4 CBV CBS HBU1 HBU2 CONECT CBS 4 CBU CBR HBS1 HBS2 CONECT CBR 4 CBS CBL HBR1 HBR2 CONECT CBL 4 CBR CBJ HBL1 HBL2 CONECT CBJ 4 CBL OCC CBI HBJ CONECT OCC 2 CBJ HOCC CONECT CBI 4 CBJ CAM HBI1 HBI2 CONECT CAM 3 CBI OAY O3 CONECT OAY 1 CAM CONECT O3 2 C3 CAM CONECT C2 4 N2 C3 C1 H2 CONECT CAP 3 N2 CAQ OAR CONECT CAQ 4 CAP HAQ1 HAQ2 HAQ3 CONECT OAR 1 CAP CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 PAO CONECT PAO 4 O1 OAT OAS OAN CONECT OAT 2 PAO HOAT CONECT OAS 1 PAO CONECT OAN 2 PAO PAU CONECT PAU 4 OAN OAW OAV O5' CONECT OAW 2 PAU HOAW CONECT OAV 1 PAU CONECT O5' 2 PAU C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' NAX H1' CONECT NAX 3 C1' CBP CBK CONECT CBP 3 NAX CBO HBP CONECT CBO 3 CBP CBN HBO CONECT CBN 3 CBO OBQ NBM CONECT OBQ 1 CBN CONECT NBM 3 CBN CBK HNBM CONECT CBK 3 NAX NBM OBT CONECT OBT 1 CBK CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCB3 1 CCB CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBJ 1 CBJ CONECT HOCC 1 OCC CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT H2 1 C2 CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HOAT 1 OAT CONECT HOAW 1 OAW CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HBP 1 CBP CONECT HBO 1 CBO CONECT HNBM 1 NBM END HET U20 108 HETSYN U20 (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3 HETSYN 2 U20 S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3, HETSYN 3 U20 4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosph HETSYN 4 U20 oryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxym HETSYN 5 U20 ethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecan HETSYN 6 U20 oate HETNAM U20 uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-N-ace HETNAM 2 U20 tyl-D-glucosamine FORMUL U20 C31 H53 N3 O19 P2 RESIDUE U21 96 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N2 3 C2 CAP HN2 CONECT C3 4 C4 O3 C2 H3 CONECT CBX 4 CBW HBX1 HBX2 HBX3 CONECT CBW 4 CBX CBV HBW1 HBW2 CONECT CBV 4 CBW CBU HBV1 HBV2 CONECT CBU 4 CBV CBS HBU1 HBU2 CONECT CBS 4 CBU CBR HBS1 HBS2 CONECT CBR 4 CBS CBL HBR1 HBR2 CONECT CBL 4 CBR CBJ HBL1 HBL2 CONECT CBJ 4 CBL OBY CBI HBJ CONECT OBY 2 CBJ HOBY CONECT CBI 4 CBJ CAM HBI1 HBI2 CONECT CAM 3 CBI OAY O3 CONECT OAY 1 CAM CONECT O3 2 C3 CAM CONECT C2 4 N2 C3 C1 H2 CONECT CAP 3 N2 CAQ OAR CONECT CAQ 4 CAP HAQ1 HAQ2 HAQ3 CONECT OAR 1 CAP CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 PAO CONECT PAO 4 O1 OAT OAS OAN CONECT OAT 2 PAO HOAT CONECT OAS 1 PAO CONECT OAN 2 PAO PAU CONECT PAU 4 OAN OAW OAV O5' CONECT OAW 2 PAU HOAW CONECT OAV 1 PAU CONECT O5' 2 PAU C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' NAX H1' CONECT NAX 3 C1' CBP CBK CONECT CBP 3 NAX CBO HBP CONECT CBO 3 CBP CBN HBO CONECT CBN 3 CBO OBQ NBM CONECT OBQ 1 CBN CONECT NBM 3 CBN CBK HNBM CONECT CBK 3 NAX NBM OBT CONECT OBT 1 CBK CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBX3 1 CBX CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBJ 1 CBJ CONECT HOBY 1 OBY CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT H2 1 C2 CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HOAT 1 OAT CONECT HOAW 1 OAW CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HBP 1 CBP CONECT HBO 1 CBO CONECT HNBM 1 NBM END HET U21 96 HETSYN U21 (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3 HETSYN 2 U21 S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3, HETSYN 3 U21 4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosph HETSYN 4 U21 oryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxym HETSYN 5 U21 ethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxydecanoate HETNAM U21 uridine-5'-diphosphate-3-O-(R-3-hydroxydecanoyl)-N-acet HETNAM 2 U21 yl-D-glucosamine FORMUL U21 C27 H45 N3 O19 P2 RESIDUE U25 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET U25 34 HETNAM U25 URIDINE-5'-MONOPHOSPHATE FORMUL U25 C9 H13 N2 O9 P1 RESIDUE U2F 59 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 PB CONECT PB 4 O1 O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HO2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO1 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N1 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT O2' 2 C2' HA CONECT N1 3 C1' C6' C9' CONECT C6' 3 N1 O6' N3 CONECT O6' 1 C6' CONECT N3 3 C6' C7' H3 CONECT C7' 3 N3 O7' C8' CONECT O7' 1 C7' CONECT C8' 3 C7' C9' H8' CONECT C9' 3 N1 C8' H9' CONECT C2 4 C1 F1 C3 H2 CONECT F1 1 C2 CONECT C3 4 C2 O3 C4 HC CONECT O3 2 C3 HD CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HE CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT HA 1 O2' CONECT H3 1 N3 CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H2 1 C2 CONECT HC 1 C3 CONECT HD 1 O3 CONECT H4 1 C4 CONECT HE 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HO1 1 O2A CONECT HO2 1 O2B END HET U2F 59 HETNAM U2F URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE FORMUL U2F C15 H23 F1 N2 O16 P2 RESIDUE U2G 64 CONECT N1G 3 C2G C6G H1G CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G H2G1 H2G2 CONECT N3G 2 C2G C4G CONECT C4G 3 N3G C5G N9G CONECT C5G 3 C4G C6G N7G CONECT C6G 3 N1G C5G O6G CONECT O6G 1 C6G CONECT N7G 2 C5G C8G CONECT C8G 3 N7G N9G H8G CONECT N9G 3 C4G C8G C1B CONECT C1B 4 N9G C2B O4B H1G' CONECT C2B 4 C1B O2B C3B H2G' CONECT O2B 2 C2B HOG2 CONECT C3B 4 C2B O3B C4B H3G' CONECT O3B 2 C3B HOG3 CONECT C4B 4 C3B O4B C5B H4G' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5G1 H5G2 CONECT O5B 2 C5B P CONECT P 4 O5B O1P O2P O2D CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5D 2 C5D HOU5 CONECT C5D 4 O5D C4D H5U1 H5U2 CONECT C4D 4 C5D O4D C3D H4U' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3U' CONECT O3D 2 C3D HOU3 CONECT C2D 4 C3D O2D C1D H2U' CONECT O2D 2 P C2D CONECT C1D 4 O4D C2D N1U H1U' CONECT N1U 3 C1D C2U C6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U H3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT H1G 1 N1G CONECT H2G1 1 N2G CONECT H2G2 1 N2G CONECT H8G 1 C8G CONECT H1G' 1 C1B CONECT H2G' 1 C2B CONECT HOG2 1 O2B CONECT H3G' 1 C3B CONECT HOG3 1 O3B CONECT H4G' 1 C4B CONECT H5G1 1 C5B CONECT H5G2 1 C5B CONECT HOP2 1 O2P CONECT HOU5 1 O5D CONECT H5U1 1 C5D CONECT H5U2 1 C5D CONECT H4U' 1 C4D CONECT H3U' 1 C3D CONECT HOU3 1 O3D CONECT H2U' 1 C2D CONECT H1U' 1 C1D CONECT H3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U END HET U2G 64 HETSYN U2G PHOSPHORIC ACID-2'-[2'-DEOXY-URIDINE]ESTER-5'-GUANOSINE HETSYN 2 U2G ESTER HETNAM U2G URIDYLYL-2'-5'-PHOSPHO-GUANOSINE FORMUL U2G C19 H24 N7 O13 P1 RESIDUE U2L 47 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CA' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O3' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT C7 4 C5 H71 H72 H73 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET U2L 47 HETNAM U2L 5-METHYL-3'-O-METHOXYETHYL URIDINE-5'-MONOPHOSPHATE FORMUL U2L C13 H21 N2 O10 P1 RESIDUE U2N 35 CONECT OP3 2 P HO3P CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' H2'1 H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO3P 1 OP3 CONECT HO2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H2'1 1 N2' CONECT H2'' 1 N2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET U2N 35 HETNAM U2N 2'-AMINO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL U2N C9 H14 N3 O8 P1 RESIDUE U2P 34 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' P CONECT P 4 O2' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H2' 1 C2' CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H3' 1 C3' CONECT H1 1 O3' END HET U2P 34 HETSYN U2P URIDINE-2'-PHOSPHATE; 2'-URIDINEMONOPHOSPHATE HETNAM U2P PHOSPHORIC ACID MONO-[2-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIM HETNAM 2 U2P IDIN-1-YL)-4-HYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3 HETNAM 3 U2P -YL] ESTER FORMUL U2P C9 H13 N2 O9 P1 RESIDUE U31 45 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' CC HB'1 HB'2 CONECT CC 4 CB' ND' HCC1 HCC2 CONECT ND' 3 CC HD'1 HD'2 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HD'1 1 ND' CONECT HD'2 1 ND' END HET U31 45 HETNAM U31 2'-O-3-AMINOPROPYL 2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL U31 C12 H20 N3 O9 P1 RESIDUE U32 34 CONECT O1 1 S16 CONECT O2 1 S16 CONECT C2 3 C3 N9 H2 CONECT C3 3 C2 C4 S7 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT C6 4 C4 H6C1 H6C2 H6C3 CONECT S7 2 C3 C8 CONECT C8 3 S7 N9 N90 CONECT N9 2 C2 C8 CONECT N11 3 S16 H111 H112 CONECT C13 3 C14 C19 H13 CONECT C14 3 C13 C16 S16 CONECT N90 3 C8 C18 H90 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 N90 C17 C19 CONECT C19 3 C13 C18 H19 CONECT S16 4 O1 O2 N11 C14 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H13 1 C13 CONECT H90 1 N90 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 END HET U32 34 HETSYN U32 PNU-230032 HETNAM U32 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMI HETNAM 2 U32 DE FORMUL U32 C12 H15 N3 O2 S2 RESIDUE U33 28 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HA CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT BR 1 C5 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HA 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET U33 28 HETNAM U33 5-BROMO-2'-DEOXY URIDINE FORMUL U33 C9 H11 Br1 N2 O5 RESIDUE U34 37 CONECT OXT 2 C HXT CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P C CONECT O1P 1 P CONECT O2P 2 P H2P CONECT C5' 4 C4' C H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C 4 OXT P C5' H CONECT C6 3 N1 C5 H6 CONECT HXT 1 OXT CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H 1 C CONECT H6 1 C6 END HET U34 37 HETNAM U34 URIDINE 5'-MONOMETHYLPHOSPHATE FORMUL U34 C10 H15 N2 O9 P1 RESIDUE U36 44 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT OC' 2 CB' CD' CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET U36 44 HETNAM U36 2'-O-METHYOXYETHYL-URIDINE-5'-MONOPHOSPHATE FORMUL U36 C12 H19 N2 O10 P1 RESIDUE U37 34 CONECT O3P 1 P CONECT P 4 O3P S O1P O5' CONECT S 2 P HS CONECT O1P 2 P H1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HS 1 S CONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET U37 34 HETNAM U37 URIDINE 5'-MONOTHIOPHOSPHATE FORMUL U37 C9 H13 N2 O8 P1 S1 RESIDUE U3H 45 CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 4 N1 O2 N3 H2' CONECT O2 2 C2 HO5 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2'' CONECT O2' 2 C2' HA CONECT C3' 4 C2' C4' H3' H3'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO4 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO1 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO3 CONECT O3G 2 PG HO2 CONECT H6 1 C6 CONECT H2' 1 C2 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2'' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO1 1 O2B CONECT HO2 1 O3G CONECT HO3 1 O2G CONECT HO4 1 O2A CONECT HO5 1 O2 END HET U3H 45 HETNAM U3H 3'-DEOXY-URIDINE 5'-TRIPHOSPHATE FORMUL U3H C9 H17 N2 O14 P3 RESIDUE U3P 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT P 4 O1P O2P O3P O3' CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HOP1 1 O1P CONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET U3P 34 HETNAM U3P 3'-URIDINEMONOPHOSPHATE FORMUL U3P C9 H13 N2 O9 P1 RESIDUE U49 54 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 N5 C6 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 H41 CONECT N5 3 C2 C10 C11 CONECT C6 3 C2 C12 H61 CONECT C7 3 C3 C13 H71 CONECT C8 3 C3 C12 H81 CONECT C9 3 C4 C13 O14 CONECT C10 4 N5 C15 H101 H102 CONECT C11 3 N5 C17 O39 CONECT C12 3 C6 C8 H121 CONECT C13 3 C7 C9 H131 CONECT O14 2 C9 C18 CONECT C15 4 C10 C17 H151 H152 CONECT C17 4 C11 C15 N54 H171 CONECT C18 3 O14 C20 C21 CONECT C20 3 C18 C23 C24 CONECT C21 3 C18 C25 H211 CONECT C22 4 C26 N54 H221 H222 CONECT C23 3 C20 C27 H231 CONECT C24 2 C20 N28 CONECT C25 3 C21 C27 C29 CONECT C26 3 C22 N30 C31 CONECT C27 3 C23 C25 H271 CONECT N28 1 C24 CONECT C29 4 C25 N30 H291 H292 CONECT N30 3 C26 C29 C32 CONECT C31 3 C26 N33 H311 CONECT C32 3 N30 N33 H321 CONECT N33 2 C31 C32 CONECT O39 1 C11 CONECT N54 3 C17 C22 H541 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H541 1 N54 END HET U49 54 HETSYN U49 COMPOUND 49 HETNAM U49 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12, HETNAM 2 U49 14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9, HETNAM 3 U49 12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE FORMUL U49 C26 H21 N5 O2 RESIDUE U51 56 CONECT OAW 2 CAV HAW CONECT CAV 3 OAW OAX CAR CONECT OAX 1 CAV CONECT CAR 4 CAV CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAO HAP1 HAP2 CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAN 3 CAO CAF HAN CONECT CAF 3 CAN CAD HAF CONECT CAD 4 CAF CAC CAE HAD CONECT CAC 4 CAD CAB NAT HAC CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT NAT 2 CAC NAS CONECT NAS 2 NAT CAA CONECT CAA 4 CAB NAS CAE HAA CONECT CAE 4 CAD CAA CAG HAE CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAU HAM1 HAM2 CONECT CAU 4 CAM HAU1 HAU2 HAU3 CONECT HAW 1 OAW CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN 1 CAN CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAA 1 CAA CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU END HET U51 56 HETSYN U51 9,11-AZOPROSTA-5Z,13E-DIEN-1-OIC ACID HETNAM U51 (6E)-7-{6-[(1E)-OCT-1-ENYL]-2,3-DIAZABICYCLO[2.2.1]HEPT HETNAM 2 U51 -2-EN-5-YL}HEPT-6-ENOIC ACID FORMUL U51 C20 H32 N2 O2 RESIDUE U55 29 CONECT N17 3 C11 H171 H172 CONECT C11 3 N17 N12 C16 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 H131 CONECT N14 2 C13 C15 CONECT C16 3 C11 C15 H161 CONECT C15 3 N14 C16 N18 CONECT N18 3 C15 C01 H181 CONECT C01 3 N18 C06 C02 CONECT C06 3 C01 C05 H061 CONECT C05 3 C06 C04 H051 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 H031 CONECT C04 3 C05 C03 S07 CONECT S07 4 C04 O08 O09 N10 CONECT O08 1 S07 CONECT O09 1 S07 CONECT N10 3 S07 H101 H102 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H181 1 N18 CONECT H061 1 C06 CONECT H051 1 C05 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H101 1 N10 CONECT H102 1 N10 END HET U55 29 HETNAM U55 4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE FORMUL U55 C10 H11 N5 O2 S1 RESIDUE U5P 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET U5P 34 HETNAM U5P URIDINE-5'-MONOPHOSPHATE FORMUL U5P C9 H13 N2 O9 P1 RESIDUE U66 61 CONECT C 3 C1 C2 C3 CONECT C1 3 C N C4 CONECT C2 3 C C5 C6 CONECT C3 3 C C7 H31 CONECT N 3 C1 C8 C9 CONECT C4 3 C1 C10 H41 CONECT C5 3 C2 C11 H51 CONECT C6 3 C2 C10 H61 CONECT C7 3 C3 C11 O CONECT C8 3 N C12 O13 CONECT C9 4 N C14 H91 H92 CONECT C10 3 C4 C6 H101 CONECT C11 3 C5 C7 H111 CONECT O 2 C7 C15 CONECT C12 4 C8 C14 N16 H121 CONECT O13 1 C8 CONECT C14 4 C9 C12 H141 H142 CONECT C15 4 O C17 C18 H151 CONECT N16 3 C12 C19 H161 CONECT C17 4 C15 C20 C21 H117 CONECT C18 4 C15 C22 H181 H182 CONECT C19 4 N16 C23 H191 H192 CONECT C20 4 C17 C24 H201 H202 CONECT C21 2 C17 N25 CONECT C22 3 C18 C24 C26 CONECT C23 4 C19 C27 H231 H232 CONECT C24 3 C20 C22 H241 CONECT N25 1 C21 CONECT C26 4 C22 N28 H261 H262 CONECT C27 3 C23 N28 C29 CONECT N28 3 C26 C27 C30 CONECT C29 3 C27 NZ H291 CONECT C30 3 N28 NZ H301 CONECT NZ 2 C29 C30 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 N16 CONECT H117 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H301 1 C30 END HET U66 61 HETSYN U66 COMPOUND 66 HETNAM U66 (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO HETNAM 2 U66 -12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,1 HETNAM 3 U66 3]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE FORMUL U66 C27 H27 N5 O2 RESIDUE U73 33 CONECT O11 1 C10 CONECT C10 3 O11 N9 C12 CONECT N9 2 C10 C3 CONECT C3 3 N9 N4 S2 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 C1 H5 CONECT S2 2 C3 C1 CONECT C1 3 C5 S2 C6 CONECT C6 4 C1 C8 C7 H6 CONECT C8 4 C6 H8C1 H8C2 H8C3 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT C12 4 C10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H18 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 END HET U73 33 HETNAM U73 N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE FORMUL U73 C13 H15 N3 O1 S1 RESIDUE U89 86 CONECT N 3 CA C28 HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HOE CONECT OE2 1 CD CONECT C 3 CA OT1 OT2 CONECT OT1 2 C HOT CONECT OT2 1 C CONECT C1 4 C2 OP4 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 S H71 H72 CONECT S 2 C7 C8 CONECT C8 4 S C9 H81 H82 CONECT C9 3 C8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C9 C11 C22 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 O15 N16 CONECT O15 1 C15 CONECT N16 3 C15 C17 HN6 CONECT C17 3 N16 N18 N19 CONECT N18 3 C17 HN81 HN82 CONECT N19 2 C17 C20 CONECT C20 3 C14 N19 N21 CONECT N21 3 C20 HN11 HN12 CONECT C22 3 N10 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 N C25 O28 CONECT O28 1 C28 CONECT OP4 2 C1 P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE 1 OE1 CONECT HOT 1 OT1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN6 1 N16 CONECT HN81 1 N18 CONECT HN82 1 N18 CONECT HN11 1 N21 CONECT HN12 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET U89 86 HETNAM U89 N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)- HETNAM 2 U89 PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-E HETNAM 3 U89 THYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID FORMUL U89 C27 H38 N7 O12 P1 S1 RESIDUE U8U 42 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C CONECT C6 3 N1 C5 H6 CONECT C 4 C5 N HC1 HC2 CONECT N 3 C CA HN1 CONECT CA 4 N HA1 HA2 HA3 CONECT C1' 4 N1 C2' O4' H1' CONECT O2' 2 C2' HO2' CONECT C2' 4 C1' O2' C3' H2' CONECT O3' 2 C3' HO3' CONECT C3' 4 C2' O3' C4' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HC1 1 C CONECT HC2 1 C CONECT HN1 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT H1' 1 C1' CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT HO3' 1 O3' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET U8U 42 HETNAM U8U 5-METHYLAMINOMETHYL-2-THIOURIDINE-5'-MONOPHOSPHATE FORMUL U8U C11 H18 N3 O8 P1 S1 RESIDUE UA1 69 CONECT O50 1 C49 CONECT C49 3 O50 O51 N32 CONECT O51 2 C49 C52 CONECT C52 4 O51 C55 C54 C53 CONECT C55 4 C52 H551 H552 H553 CONECT C54 4 C52 H541 H542 H543 CONECT C53 4 C52 H531 H532 H533 CONECT N32 3 C49 C31 HN32 CONECT C31 4 N32 C34 C28 H31 CONECT C34 4 C31 C37 H341 H342 CONECT C37 3 C34 C39 C40 CONECT C39 3 C37 C42 H39 CONECT C42 3 C39 C38 H42 CONECT C38 3 C42 O47 C41 CONECT O47 2 C38 HO47 CONECT C41 3 C38 C40 H41 CONECT C40 3 C37 C41 H40 CONECT C28 3 C31 O30 N19 CONECT O30 1 C28 CONECT N19 3 C28 C11 HN19 CONECT C11 4 N19 C20 C66 H11 CONECT C20 3 C11 N22 O21 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 H231 H232 H233 CONECT O21 1 C20 CONECT C66 4 C11 C7 H661 H662 CONECT C7 3 C66 C4 C3 CONECT C4 3 C7 C2 H4 CONECT C2 3 C4 C5 H2 CONECT C3 3 C7 C6 H3 CONECT C6 3 C3 C5 H6 CONECT C5 3 C2 C6 N9 CONECT N9 3 C5 S14 HN9 CONECT S14 4 N9 O15 O16 O17 CONECT O15 2 S14 HO15 CONECT O16 1 S14 CONECT O17 1 S14 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT HN32 1 N32 CONECT H31 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H39 1 C39 CONECT H42 1 C42 CONECT HO47 1 O47 CONECT H41 1 C41 CONECT H40 1 C40 CONECT HN19 1 N19 CONECT H11 1 C11 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HO15 1 O15 END HET UA1 69 HETNAM UA1 N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMIN HETNAM 2 UA1 O)-L-PHENYLALANINAMIDE FORMUL UA1 C24 H32 N4 O8 S1 RESIDUE UA2 34 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 C9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C4 C1' C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C8 3 C9 N7 H8 CONECT N7 3 C5 C8 HN7 CONECT N6 3 C6 HN61 HN62 CONECT H2 1 C2 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN4' 1 N4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET UA2 34 HETNAM UA2 3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMID HETNAM 2 UA2 IN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R FORMUL UA2 C11 H15 N5 O3 RESIDUE UA3 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H51 H52 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 N1 O4' C2' H1' CONECT O3P 2 P H3P CONECT P 4 O3' O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H5' 1 O5' CONECT H51 1 C5' CONECT H52 1 C5' CONECT H4 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H3P 1 O3P CONECT H2P 1 O2P END HET UA3 34 HETSYN UA3 1-(3-O-PHOSPHONO-BETA-L-ARABINOFURANOSYL)PYRIMIDINE-2,4 HETSYN 2 UA3 (1H,3H)-DIONE HETNAM UA3 URACIL ARABINOSE-3'-PHOSPHATE FORMUL UA3 C9 H13 N2 O9 P1 RESIDUE UA4 62 CONECT C5 3 N4 N6 N8 CONECT C10 4 C9 H101 H102 H103 CONECT C13 3 C14 C12 H13 CONECT C15 3 N20 C16 C14 CONECT C22 4 N20 C23 H221 H222 CONECT C24 4 C23 O25 H241 H242 CONECT C26 4 O25 H261 H262 H263 CONECT C28 3 C29 C27 H28 CONECT F34 1 C31 CONECT C31 3 F34 C32 C30 CONECT C32 3 C31 C27 H32 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 F33 CONECT F33 1 C29 CONECT C27 3 C28 C32 C18 CONECT C18 4 C27 C35 C19 O17 CONECT C35 4 C18 H351 H352 H353 CONECT C19 3 C18 O21 N20 CONECT O21 1 C19 CONECT N20 3 C15 C22 C19 CONECT C23 4 C22 C24 H231 H232 CONECT O25 2 C24 C26 CONECT C16 3 C15 C11 H16 CONECT C14 3 C13 C15 O17 CONECT O17 2 C18 C14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C2 CONECT C2 3 C11 C1 C3 CONECT C1 3 C2 C9 N6 CONECT C9 4 C10 C1 H91 H92 CONECT C3 3 C2 N7 N4 CONECT N7 3 C3 HN71 HN72 CONECT N4 2 C5 C3 CONECT N6 2 C5 C1 CONECT N8 3 C5 HN81 HN82 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H13 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H30 1 C30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET UA4 62 HETNAM UA4 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLU HETNAM 2 UA4 OROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZ HETNAM 3 UA4 IN-3(4H)-ONE FORMUL UA4 C25 H27 F2 N5 O3 RESIDUE UA5 24 CONECT O3 1 S1 CONECT S1 4 O3 O1 O2 N1 CONECT O1 1 S1 CONECT O2 2 S1 HO2 CONECT N1 3 S1 C3 HN1 CONECT C3 3 N1 C6 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 C7 C4 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT C4 3 C5 C1 H4 CONECT C1 3 C3 C4 H1 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H4 1 C4 CONECT H1 1 C1 END HET UA5 24 HETNAM UA5 (4-ETHYLPHENYL)SULFAMIC ACID FORMUL UA5 C8 H11 N1 O3 S1 RESIDUE UAA 18 CONECT O2 1 C2 CONECT N3 3 C4 C2 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 3 C7 O8A O8B CONECT O8A 1 C8 CONECT O8B 2 C8 HO1 CONECT O4 1 C4 CONECT C2 3 O2 N3 N1 CONECT N1 3 C6 C2 H1 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H1 1 N1 CONECT HO1 1 O8B END HET UAA 18 HETSYN UAA 6-CARBOXYMETHYLURACIL HETNAM UAA URACIL-6-ACETIC ACID FORMUL UAA C6 H6 N2 O4 RESIDUE UAG 101 CONECT C6 3 C5 N1 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1B CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO'2 CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO'3 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 PB C1' CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' C18 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT C18 4 O3' C20 C19 H18 CONECT C20 4 C18 H201 H202 H203 CONECT C19 3 C18 O18 N4 CONECT O18 1 C19 CONECT N4 3 C19 C21 HN4 CONECT C21 4 N4 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 3 C21 O19 N5 CONECT O19 1 C22 CONECT N5 3 C22 C24 HN5 CONECT C24 4 N5 C25 C28 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 O20 O21 CONECT O20 1 C27 CONECT O21 2 C27 HO1 CONECT C28 3 C24 O22 O23 CONECT O22 1 C28 CONECT O23 2 C28 HO3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO'2 1 O2' CONECT H3B 1 C3B CONECT HO'3 1 O3B CONECT H4B 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN4 1 N4 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN5 1 N5 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO1 1 O21 CONECT HO3 1 O23 END HET UAG 101 HETNAM UAG URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLU HETNAM 2 UAG TAMATE FORMUL UAG C28 H43 N5 O23 P2 RESIDUE UAP 23 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O61 O62 CONECT O2 2 C2 S CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O61 1 C6 CONECT O62 2 C6 HO6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT HO6 1 O62 CONECT HOS3 1 O3S END HET UAP 23 HETNAM UAP 1,4-DIDEOXY-5-DEHYDRO-O2-SULFO-GLUCURONIC ACID FORMUL UAP C6 H8 O8 S1 RESIDUE UAR 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET UAR 34 HETNAM UAR URACIL ARABINOSE-5'-PHOSPHATE FORMUL UAR C9 H13 N2 O9 P1 RESIDUE UBA 39 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA N4 HB1 HB2 CONECT N4 3 CB C5 C3 CONECT C5 3 N4 O8 N6 CONECT O8 1 C5 CONECT N6 3 C5 C1 C17 CONECT C1 3 N6 O7 C2 CONECT O7 1 C1 CONECT C2 3 C1 C6 C3 CONECT C6 4 C2 H61 H62 H63 CONECT C3 3 N4 C2 H3 CONECT C17 4 N6 C18 H171 H172 CONECT C18 3 C17 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 S20 H22 CONECT S20 2 C22 C19 CONECT C19 3 C18 S20 C10 CONECT C10 3 C19 O2 O1 CONECT O2 2 C10 HO2 CONECT O1 1 C10 CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H22 1 C22 CONECT HO2 1 O2 END HET UBA 39 HETNAM UBA (S)-1-(2-AMINO-2-CARBOXYETHYL)-3(2-CARBOXYTHIOPHENE-3-Y HETNAM 2 UBA L-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE FORMUL UBA C14 H15 N3 O6 S1 RESIDUE UBB 32 CONECT O1P 2 P H1P CONECT P 4 O1P O2P O3P O5' CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET UBB 32 HETNAM UBB 2',3'-DIDEOXY-URIDINE-5'-MONOPHOSPHATE FORMUL UBB C9 H13 N2 O7 P1 RESIDUE UBC 39 CONECT O1 2 C10 HO1 CONECT C10 3 O1 O2 C22 CONECT O2 1 C10 CONECT C22 3 C10 C23 C21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 C22 C26 C17 CONECT C17 4 C21 N6 H171 H172 CONECT N6 3 C17 C5 C1 CONECT C5 3 N6 O8 N4 CONECT O8 1 C5 CONECT C1 3 N6 O7 C2 CONECT O7 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 3 C5 C3 CB CONECT CB 4 N4 CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HO1 1 O1 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O END HET UBC 39 HETNAM UBC (S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIM HETNAM 2 UBC IDINE-2,4-DIONE FORMUL UBC C15 H15 N3 O6 RESIDUE UC1 40 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 CL CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O7 2 C8 C11 CONECT C8 3 O7 C9 CA CONECT C9 3 C8 C10 C CONECT C10 3 C9 C11 H10 CONECT C11 3 O7 C10 H11 CONECT CA 4 C8 HA1 HA2 HA3 CONECT C 3 C9 S N CONECT S 1 C CONECT N 3 C C1 HN CONECT C1 3 C2 C6 N CONECT C3 3 C2 C4 OB CONECT CL 1 C4 CONECT OB 2 C3 CC CONECT CC 4 OB CD HC1 HC2 CONECT CD 3 CC CE HD CONECT CE 3 CD CF CG CONECT CF 4 CE HF1 HF2 HF3 CONECT CG 4 CE HG1 HG2 HG3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HN 1 N CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD 1 CD CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET UC1 40 HETSYN UC1 UC781 HETNAM UC1 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL HETNAM 2 UC1 -BUT-2-ENYLOXY)-PHENYL]-AMIDE FORMUL UC1 C17 H18 Cl1 N1 O2 S1 RESIDUE UC2 42 CONECT O7 2 C8 C11 CONECT C8 3 O7 C9 CA CONECT C9 3 C8 C10 C CONECT C10 3 C9 C11 H10 CONECT C11 3 O7 C10 H11 CONECT CA 4 C8 HA1 HA2 HA3 CONECT C 3 C9 S N CONECT S 1 C CONECT N 3 C C1 HN CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CB CONECT C4 3 C3 C5 CL CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL 1 C4 CONECT CB 3 C3 NC HB CONECT NC 2 CB OD CONECT OD 2 NC CE CONECT CE 4 OD CF CG CH CONECT CF 4 CE HF1 HF2 HF3 CONECT CG 4 CE HG1 HG2 HG3 CONECT CH 4 CE HH1 HH2 HH3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HN 1 N CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET UC2 42 HETSYN UC2 UC10 HETNAM UC2 N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARB HETNAM 2 UC2 OTHIAMIDE FORMUL UC2 C17 H19 Cl1 N2 O2 S1 RESIDUE UC3 38 CONECT C 3 S N OF CONECT S 1 C CONECT N 3 C C1 HN CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CA CONECT C4 3 C3 CL4 C5 CONECT CL4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C3 OB OA CONECT OB 2 CA CC CONECT OA 1 CA CONECT CC 4 OB CD CE HC CONECT CD 4 CC HD1 HD2 HD3 CONECT CE 4 CC HE1 HE2 HE3 CONECT OF 2 C CG CONECT CG 4 OF CH CI HG CONECT CH 4 CG HH1 HH2 HH3 CONECT CI 4 CG HI1 HI2 HI3 CONECT HN 1 N CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HC 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HG 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HI3 1 CI END HET UC3 38 HETSYN UC3 UC38 HETNAM UC3 1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]ME HETNAM 2 UC3 THYL]AMINO]-BENZOATE FORMUL UC3 C14 H18 Cl1 N1 O3 S1 RESIDUE UC4 41 CONECT CL 1 C2 CONECT C1 3 C2 C6 C7 CONECT C2 3 CL C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N CONECT C6 3 C1 C5 H6 CONECT O7 1 C7 CONECT C7 3 C1 O7 O8 CONECT O8 2 C7 C8 CONECT C8 4 O8 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT OA 2 CB CE CONECT CB 3 OA CC CF CONECT CC 3 CB S CG CONECT S 2 CC CD CONECT CD 4 S CE HD1 HD2 CONECT CE 4 OA CD HE1 HE2 CONECT CF 4 CB HF1 HF2 HF3 CONECT OG 1 CG CONECT CG 3 CC OG N CONECT N 3 C5 CG HN CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HN 1 N END HET UC4 41 HETSYN UC4 UC84 HETNAM UC4 1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OX HETNAM 2 UC4 ATHIIN-3-YL)CARBONYL]AMINO]BENZOATE FORMUL UC4 C16 H18 Cl1 N1 O4 S1 RESIDUE UC5 40 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A C3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT C3A 4 PA PB H3A1 H3A2 CONECT PB 4 C3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT HO1B 1 O1B CONECT HO2B 1 O2B END HET UC5 40 HETNAM UC5 2'-DEOXY-5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]U HETNAM 2 UC5 RIDINE FORMUL UC5 C10 H16 N2 O10 P2 RESIDUE UCB 72 CONECT N1 4 C4 C5 C17 C27 CONECT N2 3 C2 C3 H25 CONECT C1 3 C12 C20 C22 CONECT C2 3 N2 C12 O1 CONECT C3 4 N2 C10 C16 H32 CONECT C4 4 N1 C21 H2 H12 CONECT C5 4 N1 C10 H7 H16 CONECT C6 4 C14 C23 H3 H21 CONECT C7 3 C9 C13 H5 CONECT C8 4 C18 C21 H9 H27 CONECT C9 3 C7 C15 CL1 CONECT C10 4 C3 C5 H6 H20 CONECT C11 3 C25 C28 H30 CONECT C12 4 C1 C2 C26 H17 CONECT C13 3 C7 C24 H29 CONECT C14 4 C6 C19 H1 H28 CONECT C15 3 C9 C26 H18 CONECT C16 4 C3 C17 H11 H14 CONECT C17 4 N1 C16 H8 H23 CONECT C18 4 C8 C19 H19 H24 CONECT C19 4 C14 C18 H15 H34 CONECT C20 3 C1 C28 O2 CONECT C21 4 C4 C8 C23 H33 CONECT C22 3 C1 C25 H13 CONECT C23 4 C6 C21 H10 H31 CONECT C24 3 C13 C26 O2 CONECT C25 3 C11 C22 CL2 CONECT C26 3 C12 C15 C24 CONECT C27 4 N1 C29 H22 H26 CONECT C28 3 C11 C20 H4 CONECT O1 1 C2 CONECT O2 2 C20 C24 CONECT CL1 1 C9 CONECT CL2 1 C25 CONECT C29 4 C27 H291 H292 H293 CONECT H25 1 N2 CONECT H32 1 C3 CONECT H2 1 C4 CONECT H12 1 C4 CONECT H7 1 C5 CONECT H16 1 C5 CONECT H3 1 C6 CONECT H21 1 C6 CONECT H5 1 C7 CONECT H9 1 C8 CONECT H27 1 C8 CONECT H6 1 C10 CONECT H20 1 C10 CONECT H30 1 C11 CONECT H17 1 C12 CONECT H29 1 C13 CONECT H1 1 C14 CONECT H28 1 C14 CONECT H18 1 C15 CONECT H11 1 C16 CONECT H14 1 C16 CONECT H8 1 C17 CONECT H23 1 C17 CONECT H19 1 C18 CONECT H24 1 C18 CONECT H15 1 C19 CONECT H34 1 C19 CONECT H33 1 C21 CONECT H13 1 C22 CONECT H10 1 C23 CONECT H31 1 C23 CONECT H22 1 C27 CONECT H26 1 C27 CONECT H4 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET UCB 72 HETSYN UCB UCB35625 HETNAM UCB 1-(CYCLOHEPTYLMETHYL)-4-{[(2,7-DICHLORO-9H-XANTHEN-9-YL HETNAM 2 UCB )CARBONYL]AMINO}-1-ETHYLPIPERIDINIUM FORMUL UCB C29 H37 Cl2 N2 O2 1+ RESIDUE UCD 47 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAP 3 CAA OAB N2 CONECT OAB 1 CAP CONECT N2 3 CAP C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 CAX CONECT CAX 4 O3 OAM CAU HAX CONECT OAM 2 CAX CAR CONECT CAR 3 OAM CAQ CAJ CONECT CAQ 3 CAR OAE OAC CONECT OAE 2 CAQ HAE CONECT OAC 1 CAQ CONECT CAJ 3 CAR CAS HAJ CONECT CAS 4 CAJ OAF CAU HAS CONECT OAF 2 CAS HAF CONECT CAU 4 CAX CAS OAH HAU CONECT OAH 2 CAU HAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HAX 1 CAX CONECT HAE 1 OAE CONECT HAJ 1 CAJ CONECT HAS 1 CAS CONECT HAF 1 OAF CONECT HAU 1 CAU CONECT HAH 1 OAH END HET UCD 47 HETSYN UCD 4-DEOXY-L-THREO-HEX-4-ENOPYRANOSYLURONIC ACID-(1,3)-N-A HETSYN 2 UCD CETYL-D-GALACTOSAMINE; UNSATURATED CHONDROITIN DISACCHA HETSYN 3 UCD RIDE HETNAM UCD (4S,5R,6R)-6-((2R,3R,4R,5R,6R)-3-ACETAMIDO-2,5-DIHYDROX HETNAM 2 UCD Y-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-4-YLOXY)-4,5-DI HETNAM 3 UCD HYDROXY-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID FORMUL UCD C14 H21 N1 O11 RESIDUE UCL 33 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 CL CONECT C6 3 N1 C5 H6 CONECT CL 1 C5 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 END HET UCL 33 HETNAM UCL 5-CHLORO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL UCL C9 H12 Cl1 N2 O8 P1 RESIDUE UCM 45 CONECT N18 3 C29 C27 H18 CONECT C29 3 N18 O30 C10 CONECT O30 1 C29 CONECT C10 3 C29 C09 C11 CONECT C09 3 C10 C15 C08 CONECT C15 3 C09 C16 C31 CONECT C16 3 C15 C34 N17 CONECT C34 3 C16 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C15 C32 H31 CONECT N17 3 C16 C08 C02 CONECT C08 3 C09 N17 C07 CONECT C07 3 C08 N06 C12 CONECT N06 3 C07 C14 C05 CONECT C14 3 N06 C13 C19 CONECT C13 3 C14 C22 C12 CONECT C22 3 C13 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C14 C20 H19 CONECT C12 3 C07 C13 C11 CONECT C11 3 C10 C12 C27 CONECT C27 3 N18 C11 O28 CONECT O28 1 C27 CONECT C05 4 N06 O01 C04 H05 CONECT O01 2 C05 C02 CONECT C02 4 N17 O01 C03 H02 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C05 C03 H041 H042 CONECT H18 1 N18 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H05 1 C05 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 END HET UCM 45 HETSYN UCM SB218078 HETNAM UCM REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDO HETNAM 2 UCM LO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCI HETNAM 3 UCM NE-1,3(2H)-DIONE FORMUL UCM C24 H15 N3 O3 RESIDUE UCN 62 CONECT O37 2 C9 H37 CONECT C9 4 O37 N1 C10 H9 CONECT N1 3 C9 C8 HN1 CONECT C8 3 N1 O5 C7 CONECT O5 1 C8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 C19 CONECT C5 3 C6 C20 C4 CONECT C20 3 C5 C1 N3 CONECT C1 3 C20 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT N3 3 C20 C19 C25 CONECT C19 3 C6 N3 C18 CONECT C18 3 C19 N2 C11 CONECT N2 3 C18 C17 C21 CONECT C17 3 N2 C12 C16 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT C11 3 C18 C12 C10 CONECT C10 3 C9 C7 C11 CONECT C21 4 N2 O4 C22 C26 CONECT O4 2 C21 C25 CONECT C25 4 N3 O4 C24 H25 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 N4 C22 H23 CONECT N4 3 C23 C28 HN4 CONECT C28 4 N4 H281 H282 H283 CONECT C22 4 C21 C23 O6 H22 CONECT O6 2 C22 C27 CONECT C27 4 O6 H271 H272 H273 CONECT C26 4 C21 H261 H262 H263 CONECT H37 1 O37 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H25 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT HN4 1 N4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET UCN 62 HETNAM UCN 7-HYDROXYSTAUROSPORINE FORMUL UCN C28 H26 N4 O4 RESIDUE UCP 45 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B CC CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT CC 4 PB PG HCC1 HCC2 CONECT PG 4 CC O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET UCP 45 HETNAM UCP PHOSPHOMETHYL PHOSPHONIC ACID DEOXYURIDYLATE ESTER FORMUL UCP C10 H17 N2 O13 P3 RESIDUE UD1 66 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 3 C8' N2' O7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT N2' 3 C2' C7' HN2' CONECT O1' 2 C1' PB CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT O7' 1 C7' CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT O3B 2 C3B HO3A CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O1' O3A O1B O2B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HN2' 1 N2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2' 1 O2' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO3A 1 O3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOA2 1 O2A CONECT HOB2 1 O2B END HET UD1 66 HETNAM UD1 URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE FORMUL UD1 C17 H27 N3 O17 P2 RESIDUE UD2 66 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 3 C8' N2' O7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT N2' 3 C2' C7' HN2' CONECT O1' 2 C1' PB CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT O7' 1 C7' CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT O3B 2 C3B HO3A CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 2 PA HOA2 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O1' O3A O1B O2B CONECT O1B 2 PB HOB2 CONECT O2B 1 PB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HN2' 1 N2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2' 1 O2' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO3A 1 O3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOA2 1 O1A CONECT HOB2 1 O1B END HET UD2 66 HETSYN UD2 (2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydro HETSYN 2 UD2 xymethyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4 HETSYN 3 UD2 -dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetr HETSYN 4 UD2 ahydrofuran-2-yl]methyl dihydrogen diphosphate HETNAM UD2 URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE FORMUL UD2 C17 H27 N3 O17 P2 RESIDUE UD5 33 CONECT P 3 OP1 OP2 O5' CONECT OP1 2 P H1P CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 F CONECT C6 3 N1 C5 H6 CONECT F 1 C5 CONECT H1P 1 OP1 CONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 END HET UD5 33 HETNAM UD5 5-FLUOROURIDINE FORMUL UD5 C9 H12 F1 N2 O8 P1 RESIDUE UDA 81 CONECT C1 3 N1 C6 O1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 N2 O2 CONECT N2 3 C3 C5 C2 CONECT C5 3 N2 C6 H6 CONECT C6 3 C1 C5 H7 CONECT O1 1 C1 CONECT O2 1 C3 CONECT C9 4 C2 C15 O11 H9 CONECT C2 4 N2 C9 O3 H3 CONECT O3 2 C2 C4 CONECT C4 4 O3 C15 C12 H4 CONECT C15 4 C9 C4 O14 H5 CONECT C12 4 C4 O4 H121 H122 CONECT O14 2 C15 H14 CONECT O11 2 C9 H11 CONECT O4 2 C12 P1 CONECT P1 4 O4 O5 O6 O7 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT O7 2 P1 P2 CONECT P2 4 O7 O8 O9 O10 CONECT O8 2 P2 C10 CONECT O9 1 P2 CONECT O10 2 P2 H2 CONECT C10 4 O8 C18 O23 H10 CONECT C18 4 C10 C13 N3 H18 CONECT C13 4 C18 C20 O21 H13 CONECT C20 4 C13 C16 O22 H20 CONECT C16 4 C20 C17 O23 H16 CONECT C17 4 C16 O24 H171 H172 CONECT C7 3 N3 O12 C8 CONECT N3 3 C18 C7 HN3 CONECT O21 2 C13 C11 CONECT O22 2 C20 H22 CONECT O23 2 C10 C16 CONECT O24 2 C17 H24 CONECT O12 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C11 4 O21 C19 O13 C14 CONECT C19 4 C11 H191 H192 H193 CONECT O13 2 C11 P3 CONECT P3 4 O13 O15 O16 O17 CONECT O15 2 P3 H15 CONECT O16 2 P3 H1 CONECT O17 1 P3 CONECT C14 3 C11 O18 O19 CONECT O18 1 C14 CONECT O19 2 C14 H19 CONECT HN1 1 N1 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H9 1 C9 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 O14 CONECT H11 1 O11 CONECT HO6 1 O6 CONECT H2 1 O10 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT H22 1 O22 CONECT H24 1 O24 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H15 1 O15 CONECT H1 1 O16 CONECT H19 1 O19 END HET UDA 81 HETNAM UDA 3'-1-CARBOXY-1-PHOSPHONOOXY-ETHOXY-URIDINE-DIPHOSPHATE- HETNAM 2 UDA N-ACETYLGLUCOSAMINE FORMUL UDA C20 H32 N3 O23 P3 RESIDUE UDH 59 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4' H1' CONECT C2B 4 C1B O2' C3B H2' CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3' H3' CONECT C4B 4 C3B O4' C5B H4' CONECT O4' 2 C1B C4B CONECT O3' 2 C3B HO3' CONECT C5B 4 C4B O5' H5'1 H5'2 CONECT O5' 2 C5B PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB C1' CONECT O3B 2 PB HOB3 CONECT C1' 4 O2B C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5B H5D CONECT C6' 4 C5' N6' H6'1 H6'2 CONECT N6' 3 C6' HN'1 HN'2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT HO2' 1 O2' CONECT H3' 1 C3B CONECT H4' 1 C4B CONECT HO3' 1 O3' CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOA2 1 O2A CONECT HOB3 1 O3B CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5B 1 C5' CONECT H5D 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN'1 1 N6' CONECT HN'2 1 N6' END HET UDH 59 HETNAM UDH 6-AMINOHEXYL-URIDINE-C1,5'-DIPHOSPHATE FORMUL UDH C15 H27 N3 O12 P2 RESIDUE UDM 68 CONECT C1' 4 C2' CB O5' H1' CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 3 C8' N2' O7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT N2' 3 C2' C7' H3 CONECT CB 4 C1' PB HB1 HB2 CONECT O3' 2 C3' H4 CONECT O4' 2 C4' H7 CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT O7' 1 C7' CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2' C3D H2D CONECT O2' 2 C2D H1 CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D H2 CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 CB O3A O1B O2B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H3 1 N2' CONECT HB1 1 CB CONECT HB2 1 CB CONECT H4 1 O3' CONECT H7 1 O4' CONECT H6' 1 O6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H1 1 O2' CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H2 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H2A 1 O2A CONECT H2B 1 O2B END HET UDM 68 HETSYN UDM ((2S,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-(HYDROXYM HETSYN 2 UDM ETHYL)-TETRAHYDRO-2H-PYRAN-2-YL)METHYLPHOSPHONIC (((2R, HETSYN 3 UDM 3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-3 HETSYN 4 UDM ,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL PHOSPHORIC) AN HETSYN 5 UDM HYDRIDE HETNAM UDM URIDINE-DIPHOSPHATE-METHYLENE-N-ACETYL-GLUCOSAMINE FORMUL UDM C18 H29 N3 O16 P2 RESIDUE UDP 39 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET UDP 39 HETNAM UDP URIDINE-5'-DIPHOSPHATE FORMUL UDP C9 H14 N2 O12 P2 RESIDUE UDX 56 CONECT C1' 4 C2' O5' O3B H1' CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3'1 CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4'1 CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C1' C5' CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 C1' PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5A1 H5A2 CONECT C4D 4 C5D O4D C3D H4A1 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3A1 CONECT O3D 2 C3D HOA3 CONECT C2D 4 C3D O2D C1D H2A1 CONECT O2D 2 C2D HOC2 CONECT C1D 4 O4D C2D N1 H1'1 CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 C5 H61 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H51 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT HO'2 1 O2' CONECT H3'1 1 C3' CONECT HO'3 1 O3' CONECT H4'1 1 C4' CONECT HO'4 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5A1 1 C5D CONECT H5A2 1 C5D CONECT H4A1 1 C4D CONECT H3A1 1 C3D CONECT HOA3 1 O3D CONECT H2A1 1 C2D CONECT HOC2 1 O2D CONECT H1'1 1 C1D CONECT H61 1 C6 CONECT HN3 1 N3 CONECT H51 1 C5 END HET UDX 56 HETSYN UDX UDP-ALPHA-D-XYLOPYRANOSE HETNAM UDX URIDINE-5'-DIPHOSPHATE-XYLOPYRANOSE FORMUL UDX C14 H22 N2 O16 P2 RESIDUE UFG 59 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4' H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4' C5D H4D CONECT O4' 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' F4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT F4' 1 C4' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO6' 1 O6' END HET UFG 59 HETNAM UFG URIDINE-5'-DIPHOSPHATE-4-DEOXY-4-FLUORO-ALPHA-D-GALACTO HETNAM 2 UFG SE FORMUL UFG C15 H23 F1 N2 O16 P2 RESIDUE UFM 60 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET UFM 60 HETNAM UFM URIDINE-5'-DIPHOSPHATE-MANNOSE FORMUL UFM C15 H24 N2 O17 P2 RESIDUE UFP 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 F5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT F5 1 C5 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET UFP 33 HETNAM UFP 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL UFP C9 H12 F1 N2 O8 P1 RESIDUE UFR 35 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 3 C5 O5 H7 CONECT O5 1 C7 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 END HET UFR 35 HETNAM UFR 2'-DEOXY-5-FORMYLURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL UFR C10 H13 N2 O9 P1 RESIDUE UGA 59 CONECT C1' 4 C2' O5' O3B H1'1 CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3'1 CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4'1 CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' O5' C6' H5'1 CONECT O5' 2 C1' C5' CONECT C6' 3 C5' O'P O'Q CONECT O'P 1 C6' CONECT O'Q 2 C6' HO'6 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 C1' PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5A1 H5'2 CONECT C4D 4 C5D O4D C3D H4A1 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3A1 CONECT O3D 2 C3D HOA3 CONECT C2D 4 C3D O2D C1D H2A1 CONECT O2D 2 C2D HOC2 CONECT C1D 4 O4D C2D N1 H1A1 CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 C5 H61 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H51 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT HO'2 1 O2' CONECT H3'1 1 C3' CONECT HO'3 1 O3' CONECT H4'1 1 C4' CONECT HO'4 1 O4' CONECT H5'1 1 C5' CONECT HO'6 1 O'Q CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5A1 1 C5D CONECT H5'2 1 C5D CONECT H4A1 1 C4D CONECT H3A1 1 C3D CONECT HOA3 1 O3D CONECT H2A1 1 C2D CONECT HOC2 1 O2D CONECT H1A1 1 C1D CONECT H61 1 C6 CONECT HN3 1 N3 CONECT H51 1 C5 END HET UGA 59 HETSYN UGA UDP-GLUCURONIC ACID HETNAM UGA URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID FORMUL UGA C15 H22 N2 O18 P2 RESIDUE UHD 48 CONECT C2 3 N3 S1 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C7 C4A CONECT C7 3 C4 C7A S1 CONECT C7A 3 C7 O7 C6 CONECT O7 1 C7A CONECT C6 3 C7A O6 C5 CONECT O6 2 C6 HO6 CONECT C4A 3 C4 O4 C5 CONECT O4 1 C4A CONECT C5 3 C6 C4A C8 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT S1 2 C2 C7 CONECT H2 1 C2 CONECT HO6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET UHD 48 HETSYN UHD 3-UNDECYL-2-HYDROXYDIOXOBENZOTHIAZOL; UHDBT HETNAM UHD 6-HYDROXY-5-UNDECYL-1,3-BENZOTHIAZOLE-4,7-DIONE FORMUL UHD C18 H25 N1 O3 S1 RESIDUE UI1 52 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22 CONECT C3 3 C2 C4 C31 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C30 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C26 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 C20 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 N15 N19 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C14 C18 CONECT C20 3 C12 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C26 CONECT C26 3 C10 C25 H26 CONECT C27 3 C22 N28 N29 CONECT N28 2 C27 H28 CONECT N29 3 C27 H291 H292 CONECT C30 3 C6 C31 H30 CONECT C31 3 C3 C30 H31 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 N28 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 END HET UI1 52 HETNAM UI1 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4- HETNAM 2 UI1 (PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE FORMUL UI1 C23 H21 N7 O1 RESIDUE UI2 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 N17 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C28 CONECT C13 3 C4 C12 H13 CONECT N17 3 C5 C18 H17 CONECT C18 3 N17 N19 N23 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C28 3 C12 N29 N30 CONECT N29 2 C28 H29 CONECT N30 3 C28 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 END HET UI2 33 HETNAM UI2 8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE FORMUL UI2 C15 H13 N5 RESIDUE UI3 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 C24 CONECT C6 3 C1 C5 O19 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C4 C11 H12 CONECT C16 3 C11 N17 N18 CONECT N17 2 C16 H17 CONECT N18 3 C16 H181 H182 CONECT O19 2 C6 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C24 3 C5 C25 C28 CONECT C25 3 C24 N26 H25 CONECT N26 3 C25 N27 S34 CONECT N27 2 N26 C28 CONECT C28 3 C24 N27 H28 CONECT S34 4 N26 O35 O36 C37 CONECT O35 1 S34 CONECT O36 1 S34 CONECT C37 4 S34 H371 H372 H373 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H17 1 N17 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET UI3 40 HETNAM UI3 7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL]NAPHTHA HETNAM 2 UI3 LENE-2-CARBOXIMIDAMIDE FORMUL UI3 C16 H16 N4 O3 S1 RESIDUE UIB 65 CONECT N1 3 C3 HN11 HN12 CONECT C3 3 N1 N2 C4 CONECT N2 2 C3 HN2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C10 C8 CONECT C10 4 C7 C22 N11 H10 CONECT C22 4 C10 C16 C20 H22 CONECT C16 4 C22 C15 C17 H16 CONECT C15 4 C16 C13 C14 N11 CONECT C13 4 C15 H131 H132 H133 CONECT C14 4 C15 H141 H142 H143 CONECT N11 3 C10 C15 C12 CONECT C12 4 N11 H121 H122 H123 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C23 C20 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C26 O29 CONECT C26 3 C30 C25 O27 CONECT C25 3 C24 C26 H25 CONECT O27 2 C26 C28 CONECT C28 4 O27 O29 H281 H282 CONECT O29 2 C30 C28 CONECT C20 3 C22 N19 O21 CONECT O21 1 C20 CONECT C18 4 C17 C41 H181 H182 CONECT C41 4 C18 H411 H412 H413 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H8 1 C8 CONECT H9 1 C9 END HET UIB 65 HETNAM UIB (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL) HETNAM 2 UIB -4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C] HETNAM 3 UIB PYRROL-1-YL}-BENZAMIDINE FORMUL UIB C26 H32 N4 O3 RESIDUE UIC 79 CONECT C11 4 C12 C16 O13 H11 CONECT C12 4 C11 C15 H121 H122 CONECT O1 2 C14 C1 CONECT C14 4 O1 C2 H141 H142 CONECT C15 4 C12 C2 C1 H15 CONECT C16 4 C11 C1 H161 H162 CONECT C2 4 C14 C15 H21 H22A CONECT C1 4 O1 C15 C16 H1 CONECT O13 2 C11 C21 CONECT C21 3 O13 O21 N21 CONECT C22 4 C23 N21 C31 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O21 1 C21 CONECT N21 3 C21 C22 HN21 CONECT C31 4 C22 C32 O31 H31 CONECT C32 4 C31 N31 H321 H322 CONECT C33 4 C34 N31 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT O31 2 C31 HO31 CONECT O32 1 S31 CONECT O33 1 S31 CONECT N31 3 C32 C33 S31 CONECT S31 4 O32 O33 N31 C41 CONECT C41 3 S31 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C3 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT C3 4 C44 O2 H31A H32 CONECT O2 2 C3 HO2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H1 1 C1 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN21 1 N21 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HO31 1 O31 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET UIC 79 HETNAM UIC (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL {(1S, HETNAM 2 UIC 2R)-1-BENZYL-2-HYDROXY-3-[{[4-(HYDROXYMETHYL)PHENYL]SUL HETNAM 3 UIC FONYL}(ISOBUTYL)AMINO]PROPYL}CARBAMATE FORMUL UIC C29 H40 N2 O7 S1 RESIDUE UIN 47 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD1 CONECT CA5 3 CA4 CA6 CD6 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 HG21 HG22 CONECT CG3 4 CG2 HG31 HG32 HG33 CONECT CD1 4 CA4 CD2 HD11 HD12 CONECT CD2 4 CD1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 CD4 CD6 HD51 HD52 CONECT CD6 4 CA5 CD5 HD61 HD62 CONECT HO6 1 OA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 END HET UIN 47 HETNAM UIN 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCL HETNAM 2 UIN OOCTA[B]PYRAN-2-ONE FORMUL UIN C20 H24 O3 RESIDUE UIP 63 CONECT N1 2 C3 HN1 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 HN21 HN22 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 O27 H281 H282 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C42 H181 H182 CONECT C42 4 C18 H421 H422 H423 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H25 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET UIP 63 HETNAM UIP (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1- HETNAM 2 UIP ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BE HETNAM 3 UIP NZAMIDINE FORMUL UIP C26 H30 N4 O3 RESIDUE UIQ 66 CONECT N1 2 C3 HN1 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 HN21 HN22 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 O27 H281 H282 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C41 C42 H18 CONECT C41 4 C18 H411 H412 H413 CONECT C42 4 C18 H421 H422 H423 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET UIQ 66 HETNAM UIQ (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1- HETNAM 2 UIQ ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL HETNAM 3 UIQ )-BENZAMIDINE FORMUL UIQ C27 H32 N4 O3 RESIDUE UIR 64 CONECT N1 3 C3 HN11 HN12 CONECT C3 3 N1 C4 N2 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C10 C6 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C18 4 C17 C42 C41 H18 CONECT C17 4 C16 C18 N19 H17 CONECT C42 4 C18 C41 H421 H422 CONECT C41 4 C18 C42 H411 H412 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C25 C32 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O27 C30 CONECT O27 2 C26 C28 CONECT C28 4 O27 O29 H281 H282 CONECT O29 2 C28 C30 CONECT C30 3 C26 O29 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C24 C31 H32 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT N2 2 C3 HN2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN2 1 N2 END HET UIR 64 HETNAM UIR (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOP HETNAM 2 UIR ROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BE HETNAM 3 UIR NZAMIDINE FORMUL UIR C27 H30 N4 O3 RESIDUE UIZ 70 CONECT N1 2 C3 HN1 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 HN21 HN22 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C10 C8 CONECT C10 4 C7 C22 N11 H10 CONECT C22 4 C10 C20 C16 H22 CONECT C20 3 C22 O21 N19 CONECT O21 1 C20 CONECT N19 3 C20 C23 C17 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 O27 H281 H282 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT C17 4 N19 C16 C1 H17 CONECT C16 4 C22 C17 C15 H16 CONECT C15 4 C16 C14 N11 H15 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 N11 H121 H122 CONECT N11 3 C10 C15 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C1 4 C17 C2 H11A H12 CONECT C2 3 C1 C11 C27 CONECT C11 3 C2 C18 H11 CONECT C18 3 C11 C19 H18 CONECT C19 3 C18 C21 H19 CONECT C21 3 C19 C27 H21 CONECT C27 3 C2 C21 H27 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H25 1 C25 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H27 1 C27 END HET UIZ 70 HETNAM UIZ (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1 HETNAM 2 UIZ -BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-B HETNAM 3 UIZ ENZAMIDINE FORMUL UIZ C31 H32 N4 O3 RESIDUE UKC 40 CONECT C1 3 O C2 N CONECT O 2 C1 C CONECT C 4 O H1 H2A H3A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 C14 CONECT N1 3 C4 C5 C8 CONECT C5 3 N1 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 N4 H7 CONECT N4 2 C7 C8 CONECT C8 3 N1 N4 C9 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N2 H12 CONECT N2 2 C12 C13 CONECT C13 3 C9 N2 N3 CONECT N3 3 C13 C14 C15 CONECT C14 3 C4 N3 N CONECT N 2 C1 C14 CONECT C15 4 N3 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H1 1 C CONECT H2A 1 C CONECT H3A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET UKC 40 HETNAM UKC 8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7,8,9-PENTAAZA-DIBEN HETNAM 2 UKC ZO[E,H]AZULENE FORMUL UKC C17 H17 N5 O1 RESIDUE UKP 91 CONECT N 3 CA S HN1 CONECT CA 4 N CB C HA1 CONECT CX 3 CE1 NX1 NX2 CONECT O 1 C CONECT CB 4 CA CG1 HCB1 HCB2 CONECT CG1 3 CB CD1 CD2 CONECT CD1 3 CG1 CE1 HD11 CONECT CE1 3 CX CD1 CZ CONECT CZ 3 CE1 CE2 HZ1 CONECT CE2 3 CZ CD2 HE21 CONECT CD2 3 CG1 CE2 HD21 CONECT NX1 3 CX HX11 HX12 CONECT NX2 2 CX HX21 CONECT C 3 CA O N1 CONECT C6 3 C7 C11 S CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H101 CONECT C11 3 C6 C10 C15 CONECT C12 4 C7 C13 C14 H121 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C11 C16 C17 H151 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C9 C19 C20 H181 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT S 4 N C6 OS1 OS2 CONECT OS1 1 S CONECT OS2 1 S CONECT N1 3 C C1 C5 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 N2 H21 H22 CONECT N2 3 C2 C4 C21 CONECT C4 4 N2 C5 H41 H42 CONECT C5 4 N1 C4 H51 H52 CONECT C21 3 N2 O1 C22 CONECT O1 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 H241 H242 CONECT HN1 1 N CONECT HA1 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HD11 1 CD1 CONECT HZ1 1 CZ CONECT HE21 1 CE2 CONECT HD21 1 CD2 CONECT HX11 1 NX1 CONECT HX12 1 NX1 CONECT HX21 1 NX2 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 END HET UKP 91 HETSYN UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLA HETSYN 2 UKP LANINE]]-PIPERAZINE-N'-BETA-ALANINE HETNAM UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLA HETNAM 2 UKP LANINYL]]-N'-BETA-ALANINYL-PIPERAZINE FORMUL UKP C32 H48 N6 O4 S1 RESIDUE ULA 129 CONECT O4 1 C7 CONECT C7 3 O4 C6 C8 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 H21 H22A CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C24 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C36 C10 H9 CONECT C36 4 C9 H361 H362 H363 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 O5 H11 CONECT O5 2 C11 C12 CONECT N1 2 C10 C12 CONECT C12 3 O5 N1 C13 CONECT C13 3 C12 C14 N2 CONECT C14 3 C13 O6 H14 CONECT O6 2 C14 C15 CONECT N2 2 C13 C15 CONECT C15 3 O6 N2 C16 CONECT C16 3 C15 N3 C17 CONECT N3 2 C16 C18 CONECT C17 3 C16 O7 H17 CONECT O7 2 C17 C18 CONECT C18 3 N3 O7 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 O8 C23 H22 CONECT O8 2 C22 C46 CONECT C46 4 O8 H461 H462 H463 CONECT C23 4 C22 C37 C24 H23 CONECT C37 4 C23 H371 H372 H373 CONECT C24 4 O2 C23 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C26 C45 CONECT C45 4 O9 H451 H452 H453 CONECT C27 4 C26 C38 C28 H27 CONECT C38 4 C27 H381 H382 H383 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 O10 C31 CONECT O10 1 C30 CONECT C31 4 C30 C39 C32 H31 CONECT C39 4 C31 H391 H392 H393 CONECT C32 4 C31 C33 O11 H32 CONECT C33 4 C32 C40 C34 H33 CONECT C40 4 C33 H401 H402 H403 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N4 H35 CONECT N4 3 C35 C42 C41 CONECT C42 4 N4 H421 H422 H423 CONECT C41 4 N4 O12 H411 H412 CONECT O12 2 C41 HO21 CONECT O11 2 C32 C43 CONECT C43 3 O11 O13 C44 CONECT O13 1 C43 CONECT C44 4 C43 H441 H442 H443 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H23 1 C23 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H27 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HO21 1 O12 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET ULA 129 HETNAM ULA ULAPUALIDE A FORMUL ULA C46 H66 N4 O13 RESIDUE UM3 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' P CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT P 4 O3' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET UM3 33 HETNAM UM3 2'-DEOXYURIDINE 3'-MONOPHOSPHATE FORMUL UM3 C9 H13 N2 O8 P1 RESIDUE UMA 85 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT O3B 2 C3B HO3' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O1' 2 PB C1' CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2 CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' C18 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6 CONECT C18 4 O3' C19 C20 H18 CONECT C19 3 C18 O18 N4 CONECT O18 1 C19 CONECT C20 4 C18 H201 H202 H203 CONECT N4 3 C19 C21 HN4 CONECT C21 4 N4 C22 C23 H21 CONECT C22 3 C21 O19 O20 CONECT O19 1 C22 CONECT O20 2 C22 HO2 CONECT C23 4 C21 H231 H232 H233 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2' 1 O2' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO3' 1 O3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HN2 1 N2' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6 1 O6' CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN4 1 N4 CONECT H21 1 C21 CONECT HO2 1 O20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET UMA 85 HETNAM UMA URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE FORMUL UMA C23 H36 N4 O20 P2 RESIDUE UMF 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P CONECT C2' 4 C3' F2' C1' H2' CONECT F2' 1 C2' CONECT C1' 4 N1 O4' C2' H1' CONECT O3P 2 P H3P CONECT P 4 O3' O3P O1P O2P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3P 1 O3P CONECT H1P 1 O1P END HET UMF 33 HETSYN UMF 1-(2-DEOXY-2-FLUORO-3-O-PHOSPHONO-BETA-L-RIBOFURANOSYL) HETSYN 2 UMF PYRIMIDINE-2,4(1H,3H)-DIONE HETNAM UMF 2'-FLUORO-2'-DEOXYURIDINE 3'-MONOPHOSPHATE FORMUL UMF C9 H12 F1 N2 O8 P1 RESIDUE UMG 102 CONECT O1 2 C6 C9 CONECT C2 3 C3 C1 H2 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 H5 CONECT C6 3 O1 C5 C1 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C1 C10 CONECT C1 3 C2 C6 C8 CONECT C9 3 O1 O2 C7 CONECT C10 4 C8 H101 H102 H103 CONECT O3 2 C4 C11 CONECT C11 4 O3 C12 O4 H11 CONECT C12 4 C11 C13 N1 H12 CONECT C13 4 C12 C14 O8 H13 CONECT C14 4 C13 C15 O7 H14 CONECT C15 4 C14 O4 C16 H15 CONECT O4 2 C11 C15 CONECT N1 3 C12 C17 HN1 CONECT C16 4 C15 O5 H161 H162 CONECT O5 2 C16 HO5 CONECT C17 3 N1 O6 C18 CONECT O6 1 C17 CONECT C18 4 C17 H181 H182 H183 CONECT O7 2 C14 C19 CONECT O8 2 C13 HO8 CONECT C19 4 O7 C20 O9 H19 CONECT C20 4 C19 C21 N2 H20 CONECT C21 4 C20 C22 O13 H21 CONECT C22 4 C21 C23 O10 H22 CONECT C23 4 C22 O9 C24 H23 CONECT O9 2 C19 C23 CONECT N2 3 C20 C25 HN2 CONECT O10 2 C22 C27 CONECT C24 4 C23 O11 H241 H242 CONECT O11 2 C24 HOB CONECT C25 3 N2 O12 C26 CONECT O12 1 C25 CONECT C26 4 C25 H261 H262 H263 CONECT O13 2 C21 HOD CONECT C27 4 O10 C28 O14 H27 CONECT C28 4 C27 C29 N3 H28 CONECT C29 4 C28 C30 O17 H29 CONECT C30 4 C29 C31 O15 H30 CONECT C31 4 C30 O14 C32 H31 CONECT O14 2 C27 C31 CONECT N3 3 C28 C33 HN3 CONECT O15 2 C30 HOF CONECT C32 4 C31 O16 H321 H322 CONECT O16 2 C32 HOG CONECT O17 2 C29 HOH CONECT C33 3 N3 O18 C34 CONECT O18 1 C33 CONECT C34 4 C33 H341 H342 H343 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO5 1 O5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO8 1 O8 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN2 1 N2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HOB 1 O11 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HOD 1 O13 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN3 1 N3 CONECT HOF 1 O15 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HOG 1 O16 CONECT HOH 1 O17 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET UMG 102 HETSYN UMG METHYLUMBELLIFERYL CHITOTRIOSE HETNAM UMG METHYL-UMBELLIFERTL-N-ACETYL-CHITOTRIOSE FORMUL UMG C34 H47 N3 O18 RESIDUE UMP 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET UMP 33 HETSYN UMP DUMP HETNAM UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE FORMUL UMP C9 H13 N2 O8 P1 RESIDUE UMQ 78 CONECT C2 4 O2 C1 C3 H21 CONECT C4 4 C5 O4 C3 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO21 CONECT O4 2 C4 HO41 CONECT C1 4 C2 O1 O5 H11 CONECT C3 4 C2 C4 O3 H31 CONECT O1 2 C1 C4' CONECT O3 2 C3 HO31 CONECT O5 2 C5 C1 CONECT O6 2 C6 HO61 CONECT C1' 4 C2' O1' O5' H1'1 CONECT C2' 4 C1' C3' O2' H2'1 CONECT C3' 4 C2' C4' O3' H3'1 CONECT C4' 4 O1 C3' C5' H4'1 CONECT C5' 4 C4' C6' O5' H5'1 CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' CA CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT O2' 2 C2' HO2' CONECT CA 4 O1' CB HA1 HA2 CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CF HD1 HD2 CONECT CF 4 CD CG HF1 HF2 CONECT CG 4 CF CH HG1 HG2 CONECT CH 4 CG CI HH1 HH2 CONECT CI 4 CH CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CK HL1 HL2 HL3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO21 1 O2 CONECT HO41 1 O4 CONECT H11 1 C1 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT HO61 1 O6 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO3' 1 O3' CONECT HO6' 1 O6' CONECT HO2' 1 O2' CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HL3 1 CL END HET UMQ 78 HETSYN UMQ UNDECYL-BETA-D-MALTOPYRANOSIDE HETNAM UMQ UNDECYL-MALTOSIDE FORMUL UMQ C23 H44 O11 RESIDUE UMS 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' SE2' C1' H2' CONECT SE2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT CA' 4 SE2' HA' HA'2 HA'3 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HA' 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET UMS 37 HETNAM UMS 2'-METHYLSELENYL-2'-DEOXYURIDINE-5'-PHOSPHATE FORMUL UMS C10 H15 N2 O8 P1 Se1 RESIDUE UN1 22 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' H2' CONECT O58 1 C3 CONECT C1 4 C1' C6 H1C1 H1C2 CONECT C3 3 O58 C4 O5' CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT N4 3 C4 H4N1 H4N2 CONECT O5' 2 C3 H5' CONECT H2' 1 O2' CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5' 1 O5' END HET UN1 22 HETNAM UN1 2-AMINOHEXANEDIOIC ACID FORMUL UN1 C6 H11 N1 O4 RESIDUE UN2 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB OD1 OD2 HGC1 CONECT OD1 2 CG HD1 CONECT OD2 2 CG HDT CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HD1 1 OD1 CONECT HDT 1 OD2 CONECT HXT 1 OXT END HET UN2 18 HETNAM UN2 2-AMINO-4,4-DIHYDROXYBUTANOIC ACID FORMUL UN2 C4 H9 N1 O4 RESIDUE UN3 28 CONECT O3 2 S1 HO3 CONECT S1 4 O3 O1 O2 N3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N3 3 S1 C5 HN3 CONECT C5 3 N3 N2 C6 CONECT N2 3 C5 C4 N1 CONECT C4 4 N2 H41 H42 H43 CONECT N1 2 N2 C3 CONECT C6 3 C5 C3 H6 CONECT C3 3 N1 C6 C2 CONECT C2 3 C3 C7 C1 CONECT C7 3 C2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C1 H10 CONECT C1 3 C2 C10 H1 CONECT HO3 1 O3 CONECT HN3 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H1 1 C1 END HET UN3 28 HETSYN UN3 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID HETNAM UN3 (2-METHYL-5-PHENYL-2H-PYRAZOL-3-YL)-SULFAMIC ACID FORMUL UN3 C10 H11 N3 O3 S1 RESIDUE UN4 30 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C4' 4 C2' C60 N15 H4' CONECT C3' 4 C2' C14 H3'1 H3'2 CONECT C2' 4 C4' C3' H2'1 H2'2 CONECT N9 3 C4 C8 H9 CONECT N3 2 C2 C4 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 C60 CONECT C60 4 C4' O6 H601 H602 CONECT C14 3 C3' O14 N15 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT O14 1 C14 CONECT N15 3 C4' C14 H15 CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H9 1 N9 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H8 1 C8 CONECT H15 1 N15 END HET UN4 30 HETNAM UN4 5-{[(2-AMINO-9H-PURIN-6-YL)OXY]METHYL}-2-PYRROLIDINONE FORMUL UN4 C10 H12 N6 O2 RESIDUE UN5 58 CONECT O8 1 C9 CONECT C9 3 O8 N4 C8 CONECT N4 3 C9 C20 HN4 CONECT C20 4 N4 H201 H202 H203 CONECT C8 4 C9 N2 C7 H8 CONECT N2 3 C8 C11 C10 CONECT C11 4 N2 C6 H111 H112 CONECT C6 3 C11 C2 C3 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 N1 C4 CONECT N1 3 C5 S1 HN1 CONECT S1 4 N1 O3 O2 O1 CONECT O3 2 S1 HO3 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C4 3 C5 C1 H4 CONECT C3 3 C6 C7 C1 CONECT C7 4 C8 C3 H71 H72 CONECT C1 3 C4 C3 H1 CONECT C10 3 N2 O4 C12 CONECT O4 1 C10 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C16 C17 CONECT C16 3 C14 C19 H16 CONECT C19 3 C16 C15 H19 CONECT C15 3 C19 C18 H15 CONECT C18 3 C15 C17 N3 CONECT C17 3 C14 C18 H17 CONECT N3 3 C18 S2 HN3 CONECT S2 4 N3 O5 O6 O7 CONECT O5 2 S2 HO5 CONECT O6 1 S2 CONECT O7 1 S2 CONECT HN4 1 N4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN3 1 N3 CONECT HO5 1 O5 END HET UN5 58 HETNAM UN5 {3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)-PROPIO HETNAM 2 UN5 NYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-7-YL}-SULFAMIC ACID FORMUL UN5 C20 H24 N4 O8 S2 RESIDUE UN6 47 CONECT O7 2 S1 HO7 CONECT S1 4 O7 O5 O6 N1 CONECT O5 1 S1 CONECT O6 1 S1 CONECT N1 3 S1 C5 HN1 CONECT C5 3 N1 C4 C2 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 C3 H1 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 C7 CONECT C3 3 C1 C6 H3 CONECT C7 4 C6 N2 H71 H72 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 O1 C9 CONECT O1 1 C8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C14 C13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 N3 C12 CONECT N3 3 C15 S2 HN3 CONECT S2 4 N3 O4 O3 O2 CONECT O4 2 S2 HO4 CONECT O3 1 S2 CONECT O2 1 S2 CONECT C12 3 C15 C16 H12 CONECT C16 3 C12 C13 H16 CONECT C13 3 C11 C16 H13 CONECT HO7 1 O7 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 END HET UN6 47 HETNAM UN6 (3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-PH HETNAM 2 UN6 ENYL)-SULFAMIC ACID FORMUL UN6 C16 H19 N3 O7 S2 RESIDUE UN7 55 CONECT O53 2 S33 H53 CONECT S33 4 O53 O51 O52 N9 CONECT O51 1 S33 CONECT O52 1 S33 CONECT N9 3 S33 C5 HN9 CONECT C5 3 N9 C4 C2 CONECT C4 3 C5 C1 H4 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 C19 CONECT C3 3 C6 C7 C1 CONECT C7 4 C3 C13 H71 H72 CONECT C1 3 C4 C3 H1 CONECT C19 4 C6 N15 H191 H192 CONECT N15 3 C19 C13 C20 CONECT C13 4 C7 N15 C16 H13 CONECT C16 3 C13 N27 O26 CONECT N27 3 C16 C28 H27 CONECT C28 4 N27 H281 H282 H283 CONECT O26 1 C16 CONECT C20 3 N15 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 C25 H221 H222 CONECT C25 4 C22 C35 H251 H252 CONECT C35 3 C25 C39 C40 CONECT C39 3 C35 C42 H39 CONECT C42 3 C39 C46 C38 CONECT C46 3 C42 O49 O48 CONECT O49 2 C46 H49 CONECT O48 1 C46 CONECT C38 3 C42 C41 H38 CONECT C41 3 C38 C40 H41 CONECT C40 3 C35 C41 H40 CONECT H53 1 O53 CONECT HN9 1 N9 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H13 1 C13 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H39 1 C39 CONECT H49 1 O49 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H40 1 C40 END HET UN7 55 HETNAM UN7 3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H HETNAM 2 UN7 -ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID FORMUL UN7 C21 H23 N3 O7 S1 RESIDUE UN8 68 CONECT O2 1 S1 CONECT S1 4 O2 O1 C1 N4 CONECT O1 1 S1 CONECT C1 3 S1 C2 N7 CONECT C2 3 C1 N5 H2 CONECT N5 3 C2 C4 C3 CONECT C4 4 N5 H41 H42 H43 CONECT C3 3 N5 N7 H3 CONECT N7 2 C1 C3 CONECT N4 3 S1 C8 HN4 CONECT C8 3 N4 C9 C7 CONECT C9 3 C8 C30 H9 CONECT C30 3 C9 C5 H30 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C30 C6 C16 CONECT C16 4 C5 C14 H161 H162 CONECT C14 3 C16 N15 N13 CONECT N15 3 C14 C55 HN15 CONECT C55 3 N15 C56 C54 CONECT C56 3 C55 O57 N51 CONECT O57 1 C56 CONECT C54 3 C55 N13 N53 CONECT N13 2 C14 C54 CONECT N53 3 C54 C59 C52 CONECT C59 4 N53 C10 H591 H592 CONECT C10 4 C59 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C52 3 N53 O58 N51 CONECT O58 1 C52 CONECT N51 3 C56 C52 C17 CONECT C17 4 N51 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 F24 C20 CONECT F24 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H30 1 C30 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN15 1 N15 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET UN8 68 HETNAM UN8 N-(4-{[3-BUTYL-1-(2-FLUOROBENZYL)-2,6-DIOXO-2,3,6,7-TET HETNAM 2 UN8 RAHYDRO-1H-PURIN-8-YL]METHYL}PHENYL)-1-METHYL-1H-IMIDAZ HETNAM 3 UN8 OLE-4-SULFONAMIDE FORMUL UN8 C27 H28 F1 N7 O4 S1 RESIDUE UN9 28 CONECT O18 1 C16 CONECT C16 3 O18 O17 C15 CONECT O17 2 C16 HO17 CONECT C15 4 C16 N14 H151 H152 CONECT N14 3 C15 C12 HN14 CONECT C12 3 N14 O13 C9 CONECT O13 1 C12 CONECT C9 3 C12 N8 C10 CONECT N8 2 C9 C7 CONECT C7 3 N8 CL1 C2 CONECT CL1 1 C7 CONECT C2 3 C7 C3 C1 CONECT C10 3 C9 O19 C3 CONECT O19 2 C10 HO19 CONECT C3 3 C2 C10 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT HO17 1 O17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN14 1 N14 CONECT HO19 1 O19 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 END HET UN9 28 HETNAM UN9 N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE FORMUL UN9 C12 H9 Cl1 N2 O4 RESIDUE UNA 34 CONECT C11 4 C10 H113 H112 H111 CONECT C10 4 C11 C9 H102 H101 CONECT C9 4 C10 C8 H92 H91 CONECT C8 4 C9 C7 H82 H81 CONECT C7 4 C8 C6 H72 H71 CONECT C6 4 C7 C5 H62 H61 CONECT C5 4 C6 C4 H52 H51 CONECT C4 4 C5 C3 H42 H41 CONECT C3 4 C4 C2 H32 H31 CONECT C2 4 C3 C1 H22 H21 CONECT C1 3 C2 O1 H1 CONECT O1 1 C1 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H1 1 C1 END HET UNA 34 HETNAM UNA UNDECANAL FORMUL UNA C11 H22 O1 RESIDUE UNB 62 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 S5 C6 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 H4 CONECT S5 4 C2 N10 O11 O12 CONECT C6 3 C2 C13 H6 CONECT C7 3 C3 C13 H7 CONECT C8 3 C3 C14 H8 CONECT C9 3 C4 C14 H9 CONECT N10 3 S5 C15 H10 CONECT O11 1 S5 CONECT O12 1 S5 CONECT C13 3 C6 C7 H13 CONECT C14 3 C8 C9 H14 CONECT C15 3 N10 C16 C17 CONECT C16 3 C15 C18 O19 CONECT C17 3 C15 C20 H17 CONECT C18 3 C16 C21 C22 CONECT O19 2 C16 H19 CONECT C20 3 C17 C21 H20 CONECT C21 3 C18 C20 C23 CONECT C22 4 C18 C24 H221 H222 CONECT C23 4 C21 H231 H232 H233 CONECT C24 3 C22 N25 O26 CONECT N25 3 C24 C27 H25 CONECT O26 1 C24 CONECT C27 4 N25 C28 H271 H272 CONECT C28 3 C27 C29 C30 CONECT C29 3 C28 C31 H29 CONECT C30 3 C28 C32 H30 CONECT C31 3 C29 C33 H31 CONECT C32 3 C30 C33 H32 CONECT C33 3 C31 C32 C34 CONECT C34 3 C33 N35 N36 CONECT N35 3 C34 H351 H352 CONECT N36 2 C34 H36 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 O19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 N25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H36 1 N36 END HET UNB 62 HETNAM UNB N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-(NAP HETNAM 2 UNB HTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE FORMUL UNB C27 H26 N4 O4 S1 RESIDUE UNC 16 CONECT OD2 1 N4 CONECT N4 3 OD2 OD1 C4 CONECT OD1 1 N4 CONECT C4 3 N4 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 HN51 HN52 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C2 C6 HN1 CONECT HN3 1 N3 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN1 1 N1 END HET UNC 16 HETSYN UNC 5-AMINO 6-NITRO URACIL HETNAM UNC 5-AMINO-6-NITROPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL UNC C4 H4 N4 O4 RESIDUE UND 35 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET UND 35 HETSYN UND LIPID FRAGMENT HETNAM UND UNDECANE FORMUL UND C11 H24 RESIDUE UNG 40 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4C1 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6 OAN CONECT O1 2 C1 C4' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O5 2 C1 C5 CONECT O6 1 C6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 3 C5' O6' OAC CONECT O1' 2 C1' HC CONECT O2' 2 C2' HD CONECT O3' 2 C3' HE CONECT O5' 2 C1' C5' CONECT O6' 1 C6' CONECT OAC 2 C6' HAC CONECT OAN 2 C6 HAN CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4C1 1 C4 CONECT HB 1 O3 CONECT HAN 1 OAN CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HC 1 O1' CONECT H3' 1 C3' CONECT HD 1 O2' CONECT HE 1 O3' CONECT H5' 1 C5' CONECT HAC 1 OAC END HET UNG 40 HETNAM UNG 4-O-(4-DEOXY-BETA-L-THREO-HEX-4-ENOPYRANURONOSYL)-ALPHA HETNAM 2 UNG -D-GALACTOPYRANURONIC ACID FORMUL UNG C12 H16 O12 RESIDUE UNH 103 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 H41 H42A CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C20 C24 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT C24 3 C19 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 H26 CONECT C27 4 N26 C28 C32 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT O31 1 C32 CONECT C32 3 C27 O31 C38 CONECT O33 1 C38 CONECT N34 3 C35 C38 H34 CONECT C35 4 N34 C36 H351 H352 CONECT C36 3 C35 O37 N39 CONECT O37 1 C36 CONECT C38 3 C32 O33 N34 CONECT N39 3 C36 C40 H39 CONECT C40 4 N39 C41 C47 H40 CONECT C41 3 C40 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT C47 3 C40 O48 N49 CONECT O48 1 C47 CONECT N49 3 C47 H491 H492 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H34 1 N34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H39 1 N39 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H491 1 N49 CONECT H492 1 N49 END HET UNH 103 HETNAM UNH ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMIN HETNAM 2 UNH OOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLO HETNAM 3 UNH HEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER FORMUL UNH C35 H54 N6 O8 RESIDUE UNI 64 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD1 CONECT CA5 3 CA4 CA6 CD6 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 N CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 CG4 HG2 CONECT CG3 4 CG2 CG4 HG31 HG32 CONECT CG4 4 CG2 CG3 HG41 HG42 CONECT CD1 4 CA4 CD2 HD11 HD12 CONECT CD2 4 CD1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 CD4 CD6 HD51 HD52 CONECT CD6 4 CA5 CD5 HD61 HD62 CONECT N 3 CB5 S HN CONECT S 4 N O1 O2 CZ1 CONECT O1 1 S CONECT O2 1 S CONECT CZ1 3 S CZ2 CZ6 CONECT CZ2 3 CZ1 CZ3 HZ2 CONECT CZ3 3 CZ2 CZ4 HZ3 CONECT CZ4 3 CZ3 CZ5 CZ7 CONECT CZ5 3 CZ4 CZ6 HZ5 CONECT CZ6 3 CZ1 CZ5 HZ6 CONECT CZ7 2 CZ4 NZ7 CONECT NZ7 1 CZ7 CONECT HO6 1 OA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HN 1 N CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HZ5 1 CZ5 CONECT HZ6 1 CZ6 END HET UNI 64 HETNAM UNI 4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDRO HETNAM 2 UNI XY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSUL HETNAM 3 UNI FONAMIDE FORMUL UNI C28 H28 N2 O5 S1 RESIDUE UNK 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB HG1 HG2 HG3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET UNK 16 HETNAM UNK UNKNOWN FORMUL UNK C4 H9 N1 O2 RESIDUE UNN 47 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 F28 CONECT C3 3 C2 C4 F29 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C10 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 N11 CONECT C10 3 C1 C5 C9 CONECT N11 3 C9 C12 HN CONECT C12 4 N11 C14 C31 H12 CONECT C13 3 C14 C15 C19 CONECT C14 4 C12 C13 C20 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C20 3 C14 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT F28 1 C2 CONECT F29 1 C3 CONECT C31 4 C12 H311 H312 H313 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HN 1 N11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET UNN 47 HETNAM UNN (6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-E HETNAM 2 UNN THYL)-AMINE FORMUL UNN C23 H19 F2 N3 RESIDUE UNX 1 END HET UNX 1 HETNAM UNX UNKNOWN ATOM OR ION FORMUL UNX X1 RESIDUE UP1 59 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HB CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB C1 CONECT C1 4 O3B C23 O5 H1 CONECT C23 4 C1 C3 F2 H2 CONECT C3 4 C23 C45 O3 H33 CONECT C45 4 C3 C56 O45 H4 CONECT C56 4 C45 C67 O5 H56 CONECT C67 4 C56 O6 H61 H62 CONECT F2 1 C23 CONECT O3 2 C3 HC CONECT O45 2 C45 HD CONECT O5 2 C1 C56 CONECT O6 2 C67 H66 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HB 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A 1 O2A CONECT H1B 1 O1B CONECT H1 1 C1 CONECT H2 1 C23 CONECT H33 1 C3 CONECT H4 1 C45 CONECT HC 1 O3 CONECT H56 1 C56 CONECT HD 1 O45 CONECT H61 1 C67 CONECT H62 1 C67 CONECT H66 1 O6 END HET UP1 59 HETNAM UP1 URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE FORMUL UP1 C15 H23 F1 N2 O16 P2 RESIDUE UP5 83 CONECT N9A 3 C8A C4A C1F CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5F 2 C5F PA CONECT C5F 4 O5F C4F H51A H52A CONECT C4F 4 C5F O4F C3F H4F CONECT O4F 2 C4F C1F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3A CONECT C2F 4 C3F O2F C1F H2F CONECT O2F 2 C2F HO2A CONECT C1F 4 N9A O4F C2F H1F CONECT PA 4 O5F O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD HOD2 CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E O5J CONECT O1E 1 PE CONECT O2E 2 PE HOE2 CONECT O5J 2 PE C5J CONECT C5J 4 O5J C4J H51U H52U CONECT C4J 4 C5J O4J C3J H4J CONECT O4J 2 C4J C1J CONECT C3J 4 C4J O3J C2J H3J CONECT O3J 2 C3J HO3' CONECT C2J 4 C3J O2J C1J H2J CONECT O2J 2 C2J HO2' CONECT C1J 4 O4J C2J N1U H1J CONECT N1U 3 C1J C2U C6U CONECT C2U 3 N1U O2X N3U CONECT O2X 1 C2U CONECT N3U 3 C2U C4U H3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51A 1 C5F CONECT H52A 1 C5F CONECT H4F 1 C4F CONECT H3F 1 C3F CONECT HO3A 1 O3F CONECT H2F 1 C2F CONECT HO2A 1 O2F CONECT H1F 1 C1F CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOD2 1 O2D CONECT HOE2 1 O2E CONECT H51U 1 C5J CONECT H52U 1 C5J CONECT H4J 1 C4J CONECT H3J 1 C3J CONECT HO3' 1 O3J CONECT H2J 1 C2J CONECT HO2' 1 O2J CONECT H1J 1 C1J CONECT H3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U END HET UP5 83 HETNAM UP5 P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE FORMUL UP5 C19 H28 N7 O24 P5 RESIDUE UP6 33 CONECT N1 3 C2 N6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 N6 H5 CONECT N6 2 N1 C5 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET UP6 33 HETSYN UP6 6-AZA-UMP HETNAM UP6 6-AZA URIDINE 5'-MONOPHOSPHATE FORMUL UP6 C8 H12 N3 O9 P1 RESIDUE UPA 63 CONECT N1U 3 C2U C6U C1D CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U H3U CONECT O4U 1 C4U CONECT C4U 3 N3U O4U C5U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT C5D 4 O5D C4D H5U1 H5U2 CONECT O5D 2 C5D HOU5 CONECT C4D 4 C5D O4D C3D H4U' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3U' CONECT O3D 2 C3D HOU3 CONECT C2D 4 C3D O2D C1D H2U' CONECT O2D 2 C2D P CONECT C1D 4 N1U O4D C2D H1U' CONECT P 4 O2D O1P O2P O5B CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5B 2 P C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4A' CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3A' CONECT O3B 2 C3B HOA3 CONECT C2B 4 C3B O2B C1B H2A' CONECT O2B 2 C2B HOA2 CONECT C1B 4 O4B C2B N9A H1A' CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C6A 3 N6A C5A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 N7A C6A C4A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT H3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H5U1 1 C5D CONECT H5U2 1 C5D CONECT HOU5 1 O5D CONECT H4U' 1 C4D CONECT H3U' 1 C3D CONECT HOU3 1 O3D CONECT H2U' 1 C2D CONECT H1U' 1 C1D CONECT HOP2 1 O2P CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4A' 1 C4B CONECT H3A' 1 C3B CONECT HOA3 1 O3B CONECT H2A' 1 C2B CONECT HOA2 1 O2B CONECT H1A' 1 C1B CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A END HET UPA 63 HETNAM UPA URIDYLYL-2'-5'-PHOSPHO-ADENOSINE FORMUL UPA C19 H24 N7 O12 P1 RESIDUE UPF 59 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2' C3D H2D CONECT O2' 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' F2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT F2' 1 C2' CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2' CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET UPF 59 HETSYN UPF URIDINE-5'-MONOPHOSPHATE 2-DEOXY-2-FLUORO-GALACTOPYRANO HETSYN 2 UPF SYL-MONOPHOSPHATE ESTER HETNAM UPF URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE FORMUL UPF C15 H23 F1 N2 O16 P2 RESIDUE UPG 60 CONECT N1 3 C2 C6 C1C CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1C 4 N1 C2C O4C H1C CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1C C4C CONECT O3C 2 C3C HO3C CONECT C5C 4 C4C O5C H5C1 H5C2 CONECT O5C 2 C5C PA CONECT PA 4 O5C O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT HO3C 1 O3C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET UPG 60 HETSYN UPG URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE E HETSYN 2 UPG STER HETNAM UPG URIDINE-5'-DIPHOSPHATE-GLUCOSE FORMUL UPG C15 H24 N2 O17 P2 RESIDUE UPL 104 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C26 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET UPL 104 HETSYN UPL UNKNOWN PHOSPHOLIPID FRAGMENT HETNAM UPL UNKNOWN BRANCHED FRAGMENT OF PHOSPHOLIPID FORMUL UPL C34 H70 RESIDUE UPM 76 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1D CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 PA C5' CONECT C18 4 C19 C20 O3D H18 CONECT C19 3 C18 O18 O1 CONECT O18 1 C19 CONECT C20 4 C18 H201 H202 H203 CONECT C1D 4 O1D C2D O5D H1D CONECT O1D 2 PB C1D CONECT C2D 4 C1D N2D C3D H2D CONECT N2D 3 C2D C7D HND2 CONECT C7D 3 N2D O7D C8D CONECT O7D 1 C7D CONECT C8D 4 C7D OXT H8D1 H8D2 CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C18 C3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C4D HOD4 CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O6D 2 C6D HOD6 CONECT O1 2 C19 HO1 CONECT OXT 2 C8D HXT CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HND2 1 N2D CONECT H8D1 1 C8D CONECT H8D2 1 C8D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HOD4 1 O4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD6 1 O6D CONECT HO1 1 O1 CONECT HXT 1 OXT END HET UPM 76 HETNAM UPM URIDINE-5'-DIPHOSPHATE-N-1-HYDROOXY-ETHANOYL MURAMAIC A HETNAM 2 UPM CID FORMUL UPM C20 H31 N3 O20 P2 RESIDUE UPP 49 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4' H1' CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3' H3B CONECT C4B 4 C3B O4' C5B H4B CONECT O4' 2 C1B C4B CONECT O3' 2 C3B HO3' CONECT C5B 4 C4B O5' H5'1 H5'2 CONECT O5' 2 C5B PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 3 O3B C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1B CONECT H2B 1 C2B CONECT HO2' 1 O2' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO3' 1 O3' CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET UPP 49 HETNAM UPP PHENYL-URIDINE-5'-DIPHOSPHATE FORMUL UPP C15 H18 N2 O12 P2 RESIDUE UPR 47 CONECT O1A 2 PA H1A CONECT O2A 2 PA H2A CONECT O3A 2 PA H3A CONECT N3A 3 PA PB H2 CONECT PB 4 N3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O1G O3G CONECT O2G 1 PG CONECT O1G 2 PG H1G CONECT O3G 2 PG H3G CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 PA C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H1 CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H1A 1 O1A CONECT H2A 1 O2A CONECT H3A 1 O3A CONECT H2 1 N3A CONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H3G 1 O3G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET UPR 47 HETNAM UPR 2'-DEOXYURIDINE-5'-ALPHA,BETA-AMINOPHOSPHORANE-TRIPHOSP HETNAM 2 UPR HATE FORMUL UPR C9 H18 N3 O14 P3 RESIDUE UPU 60 CONECT O2A 1 C2A CONECT C2A 3 O2A N3A N1A CONECT N3A 3 C2A C4A HN3A CONECT C4A 3 N3A O4A C5A CONECT O4A 1 C4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C5A N1A H6A CONECT N1A 3 C2A C6A C1'A CONECT C1'A 4 N1A O4'A C2'A H1'A CONECT O4'A 2 C1'A C4'A CONECT C2'A 4 C1'A O2'A C3'A H2AC CONECT O2'A 2 C2'A H2AO CONECT C3'A 4 C2'A O3'A C4'A H3AC CONECT O3'A 2 C3'A H3AO CONECT C4'A 4 O4'A C3'A C5'A H4'A CONECT C5'A 4 C4'A O5'A H'A1 H'A2 CONECT O5'A 2 C5'A P CONECT P 4 O5'A O1 O2 O3'B CONECT O1 2 P HO1 CONECT O2 1 P CONECT O3'B 2 P C3'B CONECT C3'B 4 O3'B C4'B C2'B H3BC CONECT C4'B 4 C3'B C5'B O4'B H4'B CONECT C5'B 4 C4'B O5'B H'B1 H'B2 CONECT O5'B 2 C5'B H5'B CONECT O4'B 2 C4'B C1'B CONECT C2'B 4 C3'B O2'B C1'B H2BC CONECT O2'B 2 C2'B H2BO CONECT C1'B 4 O4'B C2'B N1B H1'B CONECT N1B 3 C1'B C2B C6B CONECT C2B 3 N1B O2B N3B CONECT O2B 1 C2B CONECT C6B 3 N1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B N3B O4B CONECT N3B 3 C2B C4B HN3B CONECT O4B 1 C4B CONECT HN3A 1 N3A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H1'A 1 C1'A CONECT H2AC 1 C2'A CONECT H2AO 1 O2'A CONECT H3AC 1 C3'A CONECT H3AO 1 O3'A CONECT H4'A 1 C4'A CONECT H'A1 1 C5'A CONECT H'A2 1 C5'A CONECT HO1 1 O1 CONECT H3BC 1 C3'B CONECT H4'B 1 C4'B CONECT H'B1 1 C5'B CONECT H'B2 1 C5'B CONECT H5'B 1 O5'B CONECT H2BC 1 C2'B CONECT H2BO 1 O2'B CONECT H1'B 1 C1'B CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT HN3B 1 N3B END HET UPU 60 HETNAM UPU [(2R,3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)- HETNAM 2 UPU YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4R, HETNAM 3 UPU 5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-4-HYDRO HETNAM 4 UPU XY-2-(HYDROXYMETHYL)TETRAHYDROFURAN-3-YL HYDROGEN (S)-P HETNAM 5 UPU HOSPHATE FORMUL UPU C18 H23 N4 O14 P1 RESIDUE UQ 153 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 C1 C5 C7 CONECT CM5 4 C5 HM51 HM52 HM53 CONECT CM3 4 O3 HM31 HM32 HM33 CONECT CM2 4 O2 HM21 HM22 HM23 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 H501 H502 H503 CONECT C51 4 C49 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 C56 CONECT C55 4 C54 H551 H552 H553 CONECT C56 4 C54 H561 H562 H563 CONECT O2 2 C2 CM2 CONECT O3 2 C3 CM3 CONECT O4 1 C4 CONECT O1 1 C1 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 C53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 END HET UQ 153 HETNAM UQ UBIQUINONE-10 FORMUL UQ C59 H90 O4 RESIDUE UQ1 36 CONECT C1 3 O1 C2 C6 CONECT O1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 CM2 CONECT CM2 4 O2 HM21 HM22 HM23 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 CM3 CONECT CM3 4 O3 HM31 HM32 HM33 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 CM5 C6 CONECT CM5 4 C5 HM51 HM52 HM53 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET UQ1 36 HETNAM UQ1 UBIQUINONE-1 FORMUL UQ1 C14 H18 O4 RESIDUE UQ2 49 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 C1 C5 C7 CONECT CM2 4 O2 H2M1 H2M2 H2M3 CONECT CM3 4 O3 H3M1 H3M2 H3M3 CONECT CM5 4 C5 H5M1 H5M2 H5M3 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT O1 1 C1 CONECT O2 2 C2 CM2 CONECT O3 2 C3 CM3 CONECT O4 1 C4 CONECT H2M1 1 CM2 CONECT H2M2 1 CM2 CONECT H2M3 1 CM2 CONECT H3M1 1 CM3 CONECT H3M2 1 CM3 CONECT H3M3 1 CM3 CONECT H5M1 1 CM5 CONECT H5M2 1 CM5 CONECT H5M3 1 CM5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET UQ2 49 HETNAM UQ2 UBIQUINONE-2 FORMUL UQ2 C19 H26 O4 RESIDUE UQ5 88 CONECT C1 3 C2 C6 C1M CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C1 C5 C7 CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT C3M 4 O3 H3M1 H3M2 H3M3 CONECT C4M 4 O4 H4M1 H4M2 H4M3 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT O2 1 C2 CONECT O3 2 C3 C3M CONECT O4 2 C4 C4M CONECT O5 1 C5 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H4M3 1 C4M CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET UQ5 88 HETNAM UQ5 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA HETNAM 2 UQ5 -2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE FORMUL UQ5 C34 H50 O4 RESIDUE UQ6 103 CONECT C1 3 C1M C2 C6 CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C1 C5 C7 CONECT O3 2 C3 C3M CONECT C3M 4 O3 H3M1 H3M2 H3M3 CONECT O4 2 C4 C4M CONECT C4M 4 O4 H4M1 H4M2 H4M3 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H4M3 1 C4M CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET UQ6 103 HETNAM UQ6 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22 HETNAM 2 UQ6 -HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL FORMUL UQ6 C39 H60 O4 RESIDUE UQ7 114 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 C1 C5 C7 CONECT CM2 4 O2 HM21 HM22 HM23 CONECT CM3 4 O3 HM31 HM32 HM33 CONECT CM5 4 C5 HM51 HM52 HM53 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT O1 1 C1 CONECT O2 2 C2 CM2 CONECT O3 2 C3 CM3 CONECT O4 1 C4 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 H411 H412 H413 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET UQ7 114 HETNAM UQ7 UBIQUINONE-7 FORMUL UQ7 C44 H66 O4 RESIDUE UR2 77 CONECT C1 3 C2 C6 O4P CONECT C10 3 C9 O11 O12 CONECT C13 3 N15 N8 O14 CONECT C16 4 C17 C22 N15 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 O20 O21 CONECT C2 3 C1 C3 H2 CONECT C22 3 C16 N24 O23 CONECT C25 4 N24 H251 H252 H253 CONECT C26 4 C27 N24 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C34 H29 CONECT C3 3 C2 C4 H3 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N8 H71 H72 CONECT C9 4 C10 N8 H91 H92 CONECT N15 3 C13 C16 HN5 CONECT N24 3 C22 C25 C26 CONECT N8 3 C13 C7 C9 CONECT O11 2 C10 HO1 CONECT O12 1 C10 CONECT O14 1 C13 CONECT O1P 1 P CONECT O20 1 C19 CONECT O21 2 C19 HO2 CONECT O23 1 C22 CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 C1 P CONECT P 4 O1P O2P O3P O4P CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H2 1 C2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN5 1 N15 CONECT HO1 1 O11 CONECT HO2 1 O21 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET UR2 77 HETNAM UR2 4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY-BENZYL)-UREIDO]-4- HETNAM 2 UR2 [(3-CYCLOHEXYL-PROPYL)-METHYL-CARBAMOYL]BUTYRIC ACID FORMUL UR2 C25 H38 N3 O10 P1 RESIDUE UR3 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C3U C4 CONECT C3U 4 N3 H3U1 H3U2 H3U3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H3U1 1 C3U CONECT H3U2 1 C3U CONECT H3U3 1 C3U CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET UR3 37 HETNAM UR3 3-METHYLURIDINE-5'-MONOPHOSHATE FORMUL UR3 C10 H15 N2 O9 P1 RESIDUE URA 12 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET URA 12 HETNAM URA URACIL FORMUL URA C4 H4 N2 O2 RESIDUE URC 16 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O11 CONECT C6 3 N1 C5 O13 CONECT N3 3 C2 C4 HN3 CONECT O11 1 C2 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N9 3 C4 C8 HN9 CONECT O13 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 O24 CONECT O24 1 C8 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN9 1 N9 CONECT HN7 1 N7 END HET URC 16 HETSYN URC 7,9-DIHYDRO-1H-PURINE-2,6,8(3H)-TRIONE HETNAM URC URIC ACID FORMUL URC C5 H4 N4 O3 RESIDUE URD 30 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO5' 1 O5' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET URD 30 HETSYN URD 3-DEAZAURIDINE HETNAM URD 1-((2R,3R,4S,5R)-TETRAHYDRO-3,4-DIHYDROXY-5-(HYDROXYMET HETNAM 2 URD HYL)FURAN-2-YL)PYRIDINE-2,4(1H,3H)-DIONE FORMUL URD C10 H13 N1 O6 RESIDUE URE 8 CONECT C 3 O N1 N2 CONECT O 1 C CONECT N1 3 C HN11 HN12 CONECT N2 3 C HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET URE 8 HETNAM URE UREA FORMUL URE C1 H4 N2 O1 RESIDUE URF 12 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 F5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT F5 1 C5 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 END HET URF 12 HETNAM URF 5-FLUOROURACIL FORMUL URF C4 H3 F1 N2 O2 RESIDUE URI 29 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET URI 29 HETNAM URI URIDINE FORMUL URI C9 H12 N2 O6 RESIDUE URN 16 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 HN51 HN52 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT HN3 1 N3 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 END HET URN 16 HETSYN URN 5,6-DIAMINOURACIL HETNAM URN 5,6-DIAMINOPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL URN C4 H6 N4 O2 RESIDUE URO 16 CONECT OAA 1 CAI CONECT CAI 3 OAA OAB CAC CONECT OAB 2 CAI HAB CONECT CAC 3 CAI CAD HAC CONECT CAD 3 CAC CAJ HAD CONECT CAJ 3 CAD CAF NAG CONECT CAF 3 CAJ NAH HAF CONECT NAH 3 CAF CAE HAH CONECT CAE 3 NAH NAG HAE CONECT NAG 2 CAJ CAE CONECT HAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 NAH CONECT HAE 1 CAE END HET URO 16 HETNAM URO (2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID FORMUL URO C6 H6 N2 O2 RESIDUE URP 17 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 HN31 HN32 CONECT N1 3 C2 C6 HN1 CONECT C6 4 N1 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 O42 O41 CONECT O42 2 C4 H42 CONECT O41 1 C4 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H42 1 O42 END HET URP 17 HETSYN URP N-CARBAMYL-BETA-ALANINE, BETA-UREIDOPROPIONATE HETNAM URP N-(AMINOCARBONYL)-BETA-ALANINE FORMUL URP C4 H8 N2 O3 RESIDUE URS 18 CONECT N1 3 C3 C7 H1N CONECT N2 3 C7 H2N2 H1N2 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 N2 S1 CONECT S1 1 C7 CONECT H1N 1 N1 CONECT H2N2 1 N2 CONECT H1N2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET URS 18 HETNAM URS N-PHENYLTHIOUREA FORMUL URS C7 H8 N2 S1 RESIDUE US1 33 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' S H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S 2 C3' HS CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS 1 S END HET US1 33 HETNAM US1 2'-DEOXY-3'-THIOURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL US1 C9 H13 N2 O7 P1 S1 RESIDUE USQ 63 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' S H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT S 4 C6' O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S HXT CONECT O3S 1 S CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HXT 1 O2S END HET USQ 63 HETNAM USQ SULFOQUINOVOSE-URIDINE-C1,5'-DIPHOSPHATE FORMUL USQ C15 H24 N2 O19 P2 S1 RESIDUE UTP 44 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG H1G CONECT O2G 1 PG CONECT O3G 2 PG H3G CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N1 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT H2A 1 O2A CONECT H1B 1 O1B CONECT H1G 1 O1G CONECT H3G 1 O3G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 END HET UTP 44 HETNAM UTP URIDINE 5'-TRIPHOSPHATE FORMUL UTP C9 H15 N2 O15 P3 RESIDUE UVC 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' V CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' V CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT O1V 2 V HOV1 CONECT O2V 1 V CONECT O3V 2 V HOV3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT HOV1 1 O1V CONECT HOV3 1 O3V END HET UVC 33 HETNAM UVC URIDINE-2',3'-VANADATE FORMUL UVC C9 H12 N2 O9 V1 RESIDUE UVW 13 CONECT C1 3 O1 C1M O2 CONECT O1 1 C1 CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT O2 2 C1 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET UVW 13 HETNAM UVW ACETYLPHOSPHATE FORMUL UVW C2 H5 O5 P1 RESIDUE UZ9 86 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 O1 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT NZ 3 CE C24 HZ CONECT C24 3 NZ O2 C23 CONECT O2 1 C24 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C20 H221 H222 CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C13 4 C17 C12 C18 C14 CONECT C12 4 C13 C11 H121 H122 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C16 C14 H151 H152 CONECT C8 4 C14 C7 C9 H8 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C9 4 C8 C11 C10 H9 CONECT C11 4 C12 C9 H111 H112 CONECT C10 4 C1 C5 C9 C19 CONECT C19 4 C10 H191 H192 H193 CONECT O1 1 C3 CONECT C 3 CA O OXT CONECT O 2 C H CONECT OXT 1 C CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HZ 1 NZ CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H 1 O END HET UZ9 86 HETNAM UZ9 (2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3-OXO HETNAM 2 UZ9 HEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANO HETNAM 3 UZ9 YL}AMINO)HEXANOIC ACID FORMUL UZ9 C30 H50 N2 O4 RESIDUE V 1 END HET V 1 HETNAM V VANADIUM ION FORMUL V V1 3+ RESIDUE V12 49 CONECT OAC 1 CAV CONECT CAV 3 OAC NAO NBD CONECT NAO 2 CAV CAT CONECT CAT 3 NAO NAA CAF CONECT NAA 3 CAT HAA1 HAA2 CONECT CAF 3 CAT CAG HAF CONECT CAG 3 CAF NBD HAG CONECT NBD 3 CAV CAG CBC CONECT CBC 4 NBD OAS CBA HBC CONECT OAS 2 CBC CB0 CONECT CBA 4 CBC OAE CAZ HBA CONECT OAE 2 CBA HAE CONECT CAZ 4 CBA OAD CB0 HAZ CONECT OAD 2 CAZ HAD CONECT CB0 4 OAS CAZ CAN HB0 CONECT CAN 4 CB0 NAQ HAN1 HAN2 CONECT NAQ 3 CAN CAU HAQ CONECT CAU 3 NAQ OAB CAL CONECT OAB 1 CAU CONECT CAL 4 CAU CA0 HAL1 HAL2 CONECT CA0 3 CAL NAR NAP CONECT NAR 2 CA0 CAY CONECT CAY 3 NAR CAK CAX CONECT CAK 3 CAY CAI HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAX HAJ CONECT CAX 3 CAY CAJ NAP CONECT NAP 3 CA0 CAX HAP CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HBC 1 CBC CONECT HBA 1 CBA CONECT HB0 1 CB0 CONECT HAE 1 OAE CONECT HAZ 1 CAZ CONECT HAD 1 OAD CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ 1 NAQ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAP 1 NAP CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET V12 49 HETNAM V12 5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE FORMUL V12 C18 H20 N6 O5 RESIDUE V25 35 CONECT CAA 4 CAL HAA1 HAA2 HAA3 CONECT CAL 4 CAA OAM HAL1 HAL2 CONECT OAM 2 CAL CAN CONECT CAN 3 OAM OAE CAS CONECT OAE 1 CAN CONECT CAS 3 CAN NAV CAR CONECT NAV 3 CAS CAB CAU CONECT CAB 4 NAV HAB1 HAB2 HAB3 CONECT CAU 3 NAV CAQ CAT CONECT CAQ 3 CAU CL1 CAP CONECT CL1 1 CAQ CONECT CAP 3 CAQ CL2 CAJ CONECT CL2 1 CAP CONECT CAJ 3 CAP CAK HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAT 3 CAU CAK CAR CONECT CAR 3 CAS CAT CAO CONECT CAO 3 CAR CAH CAI CONECT CAH 2 CAO NAC CONECT NAC 1 CAH CONECT CAI 3 CAO NAD HAI CONECT NAD 3 CAI HAD1 HAD2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAD1 1 NAD CONECT HAD2 1 NAD END HET V25 35 HETNAM V25 ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-met HETNAM 2 V25 hyl-1H-indole-2-carboxylate FORMUL V25 C15 H13 Cl2 N3 O2 RESIDUE V35 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N B H8 CONECT C9 4 C H91 H92 H93 CONECT C 3 C9 N O CONECT N 3 C8 C HN CONECT O 1 C CONECT O1B 2 B HOB1 CONECT O2B 2 B HOB2 CONECT O3B 2 B HOB3 CONECT B 4 C8 O1B O2B O3B CONECT CL4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN 1 N CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET V35 31 HETSYN V35 D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID HETNAM V35 D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID FORMUL V35 C10 H14 B1 Cl1 N1 O4 1- RESIDUE V36 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N B H8 CONECT C9 4 C H91 H92 H93 CONECT C 3 C9 N O CONECT N 3 C8 C HN CONECT O 1 C CONECT O1B 2 B HOB1 CONECT O2B 2 B HOB2 CONECT O3B 2 B HOB3 CONECT B 4 C8 O1B O2B O3B CONECT CL4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN 1 N CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET V36 31 HETSYN V36 L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID HETNAM V36 L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID FORMUL V36 C10 H14 B1 Cl1 N1 O4 1- RESIDUE V4O 16 CONECT V1 4 O0 O1 O3 O9 CONECT O0 1 V1 CONECT O1 1 V1 CONECT V2 4 O2 O3 O4 O6 CONECT O2 1 V2 CONECT O3 2 V1 V2 CONECT O4 1 V2 CONECT V3 4 O5 O6 O7 O8 CONECT O5 1 V3 CONECT O6 2 V2 V3 CONECT O7 1 V3 CONECT V4 4 O8 O9 O10 O11 CONECT O8 2 V3 V4 CONECT O9 2 V1 V4 CONECT O10 1 V4 CONECT O11 1 V4 END HET V4O 16 HETNAM V4O CYCLO-TETRAMETAVANADATE FORMUL V4O O12 V4 4- RESIDUE V5X 87 CONECT CBI 4 CBJ HBI1 HBI2 HBI3 CONECT CBJ 3 CBI NBQ CBK CONECT NBQ 3 CBJ CBR HBQ CONECT CBR 3 NBQ CBS CBL CONECT CBS 3 CBR CBT HBS CONECT CBT 3 CBS CBN HBT CONECT CBN 3 CBT OBO CBM CONECT OBO 2 CBN CBP CONECT CBP 4 OBO HBP1 HBP2 HBP3 CONECT CBM 3 CBN CBL HBM CONECT CBL 3 CBR CBM CBK CONECT CBK 3 CBJ CBL CBH CONECT CBH 4 CBK CBF HBH1 HBH2 CONECT CBF 3 CBH OBG N CONECT OBG 1 CBF CONECT N 3 CBF CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CAV HBC1 HBC2 CONECT CAV 4 CB CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 3 CAY OBE NBA CONECT OBE 1 CAZ CONECT NBA 3 CAZ OBB HBA CONECT OBB 2 NBA HBB CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAQ HAR CONECT CAQ 4 NAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAL HAP1 HAP2 CONECT CAL 3 CAP CAM CAG CONECT CAM 3 CAL CAN CAI CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAK HAO CONECT CAK 3 CAO CAJ HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAM CAJ NAH CONECT NAH 3 CAI CAG HAH CONECT CAG 3 CAL NAH CAF CONECT CAF 3 CAG CAE CAC CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAA HAD CONECT CAA 3 CAD CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAF CAB HAC CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBI3 1 CBI CONECT HBQ 1 NBQ CONECT HBS 1 CBS CONECT HBT 1 CBT CONECT HBM 1 CBM CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBP3 1 CBP CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBA 1 NBA CONECT HBB 1 OBB CONECT HAR 1 NAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAH 1 NAH CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAA 1 CAA CONECT HAB 1 CAB END HET V5X 87 HETNAM V5X (2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL HETNAM 2 V5X )ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OC HETNAM 3 V5X TANEDIAMIDE FORMUL V5X C36 H41 N5 O5 RESIDUE V7O 26 CONECT V1 4 O1 O2 O3 O4 CONECT V2 3 O4 O5 O6 CONECT V3 4 O4 O7 O8 O9 CONECT V4 4 O9 O10 O11 O12 CONECT V5 3 O12 O13 O14 CONECT V6 3 O14 O15 O16 CONECT V7 4 O14 O17 O18 O19 CONECT O1 1 V1 CONECT O2 1 V1 CONECT O3 1 V1 CONECT O4 3 V1 V2 V3 CONECT O5 1 V2 CONECT O6 1 V2 CONECT O7 1 V3 CONECT O8 1 V3 CONECT O9 2 V3 V4 CONECT O10 1 V4 CONECT O11 1 V4 CONECT O12 2 V4 V5 CONECT O13 1 V5 CONECT O14 3 V5 V6 V7 CONECT O15 1 V6 CONECT O16 1 V6 CONECT O17 1 V7 CONECT O18 1 V7 CONECT O19 1 V7 END HET V7O 26 HETNAM V7O META VANADATE FORMUL V7O O19 V7 RESIDUE VA 60 CONECT O21 1 C20 CONECT C20 3 O21 C22 O19 CONECT C22 4 C20 H221 H222 H223 CONECT O19 2 C20 C1 CONECT C1 4 O19 C2 H11A H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET VA 60 HETNAM VA (Z)-OCTADEC-11-ENYL ACETATE FORMUL VA C20 H38 O2 RESIDUE VA1 28 CONECT O24 1 C23 CONECT C23 3 O24 N22 H23 CONECT N22 3 C23 C17 C12 CONECT C17 3 N22 O18 H17 CONECT O18 1 C17 CONECT C12 4 N22 C14 H121 H122 CONECT C14 3 C12 C13 C15 CONECT C13 3 C14 C10 H13 CONECT C10 3 C13 C9 C11 CONECT C9 3 C10 C8 H9 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C10 C16 S19 CONECT S19 2 C11 C8 CONECT C8 3 C9 S19 B7 CONECT B7 3 C8 O20 O21 CONECT O20 2 B7 HO20 CONECT O21 2 B7 HO21 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO20 1 O20 CONECT HO21 1 O21 END HET VA1 28 HETSYN VA1 5-DIFORMYLAMINOMETHYL-BENZO[B]THIOPHEN-2-BORONIC ACID HETNAM VA1 {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC AC HETNAM 2 VA1 ID FORMUL VA1 C11 H10 B1 N1 O4 S1 RESIDUE VA3 11 CONECT V1 3 O0 O3 O9 CONECT O0 1 V1 CONECT V2 4 O2 O3 O4 O6 CONECT O2 1 V2 CONECT O3 2 V1 V2 CONECT O4 1 V2 CONECT V3 3 O6 O7 O8 CONECT O6 2 V2 V3 CONECT O7 1 V3 CONECT O9 1 V1 CONECT O8 1 V3 END HET VA3 11 HETNAM VA3 TRIVANADATE FORMUL VA3 O8 V3 1- RESIDUE VAA 54 CONECT N 3 CA HN2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O N3S CONECT O 1 C CONECT S 4 O1S O2S N3S N5' CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 C S HNS3 CONECT N5' 3 S C5' HN'5 CONECT C5' 4 N5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HT'3 CONECT HN2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HNS3 1 N3S CONECT HN'5 1 N5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HT'3 1 O3' END HET VAA 54 HETNAM VAA N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE FORMUL VAA C15 H24 N8 O6 S1 RESIDUE VAC 88 CONECT C1 4 O2 C3 C4 H1 CONECT O2 2 C1 HO2 CONECT C3 4 C1 C9 H31 H32 CONECT C4 4 C1 C6 H41 H42 CONECT C6 4 C4 C12 C13 H6 CONECT C9 4 C3 C30 C31 H9 CONECT C12 4 C6 C16 H121 H122 CONECT C13 3 C6 O15 N19 CONECT O15 1 C13 CONECT C16 3 C12 C55 C59 CONECT N19 3 C13 C20 HN19 CONECT C20 4 N19 C21 C23 H20 CONECT C21 4 C20 O22 C26 H21 CONECT O22 2 C21 HO22 CONECT C23 3 C20 C25 C40 CONECT C25 3 C23 C26 C37 CONECT C26 4 C21 C25 H261 H262 CONECT C30 3 C9 O36 N86 CONECT C31 4 C9 C33 H311 H312 CONECT C33 3 C31 C45 C49 CONECT O36 1 C30 CONECT C37 3 C25 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C23 C39 H40 CONECT C45 3 C33 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C33 C48 H49 CONECT C55 3 C16 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C16 C58 H59 CONECT C68 4 C69 C76 H681 H682 CONECT C69 4 C68 O70 C71 H69 CONECT O70 2 C69 HO70 CONECT C71 4 C69 C73 N86 H71 CONECT C73 3 C71 C76 C77 CONECT C76 3 C68 C73 C80 CONECT C77 3 C73 C78 H77 CONECT C78 3 C77 C79 H78 CONECT C79 3 C78 C80 H79 CONECT C80 3 C76 C79 H80 CONECT N86 3 C30 C71 HN86 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO22 1 O22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H69 1 C69 CONECT HO70 1 O70 CONECT H71 1 C71 CONECT H77 1 C77 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H80 1 C80 CONECT HN86 1 N86 END HET VAC 88 HETNAM VAC N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDR HETNAM 2 VAC OXY-1,7-HEPTANDIAMIDE FORMUL VAC C39 H42 N2 O5 RESIDUE VAD 18 CONECT CA 4 CB C OE HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OE 2 CA HOE CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT CONECT HOE 1 OE END HET VAD 18 HETNAM VAD DEAMINOHYDROXYVALINE FORMUL VAD C5 H10 O3 RESIDUE VAF 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CF HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CF 3 CA CJ O CONECT CJ 4 CF HJ1 HJ2 HJ3 CONECT O 1 CF CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HJ3 1 CJ END HET VAF 21 HETNAM VAF METHYLVALINE FORMUL VAF C6 H13 N1 O1 RESIDUE VAG 133 CONECT C1 4 N2 H11A H12 H13 CONECT N2 4 C1 C3 HN21 HN22 CONECT C3 4 N2 C6 C4 H3 CONECT C6 4 C3 C7 H61A H62A CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT N10 3 C4 C11 HN0 CONECT C11 4 N10 C14 C12 H11 CONECT C14 4 C11 O15 C16 H14 CONECT O15 2 C14 HO5 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 H17 CONECT C19 3 C17 CL2 C21 CONECT CL2 1 C19 CONECT C21 3 C19 O22 C20 CONECT O22 2 C21 C40 CONECT C20 3 C21 C18 H20 CONECT C18 3 C16 C20 H18 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT N24 3 C12 C25 HN4 CONECT C25 4 N24 C28 C26 H25 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 HN11 HN12 CONECT C26 3 C25 O27 N32 CONECT O27 1 C26 CONECT N32 3 C26 C33 HN3 CONECT C33 4 N32 C36 C34 H33 CONECT C36 3 C33 C38 C37 CONECT C38 3 C36 C40 H38 CONECT C40 3 O22 C38 C41 CONECT C41 3 C40 O42 C39 CONECT O42 2 C41 H42 CONECT C39 3 C41 C37 O66 CONECT C37 3 C36 C39 H37 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT N43 3 C34 C44 HN43 CONECT C44 4 N43 C47 C45 H44 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 H48 CONECT C50 3 C48 C52 C73 CONECT C52 3 C50 O53 C51 CONECT O53 2 C52 HO3 CONECT C51 3 C52 C49 H51 CONECT C49 3 C47 C51 H49 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT N54 3 C45 C55 HN5 CONECT C55 4 N54 C58 C56 H55 CONECT C58 4 C55 O59 C60 H58 CONECT O59 2 C58 HO9 CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 H61 CONECT C63 3 C61 C65 H63 CONECT C65 3 C63 O66 C64 CONECT O66 2 C39 C65 CONECT C64 3 C65 CL6 C62 CONECT CL6 1 C64 CONECT C62 3 C60 C64 H62 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT N68 3 C56 C69 HN8 CONECT C69 4 N68 C72 C70 H69 CONECT C72 3 C69 C73 C74 CONECT C73 3 C50 C72 C75 CONECT C75 3 C73 O79 C76 CONECT O79 2 C75 HO7 CONECT C76 3 C75 C77 H76 CONECT C77 3 C76 O78 C74 CONECT O78 2 C77 HO8 CONECT C74 3 C72 C77 H74 CONECT C70 3 C69 O71 O80 CONECT O71 1 C70 CONECT O80 2 C70 HO0 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H61A 1 C6 CONECT H62A 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN0 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HO5 1 O15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H18 1 C18 CONECT HN4 1 N24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN11 1 N31 CONECT HN12 1 N31 CONECT HN3 1 N32 CONECT H33 1 C33 CONECT H38 1 C38 CONECT H42 1 O42 CONECT H37 1 C37 CONECT HN43 1 N43 CONECT H44 1 C44 CONECT H48 1 C48 CONECT HO3 1 O53 CONECT H51 1 C51 CONECT H49 1 C49 CONECT HN5 1 N54 CONECT H55 1 C55 CONECT H58 1 C58 CONECT HO9 1 O59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H62 1 C62 CONECT HN8 1 N68 CONECT H69 1 C69 CONECT HO7 1 O79 CONECT H76 1 C76 CONECT HO8 1 O78 CONECT H74 1 C74 CONECT HO0 1 O80 END HET VAG 133 HETNAM VAG VANCOMYCIN AGLYCON FORMUL VAG C53 H53 Cl2 N8 O17 1+ RESIDUE VAL 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET VAL 19 HETNAM VAL VALINE FORMUL VAL C5 H11 N1 O2 RESIDUE VAM 48 CONECT O10 2 C12 H10 CONECT C12 4 O10 C11 H121 H122 CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 C7 CONECT C7 4 O11 O7 C8 H7 CONECT O7 2 C7 CM CONECT CM 4 O7 HMC1 HMC2 HMC3 CONECT C10 4 C11 O9 C9 HA CONECT O9 2 C10 C70 CONECT C9 4 C10 C8 O1 H9 CONECT C8 4 C7 C9 O8 H8 CONECT O8 2 C8 HB CONECT O1 2 C9 H1 CONECT O6 2 C5 H6 CONECT C2 4 O2 C3 H2C1 H2C2 CONECT O2 2 C2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C70 CONECT C4 4 C3 C5 S10 H4 CONECT C5 4 O6 C4 C6 H5 CONECT C6 4 C5 C70 O5 HD CONECT C70 4 O9 O3 C6 H70 CONECT O5 2 C6 HE CONECT S10 2 C4 HC CONECT H10 1 O10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT HA 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H9 1 C9 CONECT H70 1 C70 CONECT H1 1 O1 CONECT HB 1 O8 CONECT H6 1 O6 CONECT H5 1 C5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HC 1 S10 CONECT HD 1 C6 CONECT HE 1 O5 END HET VAM 48 HETNAM VAM METHYL O-BETA-D-GLUCOPYRANOSYL- (1,4)-O-BETA- FORMUL VAM C13 H24 O10 S1 RESIDUE VAN 178 CONECT C1 4 N2 H11A H12 H13 CONECT N2 4 C1 C3 HN21 HN22 CONECT C3 4 N2 C6 C4 H3 CONECT C6 4 C3 C7 H61A H62A CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT N10 3 C4 C11 HN0 CONECT C11 4 N10 C14 C12 H11 CONECT C14 4 C11 O15 C16 H14 CONECT O15 2 C14 HO5 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 H17 CONECT C19 3 C17 CL2 C21 CONECT CL2 1 C19 CONECT C21 3 C19 O22 C20 CONECT O22 2 C21 C40 CONECT C20 3 C21 C18 H20 CONECT C18 3 C16 C20 H18 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT N24 3 C12 C25 HN4 CONECT C25 4 N24 C28 C26 H25 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 HN11 HN12 CONECT C26 3 C25 O27 N32 CONECT O27 1 C26 CONECT N32 3 C26 C33 HN3 CONECT C33 4 N32 C36 C34 H33 CONECT C36 3 C33 C38 C37 CONECT C38 3 C36 C40 H38 CONECT C40 3 O22 C38 C41 CONECT C41 3 C40 O42 C39 CONECT O42 2 C41 C1' CONECT C39 3 C41 C37 O66 CONECT C37 3 C36 C39 H37 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT N43 3 C34 C44 HN43 CONECT C44 4 N43 C47 C45 H44 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 H48 CONECT C50 3 C48 C52 C73 CONECT C52 3 C50 O53 C51 CONECT O53 2 C52 HO3 CONECT C51 3 C52 C49 H51 CONECT C49 3 C47 C51 H49 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT N54 3 C45 C55 HN5 CONECT C55 4 N54 C58 C56 H55 CONECT C58 4 C55 O59 C60 H58 CONECT O59 2 C58 HO9 CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 H61 CONECT C63 3 C61 C65 H63 CONECT C65 3 C63 O66 C64 CONECT O66 2 C39 C65 CONECT C64 3 C65 CL6 C62 CONECT CL6 1 C64 CONECT C62 3 C60 C64 H62 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT N68 3 C56 C69 HN8 CONECT C69 4 N68 C72 C70 H69 CONECT C72 3 C69 C73 C74 CONECT C73 3 C50 C72 C75 CONECT C75 3 C73 O79 C76 CONECT O79 2 C75 HO7 CONECT C76 3 C75 C77 H76 CONECT C77 3 C76 O78 C74 CONECT O78 2 C77 HO8 CONECT C74 3 C72 C77 H74 CONECT C70 3 C69 O71 O80 CONECT O71 1 C70 CONECT O80 2 C70 HO0 CONECT C1' 4 O42 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' C1B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT C1B 4 O2' C2B O5B H1B CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B N3' C3M C4B CONECT N3' 4 C3B HN31 HN32 HN33 CONECT C3M 4 C3B H3M1 H3M2 H3M3 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B HO4A CONECT C5B 4 C4B O5B C5M H5B CONECT O5B 2 C1B C5B CONECT C5M 4 C5B H5M1 H5M2 H5M3 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H61A 1 C6 CONECT H62A 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN0 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HO5 1 O15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H18 1 C18 CONECT HN4 1 N24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN11 1 N31 CONECT HN12 1 N31 CONECT HN3 1 N32 CONECT H33 1 C33 CONECT H38 1 C38 CONECT H37 1 C37 CONECT HN43 1 N43 CONECT H44 1 C44 CONECT H48 1 C48 CONECT HO3 1 O53 CONECT H51 1 C51 CONECT H49 1 C49 CONECT HN5 1 N54 CONECT H55 1 C55 CONECT H58 1 C58 CONECT HO9 1 O59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H62 1 C62 CONECT HN8 1 N68 CONECT H69 1 C69 CONECT HO7 1 O79 CONECT H76 1 C76 CONECT HO8 1 O78 CONECT H74 1 C74 CONECT HO0 1 O80 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' CONECT H1B 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT HN31 1 N3' CONECT HN32 1 N3' CONECT HN33 1 N3' CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4B 1 C4B CONECT HO4A 1 O4B CONECT H5B 1 C5B CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M END HET VAN 178 HETNAM VAN VANCOMYCIN FORMUL VAN C66 H77 Cl2 N9 O24 2+ RESIDUE VAS 19 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C C1' H2 CONECT C 3 C2 O H CONECT O 1 C CONECT C1' 4 C2 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H 1 C CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET VAS 19 HETNAM VAS 2,3-DIMETHYL-BUTYRALDEHYDE FORMUL VAS C6 H12 O1 RESIDUE VAX 202 CONECT C1 4 N2 H11A H12 H13 CONECT N2 4 C1 C3 HN21 HN22 CONECT C3 4 N2 C6 C4 H3 CONECT C6 4 C3 C7 H61A H62A CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81A H82 H83A CONECT C9 4 C7 H91 H92 H93 CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT N10 3 C4 C11 HN0 CONECT C11 4 N10 C14 C12 H11 CONECT C14 4 C11 O15 C16 H14 CONECT O15 2 C14 HO5 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 H17 CONECT C19 3 C17 CL2 C21 CONECT CL2 1 C19 CONECT C21 3 C19 O22 C20 CONECT O22 2 C21 C40 CONECT C20 3 C21 C18 H20 CONECT C18 3 C16 C20 H18 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT N24 3 C12 C25 HN4 CONECT C25 4 N24 C28 C26 H25 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 HN11 HN12 CONECT C26 3 C25 O27 N32 CONECT O27 1 C26 CONECT N32 3 C26 C33 HN2 CONECT C33 4 N32 C36 C34 H33 CONECT C36 3 C33 C38 C37 CONECT C38 3 C36 C40 H38 CONECT C40 3 O22 C38 C41 CONECT C41 3 C40 O42 C39 CONECT O42 2 C41 C1' CONECT C39 3 C41 C37 O66 CONECT C37 3 C36 C39 H37 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT N43 3 C34 C44 HN3 CONECT C44 4 N43 C47 C45 H44 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 H48 CONECT C50 3 C48 C52 C73 CONECT C52 3 C50 O53 C51 CONECT O53 2 C52 HO3 CONECT C51 3 C52 C49 H51 CONECT C49 3 C47 C51 H49 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT N54 3 C45 C55 HN5 CONECT C55 4 N54 C58 C56 H55 CONECT C58 4 C55 O59 C60 H58 CONECT O59 2 C58 C81 CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 H61 CONECT C63 3 C61 C65 H63 CONECT C65 3 C63 O66 C64 CONECT O66 2 C39 C65 CONECT C64 3 C65 CL6 C62 CONECT CL6 1 C64 CONECT C62 3 C60 C64 H62 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT N68 3 C56 C69 HN8 CONECT C69 4 N68 C72 C70 H69 CONECT C72 3 C69 C73 C74 CONECT C73 3 C50 C72 C75 CONECT C75 3 C73 O79 C76 CONECT O79 2 C75 HO7 CONECT C76 3 C75 C77 H76 CONECT C77 3 C76 O78 C74 CONECT O78 2 C77 HO8 CONECT C74 3 C72 C77 H74 CONECT C70 3 C69 O71 O80 CONECT O71 1 C70 CONECT O80 2 C70 HO0 CONECT C81 4 O59 O82 C90 H81 CONECT O82 2 C81 C83 CONECT C83 4 O82 C84 C85 H83 CONECT C84 4 C83 H841 H842 H843 CONECT C85 4 C83 O86 C87 H85 CONECT O86 2 C85 HO6 CONECT C87 4 C85 N88 C89 C90 CONECT N88 4 C87 HN81 HN82 HN83 CONECT C89 4 C87 H891 H892 H893 CONECT C90 4 C81 C87 H901 H902 CONECT C1' 4 O42 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' C1B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT C1B 4 O2' C2B O5B H1B CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B N3' C3M C4B CONECT N3' 4 C3B HN31 HN32 HN33 CONECT C3M 4 C3B H3M1 H3M2 H3M3 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B HO4A CONECT C5B 4 C4B O5B C5M H5B CONECT O5B 2 C1B C5B CONECT C5M 4 C5B H5M1 H5M2 H5M3 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H61A 1 C6 CONECT H62A 1 C6 CONECT H7 1 C7 CONECT H81A 1 C8 CONECT H82 1 C8 CONECT H83A 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN0 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HO5 1 O15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H18 1 C18 CONECT HN4 1 N24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN11 1 N31 CONECT HN12 1 N31 CONECT HN2 1 N32 CONECT H33 1 C33 CONECT H38 1 C38 CONECT H37 1 C37 CONECT HN3 1 N43 CONECT H44 1 C44 CONECT H48 1 C48 CONECT HO3 1 O53 CONECT H51 1 C51 CONECT H49 1 C49 CONECT HN5 1 N54 CONECT H55 1 C55 CONECT H58 1 C58 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H62 1 C62 CONECT HN8 1 N68 CONECT H69 1 C69 CONECT HO7 1 O79 CONECT H76 1 C76 CONECT HO8 1 O78 CONECT H74 1 C74 CONECT HO0 1 O80 CONECT H81 1 C81 CONECT H83 1 C83 CONECT H841 1 C84 CONECT H842 1 C84 CONECT H843 1 C84 CONECT H85 1 C85 CONECT HO6 1 O86 CONECT HN81 1 N88 CONECT HN82 1 N88 CONECT HN83 1 N88 CONECT H891 1 C89 CONECT H892 1 C89 CONECT H893 1 C89 CONECT H901 1 C90 CONECT H902 1 C90 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' CONECT H1B 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT HN31 1 N3' CONECT HN32 1 N3' CONECT HN33 1 N3' CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4B 1 C4B CONECT HO4A 1 O4B CONECT H5B 1 C5B CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M END HET VAX 202 HETNAM VAX 4-EPI-VANCOSAMINYL DERIVATIVE OF VANCOMYCIN FORMUL VAX C73 H91 Cl2 N10 O26 3+ RESIDUE VCA 54 CONECT O2 2 C1 HO2 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET VCA 54 HETSYN VCA (11E)-OCTADEC-11-ENOIC ACID HETNAM VCA VACCENIC ACID FORMUL VCA C18 H34 O2 RESIDUE VD1 61 CONECT O2 2 C3 HO2 CONECT C3 4 O2 C2 C4 H3 CONECT C2 3 C3 C28 C1 CONECT C28 3 C2 H281 H282 CONECT C1 4 C2 O1 C10 H1 CONECT O1 2 C1 HO1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C10 C6 CONECT C10 4 C1 C5 H101 H102 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C18 C14 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C17 4 C13 C16 C20 H17 CONECT C16 4 C15 C17 H161 H162 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET VD1 61 HETSYN VD1 1-ALPHA-HYDROXY-2-METHYLENE-19-NOR-(20S)-BISHOMOPREGNAC HETSYN 2 VD1 ALCIFEROL; 2MBISP HETNAM VD1 5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-Y HETNAM 2 VD1 LIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL FORMUL VD1 C23 H36 O2 RESIDUE VD2 76 CONECT O3 2 C25 HO3 CONECT C25 4 O3 C27 C26 C24 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C20 H221 H222 CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C13 4 C17 C18 C14 C12 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C16 C14 H151 H152 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 H91 H92 CONECT C8 3 C14 C9 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 C4 CONECT C10 4 C5 C1 H101 H102 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O2 C2 H3 CONECT O2 2 C3 HO2 CONECT C2 4 C3 C28 C1 H2 CONECT C28 4 C2 H281 H282 H283 CONECT C1 4 C10 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT HO3 1 O3 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H1 1 C1 CONECT HO1 1 O1 END HET VD2 76 HETSYN VD2 2-ALPHA-METHYL-19-NOR-1,25-DIHYDROXYVITAMIN D3; 2AM20R HETNAM VD2 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY HETNAM 2 VD2 DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYL-CYCLOHEXANE-1 HETNAM 3 VD2 ,3-DIOL FORMUL VD2 C27 H46 O3 RESIDUE VD3 72 CONECT O 2 C3 HO CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C7 C6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 4 C9 C11 H101 H102 CONECT C6 3 C1 C5 C19 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C9 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C6 H191 H192 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT HO 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET VD3 72 HETSYN VD3 VITAMIN D3 HETNAM VD3 (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-MET HETNAM 2 VD3 HYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDE HETNAM 3 VD3 NE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL FORMUL VD3 C27 H44 O1 RESIDUE VD4 72 CONECT O3 2 C25 HO3 CONECT C25 4 O3 C26 C27 C24 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C20 H221 H222 CONECT C20 3 C22 C21 C17 CONECT C21 4 C20 H211 H212 H213 CONECT C17 3 C20 C13 C16 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 H181 H182 H183 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 H91 H92 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 C8 H14 CONECT C8 3 C9 C14 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 C4 CONECT C10 4 C5 C1 H101 H102 CONECT C1 4 C10 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O2 C2 H3 CONECT O2 2 C3 HO2 CONECT C2 3 C1 C3 C28 CONECT C28 3 C2 H281 H282 CONECT HO3 1 O3 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H281 1 C28 CONECT H282 1 C28 END HET VD4 72 HETNAM VD4 (1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2- HETNAM 2 VD4 methylene-9,10-secoestra-5,7-diene-1,3-diol FORMUL VD4 C27 H42 O3 RESIDUE VD5 72 CONECT O2 2 C3 HO2 CONECT C3 4 O2 C2 C4 H3 CONECT C2 3 C3 C28 C1 CONECT C28 3 C2 H281 H282 CONECT C1 4 C2 O1 C10 H1 CONECT O1 2 C1 HO1 CONECT C10 4 C1 C5 H101 H102 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C12 C14 C18 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 C20 CONECT C20 3 C17 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C27 C26 O3 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O3 2 C25 HO3 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO3 1 O3 END HET VD5 72 HETNAM VD5 (1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2- HETNAM 2 VD5 methylene-9,10-secoestra-5,7-diene-1,3-diol FORMUL VD5 C27 H42 O3 RESIDUE VDM 48 CONECT O7 2 C7 H7 CONECT C7 4 O7 C5 H7C1 H7C2 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 C6 C2 N1' H1 CONECT N1' 3 C1 C1' H1' CONECT C1' 4 N1' C2' C6' HD CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HE CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT C5' 4 C6' C7' C4' H5' CONECT C7' 4 C5' O7' H7'1 H7'2 CONECT O7' 2 C7' H7' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HF CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HG CONECT H7 1 O7 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H1' 1 N1' CONECT HD 1 C1' CONECT H2' 1 C2' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HE 1 O2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H4' 1 C4' CONECT H7' 1 O7' CONECT HF 1 O4' CONECT HG 1 O3' END HET VDM 48 HETSYN VDM VALIDOXYLAMINE HETNAM VDM (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2, HETNAM 2 VDM 3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOH HETNAM 3 VDM EX-4-ENE-1,2,3-TRIOL FORMUL VDM C14 H25 N1 O8 RESIDUE VDN 66 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O3 H21 H22 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 S10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C21 CONECT S10 4 C7 O11 O12 N14 CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 C20 H131 H132 H133 CONECT N14 3 S10 C15 C19 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 C18 C20 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 N14 C18 H191 H192 CONECT C20 4 C13 N17 H201 H202 CONECT C21 3 C9 N22 N26 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 O27 CONECT C24 3 C23 N25 C28 CONECT N25 3 C24 N26 C30 CONECT N26 3 C21 N25 H26 CONECT O27 1 C23 CONECT C28 3 C24 N29 C31 CONECT N29 2 C28 C30 CONECT C30 3 N25 N29 C32 CONECT C31 4 C28 H311 H312 H313 CONECT C32 4 C30 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H26 1 N26 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET VDN 66 HETSYN VDN VARDENAFIL, LEVITRA HETNAM VDN 2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}- HETNAM 2 VDN 5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE FORMUL VDN C23 H32 N6 O4 S1 RESIDUE VDX 74 CONECT O2 2 C3 HO2 CONECT O3 2 C25 HO3 CONECT C1 4 C2 C10 O1 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 O3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 END HET VDX 74 HETSYN VDX 1,25 DIHYDROXY VITAMIN D3 HETNAM VDX 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY HETNAM 2 VDX DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXAN HETNAM 3 VDX E-1,3-DIOL FORMUL VDX C27 H44 O3 RESIDUE VDY 73 CONECT O1 2 C3 HO1 CONECT O2 2 C25 HO2 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O1 C2 C4 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 O2 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET VDY 73 HETSYN VDY 25-HYDROXYVITAMIN D3 HETNAM VDY 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY HETNAM 2 VDY DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXAN HETNAM 3 VDY OL FORMUL VDY C27 H44 O2 RESIDUE VDZ 74 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C10 H1 CONECT C2 3 C1 C28 C3 CONECT C28 3 C2 H281 H282 CONECT C3 4 C2 O2 C4 H3 CONECT O2 2 C3 HO2 CONECT C4 4 C3 C5 H41 H42 CONECT C10 4 C1 C5 H101 H102 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C18 C17 CONECT C12 4 C11 C13 H121 H122 CONECT C18 4 C13 H181 H182 H183 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 O3 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O3 2 C25 HO3 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO3 1 O3 END HET VDZ 74 HETSYN VDZ 2-METHYLENE-19-NOR-(20S)-1ALPHA,25-DIHYDROXY-VITAMIN D3 HETSYN 2 VDZ ; 2MD HETNAM VDZ 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY HETNAM 2 VDZ DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXAN HETNAM 3 VDZ E-1,3-DIOL FORMUL VDZ C27 H44 O3 RESIDUE VER 65 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA CMA CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC O C2C CONECT O 2 C1C C4B CONECT C4B 3 NB O C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C3A 3 C4A CMA C1 CONECT CMA 3 C1A C3A HMA CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT C1 4 C3A H11 H12 H13 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET VER 65 HETSYN VER VERDOHEME HETNAM VER IRON-OCTAETHYLPORPHYRIN FORMUL VER C30 H27 Fe1 N4 O3 1+ RESIDUE VG1 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 V CONECT P 4 O1 OP1 OP2 OP3 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT V 4 O6 OV1 OV2 OV3 CONECT OV1 2 V HTV CONECT OV2 1 V CONECT OV3 1 V CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT HTV 1 OV1 END HET VG1 33 HETNAM VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE FORMUL VG1 C6 H13 O12 P1 V1 RESIDUE VI 35 CONECT O23 2 C18 HO23 CONECT C18 3 O23 O22 C4 CONECT O22 1 C18 CONECT C4 3 C18 N5 C3 CONECT N5 3 C4 C6 N1 CONECT C6 3 N5 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT N1 2 N5 C2 CONECT C3 3 C4 C19 C2 CONECT C19 3 C3 O21 O20 CONECT O21 2 C19 HO21 CONECT O20 1 C19 CONECT C2 3 N1 C3 C12 CONECT C12 3 C2 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT HO23 1 O23 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO21 1 O21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET VI 35 HETNAM VI 1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID FORMUL VI C17 H12 N2 O4 RESIDUE VIA 63 CONECT C34 4 C33 H341 H342 H343 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C30 H321 H322 CONECT C30 3 C32 N29 C25 CONECT N29 2 C30 N28 CONECT N28 3 N29 C31 C24 CONECT C31 4 N28 H311 H312 H313 CONECT C24 3 N28 C23 C25 CONECT C23 3 C24 O27 N22 CONECT O27 1 C23 CONECT N22 3 C23 C21 H22 CONECT C21 3 N22 N26 C9 CONECT N26 2 C21 C25 CONECT C25 3 C30 C24 N26 CONECT C9 3 C21 C8 C4 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 S10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C9 C5 O3 CONECT O3 2 C4 C2 CONECT C2 4 O3 C1 H21 H22A CONECT C1 4 C2 H11 H12 H13 CONECT S10 4 C7 O11 O12 N14 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N14 3 S10 C19 C15 CONECT C19 4 N14 C18 H191 H192 CONECT C18 4 C19 N17 H181 H182 CONECT N17 3 C18 C20 C16 CONECT C20 4 N17 H201 H202 H203 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 N14 C16 H151 H152 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H22 1 N22 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 END HET VIA 63 HETSYN VIA SILDENAFIL, VIAGRA HETNAM VIA 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL} HETNAM 2 VIA -1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7- HETNAM 3 VIA ONE FORMUL VIA C22 H30 N6 O4 S1 RESIDUE VIB 35 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N4A 3 C4A H4A1 H4A2 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT O1 2 C7 HO1 CONECT C7 4 O1 C6 HC71 HC72 CONECT C6 4 C7 C5 HC61 HC62 CONECT C2 3 S1 N3 HC2 CONECT S1 2 C2 C5 CONECT C5 3 C6 S1 C4 CONECT C4 3 CM4 C5 N3 CONECT N3 3 C2 C4 C7A CONECT C7A 4 N3 C5A H7A1 H7A2 CONECT C4A 3 N4A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 CM2 N3A N1A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H6AC CONECT C5A 3 C7A C4A C6A CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4A1 1 N4A CONECT H4A2 1 N4A CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HO1 1 O1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC2 1 C2 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H6AC 1 C6A END HET VIB 35 HETSYN VIB THIAMIN, VITAMIN B1 HETNAM VIB 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY- HETNAM 2 VIB ETHYL)-4-METHYL-THIAZOL-3-IUM FORMUL VIB C12 H17 N4 O1 S1 1+ RESIDUE VIG 22 CONECT C1' 3 O1' O2' C1 CONECT O1' 2 C1' H1' CONECT O2' 1 C1' CONECT C1 4 C1' C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT N3 3 C3 H3N1 H3N2 CONECT H1' 1 O1' CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H3N1 1 N3 CONECT H3N2 1 N3 END HET VIG 22 HETNAM VIG 4-AMINO HEXANOIC ACID FORMUL VIG C6 H13 N1 O2 RESIDUE VII 35 CONECT C17 3 C16 C12 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 C10 CONECT C10 3 C12 O11 C9 CONECT O11 2 C10 C7 CONECT C9 3 C10 C18 C8 CONECT C18 3 C9 O22 O23 CONECT O22 1 C18 CONECT O23 2 C18 HO23 CONECT C8 3 C9 C19 C7 CONECT C19 3 C8 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 HO21 CONECT C7 3 O11 C8 C1 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HO23 1 O23 CONECT HO21 1 O21 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET VII 35 HETSYN VII 2-5-DIPHENYL-3,4-FURANDICARBOXYLIC ACID HETNAM VII 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID FORMUL VII C18 H12 O5 RESIDUE VIO 34 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE CH1 NH2 CONECT CH1 4 CZ C1 HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C1 4 CH1 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET VIO 34 HETNAM VIO N5-(1-IMINO-3-BUTENYL)-L-ORNITHINE FORMUL VIO C9 H20 N3 O2 1+ RESIDUE VIR 73 CONECT C1 3 C2 C37 N5 CONECT C10 3 C13 N9 O11 CONECT C12 3 C8 O11 H12 CONECT C13 4 C10 C14 H131 H132 CONECT C14 3 C13 C16 O15 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C19 O18 H17 CONECT C19 3 C17 C20 H19 CONECT C2 3 C1 C3 HC2 CONECT C20 3 C19 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 N25 H241 H242 CONECT C26 3 C28 N25 O27 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C3 4 C2 C4 HC31 HC32 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 C33 O36 H32 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 H351 H352 H353 CONECT C37 3 C1 O36 O38 CONECT C4 4 C3 N5 HC41 HC42 CONECT C6 3 C8 N5 O7 CONECT C8 3 C12 C6 N9 CONECT N25 3 C24 C26 H25 CONECT N5 3 C1 C4 C6 CONECT N9 2 C10 C8 CONECT O11 2 C10 C12 CONECT O15 1 C14 CONECT O18 2 C17 H18' CONECT O27 1 C26 CONECT O36 2 C32 C37 CONECT O38 1 C37 CONECT O7 1 C6 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HC2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT H25 1 N25 CONECT H18' 1 O18 END HET VIR 73 HETNAM VIR VIRGINIAMYCIN M1 FORMUL VIR C28 H35 N3 O7 RESIDUE VIT 81 CONECT C1 4 C23 HC11 HC12 HC13 CONECT C2 3 C3 C7 C8 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 C13 CONECT C7 3 C2 C6 O2 CONECT C8 4 C2 HC81 HC82 HC83 CONECT O1 2 C4 C9 CONECT C9 4 O1 C11 C14 C15 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C9 C10 H111 H112 CONECT C12 4 C5 H121 H122 H123 CONECT C13 4 C6 H131 H132 H133 CONECT O2 2 C7 HO21 CONECT C14 4 C9 H141 H142 H143 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C1 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO21 1 O2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET VIT 81 HETSYN VIT 2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHRO HETSYN 2 VIT MANOL HETNAM VIT VITAMIN E FORMUL VIT C29 H50 O2 RESIDUE VIV 81 CONECT O1 2 C4 C9 CONECT O2 2 C7 HO21 CONECT C1 4 C23 HC11 HC12 HC13 CONECT C2 3 C3 C7 C8 CONECT C3 3 C2 C4 C10 CONECT C4 3 O1 C3 C5 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 C13 CONECT C7 3 O2 C2 C6 CONECT C8 4 C2 HC81 HC82 HC83 CONECT C9 4 O1 C11 C14 C15 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C9 C10 H111 H112 CONECT C12 4 C5 H121 H122 H123 CONECT C13 4 C6 H131 H132 H133 CONECT C14 4 C9 H141 H142 H143 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C1 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT HO21 1 O2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET VIV 81 HETNAM VIV (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRI HETNAM 2 VIV DECYL]CHROMAN-6-OL FORMUL VIV C29 H50 O2 RESIDUE VK3 21 CONECT C1K 3 O1K C2K C10 CONECT O1K 1 C1K CONECT C2K 3 C1K C3K H2K1 CONECT C3K 3 C2K C4K C11 CONECT C4K 3 C3K O4K C5K CONECT O4K 1 C4K CONECT C5K 3 C4K C6K C10 CONECT C6K 3 C5K C7K H6K1 CONECT C7K 3 C6K C8K H7K1 CONECT C8K 3 C7K C9K H8K1 CONECT C9K 3 C8K C10 H9K1 CONECT C10 3 C1K C5K C9K CONECT C11 4 C3K H111 H112 H113 CONECT H2K1 1 C2K CONECT H6K1 1 C6K CONECT H7K1 1 C7K CONECT H8K1 1 C8K CONECT H9K1 1 C9K CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET VK3 21 HETSYN VK3 VITAMIN K3; 2-METHYL-1,4-NAPHTHALENEDIONE HETNAM VK3 MENADIONE FORMUL VK3 C11 H8 O2 RESIDUE VLB 117 CONECT C71 4 C70 H711 H712 H713 CONECT C70 4 C71 C54 H701 H702 CONECT C54 4 C70 O72 C55 C53 CONECT O72 2 C54 H72 CONECT C55 4 C54 N56 H551 H552 CONECT C53 4 C54 C52 H531 H532 CONECT C52 4 C53 C51 C69 H52 CONECT C51 4 C52 C68 H511 H512 CONECT C69 4 C52 N56 H691 H692 CONECT N56 3 C55 C69 C57 CONECT C57 4 N56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 3 C58 C60 C67 CONECT C60 3 C59 C61 C65 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C60 C64 N66 CONECT N66 3 C65 C67 H66 CONECT C67 3 C59 N66 C68 CONECT C68 4 C51 C67 C73 C15 CONECT C73 3 C68 O74 O75 CONECT O74 1 C73 CONECT O75 2 C73 C76 CONECT C76 4 O75 H761 H762 H763 CONECT C15 3 C68 C14 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C18 CONECT C12 4 C13 C19 C11 C2 CONECT C19 4 C12 N9 C5 H19 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 N9 H101 H102 CONECT N9 3 C19 C10 C8 CONECT C8 4 N9 C7 H81 H82 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 4 C19 C6 C20 C4 CONECT C20 4 C5 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C4 4 C5 O28 C3 H4 CONECT O28 2 C4 C29 CONECT C29 3 O28 C30 O31 CONECT C30 4 C29 H301 H302 H303 CONECT O31 1 C29 CONECT C3 4 C4 C23 O27 C2 CONECT C23 3 C3 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 C26 CONECT C26 4 O25 H261 H262 H263 CONECT O27 2 C3 H27 CONECT C2 4 C12 C3 N1 H2 CONECT N1 3 C2 C22 C18 CONECT C22 4 N1 H221 H222 H223 CONECT C18 3 C13 N1 C17 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 O32 CONECT O32 2 C16 C33 CONECT C33 4 O32 H331 H332 H333 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H72 1 O72 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H52 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H66 1 N66 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H4 1 C4 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H27 1 O27 CONECT H2 1 C2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H17 1 C17 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET VLB 117 HETSYN VLB VINBLASTINE HETNAM VLB (2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE FORMUL VLB C46 H58 N4 O9 RESIDUE VLL 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH2 HA CONECT CB 4 CA CG1 NG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CH2 3 CA OH O CONECT OH 2 CH2 HO CONECT O 1 CH2 CONECT NG2 3 CB HG21 HG22 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HO 1 OH CONECT HG21 1 NG2 CONECT HG22 1 NG2 END HET VLL 18 HETSYN VLL L-THREO-2,3-DIAMINO-BUTYRIC ACID HETNAM VLL (2S)-2,3-DIAMINOBUTANOIC ACID FORMUL VLL C4 H10 N2 O2 RESIDUE VLM 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O NT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT NT 3 C HNT1 HNT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HNT1 1 NT CONECT HNT2 1 NT END HET VLM 20 HETNAM VLM VALINYLAMINE FORMUL VLM C5 H12 N2 O1 RESIDUE VME 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O O2 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CM 4 O2 HMC1 HMC2 HMC3 CONECT O2 2 C CM CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET VME 22 HETSYN VME O- METHYLVALINE HETNAM VME METHYL L-VALINATE FORMUL VME C6 H13 N1 O2 RESIDUE VMS 53 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CB 4 CG2 CG1 CA HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O NAS CONECT O 1 C CONECT NAS 3 C SBD HAS CONECT SBD 4 NAS OAZ OBC O5' CONECT OAZ 1 SBD CONECT OBC 1 SBD CONECT O5' 2 SBD C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HAS 1 NAS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET VMS 53 HETNAM VMS 5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE FORMUL VMS C15 H23 N7 O7 S1 RESIDUE VNL 19 CONECT C1 3 CO1 CO2 CC CONECT CO1 3 C1 CM1 HO1 CONECT CO2 3 C1 CM2 HO2 CONECT CM1 3 CO1 CZ HM1 CONECT CM2 3 CO2 OM CZ CONECT OM 2 CM2 CV CONECT CZ 3 CM1 CM2 O3 CONECT CC 3 C1 O1 O2 CONECT CV 4 OM HV1 HV2 HV3 CONECT O1 1 CC CONECT O2 1 CC CONECT O3 2 CZ HO3 CONECT HO1 1 CO1 CONECT HO2 1 CO2 CONECT HM1 1 CM1 CONECT HV1 1 CV CONECT HV2 1 CV CONECT HV3 1 CV CONECT HO3 1 O3 END HET VNL 19 HETNAM VNL 4-HYDROXY-3-METHOXYBENZOATE FORMUL VNL C8 H7 O4 1- RESIDUE VNP 46 CONECT O2B 2 PB H2B CONECT PB 4 O2B O3A O1B N3B CONECT O3A 1 PB CONECT O1B 2 PB H1B CONECT N3B 3 PB PG H3B CONECT PG 4 N3B O2G O1G O1 CONECT O2G 1 PG CONECT O1G 2 PG H1G CONECT O1 2 PG C7 CONECT C7 4 O1 C12 H71 H72 CONECT C12 4 C7 C11 H121 H122 CONECT C11 3 C12 C10 S1 CONECT C10 3 C11 CM4 N5 CONECT CM4 4 C10 HM41 HM42 HM43 CONECT S1 2 C11 C9 CONECT C9 3 S1 N5 H9 CONECT N5 3 C10 C9 C7A CONECT C7A 4 N5 C5A H7A1 H7A2 CONECT C5A 3 C7A C6A C4A CONECT C6A 3 C5A N1A H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N3A 2 C2A C4A CONECT C4A 3 C5A N3A N4A CONECT N4A 3 C4A H4A1 H4A2 CONECT H2B 1 O2B CONECT H1B 1 O1B CONECT H3B 1 N3B CONECT H1G 1 O1G CONECT H71 1 C7 CONECT H72 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H9 1 C9 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H6A 1 C6A CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4A1 1 N4A CONECT H4A2 1 N4A END HET VNP 46 HETSYN VNP THIAMIN-PNP; [2-[3-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)ME HETSYN 2 VNP THYL]-4-METHYL-1-THIA-3-AZON IACYCLOPENTA-2,4-DIEN-5-YL HETSYN 3 VNP ]ETHOXY-HYDROXY-PHOSPHORYL]AMINOPHOSPHONIC ACID HETNAM VNP 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{[HYDRO HETNAM 2 VNP XY(PHOSPHONOAMINO)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-TH HETNAM 3 VNP IAZOL-3-IUM FORMUL VNP C12 H20 N5 O6 P2 S1 1+ RESIDUE VO3 17 CONECT V1 4 O0 O1 O30 O3 CONECT O0 1 V1 CONECT O1 1 V1 CONECT O30 1 V1 CONECT V2 4 O2 O3 O4 O6 CONECT O2 1 V2 CONECT O3 2 V1 V2 CONECT O4 1 V2 CONECT V3 4 O5 O6 O7 O8 CONECT O5 1 V3 CONECT O6 2 V2 V3 CONECT O7 1 V3 CONECT V4 4 O8 O10 O11 O00 CONECT O8 2 V3 V4 CONECT O10 1 V4 CONECT O11 1 V4 CONECT O00 1 V4 END HET VO3 17 HETNAM VO3 TETRAMETAVANADATE FORMUL VO3 O13 V4 6- RESIDUE VO4 5 CONECT V 4 O1 O2 O3 O4 CONECT O1 1 V CONECT O2 1 V CONECT O3 1 V CONECT O4 1 V END HET VO4 5 HETNAM VO4 VANADATE ION FORMUL VO4 O4 V1 3- RESIDUE VOL 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH2 HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG1 HG2 HG3 CONECT CG2 4 CB H21 H22 H23 CONECT CH2 4 CA OH HH1 HH2 CONECT OH 2 CH2 HH CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT H21 1 CG2 CONECT H22 1 CG2 CONECT H23 1 CG2 CONECT HH1 1 CH2 CONECT HH2 1 CH2 CONECT HH 1 OH END HET VOL 20 HETNAM VOL L-VALINOL FORMUL VOL C5 H13 N1 O1 RESIDUE VPR 27 CONECT C5 4 C4 H51 H52 H53 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C3A C1 H2 CONECT C3A 4 C2 C4A H3A1 H3A2 CONECT C4A 4 C3A C5A H4A1 H4A2 CONECT C5A 4 C4A H5A1 H5A2 H5A3 CONECT C1 3 C2 N O CONECT N 3 C1 HN1 HN2 CONECT O 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT HN1 1 N CONECT HN2 1 N END HET VPR 27 HETSYN VPR VALPROMIDE HETNAM VPR 2-PROPYLPENTANAMIDE FORMUL VPR C8 H17 N1 O1 RESIDUE VR1 57 CONECT C1 3 C2 O5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C8 CONECT O5 2 C1 C4 CONECT C6 4 C1 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C4 C9 H81 CONECT C9 3 C8 C10 S13 CONECT C10 3 C9 N11 O14 CONECT N11 2 C10 C12 CONECT C12 3 N11 S13 N15 CONECT S13 2 C9 C12 CONECT O14 1 C10 CONECT N15 3 C12 C16 HN15 CONECT C16 4 N15 C17 C21 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 S20 HN19 CONECT S20 4 N19 O28 O29 C30 CONECT C21 3 C16 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 F CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT F 1 C24 CONECT O28 1 S20 CONECT O29 1 S20 CONECT C30 3 S20 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT N36 3 C33 O37 O38 CONECT O37 1 N36 CONECT O38 1 N36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT HN19 1 N19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 END HET VR1 57 HETNAM VR1 (2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5- HETNAM 2 VR1 DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N-[( HETNAM 3 VR1 4-NITROPHENYL)SULFONYL]ACETAMIDE FORMUL VR1 C24 H19 F1 N4 O7 S2 RESIDUE VRS 109 CONECT N1 3 C1 C38 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT C2 3 C1 O1 N2 CONECT O1 1 C2 CONECT C3 4 C1 C4 H31A H32A CONECT C4 4 C3 H41 H42A H43A CONECT N2 3 C2 C5 C9 CONECT C5 4 N2 C6 C7 H5 CONECT C6 3 C5 O2 N3 CONECT O2 1 C6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 N2 C8 H91 H92 CONECT N3 3 C6 C10 C12 CONECT C10 4 N3 C11 C13 H2 CONECT C11 3 C10 O3 N5 CONECT O3 1 C11 CONECT C12 4 N3 H121 H122 H123 CONECT C13 4 C10 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N5 3 C11 C22 C24 CONECT C22 4 N5 C23 C27 H22 CONECT C23 3 C22 O4 N6 CONECT O4 1 C23 CONECT C24 4 N5 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 C27 O5 CONECT C27 4 C22 C26 H271 H272 CONECT O5 1 C26 CONECT N6 3 C23 C28 HN6 CONECT C28 4 N6 C29 C30 H28 CONECT C29 3 C28 O6 O7 CONECT O6 1 C29 CONECT C30 3 C28 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT O7 2 C29 C36 CONECT C36 4 O7 C37 C39 H36 CONECT C37 4 C36 C38 N7 H37 CONECT C38 3 N1 C37 O8 CONECT O8 1 C38 CONECT C39 4 C36 H391 H392 H393 CONECT N7 3 C37 C40 HN7 CONECT C40 3 N7 O9 C41 CONECT O9 1 C40 CONECT C41 3 C40 N8 C45 CONECT N8 2 C41 C42 CONECT C42 3 N8 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C41 C44 O10 CONECT O10 2 C45 H10 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H43A 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H2 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN6 1 N6 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HN7 1 N7 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H10 1 O10 END HET VRS 109 HETSYN VRS N-[(6R,9S,10R,13S,15AS,22S,24AS)-22-BENZYL-6-ETHYL-10,2 HETSYN 2 VRS 3-DIMETHYL-5,8,12,15,17,21,24-HEPTAOXO-13-PHENYLDOCOSAH HETSYN 3 VRS YDRO-12H-PYRIDO[2,1-F]PYRROLO[2,1-L][1,4,7,10,13,16]OXA HETSYN 4 VRS PENTAAZACYCLONONADECIN-9-YL]-3-HYDROXYPYRIDINE-2-CARBOX HETSYN 5 VRS AMIDE HETNAM VRS VIRGINIAMYCIN S1 FORMUL VRS C43 H49 N7 O10 RESIDUE VRV 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O22 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 BR23 CONECT C7 3 C4 N8 C12 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O21 CONECT C10 3 C9 C11 C19 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 2 C10 N20 CONECT N20 1 C19 CONECT O21 1 C9 CONECT O22 2 C3 HO22 CONECT BR23 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO22 1 O22 END HET VRV 34 HETNAM VRV 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROP HETNAM 2 VRV YRIDINE-3-CARBONITRILE FORMUL VRV C18 H11 Br1 N2 O2 RESIDUE VRX 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT F 1 C3 CONECT C8 4 C6 C9 N12 H8 CONECT C9 3 C8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 H11 CONECT N12 3 C8 C13 H12 CONECT C13 3 N12 S14 N17 CONECT S14 2 C13 C15 CONECT C15 3 S14 C16 C19 CONECT C16 3 C15 N17 O18 CONECT N17 2 C13 C16 CONECT O18 1 C16 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 O24 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O24 C25 CONECT O24 2 C20 C23 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H12 1 N12 CONECT H8 1 C8 CONECT H11 1 O11 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 END HET VRX 41 HETNAM VRX (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DI HETNAM 2 VRX HYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACI HETNAM 3 VRX D FORMUL VRX C18 H15 F1 N2 O4 S1 RESIDUE VS1 77 CONECT N1 3 C3 C2 H1 CONECT C3 4 N1 C12 C11 H31 CONECT C12 4 C3 C14 H121 H122 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C11 3 C3 N20 O13 CONECT N20 3 C11 C21 H2 CONECT C21 4 N20 C23 C22 H211 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 C29 H241 H242 CONECT C29 3 C24 C30 C34 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C29 C33 H341 CONECT C25 4 S26 C22 H251 H252 CONECT S26 4 C25 C35 O36 O35 CONECT C35 3 S26 C36 C40 CONECT C36 3 C35 C37 H361 CONECT C37 3 C36 C38 H372 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C35 C39 H401 CONECT O36 1 S26 CONECT O35 1 S26 CONECT O13 1 C11 CONECT C2 3 N1 O10 N4 CONECT O10 1 C2 CONECT N4 3 C2 C5 C9 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 N4 C8 H91 H92 CONECT C22 4 C21 C25 H221 H222 CONECT H1 1 N1 CONECT H31 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H2 1 N20 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H221 1 C22 CONECT H222 1 C22 END HET VS1 77 HETNAM VS1 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]- HETNAM 2 VS1 5- PHENYL-PENTANE-1-SULFONYLBENZENE FORMUL VS1 C31 H37 N3 O5 S1 RESIDUE VS2 81 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 4 C1 O1 H71 H72 CONECT O1 2 C7 C8 CONECT C8 3 O1 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C9 HN11 CONECT C9 4 N1 C10 C17 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 H161 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 HN21 CONECT C18 4 N2 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C28 4 S1 C27 H281 H282 CONECT S1 4 C28 O4 O5 C29 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C29 4 S1 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C30 C34 H351 CONECT C27 4 C18 C28 H271 H272 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN11 1 N1 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT HN21 1 N2 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H271 1 C27 CONECT H272 1 C27 END HET VS2 81 HETNAM VS2 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL HETNAM 2 VS2 -PENTANE-1-SULFONYLMETHYLBENZENE FORMUL VS2 C35 H38 N2 O5 S1 RESIDUE VS3 81 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 4 C1 O1 H71 H72 CONECT O1 2 C7 C8 CONECT C8 3 O1 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C9 HN11 CONECT C9 4 N1 C10 C17 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 H161 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 HN21 CONECT C18 4 N2 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C28 4 S1 C27 H281 H282 CONECT S1 4 C28 O4 O5 O29 CONECT O4 1 S1 CONECT O5 1 S1 CONECT O29 2 S1 C30 CONECT C30 3 O29 C31 C35 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 N3 C34 CONECT N3 3 C33 O8 O9 CONECT O8 1 N3 CONECT O9 1 N3 CONECT C34 3 C33 C35 H341 CONECT C35 3 C30 C34 H351 CONECT C27 4 C18 C28 H271 H272 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN11 1 N1 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT HN21 1 N2 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H271 1 C27 CONECT H272 1 C27 END HET VS3 81 HETNAM VS3 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL HETNAM 2 VS3 -PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER FORMUL VS3 C34 H35 N3 O8 S1 RESIDUE VS4 87 CONECT C8 3 N3 O2 N1 CONECT N3 3 C8 C39 C48 CONECT C39 4 N3 C40 H391 H392 CONECT C40 4 C39 N4 H401 H402 CONECT N4 3 C40 C33 C49 CONECT C33 4 N4 H331 H332 H333 CONECT C49 4 N4 C48 H491 H492 CONECT C48 4 N3 C49 H481 H482 CONECT O2 1 C8 CONECT N1 3 C8 C9 HN11 CONECT C9 4 N1 C10 C17 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 H161 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 HN21 CONECT C18 4 N2 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C28 4 S1 C27 H281 H282 CONECT S1 4 C28 N5 O4 O5 CONECT N5 3 S1 O6 HN51 CONECT O6 2 N5 C34 CONECT C34 4 O6 C41 H341 H342 CONECT C41 3 C34 C42 C46 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C44 H431 CONECT C44 3 C43 C45 H441 CONECT C45 3 C44 C46 H451 CONECT C46 3 C41 C45 H461 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C27 4 C18 C28 H271 H272 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HN11 1 N1 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT HN21 1 N2 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN51 1 N5 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H441 1 C44 CONECT H451 1 C45 CONECT H461 1 C46 CONECT H271 1 C27 CONECT H272 1 C27 END HET VS4 87 HETNAM VS4 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AM HETNAM 2 VS4 INO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE FORMUL VS4 C33 H43 N5 O5 S1 RESIDUE VSC 79 CONECT C1 4 C9 C2 H11 H12 CONECT C9 4 C1 C32 N10 H91 CONECT C32 4 C9 C33 H321 H322 CONECT C33 4 C32 S34 H331 H332 CONECT S34 4 C33 O37 O36 O35 CONECT O37 1 S34 CONECT O36 1 S34 CONECT O35 2 S34 C36 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 N21 C14 H131 CONECT N21 3 C13 C22 H21 CONECT C22 3 N21 O24 O23 CONECT O24 2 C22 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 C30 H291 CONECT C30 3 C29 C31 H301 CONECT C31 3 C26 C30 H311 CONECT O23 1 C22 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT C36 3 O35 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H91 1 C9 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H21 1 N21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 END HET VSC 79 HETSYN VSC WRR-204 HETNAM VSC N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENY HETNAM 2 VSC L-PENTANE-1-SULFONIC ACID PHENYL ESTER FORMUL VSC C34 H36 N2 O6 S1 RESIDUE VSO 10 CONECT O1 2 S2 HO1 CONECT S2 4 O1 C3 O8 O9 CONECT C3 3 S2 C4 H3 CONECT C4 3 C3 H41 H42 CONECT O8 1 S2 CONECT O9 1 S2 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 END HET VSO 10 HETNAM VSO VINYLSULPHONIC ACID FORMUL VSO C2 H4 O3 S1 RESIDUE VTQ 82 CONECT O3 2 C9 H3 CONECT C9 4 O3 C14 C11 C15 CONECT C14 4 C9 H141 H142 H143 CONECT C11 4 C9 C10 H111 H112 CONECT C10 4 C11 C3 H101 H102 CONECT C3 3 C10 C2 C4 CONECT C2 3 C3 C8 C7 CONECT C8 4 C2 H8C1 H8C2 H8C3 CONECT C4 3 C3 O1 C5 CONECT O1 1 C4 CONECT C5 3 C4 C12 C6 CONECT C12 4 C5 H121 H122 H123 CONECT C6 3 C5 C13 C7 CONECT C13 4 C6 H131 H132 H133 CONECT C7 3 C2 C6 O2 CONECT O2 1 C7 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C1 C24 H23 CONECT C1 4 C23 H1C1 H1C2 H1C3 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT H3 1 O3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET VTQ 82 HETNAM VTQ RRR-ALPHA-TOCOPHERYLQUINONE FORMUL VTQ C29 H50 O3 RESIDUE VX 16 CONECT P1 4 O1 O2 C1 O3 CONECT O1 1 P1 CONECT O2 2 P1 C2 CONECT C1 4 P1 H1 H2 H3 CONECT C2 4 O2 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT O3 2 P1 H3O CONECT H3O 1 O3 END HET VX 16 HETNAM VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP FORMUL VX C3 H9 O3 P1 RESIDUE VX1 34 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C8 CONECT N7 2 C2 C6 CONECT C8 3 C6 C9 C23 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N12 C22 CONECT N12 2 C11 O13 CONECT O13 2 N12 C14 CONECT C14 3 O13 C15 C22 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CL19 C20 CONECT CL19 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C15 C20 H21 CONECT C22 3 C11 C14 C23 CONECT C23 3 C8 C22 H23 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 END HET VX1 34 HETNAM VX1 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2 HETNAM 2 VX1 -amine FORMUL VX1 C17 H11 Cl1 N4 O1 RESIDUE VX2 44 CONECT C1 4 C2 F1 F2 F3 CONECT N2 2 C9 N1 CONECT C3 3 C4 C2 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C9 3 N2 C10 N5 CONECT C10 3 C9 C11 H10 CONECT C12 3 C11 N3 N4 CONECT C13 4 N3 C14 C18 H13 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C6 H7 CONECT C11 3 C10 C12 H11 CONECT C15 4 C14 C16 H15 H15A CONECT N1 2 N2 C8 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT C6 3 C5 C7 C8 CONECT C8 3 N1 C6 N5 CONECT N3 3 C12 C13 HN3 CONECT C14 4 C13 C15 H14 H14A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C13 C17 H18 H18A CONECT N4 2 C12 N5 CONECT N5 3 C9 C8 N4 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET VX2 44 HETNAM VX2 N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazo HETNAM 2 VX2 lo[4,3-b]pyridazin-6-amine FORMUL VX2 C18 H18 F3 N5 RESIDUE VX3 39 CONECT O2 1 C3 CONECT C16 3 C9 C17 C23 CONECT C19 3 C18 C20 H19 CONECT C3 3 O2 O4 C5 CONECT O4 2 C3 HO4 CONECT C5 3 C3 C6 C26 CONECT C6 3 C5 N7 C23 CONECT N7 3 C6 C9 HN7 CONECT C9 3 C16 N7 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C16 C18 C22 CONECT C18 3 C19 C17 H18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C16 C6 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C5 C25 H26 CONECT H19 1 C19 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN7 1 N7 END HET VX3 39 HETNAM VX3 2,3-diphenyl-1H-indole-7-carboxylic acid FORMUL VX3 C21 H15 N1 O2 RESIDUE VX6 61 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C8 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N1 H71 H72 H73 CONECT C8 3 N4 C9 N13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 N14 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 S23 CONECT N13 2 C8 C12 CONECT N14 3 C10 C15 H14 CONECT C15 3 N14 C17 N20 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 N19 C21 CONECT N19 2 C18 N20 CONECT N20 3 C15 N19 H20 CONECT C21 4 C18 H211 H212 H213 CONECT S23 2 C12 C24 CONECT C24 3 S23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 N30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N30 3 C27 C31 H30 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 4 C31 C34 C35 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C33 C34 H351 H352 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H14 1 N14 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 END HET VX6 61 HETNAM VX6 CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1 HETNAM 2 VX6 -YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSU HETNAM 3 VX6 LFANYL]-PHENYL}-AMIDE FORMUL VX6 C23 H28 N8 O1 S1 RESIDUE VXA 8 CONECT P1 4 O1 O2 C1 HP1 CONECT O1 1 P1 CONECT O2 1 P1 CONECT C1 4 P1 H11 H12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HP1 1 P1 END HET VXA 8 HETNAM VXA METHYLPHOSPHONIC ACID ESTER GROUP FORMUL VXA C1 H4 O2 P1 1- RESIDUE VXR 43 CONECT C1 3 C2 O5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C8 CONECT O5 2 C1 C4 CONECT C6 4 C1 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C4 C9 H8 CONECT C9 3 C8 S10 C13 CONECT S10 2 C9 C11 CONECT C11 3 S10 N12 N14 CONECT N12 2 C11 C13 CONECT C13 3 C9 N12 O28 CONECT N14 3 C11 C15 HN14 CONECT C15 4 N14 C16 C17 H15 CONECT C16 3 C15 C22 C26 CONECT C17 3 C15 N18 N21 CONECT N18 3 C17 N19 HN18 CONECT N19 2 N18 N20 CONECT N20 2 N19 N21 CONECT N21 2 C17 N20 CONECT C22 3 C16 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 F CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 H26 CONECT F 1 C24 CONECT O28 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 END HET VXR 43 HETNAM VXR (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPH HETNAM 2 VXR ENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)- HETNAM 3 VXR ONE FORMUL VXR C18 H15 F1 N6 O2 S1 RESIDUE VXX 23 CONECT C1 3 CO1 CO2 CC CONECT CO1 3 C1 CM1 HO1 CONECT CO2 3 C1 CM2 HO2 CONECT CM1 3 CO1 CZ HM1 CONECT CM2 3 CO2 OM CZ CONECT OM 2 CM2 CV CONECT CZ 3 CM1 CM2 O3 CONECT CC 3 C1 O1 O2 CONECT CV 4 OM HVC1 HVC2 HVC3 CONECT O1 1 CC CONECT O2 2 CC C9 CONECT O3 2 CZ H3 CONECT C9 4 O2 H9C1 H9C2 H9C3 CONECT HO1 1 CO1 CONECT HO2 1 CO2 CONECT HM1 1 CM1 CONECT HVC1 1 CV CONECT HVC2 1 CV CONECT HVC3 1 CV CONECT H3 1 O3 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET VXX 23 HETNAM VXX VANILLATE FORMUL VXX C9 H10 O4 RESIDUE W 1 END HET W 1 HETNAM W TUNGSTEN ION FORMUL W W1 6+ RESIDUE W01 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 CM3 C4 CONECT CM3 4 C3 HM31 HM32 HM33 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C O1B H3C1 H3C2 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B HM21 HM22 HM23 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CM6 CONECT CM6 4 C6B HM61 HM62 HM63 CONECT C2A 3 C4B N1A N3A CONECT N1A 2 C2A N5A CONECT N3A 2 C2A N4A CONECT N4A 3 N3A CM4 N5A CONECT CM4 4 N4A HM41 HM42 HM43 CONECT N5A 2 N1A N4A CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET W01 45 HETSYN W01 WIN61209 HETNAM W01 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[ HETNAM 2 W01 2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL FORMUL W01 C17 H21 N5 O2 RESIDUE W02 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 CM3 C4 CONECT CM3 4 C3 HM33 HM32 HM31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C2 H1C1 CONECT C2C 4 C1C C3C H2C2 H2C1 CONECT C3C 4 C2C O1B H3C2 H3C1 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B HM23 HM22 HM21 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B N2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CM6 CONECT CM6 4 C6B HM63 HM62 HM61 CONECT N2A 3 C4B N1A N3A CONECT N1A 2 N2A N5A CONECT N3A 2 N2A C4A CONECT C4A 3 N3A CM4 N5A CONECT CM4 4 C4A HM43 HM42 HM41 CONECT N5A 2 N1A C4A CONECT HM33 1 CM3 CONECT HM32 1 CM3 CONECT HM31 1 CM3 CONECT H4 1 C4 CONECT H1C2 1 C1C CONECT H1C1 1 C1C CONECT H2C2 1 C2C CONECT H2C1 1 C2C CONECT H3C2 1 C3C CONECT H3C1 1 C3C CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT HM63 1 CM6 CONECT HM62 1 CM6 CONECT HM61 1 CM6 CONECT HM43 1 CM4 CONECT HM42 1 CM4 CONECT HM41 1 CM4 END HET W02 45 HETSYN W02 WIN68934 HETNAM W02 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[ HETNAM 2 W02 4-METHYL-2H-TETRAZOL-2-YL]-PHENOL FORMUL W02 C17 H21 N5 O2 RESIDUE W03 46 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 CM3 C4 CONECT CM3 4 C3 HM33 HM32 HM31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C2 H1C1 CONECT C2C 4 C1C C3C H2C2 H2C1 CONECT C3C 4 C2C O1B H3C2 H3C1 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B HM23 HM22 HM21 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CM6 CONECT CM6 4 C6B HM63 HM62 HM61 CONECT C2A 3 C4B C1A N3A CONECT C1A 3 C2A O5A H1A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A CM4 O5A CONECT CM4 4 C4A HM43 HM42 HM41 CONECT O5A 2 C1A C4A CONECT HM33 1 CM3 CONECT HM32 1 CM3 CONECT HM31 1 CM3 CONECT H4 1 C4 CONECT H1C2 1 C1C CONECT H1C1 1 C1C CONECT H2C2 1 C2C CONECT H2C1 1 C2C CONECT H3C2 1 C3C CONECT H3C1 1 C3C CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT HM63 1 CM6 CONECT HM62 1 CM6 CONECT HM61 1 CM6 CONECT H1A 1 C1A CONECT HM43 1 CM4 CONECT HM42 1 CM4 CONECT HM41 1 CM4 END HET W03 46 HETSYN W03 WIN65099 HETNAM W03 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[ HETNAM 2 W03 2-METHYL-4-ISOXAZOLYL]-PHENOL FORMUL W03 C19 H22 N2 O3 RESIDUE W05 43 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 HS1 CONECT O18 1 C13 CONECT O19 2 C1 H19 CONECT O20 1 C1 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 H321 H322 H323 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 O19 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H43 1 O43 CONECT HS1 1 S17 END HET W05 43 HETNAM W05 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE FORMUL W05 C12 H21 N3 O6 S1 RESIDUE W11 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 CM3 C4 CONECT CM3 4 C3 HM31 HM32 HM33 CONECT C4 3 C3 C5 H41 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C O1B H3C1 H3C2 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B HM21 HM22 HM23 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CM6 CONECT CM6 4 C6B HM61 HM62 HM63 CONECT C2A 3 C4B N1A N3A CONECT N1A 2 C2A O1A CONECT N3A 2 C2A C3A CONECT C3A 3 N3A CM4 O1A CONECT CM4 4 C3A F1 F2 F3 CONECT O1A 2 N1A C3A CONECT F1 1 CM4 CONECT F2 1 CM4 CONECT F3 1 CM4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H41 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 END HET W11 45 HETSYN W11 WIN63843 HETNAM W11 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]- HETNAM 2 W11 PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE FORMUL W11 C18 H18 F3 N3 O3 RESIDUE W2X 50 CONECT O43 2 C31 H43 CONECT C31 3 O43 O42 C30 CONECT O42 1 C31 CONECT C30 4 C31 O29 C32 H30 CONECT O29 2 C30 C13 CONECT C13 3 O29 O18 C12 CONECT O18 1 C13 CONECT C12 4 C13 C16 N11 H12 CONECT C16 3 C12 S17 C25 CONECT S17 2 C16 HS CONECT C25 3 C16 H251 H252 CONECT N11 3 C12 C10 H11 CONECT C10 3 N11 O15 C7 CONECT O15 1 C10 CONECT C7 4 C10 C4 H7C1 H7C2 CONECT C4 4 C7 C3 H4C1 H4C2 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 N14 C1 H2 CONECT N14 3 C2 H141 H142 CONECT C1 3 C2 O20 O19 CONECT O20 1 C1 CONECT O19 2 C1 H19 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 O31 H371 H372 CONECT C33 4 C32 H331 H332 H333 CONECT O31 2 C37 H31 CONECT H43 1 O43 CONECT H30 1 C30 CONECT H12 1 C12 CONECT HS 1 S17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H11 1 N11 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2 1 C2 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H19 1 O19 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H31 1 O31 END HET W2X 50 HETNAM W2X N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-METHYLPRO HETNAM 2 W2X PYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-6-OXO-L-LYS HETNAM 3 W2X INE FORMUL W2X C15 H24 N2 O8 S1 RESIDUE W33 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL1 CONECT CL1 1 C6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W33 45 HETSYN W33 COMPOUND VII HETNAM W33 5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL HETNAM 2 W33 )-3-METHYL ISOXAZOLE FORMUL W33 C18 H21 Cl1 N2 O3 RESIDUE W35 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W35 45 HETSYN W35 WIN VI; WIN 52035 HETNAM W35 5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL HETNAM 2 W35 ISOXAZOLE FORMUL W35 C18 H22 N2 O3 RESIDUE W37 58 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O H6B1 H6B2 CONECT O 2 C6B C6C CONECT C3C 3 C4C N2C H30 CONECT C6C 3 O C7C C5C CONECT C4C 3 C3C C4P H40 CONECT C7C 3 C6C C8C H7C CONECT C8C 3 C7C C8P H7P CONECT N2C 2 C3C C1C CONECT C1C 3 N2C C8P C1D CONECT C8P 3 C8C C1C C4P CONECT C4P 3 C4C C8P C5C CONECT C5C 3 C6C C4P H5C CONECT C1D 3 C1C C2D C6D CONECT C2D 3 C1D C3D H6D CONECT C3D 3 C2D C4D H5D CONECT C4D 3 C3D C5D BR29 CONECT C5D 3 C4D C6D H3D CONECT C6D 3 C1D C5D H2D CONECT BR29 1 C4D CONECT C1E 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H30 1 C3C CONECT H40 1 C4C CONECT H7C 1 C7C CONECT H7P 1 C8C CONECT H5C 1 C5C CONECT H6D 1 C2D CONECT H5D 1 C3D CONECT H3D 1 C5D CONECT H2D 1 C6D CONECT H1F1 1 C1E CONECT H1F2 1 C1E CONECT H1F3 1 C1E END HET W37 58 HETNAM W37 N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-M HETNAM 2 W37 ETHYLPROP-2-EN-1-AMINE FORMUL W37 C25 H29 Br1 N2 O1 RESIDUE W42 57 CONECT O1D 2 C2D HOD1 CONECT C2D 4 O1D C3D H2D1 H2D2 CONECT C3D 4 C2D O4D H3D1 H3D2 CONECT O4D 2 C3D C5D CONECT C5D 4 O4D O6D H5D1 H5D2 CONECT O6D 2 C5D C31 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 O6D C3 H311 H312 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B CL2 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL1 CONECT CL1 1 C6B CONECT CL2 1 C2B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT HOD1 1 O1D CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H311 1 C31 CONECT H312 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W42 57 HETSYN W42 COMPOUND WIN VIII HETNAM W42 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PE HETNAM 2 W42 NTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE FORMUL W42 C21 H26 Cl2 N2 O6 RESIDUE W43 54 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL1 CONECT CL1 1 C6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A HM11 HM12 HM13 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W43 54 HETSYN W43 COMPOUND II(R/S) HETNAM W43 5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)H HETNAM 2 W43 EPTYL)-3-METHYL ISOXAZOLE FORMUL W43 C21 H27 Cl1 N2 O3 RESIDUE W54 45 CONECT C31 4 C3 H311 H312 H313 CONECT C3 3 C31 C4 N2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O1 C1C CONECT O1 2 C5 N2 CONECT N2 2 C3 O1 CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CL1 C3B CONECT CL1 1 C2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL2 CONECT CL2 1 C6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W54 45 HETSYN W54 WIN54954 HETNAM W54 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PEN HETNAM 2 W54 TYL)-3-METHYL ISOXAZOLE FORMUL W54 C18 H20 Cl2 N2 O3 RESIDUE W56 48 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A HM11 HM12 HM13 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W56 48 HETSYN W56 COMPOUND V(S) HETNAM W56 5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3- HETNAM 2 W56 METHYL ISOXAZOLE FORMUL W56 C19 H24 N2 O3 RESIDUE W59 57 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A CM2 HM11 HM12 CONECT CM2 4 CM1 HM21 HM22 HM23 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W59 57 HETSYN W59 COMPOUND III(S) HETNAM W59 5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METH HETNAM 2 W59 YL ISOXAZOLE FORMUL W59 C22 H30 N2 O3 RESIDUE W71 51 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W71 51 HETSYN W71 COMPOUND IV HETNAM W71 5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHY HETNAM 2 W71 L ISOXAZOLE FORMUL W71 C20 H26 N2 O3 RESIDUE W72 42 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C7 CONECT C5 4 C1 N4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 3 C11 O12 O13 CONECT O12 2 C12 HO12 CONECT O13 1 C12 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT HO12 1 O12 END HET W72 42 HETNAM W72 6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PY HETNAM 2 W72 RROLIDIN-1-YL]-L-GULONIC ACID FORMUL W72 C11 H21 N1 O9 RESIDUE W84 54 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A HM11 HM12 HM13 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W84 54 HETSYN W84 WIN I(S); WIN 52084 (S) HETNAM W84 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-MET HETNAM 2 W84 HYL ISOXAZOLE FORMUL W84 C21 H28 N2 O3 RESIDUE W8R 54 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A HM11 HM12 HM13 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W8R 54 HETSYN W8R COMPOUND I(R) HETNAM W8R 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-MET HETNAM 2 W8R HYL ISOXAZOLE FORMUL W8R C21 H28 N2 O3 RESIDUE W91 39 CONECT C3 3 C31 C4 N2 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O1 C1C CONECT O1 2 C5 N2 CONECT N2 2 C3 O1 CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C O1B H3C1 H3C2 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CL2 C3B CONECT CL2 1 C2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL1 CONECT CL1 1 C6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W91 39 HETSYN W91 WIN56291 HETNAM W91 5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PR HETNAM 2 W91 OPYL)-3-METHYL ISOXAZOLE FORMUL W91 C16 H16 Cl2 N2 O3 RESIDUE WAC 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C29 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C4 C8 C13 H9 CONECT C10 4 C8 N11 C16 H10 CONECT N11 3 C10 C12 C19 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C9 C12 O46 CONECT C16 4 C10 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 N11 C18 H191 H192 CONECT C29 4 N7 C30 H291 H292 CONECT C30 4 C29 C33 H301 H302 CONECT C33 4 C30 N36 H331 H332 CONECT N36 3 C33 S39 H36 CONECT S39 4 N36 C40 O44 O45 CONECT C40 4 S39 C41 C42 H40 CONECT C41 4 C40 H411 H412 H413 CONECT C42 4 C40 H421 H422 H423 CONECT O44 1 S39 CONECT O45 1 S39 CONECT O46 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H36 1 N36 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET WAC 59 HETNAM WAC N-{3-[(7AR,12AS,12BS)-7-OXO-1,3,4,6,7,7A,12A,12B-OCTAHY HETNAM 2 WAC DROINDOLO[2,3-A]QUINOLIZIN-12(2H)-YL]PROPYL}PROPANE-2-S HETNAM 3 WAC ULFONAMIDE FORMUL WAC C21 H31 N3 O3 S1 RESIDUE WAI 56 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 N34 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 N12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C11 CONECT C11 3 N10 N12 N13 CONECT N12 2 C7 C11 CONECT N13 3 C11 C14 H13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 CL24 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C17 H201 H202 H203 CONECT CL24 1 C16 CONECT N34 3 C3 C35 C39 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 C36 C38 C48 CONECT C38 4 N37 C39 H381 H382 CONECT C39 4 N34 C38 H391 H392 CONECT C48 4 N37 C49 H481 H482 CONECT C49 4 C48 N52 H491 H492 CONECT N52 3 C49 H521 H522 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H13 1 N13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 END HET WAI 56 HETNAM WAI 4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3 HETNAM 2 WAI -CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE FORMUL WAI C22 H26 Cl1 N7 RESIDUE WAY 51 CONECT C1 3 C2 C6 N20 CONECT C2 3 C1 CF2 C10 CONECT CF2 3 C2 CH HF2 CONECT CH 3 CF2 CF1 HH CONECT CF1 3 CH C6 HF1 CONECT C6 3 C1 CF1 CE CONECT C10 3 C2 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 O13 H14 CONECT O13 2 N12 H15 CONECT CE 4 C6 HE1 HE2 HE3 CONECT N20 3 C1 S21 CD CONECT S21 4 N20 C35 O50 O51 CONECT CD 4 N20 C27 HD1 HD2 CONECT CK 3 CM CI HK CONECT CM 3 CK N25 HL CONECT N25 2 CM CJ CONECT CJ 3 N25 C27 HJ CONECT C27 3 CD CJ CI CONECT CI 3 CK C27 HI CONECT C35 3 S21 CC1 CC2 CONECT CC1 3 C35 CB1 HC1 CONECT CB1 3 CC1 C38 HB1 CONECT C38 3 CB1 CB2 O45 CONECT CB2 3 C38 CC2 HB2 CONECT CC2 3 C35 CB2 HC2 CONECT O45 2 C38 CA CONECT CA 4 O45 HA1 HA2 HA3 CONECT O50 1 S21 CONECT O51 1 S21 CONECT HF2 1 CF2 CONECT HH 1 CH CONECT HF1 1 CF1 CONECT H14 1 N12 CONECT H15 1 O13 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HK 1 CK CONECT HL 1 CM CONECT HJ 1 CJ CONECT HI 1 CI CONECT HC1 1 CC1 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HC2 1 CC2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA END HET WAY 51 HETSYN WAY WAY-151693 HETNAM WAY N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLME HETNAM 2 WAY THYL-AMINO]-3-METHYL-BENZAMIDE FORMUL WAY C21 H21 N3 O5 S1 RESIDUE WBT 58 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N28 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N10 C12 C27 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C26 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 3 C16 C18 C26 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C14 N17 C27 CONECT C27 3 C11 C26 H27 CONECT N28 3 C4 C29 C33 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 N28 C32 H331 H332 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET WBT 58 HETNAM WBT 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H HETNAM 2 WBT -INDOL-6-YL]BENZAMIDE FORMUL WBT C26 H25 F1 N4 O2 RESIDUE WBU 14 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 N01 CONECT C6 3 N1 C5 H6 CONECT N01 3 C5 H011 H012 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H011 1 N01 CONECT H012 1 N01 END HET WBU 14 HETNAM WBU 5-AMINO-1H-PYRIMIDINE-2,4-DIONE FORMUL WBU C4 H5 N3 O2 RESIDUE WCC 8 CONECT NI 3 S1 S3 S4 CONECT FE1 3 S2 S3 S4 CONECT FE3 3 S1 S2 S4 CONECT FE4 3 S1 S2 S3 CONECT S1 3 NI FE3 FE4 CONECT S2 3 FE1 FE3 FE4 CONECT S3 3 NI FE1 FE4 CONECT S4 3 NI FE1 FE3 END HET WCC 8 HETSYN WCC C CLUSTER CUBANE HETNAM WCC FE(3)-NI(1)-S(4) CLUSTER FORMUL WCC Fe3 Ni1 S4 RESIDUE WIA 25 CONECT C1 4 O1 C2 O5 H1 CONECT CM 4 O1 HMC1 HMC2 HMC3 CONECT O1 2 C1 CM CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 S1 H6 CONECT S1 1 C6 CONECT H1 1 C1 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET WIA 25 HETNAM WIA METHYL(6S)-1-THIO-L-MANNO-HEXODIALDO-6,2-PYRANOSIDE FORMUL WIA C7 H12 O5 S1 RESIDUE WO2 82 CONECT O1 2 W7 W8 CONECT O2 2 W3 W4 CONECT O3 2 W11 W12 CONECT O4 2 W5 W6 CONECT O5 2 W1 W2 CONECT O6 2 W9 W10 CONECT O7 2 W1 W5 CONECT O8 2 W3 W11 CONECT O9 2 W7 W9 CONECT O10 2 W11 W16 CONECT O11 2 W3 W16 CONECT O12 2 W9 W18 CONECT O13 2 W7 W18 CONECT O14 2 W1 W9 CONECT O15 2 W3 W7 CONECT O16 2 W5 W11 CONECT O17 2 W16 W17 CONECT O18 2 W17 W18 CONECT O19 2 W16 W18 CONECT O20 1 W9 CONECT O21 1 W1 CONECT O22 1 W5 CONECT O23 1 W11 CONECT O24 1 W3 CONECT O25 1 W7 CONECT O26 1 W18 CONECT O27 1 W17 CONECT O28 2 W2 W6 CONECT O29 2 W4 W12 CONECT O30 2 W8 W10 CONECT O31 2 W2 W14 CONECT O32 2 W6 W14 CONECT O33 2 W12 W13 CONECT O34 2 W4 W13 CONECT O35 2 W10 W15 CONECT O36 2 W8 W15 CONECT O37 2 W2 W10 CONECT O38 2 W4 W8 CONECT O39 2 W6 W12 CONECT O40 2 W13 W14 CONECT O41 2 W14 W15 CONECT O42 2 W13 W15 CONECT O43 1 W10 CONECT O44 1 W2 CONECT O45 1 W6 CONECT O46 1 W12 CONECT O47 1 W4 CONECT O48 1 W8 CONECT O49 1 W15 CONECT O50 1 W14 CONECT O51 1 W13 CONECT O52 2 W1 W17 CONECT O53 2 W5 W17 CONECT O54 1 W16 CONECT P1 4 OP1 OP2 OP3 OP4 CONECT OP1 3 W5 W11 P1 CONECT OP2 3 W3 W7 P1 CONECT OP3 3 W1 W9 P1 CONECT OP4 4 W16 W17 W18 P1 CONECT P2 4 OP5 OP6 OP7 OP8 CONECT OP5 3 W6 W12 P2 CONECT OP6 3 W4 W8 P2 CONECT OP7 3 W2 W10 P2 CONECT OP8 4 W13 W14 W15 P2 END HET WO2 82 HETNAM WO2 OCTADECATUNGSTENYL DIPHOSPHATE FORMUL WO2 O62 P2 W18 RESIDUE WO3 16 CONECT O 3 WA WB WC CONECT O1A 1 WA CONECT O2A 1 WA CONECT O3A 2 WA WB CONECT O4A 1 WA CONECT O1B 1 WB CONECT O2B 1 WB CONECT O3B 2 WB WC CONECT O4B 1 WB CONECT O1C 1 WC CONECT O2C 1 WC CONECT O3C 2 WA WC CONECT O4C 1 WC END HET WO3 16 HETNAM WO3 TRI-TUNGSTEN(VI) OXIDE COMPLEX FORMUL WO3 O13 W3 RESIDUE WO4 5 CONECT W 4 O1 O2 O3 O4 CONECT O1 1 W CONECT O2 1 W CONECT O3 1 W CONECT O4 1 W END HET WO4 5 HETNAM WO4 TUNGSTATE(VI)ION FORMUL WO4 O4 W1 2- RESIDUE WO5 11 CONECT O1 2 W H1 CONECT O2 2 W H2 CONECT O3 2 W H3 CONECT O4 2 W H4 CONECT O5 2 W H5 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 O4 CONECT H5 1 O5 END HET WO5 11 HETNAM WO5 TUNGSTATE(VI) ION FORMUL WO5 H5 O5 W1 RESIDUE WR1 55 CONECT O4 1 C15 CONECT C15 3 O4 O5 N2 CONECT O5 2 C15 C16 CONECT C16 4 O5 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N2 3 C15 C7 HN2 CONECT C7 4 N2 C8 C6 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C6 3 C7 O3 N1 CONECT O3 1 C6 CONECT N1 3 C6 C4 HN1 CONECT C4 4 N1 C5 C3 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C3 3 C4 O2 C2 CONECT O2 1 C3 CONECT C2 4 C3 C1 H21A H22A CONECT C1 4 C2 O1 H11A H12A CONECT O1 2 C1 HO1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT HO1 1 O1 END HET WR1 55 HETNAM WR1 NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL HETNAM 2 WR1 -2-OXOBUTYL]-L-PHENYLALANINAMIDE FORMUL WR1 C22 H26 N2 O5 RESIDUE WRA 42 CONECT C1 4 N2 N6 CM1 CM2 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 NH1 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 NH2 CONECT N6 3 C1 C5 O7 CONECT O7 2 N6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 CL1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CL2 CONECT C16 3 C15 C17 CL3 CONECT C17 3 C12 C16 H17 CONECT CM1 4 C1 H11 H12 H13 CONECT CM2 4 C1 H21 H22 H23 CONECT NH1 3 C3 HH11 HH12 CONECT NH2 3 C5 HH21 HH22 CONECT CL1 1 C13 CONECT CL2 1 C15 CONECT CL3 1 C16 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H11 1 CM1 CONECT H12 1 CM1 CONECT H13 1 CM1 CONECT H21 1 CM2 CONECT H22 1 CM2 CONECT H23 1 CM2 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET WRA 42 HETSYN WRA 4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOR HETSYN 2 WRA OPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE HETNAM WRA 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6- HETNAM 2 WRA DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE FORMUL WRA C14 H18 Cl3 N5 O2 RESIDUE WRB 42 CONECT C1 4 N2 N6 CM1 CM2 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 NH1 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 NH2 CONECT N6 3 C1 C5 O7 CONECT O7 2 N6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C15 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C17 H141 CONECT C15 3 C12 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C14 C16 BR CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT NH1 3 C3 HN11 HN12 CONECT NH2 3 C5 HN21 HN22 CONECT BR 1 C17 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN11 1 NH1 CONECT HN12 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET WRB 42 HETSYN WRB BROMO-WR99210 HETNAM WRB 1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-DIHYDR HETNAM 2 WRB O-[1,3,5]TRIAZINE-2,4-DIAMINE FORMUL WRB C14 H20 Br1 N5 O2 RESIDUE WRR 41 CONECT C1 3 C14 C15 C19 CONECT C2 4 C3 C6 C13 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 O3 HC4 CONECT C5 4 C4 HC1 HA2 HC3 CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C12 HC01 CONECT C11 3 C13 O1 O2 CONECT C12 3 C6 C10 HC21 CONECT C13 3 C2 C11 C14 CONECT C14 3 C1 C13 O4 CONECT C15 3 C1 C16 HC51 CONECT C16 3 C15 C17 HC61 CONECT C17 3 C16 C18 HC71 CONECT C18 3 C17 C19 HC81 CONECT C19 3 C1 C18 O1 CONECT O1 2 C11 C19 CONECT O2 1 C11 CONECT O3 2 C4 HO3 CONECT O4 2 C14 HO4 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC4 1 C4 CONECT HC1 1 C5 CONECT HA2 1 C5 CONECT HC3 1 C5 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC21 1 C12 CONECT HC51 1 C15 CONECT HC61 1 C16 CONECT HC71 1 C17 CONECT HC81 1 C18 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET WRR 41 HETSYN WRR WARFARIN R-(+) HETNAM WRR 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROME HETNAM 2 WRR N-2-ONE FORMUL WRR C19 H18 O4 RESIDUE WRS 41 CONECT C1 3 C14 C15 C19 CONECT C2 4 C3 C6 C13 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 O3 HC4 CONECT C5 4 C4 HC1 HA2 HC3 CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C12 HC01 CONECT C11 3 C13 O1 O2 CONECT C12 3 C6 C10 HC21 CONECT C13 3 C2 C11 C14 CONECT C14 3 C1 C13 O4 CONECT C15 3 C1 C16 HC51 CONECT C16 3 C15 C17 HC61 CONECT C17 3 C16 C18 HC71 CONECT C18 3 C17 C19 HC81 CONECT C19 3 C1 C18 O1 CONECT O1 2 C11 C19 CONECT O2 1 C11 CONECT O3 2 C4 HO3 CONECT O4 2 C14 HO4 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC4 1 C4 CONECT HC1 1 C5 CONECT HA2 1 C5 CONECT HC3 1 C5 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC21 1 C12 CONECT HC51 1 C15 CONECT HC61 1 C16 CONECT HC71 1 C17 CONECT HC81 1 C18 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET WRS 41 HETSYN WRS WARFARIN S-(-) HETNAM WRS 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROME HETNAM 2 WRS N-2-ONE FORMUL WRS C19 H18 O4 RESIDUE WSK 40 CONECT C0 3 C1 C5 BR2 CONECT N0 3 C3 C7 C12 CONECT O0 2 C13 H13 CONECT C1 3 C0 C2 H1 CONECT N1 3 C14 C15 C16 CONECT C2 3 C1 C3 H2 CONECT C3 3 N0 C2 C4 CONECT C4 3 C3 C5 C6 CONECT C5 3 C0 C4 H3 CONECT C6 3 C4 C7 C11 CONECT C7 3 N0 C6 C8 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 BR1 CONECT C11 3 C6 C10 H6 CONECT C12 4 N0 C13 H8 H9 CONECT C13 4 O0 C12 C14 H10 CONECT C14 4 N1 C13 H11 H12 CONECT C15 4 N1 H17 H18 H19 CONECT C16 4 N1 H14 H15 H16 CONECT BR1 1 C10 CONECT BR2 1 C0 CONECT H13 1 O0 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 END HET WSK 40 HETSYN WSK (S)-WISKOSTATIN HETNAM WSK (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO) HETNAM 2 WSK PROPAN-2-OL FORMUL WSK C17 H18 Br2 N2 O1 RESIDUE WST 39 CONECT C1 3 C2 C7 C13 CONECT C2 3 C1 O3 C4 CONECT O3 2 C2 HO3 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 C11 C18 H9 CONECT C11 4 C9 C13 C17 H11 CONECT C13 4 C1 C11 C15 H13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C11 C16 H171 H172 CONECT C18 3 C9 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O22 C23 CONECT O22 2 C21 HO22 CONECT C23 3 C21 C24 H23 CONECT C24 3 C18 C23 H24 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H24 1 C24 END HET WST 39 HETNAM WST (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDR HETNAM 2 WST OCYCLOPENTA[C]CHROMEN-9-OL FORMUL WST C18 H18 O3 RESIDUE WW7 43 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C11 HN1 CONECT C4 3 C3 C10 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 S1 C2 C9 CONECT C9 3 C1 C10 C8 CONECT C10 3 C4 C9 C5 CONECT CL1 1 C5 CONECT C5 3 C10 CL1 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C14 4 C13 C15 H141 H142 CONECT C13 4 C12 C14 H131 H132 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N2 H161 H162 CONECT N2 3 C16 HN21 HN22 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET WW7 43 HETNAM WW7 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE FORMUL WW7 C16 H21 Cl1 N2 O2 S1 RESIDUE WWF 61 CONECT O1B 2 PB H1B CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB H2B CONECT O3B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5G CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5G 2 PA C5B CONECT C5B 4 O5G C5A H5B1 H5B2 CONECT C5A 4 C5B C5 H5A1 H5A2 CONECT C5 3 C5A C4 S1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT S1 2 C5 C2 CONECT C2 3 S1 C8 N3 CONECT C8 4 C2 O9 C9 H8 CONECT O9 2 C8 H9 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT N3 3 C4 C2 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H1B 1 O1B CONECT H2B 1 O2B CONECT H1A 1 O1A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H8 1 C8 CONECT H9 1 O9 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET WWF 61 HETNAM WWF C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN FORMUL WWF C17 H29 N4 O8 P2 S1 1+ RESIDUE WY2 37 CONECT S1 2 C2 C61 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 N4 C31 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 C61 CONECT C7 3 C6 O8 O8A CONECT O8 1 C7 CONECT O8A 2 C7 H8A CONECT C61 4 S1 C6 C62 H61 CONECT C62 3 C61 C66 N63 CONECT C66 3 C62 N65 H66 CONECT N65 3 C66 C64 C68 CONECT C64 3 N65 N63 S66 CONECT N63 2 C62 C64 CONECT S66 2 C64 C67 CONECT C67 3 S66 C68 C71 CONECT C68 3 N65 C67 C69 CONECT C69 4 C68 C70 H691 H692 CONECT C70 4 C69 C71 H701 H702 CONECT C71 4 C67 C70 H711 H712 CONECT C31 3 C3 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 H33 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H8A 1 O8A CONECT H61 1 C61 CONECT H66 1 C66 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H33 1 O33 END HET WY2 37 HETNAM WY2 (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL HETNAM 2 WY2 ]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID FORMUL WY2 C15 H13 N3 O4 S2 RESIDUE WY4 34 CONECT S1 2 C2 C61 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 N4 C31 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 HC5 CONECT C6 3 C5 C7 C61 CONECT C7 3 C6 O8 HC7 CONECT O8 1 C7 CONECT C31 3 C3 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 HO1 CONECT C61 4 S1 C6 C62 H61 CONECT C62 3 C61 N63 C66 CONECT N63 2 C62 C64 CONECT C64 3 N63 N65 C67 CONECT N65 3 C64 C66 C70 CONECT C66 3 C62 N65 H66 CONECT C67 4 C64 O68 H671 H672 CONECT O68 2 C67 C69 CONECT C69 4 O68 C70 H691 H692 CONECT C70 4 N65 C69 H701 H702 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT H61 1 C61 CONECT H66 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT HO1 1 O33 END HET WY4 34 HETNAM WY4 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FOR HETNAM 2 WY4 MYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID FORMUL WY4 C13 H13 N3 O4 S1 RESIDUE X 74 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 C5 C8A CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1 3 O1 C2A C12 CONECT O1 1 C1 CONECT C2A 4 C1 C3 H2A1 H2A2 CONECT C3 4 C2A C3A H31 H32 CONECT C3A 3 C3 C4A C12 CONECT C4A 3 C3A C4B C10 CONECT C4B 3 C4A O4 C5B CONECT O4 2 C4B CM CONECT CM 4 O4 HM1 HM2 HM3 CONECT C5B 3 C4B C5M H5B CONECT C5M 3 C5B O6A C9B CONECT O6A 2 C5M C6A CONECT C6A 4 O6A O7 C9A H6A CONECT O7 2 C6A C8A CONECT C8A 4 N7 O7 C9 H8A CONECT C9 4 C8A O9 C9A H9 CONECT O9 2 C9 HO9 CONECT C9A 4 C6A C9 C9B H9A CONECT C9B 3 C5M C9A C10 CONECT C10 3 C4A C9B O10 CONECT O10 2 C10 C11 CONECT C11 3 O10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C1 C3A C11 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H5B 1 C5B CONECT H6A 1 C6A CONECT H8A 1 C8A CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H9A 1 C9A END HET X 74 HETNAM X 2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOX HETNAM 2 X IN)GUANOSINE MONOPHOSPHATE FORMUL X C27 H27 N5 O14 P1 1+ RESIDUE X04 28 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N2 N1 CONECT N2 3 C6 HN21 HN22 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 3 C4 O1 H4A CONECT O1 1 C4A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A END HET X04 28 HETSYN X04 6-AMINO-PYRIDOXAL-5'-PHOSPHATE HETNAM X04 (2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL HETNAM 2 X04 DIHYDROGEN PHOSPHATE FORMUL X04 C8 H11 N2 O6 P1 RESIDUE X1P 25 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 P CONECT P 4 O1 O1P O2P O3P CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 END HET X1P 25 HETNAM X1P 1-O-PHOSPHONO-ALPHA-D-XYLOPYRANOSE FORMUL X1P C5 H11 O8 P1 RESIDUE X2F 19 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT F2 1 C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET X2F 19 HETNAM X2F 2-DEOXY-2-FLUORO XYLOPYRANOSE FORMUL X2F C5 H9 F1 O4 RESIDUE X41 98 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 3 C11 C13 H21 CONECT C13 3 C12 C14 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 C17 H27 H28 CONECT C17 4 C16 H29 H30 H31 CONECT O7 2 C2 C18 CONECT C18 3 O7 O8 C19 CONECT O8 1 C18 CONECT C19 4 C18 C20 H32 H33 CONECT C20 4 C19 C21 H34 H35 CONECT C21 4 C20 C22 H36 H37 CONECT C22 4 C21 C23 H38 H39 CONECT C23 4 C22 C24 H40 H41 CONECT C24 4 C23 C25 H42 H43 CONECT C25 4 C24 C26 H44 H45 CONECT C26 4 C25 C27 H46 H47 CONECT C27 4 C26 C28 H48 H49 CONECT C28 4 C27 C29 H50 H51 CONECT C29 4 C28 C30 H52 H53 CONECT C30 4 C29 C31 H54 H55 CONECT C31 4 C30 H56 H57 H58 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C19 CONECT H33 1 C19 CONECT H34 1 C20 CONECT H35 1 C20 CONECT H36 1 C21 CONECT H37 1 C21 CONECT H38 1 C22 CONECT H39 1 C22 CONECT H40 1 C23 CONECT H41 1 C23 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H44 1 C25 CONECT H45 1 C25 CONECT H46 1 C26 CONECT H47 1 C26 CONECT H48 1 C27 CONECT H49 1 C27 CONECT H50 1 C28 CONECT H51 1 C28 CONECT H52 1 C29 CONECT H53 1 C29 CONECT H54 1 C30 CONECT H55 1 C30 CONECT H56 1 C31 CONECT H57 1 C31 CONECT H58 1 C31 END HET X41 98 HETNAM X41 1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCERO-3-PHOSPHATE FORMUL X41 C31 H58 O8 P1 1- RESIDUE X4A 25 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4A O4' C3' CONECT O4A 2 C4' H4A CONECT O4' 2 C4' C1' CONECT C1' 4 O4' O1A C2' H1' CONECT O1A 2 C1' H1A CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4A 1 O4A CONECT H1' 1 C1' CONECT H1A 1 O1A CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' END HET X4A 25 HETNAM X4A [(2R,3S,5S)-2,3,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HETNAM 2 X4A DIHYDROGEN PHOSPHATE FORMUL X4A C5 H11 O8 P1 RESIDUE X7O 22 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N1 HC2 CONECT C3 4 C2 C4 C6 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 N1 N2 HC5 CONECT C6 4 C3 HC61 HC62 HC63 CONECT O1 1 C1 CONECT N1 3 C2 C5 HN1 CONECT N2 3 C5 HN21 HN22 CONECT O2 2 C1 HO2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO2 1 O2 END HET X7O 22 HETNAM X7O 5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID FORMUL X7O C6 H12 N2 O2 RESIDUE X81 122 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H54 H21 CONECT C13 4 C12 C14 H56 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 C17 H27 H28 CONECT C17 4 C16 C18 H29 H30 CONECT C18 4 C17 C19 H31 H32 CONECT C19 4 C18 C20 H33 H34 CONECT C20 4 C19 C21 H35 H36 CONECT C21 4 C20 H37 H38 H39 CONECT O7 2 C2 C22 CONECT C22 3 O7 O8 C23 CONECT O8 1 C22 CONECT C23 4 C22 C24 H40 H41 CONECT C24 4 C23 C25 H42 H43 CONECT C25 4 C24 C26 H44 H45 CONECT C26 4 C25 C27 H46 H47 CONECT C27 4 C26 C28 H48 H49 CONECT C28 4 C27 C29 H50 H51 CONECT C29 4 C28 C30 H52 H53 CONECT C30 3 C29 C31 H55 CONECT C31 3 C30 C32 H57 CONECT C32 4 C31 C33 H58 H59 CONECT C33 4 C32 C34 H60 H61 CONECT C34 4 C33 C35 H62 H63 CONECT C35 4 C34 C36 H64 H65 CONECT C36 4 C35 C37 H66 H67 CONECT C37 4 C36 C38 H68 H69 CONECT C38 4 C37 C39 H70 H71 CONECT C39 4 C38 H72 H73 H74 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H54 1 C12 CONECT H21 1 C12 CONECT H56 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C23 CONECT H41 1 C23 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H44 1 C25 CONECT H45 1 C25 CONECT H46 1 C26 CONECT H47 1 C26 CONECT H48 1 C27 CONECT H49 1 C27 CONECT H50 1 C28 CONECT H51 1 C28 CONECT H52 1 C29 CONECT H53 1 C29 CONECT H55 1 C30 CONECT H57 1 C31 CONECT H58 1 C32 CONECT H59 1 C32 CONECT H60 1 C33 CONECT H61 1 C33 CONECT H62 1 C34 CONECT H63 1 C34 CONECT H64 1 C35 CONECT H65 1 C35 CONECT H66 1 C36 CONECT H67 1 C36 CONECT H68 1 C37 CONECT H69 1 C37 CONECT H70 1 C38 CONECT H71 1 C38 CONECT H72 1 C39 CONECT H73 1 C39 CONECT H74 1 C39 END HET X81 122 HETNAM X81 1-STEAROYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHATE FORMUL X81 C39 H74 O8 P1 1- RESIDUE X9Q 37 CONECT CD1 3 CE1 CG2 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG2 HD2 CONECT CG2 3 CD1 CD2 CB2 CONECT CB2 4 CG2 CA2 HB21 HB22 CONECT CA2 3 CB2 C2 N2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N2 2 CA2 C1 CONECT C1 4 N2 CA1 N3 H1 CONECT CA1 4 C1 CB1 N1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT N1 3 CA1 HN11 HN12 CONECT N3 3 C2 C1 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1 1 C1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET X9Q 37 HETSYN X9Q CHROMOPHORE (ALA, PHE, GLY) HETNAM X9Q {(2S)-2-[(1S)-1-AMINOETHYL]-4-BENZYL-5-OXO-2,5-DIHYDRO- HETNAM 2 X9Q 1H-IMIDAZOL-1-YL}ACETIC ACID FORMUL X9Q C14 H17 N3 O3 RESIDUE XAA 20 CONECT C5 3 N1 C4 HC5 CONECT N1 2 C5 C2 CONECT C4 3 C5 S3 HC4 CONECT C2 3 N1 S3 C6 CONECT S3 2 C4 C2 CONECT C6 4 C2 N7 C8 HC6 CONECT N7 3 C6 HN71 HN72 CONECT C8 4 C6 C9 O10 HC8 CONECT C9 4 C8 HC1 HC2 HC3 CONECT O10 2 C8 H10 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC8 1 C8 CONECT HC1 1 C9 CONECT HC2 1 C9 CONECT HC3 1 C9 CONECT H10 1 O10 END HET XAA 20 HETNAM XAA (1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL FORMUL XAA C6 H10 N2 O1 S1 RESIDUE XAD 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' C4' O5' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' O5' N9 H1' CONECT O5' 2 C5' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET XAD 39 HETSYN XAD 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL ADENINE HETNAM XAD 9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOS HETNAM 2 XAD YL)-9H-PURIN-6-AMINE FORMUL XAD C11 H16 N5 O6 P1 RESIDUE XAE 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HO1P CONECT OP2 1 P CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT O5' 2 P C5' CONECT N9 3 C1' C8 C10 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C11 CONECT C5 3 C4 C6 CP CONECT C4 3 C5 N3 CD CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT C10 3 N9 C11 CD CONECT C11 3 N7 C10 CP CONECT CP 3 C5 C11 HP CONECT CD 3 C4 C10 HD CONECT O3' 2 C3' HO3' CONECT OP3 2 P HO3P CONECT HO1P 1 OP1 CONECT HO3P 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HP 1 CP CONECT HD 1 CD CONECT HO3' 1 O3' END HET XAE 42 HETNAM XAE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 XAE -3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE FORMUL XAE C14 H16 N5 O6 P1 RESIDUE XAL 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C7' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 N7 C6 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HOP3 1 OP3 END HET XAL 39 HETNAM XAL [(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-YL HETNAM 2 XAL ]METHYL DIHYDROGEN PHOSPHATE FORMUL XAL C12 H16 N5 O5 P1 RESIDUE XAN 15 CONECT N9 3 C4 C8 HN9 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HN9 1 N9 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT H8 1 C8 END HET XAN 15 HETNAM XAN XANTHINE FORMUL XAN C5 H4 N4 O2 RESIDUE XAO 46 CONECT C1 4 N C2 C7' H1 CONECT N 3 C1 HN1 HN2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C7' 4 C1 C1' H7'1 H7'2 CONECT C1' 4 C7' C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT H1 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET XAO 46 HETNAM XAO CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE FORMUL XAO C14 H29 N1 O2 RESIDUE XAP 16 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O1 H31 H32 CONECT O1 2 C3 N2 CONECT N2 3 O1 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET XAP 16 HETNAM XAP 3-AMINOOXY-1-AMINOPROPANE FORMUL XAP C3 H10 N2 O1 RESIDUE XAT 100 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C18 O4 CONECT C6 4 C1 C5 C7 O4 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HO3 CONECT O4 2 C5 C6 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C38 O24 CONECT C26 4 C21 C25 C27 O24 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C39 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C40 CONECT C34 3 C33 C35 H34 CONECT C35 3 C15 C34 H35 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O23 2 C23 H1 CONECT O24 2 C25 C26 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H1 1 O23 END HET XAT 100 HETSYN XAT VIOLAXANTHIN HETNAM XAT (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TET HETNAM 2 XAT RAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL FORMUL XAT C40 H56 O4 RESIDUE XBB 17 CONECT C2 3 N1 C3 HC2 CONECT N1 2 C2 C6 CONECT C3 4 C2 C4 HC31 HC32 CONECT C6 4 N1 C5 HC61 HC62 CONECT C5 4 C6 C4 N7 HC5 CONECT C4 4 C3 C5 HC41 HC42 CONECT N7 3 C5 HN71 HN72 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC5 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET XBB 17 HETNAM XBB (3S)-2,3,4,5-TETRAHYDROPYRIDIN-3-AMINE FORMUL XBB C5 H10 N2 RESIDUE XBP 30 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 P1 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P2 CONECT P1 4 O1 O1P O2P O3P CONECT P2 4 O5 O4P O5P O6P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET XBP 30 HETNAM XBP XYLULOSE-1,5-BISPHOSPHATE FORMUL XBP C5 H12 O11 P2 RESIDUE XC2 62 CONECT S6 2 C5 C6 CONECT C5 4 S6 C11 H5C1 H5C2 CONECT C11 4 C5 N10 C23 H11 CONECT N10 3 C11 C6 C10 CONECT C6 3 S6 N10 C7 CONECT C7 3 C6 C8 C22 CONECT C8 3 C7 C9 C24 CONECT C9 3 C8 C10 C26 CONECT C10 3 N10 C9 O25 CONECT O25 1 C10 CONECT C26 4 C9 N5 H261 H262 CONECT N5 3 C26 C1 C4 CONECT C1 4 N5 C2 H1C1 H1C2 CONECT C2 4 C1 O3 H2C1 H2C2 CONECT O3 2 C2 C34 CONECT C34 4 O3 C4 H341 H342 CONECT C4 4 N5 C34 H4C1 H4C2 CONECT C24 4 C8 C15 H241 H242 CONECT C15 3 C24 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C21 C16 CONECT C21 3 C17 C27 H21 CONECT C27 3 C21 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C16 H29 CONECT C16 3 C15 C17 C29 CONECT C22 4 C7 C31 C30 H22 CONECT C31 4 C22 C30 H311 H312 CONECT C30 4 C22 C31 H301 H302 CONECT C23 3 C11 O33 O32 CONECT O33 2 C23 H33 CONECT O32 1 C23 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H33 1 O33 END HET XC2 62 HETNAM XC2 (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTH HETNAM 2 XC2 YLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRI HETNAM 3 XC2 DINE-3-CARBOXYLIC ACID FORMUL XC2 C27 H28 N2 O4 S1 RESIDUE XCC 9 CONECT FE1 3 S2 S4 S3 CONECT FE2 1 S3 CONECT FE3 3 S1 S2 S4 CONECT FE4 3 S1 S2 S3 CONECT S1 3 FE3 FE4 NI CONECT S2 3 FE1 FE3 FE4 CONECT S4 2 FE1 FE3 CONECT S3 3 FE1 FE2 FE4 CONECT NI 1 S1 END HET XCC 9 HETSYN XCC C CLUSTER HETNAM XCC FE(4)-NI(1)-S(4) CLUSTER FORMUL XCC Fe4 Ni1 S4 RESIDUE XCL 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C7' C2' N1 H1' CONECT C6 3 C5 N1 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C1' C6 C2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HOP3 1 OP3 END HET XCL 37 HETNAM XCL [(1S,4R,6R)-6-HYDROXY-4-(CYTOSIN-9-YL)CYCLOHEX-2-EN-1-Y HETNAM 2 XCL L]METHYL DIHYDROGEN PHOSPHATE FORMUL XCL C11 H16 N3 O6 P1 RESIDUE XCS 43 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 1 P CONECT C6 3 C5 ND C8 CONECT C2 3 O2 N3 ND CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 CP CONECT OP1 2 P HO1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C8 C2' H1' CONECT ND 3 C6 C2 HND CONECT CP 3 C5 C7 HP CONECT CD 3 C8 C7 HD CONECT C8 3 C6 C1' CD CONECT C7 3 CP CD C7A CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HO3P CONECT HO3P 1 OP3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO1P 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HND 1 ND CONECT HP 1 CP CONECT HD 1 CD CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET XCS 43 HETNAM XCS (1R)-1-(4-AMINO-6-METHYL-2-OXO-1,2-DIHYDROQUINAZOLIN-8- HETNAM 2 XCS YL)-1,4-ANHYDRO-2-DEOXY-5-O-PHOSPHONO-D-ERYTHRO-PENTITO HETNAM 3 XCS L FORMUL XCS C14 H18 N3 O7 P1 RESIDUE XCT 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' O5' C4' H5' CONECT O5' 2 C5' C1' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O5' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C2 C4 CONECT N4 3 C4 HN41 HN42 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET XCT 37 HETSYN XCT 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL CYTOSINE HETNAM XCT 4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEX HETNAM 2 XCT OPYRANOSYL)PYRIMIDIN-2(1H)-ONE FORMUL XCT C10 H16 N3 O7 P1 RESIDUE XCY 52 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 CH HN4 CONECT C5 3 C6 C4 H5 CONECT NZ 3 CB HNZ1 HNZ2 CONECT CB 4 NZ CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 4 N4 CZ HH1 HH2 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET XCY 52 HETNAM XCY {5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN-1(2 HETNAM 2 XCY H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL DIHYDROGEN HETNAM 3 XCY PHOSPHATE FORMUL XCY C17 H23 N4 O7 P1 RESIDUE XDL 17 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 C3 O2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT O2 1 C2 CONECT H1 1 N1 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET XDL 17 HETSYN XDL (3S)-3-HYDROXYPIPERIDIN-2-ONE HETNAM XDL XYLOSE-DERIVED ISOFAGOMINE LACTAM FORMUL XDL C5 H9 N1 O2 RESIDUE XDN 20 CONECT C1 4 C2 N5 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 H51 H52 CONECT N5 3 C1 C5 HN5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN5 1 N5 END HET XDN 20 HETSYN XDN XYLOSE-DERIVED 1-DEOXY-NOJIRIMYCIN HETNAM XDN PIPERIDINE-3,4,5-TRIOL FORMUL XDN C5 H11 N1 O3 RESIDUE XDP 33 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O21 O22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 P1 CONECT O21 2 C2 HO21 CONECT O22 2 C2 HO22 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P2 CONECT P1 4 O1 O1P O2P O3P CONECT P2 4 O5 O4P O5P O6P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET XDP 33 HETNAM XDP D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE FORMUL XDP C5 H14 O12 P2 RESIDUE XE 1 END HET XE 1 HETNAM XE XENON FORMUL XE Xe1 RESIDUE XE4 63 CONECT C1 4 C2 C6 H11A H12 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O2 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 C15 CONECT C10 3 C5 H101 H102 CONECT O1 2 C2 HO1 CONECT O2 2 C4 HO2 CONECT C11 4 C9 C12 C16 H11 CONECT C12 4 C11 C13 C18 C26 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C9 C14 H151 H152 CONECT C16 4 C11 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C12 C17 C19 H18 CONECT C19 2 C18 C20 CONECT C20 2 C19 C21 CONECT C21 2 C20 C22 CONECT C22 2 C21 C23 CONECT C23 4 C22 C24 O3 C25 CONECT C24 4 C23 H241 H242 H243 CONECT O3 2 C23 HO3 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C12 H261 H262 H263 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HO3 1 O3 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET XE4 63 HETSYN XE4 21-NOR-CALCITRIOL-20(22),23-DIYNE HETNAM XE4 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)- HETNAM 2 XE4 OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METH HETNAM 3 XE4 YL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z) FORMUL XE4 C26 H34 O3 RESIDUE XED 46 CONECT C1 4 C2 N3 H1C1 H1C2 CONECT C2 4 C1 N4 H2C1 H2C2 CONECT N3 3 C1 C5 C8 CONECT N4 3 C2 C6 C7 CONECT C5 4 N3 C6 H5C1 H5C2 CONECT C6 4 N4 C5 H6C1 H6C2 CONECT C7 4 N4 H7C1 H7C2 H7C3 CONECT C8 3 N3 C9 C10 CONECT C9 3 C8 C12 O15 CONECT C10 3 C8 F11 C13 CONECT F11 1 C10 CONECT C12 3 C9 C14 N16 CONECT C13 3 C10 C14 H13 CONECT C14 3 C12 C13 C22 CONECT O15 2 C9 C19 CONECT N16 3 C12 C17 C18 CONECT C17 3 N16 C21 H17 CONECT C18 4 N16 C19 C20 H18 CONECT C19 4 O15 C18 H191 H192 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C17 C22 C24 CONECT C22 3 C14 C21 O26 CONECT O23 1 C24 CONECT C24 3 C21 O23 O25 CONECT O25 2 C24 H25 CONECT O26 1 C22 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H25 1 O25 END HET XED 46 HETNAM XED DEXTROFLOXACINE FORMUL XED C18 H20 F1 N3 O4 RESIDUE XGA 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HO1P CONECT OP2 1 P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C10 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C11 CONECT C4 3 C5 N3 CD CONECT C5 3 C4 C6 CP CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT C10 3 N9 C11 CD CONECT C11 3 N7 C10 CP CONECT CP 3 C5 C11 HP CONECT CD 3 C4 C10 HD CONECT O3' 2 C3' HO3' CONECT OP3 2 P HO3P CONECT HO1P 1 OP1 CONECT HO3P 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT HP 1 CP CONECT HD 1 CD CONECT HO3' 1 O3' END HET XGA 43 HETNAM XGA 6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFU HETNAM 2 XGA RANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE FORMUL XGA C14 H16 N5 O7 P1 RESIDUE XGL 40 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C7' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 O6 C5 N1 CONECT O6 1 C6 CONECT C5 3 N7 C6 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C6 C2 HN1 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT HOP3 1 OP3 END HET XGL 40 HETNAM XGL [(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-YL HETNAM 2 XGL ]METHYL DIHYDROGEN PHOSPHATE FORMUL XGL C12 H16 N5 O6 P1 RESIDUE XGU 40 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' O5' C4' H5' CONECT O5' 2 C5' C1' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O5' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET XGU 40 HETSYN XGU 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL GUANINE HETNAM XGU 2-AMINO-9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEX HETNAM 2 XGU OPYRANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE FORMUL XGU C11 H16 N5 O7 P1 RESIDUE XIF 19 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET XIF 19 HETSYN XIF XYLOSE-DERIVED ISOFAGOMINE HETNAM XIF PIPERIDINE-3,4-DIOL FORMUL XIF C5 H11 N1 O2 RESIDUE XIH 52 CONECT C5 3 C6 C3 N16 CONECT C6 3 C5 N7 N26 CONECT C8 3 N7 N9 N16 CONECT C10 4 N9 C11 H101 H102 CONECT C13 4 C15 C12 N14 H13 CONECT C15 4 C13 N9 H151 H152 CONECT C17 4 N16 C18 H171 H172 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 2 C23 N25 CONECT C28 3 N N26 O29 CONECT C 4 N H1 H2 H3 CONECT N 3 C28 C C3 CONECT C3 3 C5 N O CONECT O 1 C3 CONECT N7 2 C6 C8 CONECT N9 3 C8 C10 C15 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT N14 3 C13 H141 H142 CONECT N16 3 C5 C8 C17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C24 C18 CONECT N25 1 C24 CONECT N26 3 C6 C28 C27 CONECT C27 4 N26 H271 H272 H273 CONECT O29 1 C28 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H19 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET XIH 52 HETNAM XIH 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIO HETNAM 2 XIH XO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE FORMUL XIH C20 H23 N7 O2 RESIDUE XIL 35 CONECT C1 4 C2 O5 O4' H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT N1' 3 C2' C6' HN' CONECT C2' 3 N1' C3' O2' CONECT C3' 4 C2' O3' C4' H3' CONECT O2' 1 C2' CONECT O3' 2 C3' HO' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1 C4' CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 N1' C5' H6'1 H6'2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN' 1 N1' CONECT H3' 1 C3' CONECT HO' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' END HET XIL 35 HETNAM XIL 3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-YLOXY) HETNAM 2 XIL -PIPERIDIN-2-ONE FORMUL XIL C10 H17 N1 O7 RESIDUE XIM 22 CONECT C1 3 C2 N1 N21 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 N1 H51 H52 CONECT N1 3 C1 C5 C17 CONECT C17 3 N1 C18 H17 CONECT C18 3 C17 N21 H18 CONECT N21 2 C1 C18 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET XIM 22 HETSYN XIM XYLOSE-DERIVED IMIDAZOLE HETNAM XIM 5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL XIM C7 H10 N2 O3 RESIDUE XK2 84 CONECT C1 3 O1 N2 N7 CONECT O1 1 C1 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 C20 H21A H22A CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 N7 C61 H6 CONECT N7 3 C1 C6 C7 CONECT C7 4 N7 C70 H71A H72 CONECT C20 3 C2 C21 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 3 C20 C28 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C79 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 C77 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 H75 CONECT C76 3 C75 C77 H76 CONECT C77 3 C72 C76 C78 CONECT C78 3 C77 C79 H78 CONECT C79 3 C70 C78 H79 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H76 1 C76 CONECT H78 1 C78 CONECT H79 1 C79 END HET XK2 84 HETNAM XK2 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROX HETNAM 2 XK2 Y-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1 HETNAM 3 XK2 ,3-DIAZEPIN-2-ONE FORMUL XK2 C41 H38 N2 O3 RESIDUE XL1 9 CONECT CA 4 CB HA1 HA2 HA3 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HSG CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HSG 1 SG END HET XL1 9 HETNAM XL1 ETHANETHIOL FORMUL XL1 C2 H6 S1 RESIDUE XLC 57 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C1 C9 HN7 CONECT C9 3 N7 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 N17 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C13 C15 HC14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C11 C15 HC16 CONECT N17 3 C12 C19 HN17 CONECT C19 3 N17 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 S22 C25 CONECT S22 2 C21 C23 CONECT C23 3 S22 C24 HC23 CONECT C24 3 C23 C25 C26 CONECT C25 3 C21 C24 CL3 CONECT CL3 1 C25 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C29 C34 CONECT C29 4 N27 C30 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C33 C35 CONECT C33 4 N31 C34 H331 H332 CONECT C34 4 N27 C33 H341 H342 CONECT C35 4 N31 H351 H352 H353 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HN7 1 N7 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC16 1 C16 CONECT HN17 1 N17 CONECT HC23 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET XLC 57 HETNAM XLC 3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL HETNAM 2 XLC ]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENE HETNAM 3 XLC CARBOXAMIDE FORMUL XLC C24 H23 Cl3 N4 O2 S1 RESIDUE XLD 56 CONECT C1 3 N2 C6 N7 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 HC3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C1 C9 HN7 CONECT C9 3 N7 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 N19 CONECT C13 3 C12 C14 O17 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C11 C15 H161 CONECT O17 2 C13 C18 CONECT C18 4 O17 H181 H182 H183 CONECT N19 3 C12 C20 H191 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 3 C20 S23 C26 CONECT S23 2 C22 C24 CONECT C24 3 S23 C25 H241 CONECT C25 3 C24 C26 C28 CONECT C26 3 C22 C25 CL3 CONECT CL3 1 C26 CONECT C28 4 C25 N29 H281 H282 CONECT N29 3 C28 C31 C32 CONECT C31 4 N29 H311 H312 H313 CONECT C32 3 N29 N33 O36 CONECT N33 2 C32 C34 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C32 C35 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HN7 1 N7 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 N19 CONECT H241 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 END HET XLD 56 HETNAM XLD 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CA HETNAM 2 XLD RBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)ME HETNAM 3 XLD THYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE FORMUL XLD C23 H20 Cl3 N5 O4 S1 RESIDUE XLM 44 CONECT C1 4 C2 O5 O3' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H5C1 H5C2 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 4 O1' H7'1 H7'2 H7'3 CONECT O1' 2 C1' C7' CONECT O2' 2 C2' HD CONECT O3' 2 C1 C3' CONECT O4' 2 C4' HE CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT HD 1 O2' CONECT HE 1 O4' CONECT H6' 1 O6' END HET XLM 44 HETNAM XLM METHYL 3-O-BETA-D-XYLOPYRANOSYL-ALPHA-D-MANNOPYRANOSIDE FORMUL XLM C12 H22 O10 RESIDUE XLS 20 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET XLS 20 HETNAM XLS D-XYLOSE (LINEAR FORM) FORMUL XLS C5 H10 O5 RESIDUE XMA 67 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H8 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 O14 N18 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 3 O16 C17 N24 CONECT O16 1 C15 CONECT C17 4 C15 N18 H171 H172 CONECT N18 3 S12 C17 C23 CONECT C19 4 C20 C23 N24 O34 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 C22 CONECT C22 4 O21 H221 H222 H223 CONECT C23 4 N18 C19 H231 H232 CONECT N24 3 C15 C19 C25 CONECT C25 4 N24 C33 H251 H252 CONECT C26 3 C29 N36 H26 CONECT N27 3 C28 C30 C32 CONECT C28 3 N27 C29 C31 CONECT C29 3 C26 C28 H29 CONECT C30 4 N27 C35 H301 H302 CONECT C31 3 C28 C37 H31 CONECT C32 4 N27 C38 H321 H322 CONECT C33 4 C25 O34 C35 C38 CONECT O34 2 C19 C33 CONECT C35 4 C30 C33 H351 H352 CONECT N36 2 C26 C37 CONECT C37 3 C31 N36 H37 CONECT C38 4 C32 C33 H381 H382 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 END HET XMA 67 HETNAM XMA (-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A- HETNAM 2 XMA (METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A HETNAM 3 XMA ]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE FORMUL XMA C27 H29 Cl1 N4 O5 S1 RESIDUE XMB 75 CONECT C1 3 O2 N3 C25 CONECT O2 1 C1 CONECT N3 3 C1 C4 C9 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 S6 H51 H52 CONECT S6 4 C5 O7 O8 C10 CONECT O7 1 S6 CONECT O8 1 S6 CONECT C9 4 N3 C10 H91 H92 CONECT C10 4 S6 C9 H101 H102 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C15 S22 CONECT C13 3 C14 C16 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C12 C14 H15 CONECT C16 3 C11 C13 C17 CONECT C17 3 C16 C19 H17 CONECT C18 3 C13 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 CL21 CONECT CL21 1 C20 CONECT S22 4 C12 O23 N24 O28 CONECT O23 1 S22 CONECT N24 3 S22 C26 H24 CONECT C25 4 C1 C26 N27 H25 CONECT C26 4 N24 C25 H261 H262 CONECT N27 3 C25 C29 H27 CONECT O28 1 S22 CONECT C29 4 N27 C37 H291 H292 CONECT C30 3 C33 N39 H30 CONECT N31 3 C32 C34 C36 CONECT C32 3 N31 C33 C35 CONECT C33 3 C30 C32 H33 CONECT C34 4 N31 C38 H341 H342 CONECT C35 3 C32 C40 H35 CONECT C36 4 N31 C41 H361 H362 CONECT C37 4 C29 C38 C41 H37 CONECT C38 4 C34 C37 H381 H382 CONECT N39 2 C30 C40 CONECT C40 3 C35 N39 H40 CONECT C41 4 C36 C37 H411 H412 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 END HET XMB 75 HETNAM XMB 4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1- HETNAM 2 XMB OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PRO HETNAM 3 XMB PYL]-THIOMORPHOLINE-1,1-DIOXIDE FORMUL XMB C28 H34 Cl1 N5 O5 S2 RESIDUE XMC 76 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H8 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 N17 O29 CONECT O13 1 S12 CONECT C14 3 O15 C16 N28 CONECT O15 1 C14 CONECT C16 4 C14 N17 H161 H162 CONECT N17 3 S12 C16 C27 CONECT C18 4 C19 C27 N28 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C25 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C26 CONECT C25 4 N21 C26 H251 H252 CONECT C26 4 O24 C25 H261 H262 CONECT C27 4 N17 C18 H271 H272 CONECT N28 3 C14 C18 C30 CONECT O29 1 S12 CONECT C30 4 N28 C38 H301 H302 CONECT C31 3 C34 N40 H31 CONECT N32 3 C33 C35 C37 CONECT C33 3 N32 C34 C36 CONECT C34 3 C31 C33 H34 CONECT C35 4 N32 C39 H351 H352 CONECT C36 3 C33 C41 H36 CONECT C37 4 N32 C42 H371 H372 CONECT C38 4 C30 C39 C42 H38 CONECT C39 4 C35 C38 H391 H392 CONECT N40 2 C31 C41 CONECT C41 3 C36 N40 H41 CONECT C42 4 C37 C38 H421 H422 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 END HET XMC 76 HETNAM XMC 4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-( HETNAM 2 XMC 4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBON HETNAM 3 XMC YL]MORPHOLINE FORMUL XMC C30 H34 Cl1 N5 O5 S1 RESIDUE XMD 70 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H8 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 N21 O26 CONECT O13 1 S12 CONECT C14 4 C15 C20 N25 H14 CONECT C15 3 C14 O16 O19 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C15 CONECT C20 4 C14 N21 H201 H202 CONECT N21 3 S12 C20 C24 CONECT C22 3 O23 C24 N25 CONECT O23 1 C22 CONECT C24 4 N21 C22 H241 H242 CONECT N25 3 C14 C22 C27 CONECT O26 1 S12 CONECT C27 4 N25 C35 H271 H272 CONECT C28 3 C31 N37 H28 CONECT N29 3 C30 C32 C34 CONECT C30 3 N29 C31 C33 CONECT C31 3 C28 C30 H31 CONECT C32 4 N29 C36 H321 H322 CONECT C33 3 C30 C38 H33 CONECT C34 4 N29 C39 H341 H342 CONECT C35 4 C27 C36 C39 H35 CONECT C36 4 C32 C35 H361 H362 CONECT N37 2 C28 C38 CONECT C38 3 C33 N37 H38 CONECT C39 4 C34 C35 H391 H392 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 END HET XMD 70 HETNAM XMD (2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1- HETNAM 2 XMD (4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXY HETNAM 3 XMD LIC ACID ETHYL ESTER FORMUL XMD C28 H31 Cl1 N4 O5 S1 RESIDUE XME 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H8 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 N17 O21 CONECT O13 1 S12 CONECT C14 3 O15 C16 N20 CONECT O15 1 C14 CONECT C16 4 C14 N17 H161 H162 CONECT N17 3 S12 C16 C19 CONECT C18 4 C19 N20 H181 H182 CONECT C19 4 N17 C18 H191 H192 CONECT N20 3 C14 C18 C22 CONECT O21 1 S12 CONECT C22 4 N20 C30 H221 H222 CONECT C23 3 C26 N35 H23 CONECT N24 3 C25 C27 C29 CONECT C25 3 N24 C26 C28 CONECT C26 3 C23 C25 H26 CONECT C27 4 N24 C34 H271 H272 CONECT C28 3 C25 C36 H28 CONECT C29 4 N24 C37 H291 H292 CONECT C30 4 C22 C31 C34 C37 CONECT C31 3 C30 N32 H31 CONECT N32 2 C31 O33 CONECT O33 2 N32 H33 CONECT C34 4 C27 C30 H341 H342 CONECT N35 2 C23 C36 CONECT C36 3 C28 N35 H36 CONECT C37 4 C29 C30 H371 H372 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H33 1 O33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 END HET XME 65 HETNAM XME 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMIN HETNAM 2 XME OMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINO HETNAM 3 XME NE FORMUL XME C26 H28 Cl1 N5 O4 S1 RESIDUE XMF 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H18 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 N16 O21 CONECT O13 1 S12 CONECT C14 4 C15 N20 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 S12 C15 C19 CONECT C17 3 O18 C19 N20 CONECT O18 1 C17 CONECT C19 4 N16 C17 H191 H192 CONECT N20 3 C14 C17 C22 CONECT O21 1 S12 CONECT C22 4 N20 C30 H221 H222 CONECT C23 3 C26 N34 H23 CONECT N24 3 C25 C27 C29 CONECT C25 3 N24 C26 C28 CONECT C26 3 C23 C25 H26 CONECT C27 4 N24 C33 H271 H272 CONECT C28 3 C25 C35 H28 CONECT C29 4 N24 C36 H291 H292 CONECT C30 4 C22 C31 C33 C36 CONECT C31 4 C30 O32 H311 H312 CONECT O32 2 C31 H32 CONECT C33 4 C27 C30 H331 H332 CONECT N34 2 C23 C35 CONECT C35 3 C28 N34 H35 CONECT C36 4 C29 C30 H361 H362 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H18 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 END HET XMF 65 HETNAM XMF 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYMETH HETNAM 2 XMF YL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE FORMUL XMF C26 H29 Cl1 N4 O4 S1 RESIDUE XMG 65 CONECT C1 4 N9 C32 H11A H12 CONECT S2 4 O3 N6 O10 C12 CONECT O3 1 S2 CONECT C4 4 C5 N9 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 S2 C5 C8 CONECT C7 4 C8 N9 C22 H7 CONECT C8 4 N6 C7 H81 H82 CONECT N9 3 C1 C4 C7 CONECT O10 1 S2 CONECT C11 3 C12 C16 H11 CONECT C12 3 S2 C11 C15 CONECT C13 3 C14 C16 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C12 C14 H15 CONECT C16 3 C11 C13 C18 CONECT CL17 1 C21 CONECT C18 3 C16 C20 H18 CONECT C19 3 C13 C21 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 CL17 C19 C20 CONECT C22 3 C7 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 H24 CONECT C25 3 C28 N34 H25 CONECT N26 3 C27 C29 C31 CONECT C27 3 N26 C28 C30 CONECT C28 3 C25 C27 H28 CONECT C29 4 N26 C33 H291 H292 CONECT C30 3 C27 C35 H30 CONECT C31 4 N26 C36 H311 H312 CONECT C32 4 C1 C33 C36 H32 CONECT C33 4 C29 C32 H331 H332 CONECT N34 2 C25 C35 CONECT C35 3 C30 N34 H35 CONECT C36 4 C31 C32 H361 H362 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 O24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 END HET XMG 65 HETNAM XMG 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY HETNAM 2 XMG L)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID FORMUL XMG C26 H29 Cl1 N4 O4 S1 RESIDUE XMH 71 CONECT C1 4 C9 N21 H11 H12A CONECT C2 3 C5 N11 H2 CONECT N3 3 C4 C6 C8 CONECT C4 3 N3 C5 C7 CONECT C5 3 C2 C4 H5 CONECT C6 4 N3 C10 H61 H62 CONECT C7 3 C4 C12 H7 CONECT C8 4 N3 C13 H81 H82 CONECT C9 4 C1 C10 C13 H9 CONECT C10 4 C6 C9 H101 H102 CONECT N11 2 C2 C12 CONECT C12 3 C7 N11 H12 CONECT C13 4 C8 C9 H131 H132 CONECT S14 4 O15 N18 O22 C24 CONECT O15 1 S14 CONECT C16 4 C17 N21 C34 H16 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 S14 C17 C20 CONECT C19 4 C20 N21 H191 H192 CONECT C20 4 N18 C19 H201 H202 CONECT N21 3 C1 C16 C19 CONECT O22 1 S14 CONECT C23 3 C24 C28 H23 CONECT C24 3 S14 C23 C27 CONECT C25 3 C26 C28 C31 CONECT C26 3 C25 C27 H26 CONECT C27 3 C24 C26 H27 CONECT C28 3 C23 C25 C30 CONECT CL29 1 C33 CONECT C30 3 C28 C32 H30 CONECT C31 3 C25 C33 H31 CONECT C32 3 C30 C33 H32 CONECT C33 3 CL29 C31 C32 CONECT C34 3 C16 O35 O38 CONECT O35 2 C34 C36 CONECT C36 4 O35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT O38 1 C34 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET XMH 71 HETNAM XMH 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY HETNAM 2 XMH L)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ET HETNAM 3 XMH HYL ESTER FORMUL XMH C28 H33 Cl1 N4 O4 S1 RESIDUE XMI 61 CONECT S1 4 O2 N6 O10 C25 CONECT O2 1 S1 CONECT C3 3 O4 C5 N9 CONECT O4 1 C3 CONECT C5 4 C3 N6 H51 H52 CONECT N6 3 S1 C5 C8 CONECT C7 4 C8 N9 H71 H72 CONECT C8 4 N6 C7 H81 H82 CONECT N9 3 C3 C7 C11 CONECT O10 1 S1 CONECT C11 4 N9 C19 H111 H112 CONECT C12 3 C15 N21 H12 CONECT N13 3 C14 C16 C18 CONECT C14 3 N13 C15 C17 CONECT C15 3 C12 C14 H15 CONECT C16 4 N13 C20 H161 H162 CONECT C17 3 C14 C22 H17 CONECT C18 4 N13 C23 H181 H182 CONECT C19 4 C11 C20 C23 H19 CONECT C20 4 C16 C19 H201 H202 CONECT N21 2 C12 C22 CONECT C22 3 C17 N21 H22 CONECT C23 4 C18 C19 H231 H232 CONECT C24 3 C25 C29 H24 CONECT C25 3 S1 C24 C28 CONECT C26 3 C27 C29 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C25 C27 H28 CONECT C29 3 C24 C26 C31 CONECT CL30 1 C34 CONECT C31 3 C29 C33 H31 CONECT C32 3 C26 C34 H32 CONECT C33 3 C31 C34 H33 CONECT C34 3 CL30 C32 C33 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET XMI 61 HETNAM XMI 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY HETNAM 2 XMI L)-4-PIPERIDINYL]METHYL]PIPERAZINONE FORMUL XMI C25 H27 Cl1 N4 O3 S1 RESIDUE XMJ 59 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 S4 H2 CONECT C3 3 C5 C15 H3 CONECT S4 4 C2 O7 N11 O19 CONECT C5 3 C1 C3 C12 CONECT CL6 1 C18 CONECT O7 1 S4 CONECT C8 3 O9 C10 N16 CONECT O9 1 C8 CONECT C10 4 C8 N11 H101 H102 CONECT N11 3 S4 C10 C14 CONECT C12 3 C5 C17 H12 CONECT C13 4 C14 N16 H131 H132 CONECT C14 4 N11 C13 H141 H142 CONECT C15 3 C3 C18 H15 CONECT N16 3 C8 C13 C20 CONECT C17 3 C12 C18 H17 CONECT C18 3 CL6 C15 C17 CONECT O19 1 S4 CONECT C20 4 N16 C28 H201 H202 CONECT C21 3 C24 N30 H21 CONECT N22 3 C23 C25 C27 CONECT C23 3 N22 C24 C26 CONECT C24 3 C21 C23 H24 CONECT C25 4 N22 C29 H251 H252 CONECT C26 3 C23 C31 H26 CONECT C27 4 N22 C32 H271 H272 CONECT C28 4 C20 C29 C32 H28 CONECT C29 4 C25 C28 H291 H292 CONECT N30 2 C21 C31 CONECT C31 3 C26 N30 H31 CONECT C32 4 C27 C28 H321 H322 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 END HET XMJ 59 HETNAM XMJ 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-P HETNAM 2 XMJ YRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE FORMUL XMJ C23 H27 Cl1 N4 O3 S1 RESIDUE XMK 60 CONECT C1 4 C9 N28 H11 H12A CONECT C2 3 C5 N11 H2 CONECT N3 3 C4 C6 C8 CONECT C4 3 N3 C5 C7 CONECT C5 3 C2 C4 H5 CONECT C6 4 N3 C10 H61 H62 CONECT C7 3 C4 C12 H7 CONECT C8 4 N3 C13 H81 H82 CONECT C9 4 C1 C10 C13 H9 CONECT C10 4 C6 C9 H101 H102 CONECT N11 2 C2 C12 CONECT C12 3 C7 N11 H12 CONECT C13 4 C8 C9 H131 H132 CONECT C14 3 C15 C18 H14 CONECT C15 3 C14 S17 H15 CONECT C16 3 C18 C27 H16 CONECT S17 4 C15 O20 N23 O31 CONECT C18 3 C14 C16 C24 CONECT CL19 1 C30 CONECT O20 1 S17 CONECT C21 4 C22 N28 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 S17 C22 C26 CONECT C24 3 C18 C29 H24 CONECT C25 4 C26 N28 H251 H252 CONECT C26 4 N23 C25 H261 H262 CONECT C27 3 C16 C30 H27 CONECT N28 3 C1 C21 C25 CONECT C29 3 C24 C30 H29 CONECT C30 3 CL19 C27 C29 CONECT O31 1 S17 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET XMK 60 HETNAM XMK 1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-P HETNAM 2 XMK YRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE FORMUL XMK C23 H29 Cl1 N4 O2 S1 RESIDUE XMM 38 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C11 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 N1 C12 CONECT N1 3 C9 C11 HN1 CONECT C11 3 C7 N1 H11 CONECT C10 3 C8 CL C13 CONECT CL 1 C10 CONECT C13 3 C10 BR C14 CONECT BR 1 C13 CONECT C14 3 C13 C12 H14 CONECT C12 3 C9 C14 H12 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 END HET XMM 38 HETSYN XMM (5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE HETNAM XMM (2R,3S,4S,5S,6R)-2-(5-BROMO-4-CHLORO-1H-INDOL-3-YLOXY)- HETNAM 2 XMM TETRAHYDRO-6-(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL FORMUL XMM C14 H15 Br1 Cl1 N1 O6 RESIDUE XMP 38 CONECT P 4 O1P O2P O5' O3P CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT O3P 1 P CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 H3 CONECT N1 3 C2 C6 H1 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2O1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3O1 CONECT HOP1 1 O1P CONECT HOP2 1 O2P CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H1 1 N1 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2O1 1 O2' CONECT H3' 1 C3' CONECT H3O1 1 O3' END HET XMP 38 HETSYN XMP 5--MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE HETNAM XMP XANTHOSINE-5'-MONOPHOSPHATE FORMUL XMP C10 H14 N4 O9 P1 1+ RESIDUE XN1 95 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 C37 H141 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C32 H311 H312 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 N5 H33 CONECT N5 2 C33 C34 CONECT C34 3 N5 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT C37 4 C14 H371 H372 H373 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET XN1 95 HETSYN XN1 ANALOGUE OF INDINAVIR HETNAM XN1 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONY HETNAM 2 XN1 L)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLE HETNAM 3 XN1 THYL)-PENTANAMIDE FORMUL XN1 C37 H49 N5 O4 RESIDUE XN2 99 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 C39 H141 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C32 H311 H312 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C37 H33 CONECT C34 3 C35 O5 C37 CONECT C35 3 C34 C36 O6 CONECT C36 3 C32 C35 H36 CONECT O5 2 C34 C38 CONECT C38 4 O5 O6 H381 H382 CONECT O6 2 C35 C38 CONECT C37 3 C33 C34 H37 CONECT C39 4 C14 H391 H392 H393 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET XN2 99 HETSYN XN2 ANALOGUE OF INDINAVIR DRUG HETNAM XN2 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONY HETNAM 2 XN2 L)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY HETNAM 3 XN2 -2-(1-PHENYLETHYL)-PENTANAMIDE FORMUL XN2 C39 H50 N4 O6 RESIDUE XN3 96 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C32 H311 H312 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C37 H33 CONECT C34 3 C35 O5 C37 CONECT C35 3 C34 C36 O6 CONECT C36 3 C32 C35 H36 CONECT O5 2 C34 C38 CONECT C38 4 O5 O6 H381 H382 CONECT O6 2 C35 C38 CONECT C37 3 C33 C34 H37 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H37 1 C37 END HET XN3 96 HETSYN XN3 ANALOGUE OF INDINAVIR DRUG HETNAM XN3 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAM HETNAM 2 XN3 INOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO] HETNAM 3 XN3 -4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE FORMUL XN3 C38 H48 N4 O6 RESIDUE XP4 100 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C17 4 C16 H31 H32 H33 CONECT O7 2 C2 C18 CONECT C18 3 O7 O8 C19 CONECT O8 1 C18 CONECT C19 4 C18 C20 H34 H35 CONECT C20 4 C19 C21 H36 H37 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 C23 H40 H41 CONECT C23 4 C22 C24 H42 H43 CONECT C24 4 C23 C25 H44 H45 CONECT C25 4 C24 C26 H46 H47 CONECT C26 4 C25 C27 H48 H49 CONECT C27 4 C26 C28 H50 H51 CONECT C28 4 C27 C29 H52 H53 CONECT C29 4 C28 C30 H54 H55 CONECT C30 4 C29 C31 H56 H57 CONECT C31 4 C30 H58 H59 H60 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT H33 1 C17 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C29 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H59 1 C31 CONECT H60 1 C31 END HET XP4 100 HETNAM XP4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE FORMUL XP4 C31 H60 O8 P1 1- RESIDUE XPA 76 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 H23 H24 H25 CONECT O7 2 C2 C14 CONECT C14 3 O7 O8 C15 CONECT O8 1 C14 CONECT C15 4 C14 C16 H26 H27 CONECT C16 4 C15 C17 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 H34 H35 CONECT C20 4 C19 C21 H36 H37 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 C23 H40 H41 CONECT C23 4 C22 H42 H43 H44 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C23 END HET XPA 76 HETNAM XPA 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE FORMUL XPA C23 H44 O8 P1 1- RESIDUE XPE 73 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31A H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 H31 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 END HET XPE 73 HETSYN XPE DECAETHYLENE GLYCOL HETNAM XPE 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL FORMUL XPE C20 H42 O11 RESIDUE XPP 89 CONECT N1 3 C6 C5 HN1 CONECT C1 3 C6 C10 O6 CONECT C8 3 N3 C6 H8 CONECT N3 3 C8 C9 C10 CONECT C6 3 N1 C1 C8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 N3 C11 CONECT C11 3 C10 O2 N4 CONECT O2 1 C11 CONECT N4 3 C11 C12 HN4 CONECT C12 3 N4 C13 C14 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT N5 3 C14 C15 C16 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 N5 C23 CONECT C23 3 C16 O3 N11 CONECT O3 1 C23 CONECT N7 3 C21 C22 C20 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C20 4 N7 C19 H201 H202 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C20 C18 H191 H192 CONECT N6 3 C18 C31 HN6 CONECT C3 4 N H31 H32A H33 CONECT N 3 C3 C2 C4 CONECT C2 3 N C H2 CONECT N8 3 C C24 HN8 CONECT C 3 C2 N8 C32 CONECT C32 3 C C4 H32 CONECT C4 3 N C32 C5 CONECT C5 3 N1 C4 O1 CONECT O1 1 C5 CONECT C28 4 N9 H281 H282 H283 CONECT N9 3 C28 C27 C25 CONECT C27 3 N9 C26 H27 CONECT C26 3 C27 N10 H26 CONECT N10 2 C26 C25 CONECT C25 3 N9 N10 C24 CONECT C24 3 N8 C25 O4 CONECT O4 1 C24 CONECT O5 1 C31 CONECT C31 3 N6 O5 C30 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 N11 H291 H292 CONECT N11 3 C23 C29 HN11 CONECT O6 2 C1 HO6 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H32 1 C32 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN11 1 N11 CONECT HO6 1 O6 END HET XPP 89 HETSYN XPP IMPYHPPYBETADP HETNAM XPP HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE FORMUL XPP C31 H41 N11 O6 RESIDUE XPX 176 CONECT C46 4 C45 H461 H462 H463 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O20 O19 CONECT O20 1 C31 CONECT O19 2 C31 C30 CONECT C30 4 O19 C13 H301 H302 CONECT C13 4 C30 O17 C12 H13 CONECT O17 2 C13 C14 CONECT C14 3 O17 O18 C15 CONECT O18 1 C14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT C12 4 C13 O16 H121 H122 CONECT O16 2 C12 P CONECT P 4 O16 O14 O15 O13 CONECT O14 2 P HO14 CONECT O15 1 P CONECT O13 2 P C47 CONECT C47 4 O13 C48 C52 H47 CONECT C48 4 C47 O2 C49 H48 CONECT O2 2 C48 C7 CONECT C7 4 O2 O7 C8 H7 CONECT O7 2 C7 C6 CONECT C6 4 O7 C11 C10 H6 CONECT C11 4 C6 O12 H111 H112 CONECT O12 2 C11 HO12 CONECT C10 4 C6 O11 C9 H10 CONECT O11 2 C10 HO11 CONECT C9 4 C10 O10 C8 H9 CONECT O10 2 C9 HO10 CONECT C8 4 C7 C9 O9 H8 CONECT O9 2 C8 HO9 CONECT C49 4 C48 O21 C50 H49 CONECT O21 2 C49 HO21 CONECT C50 4 C49 O22 C51 H50 CONECT O22 2 C50 HO22 CONECT C51 4 C50 O23 C52 H51 CONECT O23 2 C51 HO23 CONECT C52 4 C47 C51 O1 H52 CONECT O1 2 C52 C1 CONECT C1 4 O1 O C2 H1 CONECT O 2 C1 C CONECT C 4 O C5 C4 H CONECT C5 4 C O6 H51A H52A CONECT O6 2 C5 HO6 CONECT C4 4 C O5 C3 H4 CONECT O5 2 C4 HO5 CONECT C3 4 C4 O4 C2 H3 CONECT O4 2 C3 HO4 CONECT C2 4 C1 C3 O3 H2 CONECT O3 2 C2 HO3 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO14 1 O14 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H49 1 C49 CONECT HO21 1 O21 CONECT H50 1 C50 CONECT HO22 1 O22 CONECT H51 1 C51 CONECT HO23 1 O23 CONECT H52 1 C52 CONECT H1 1 C1 CONECT H 1 C CONECT H51A 1 C5 CONECT H52A 1 C5 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT HO3 1 O3 END HET XPX 176 HETSYN XPX 2,6-(DI-O-D-MANNOPYRANOSYL)-1-O-(1,2-DI-O-PALMITOYL-SN- HETSYN 2 XPX GLYCERO-3-PHOSPHORYL)-D-MYO-INOSITOL HETNAM XPX (2R)-3-[(HYDROXY{[(2R,3R,5S,6R)-3,4,5-TRIHYDROXY-2,6-BI HETNAM 2 XPX S(ALPHA-D-MANNOPYRANOSYLOXY)CYCLOHEXYL]OXY}PHOSPHORYL)O HETNAM 3 XPX XY]PROPANE-1,2-DIYL DIHEXADECANOATE FORMUL XPX C53 H99 O23 P1 RESIDUE XR2 82 CONECT C1 3 C2 C11 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C12 3 C4 C11 N5 CONECT C11 3 C1 C12 N10 CONECT N5 2 C12 C13 CONECT N10 3 C11 C14 H10 CONECT C13 3 N5 C14 C6 CONECT C14 3 N10 C13 C9 CONECT C6 3 C13 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C14 C8 C9A CONECT C9A 4 C9 H91 H92 H93 CONECT C 3 C1 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA NG HB1 HB2 CONECT NG 4 CB CD HG1 HG2 CONECT CD 4 NG CD' HD1 HD2 CONECT N' 3 C' CA' HN' CONECT C' 3 N' O' C1' CONECT O' 1 C' CONECT C1' 3 C' C2' CBX CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' CCX H4' CONECT CCX 3 C4' N5' CBX CONECT N5' 2 CCX CDX CONECT CDX 3 N5' CEX C6' CONECT CEX 3 CDX NAX C9' CONECT NAX 3 CEX CBX H10' CONECT CBX 3 C1' CCX NAX CONECT C9' 3 CEX C8' C9X CONECT C8' 3 C9' C7' H8' CONECT C7' 3 C8' C6' H7' CONECT C6' 3 CDX C7' H6' CONECT C9X 4 C9' H91' H92' H93' CONECT CA' 4 N' CB' HA1' HA2' CONECT CB' 4 CA' NG' HB1' HB2' CONECT NG' 4 CB' CD' HG1' HG2' CONECT CD' 4 CD NG' HD1' HD2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 N10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9A CONECT H92 1 C9A CONECT H93 1 C9A CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 NG CONECT HG2 1 NG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HN' 1 N' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H10' 1 NAX CONECT H8' 1 C8' CONECT H7' 1 C7' CONECT H6' 1 C6' CONECT H91' 1 C9X CONECT H92' 1 C9X CONECT H93' 1 C9X CONECT HA1' 1 CA' CONECT HA2' 1 CA' CONECT HB1' 1 CB' CONECT HB2' 1 CB' CONECT HG1' 1 NG' CONECT HG2' 1 NG' CONECT HD1' 1 CD' CONECT HD2' 1 CD' END HET XR2 82 HETNAM XR2 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2, HETNAM 2 XR2 11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM FORMUL XR2 C34 H38 N8 O2 4+ RESIDUE XS2 91 CONECT C1 4 O1 C2 O6 H1 CONECT O1 2 C1 C6 CONECT C6 4 O1 H61 H62 H63 CONECT C2 4 C1 O2 C3 H23 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H18 CONECT O3 2 C3 HO3 CONECT C4 4 C3 S1 C5 H4 CONECT S1 2 C4 C7 CONECT C5 4 C4 O6 H51 H52 CONECT O6 2 C1 C5 CONECT C7 4 S1 C8 O12 H7 CONECT C8 4 C7 O8 C9 H17 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 C10 H12 CONECT O9 2 C9 HO9 CONECT C10 4 C9 S2 C11 H10 CONECT S2 2 C10 C13 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C7 C11 CONECT C13 4 S2 C14 O18 H13 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 H11 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 H9 CONECT C16 4 C15 S3 C17 H16 CONECT S3 2 C16 C19 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C13 C17 CONECT C19 4 S3 C20 O24 H19 CONECT C21 4 O21 C20 C22 H21 CONECT O21 2 C21 H6 CONECT C20 4 C19 C21 O20 H20 CONECT O20 2 C20 H8 CONECT O24 2 C19 C23 CONECT C23 4 O24 C22 H231 H232 CONECT C22 4 C21 C23 S4 H22 CONECT S4 2 C22 C25 CONECT C25 4 S4 O30 C26 H25 CONECT O30 2 C25 C29 CONECT C29 4 O30 C28 H291 H292 CONECT C28 4 C29 C27 O28 H28 CONECT C27 4 C28 O27 C26 H27 CONECT O27 2 C27 H3 CONECT C26 4 C25 C27 O26 H26 CONECT O26 2 C26 H5 CONECT O28 2 C28 H2 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H23 1 C2 CONECT HO2 1 O2 CONECT H18 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H17 1 C8 CONECT HO8 1 O8 CONECT H12 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 O14 CONECT H15 1 C15 CONECT H9 1 O15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H6 1 O21 CONECT H20 1 C20 CONECT H8 1 O20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H3 1 O27 CONECT H26 1 C26 CONECT H5 1 O26 CONECT H2 1 O28 END HET XS2 91 HETNAM XS2 METHYL4,4II,4III,4IV-TETRATHIO-BETA-D-XYLOPENTOSIDE FORMUL XS2 C26 H44 O17 S4 RESIDUE XTG 53 CONECT C14 3 C13 C15 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N1 C17 CONECT N1 3 C12 O10 O11 CONECT O10 1 N1 CONECT O11 1 N1 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 O1 CONECT O1 2 C15 C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 S6 H61 H62 CONECT S6 2 C6 C7 CONECT C7 4 S6 O9 C8 H7 CONECT O9 2 C7 C11 CONECT C11 4 O9 C10 H111 H112 CONECT C10 4 C11 O8 C9 H10 CONECT O8 2 C10 HO8 CONECT C9 4 C10 O7 C8 H9 CONECT O7 2 C9 HO7 CONECT C8 4 C7 C9 O6 H8 CONECT O6 2 C8 HO6 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO6 1 O6 END HET XTG 53 HETSYN XTG 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOP HETSYN 2 XTG YRANOSIDE HETNAM XTG 4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-G HETNAM 2 XTG LUCOPYRANOSIDE FORMUL XTG C17 H23 N1 O11 S1 RESIDUE XTH 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' C4' O5' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' O5' N1 H1' CONECT O5' 2 C5' C1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET XTH 39 HETSYN XTH 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL THYMINE HETNAM XTH 1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOS HETNAM 2 XTH YL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL XTH C11 H17 N2 O8 P1 RESIDUE XTL 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C7' C2' N1 H1' CONECT C6 3 C5 N1 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C1' C6 C2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HN3 1 N3 CONECT HOP3 1 OP3 END HET XTL 39 HETNAM XTL [(1S,4R,6R)-6-HYDROXY-4-(THYMIN-9-YL)CYCLOHEX-2-EN-1-YL HETNAM 2 XTL ]METHYL DIHYDROGEN PHOSPHATE FORMUL XTL C12 H17 N2 O7 P1 RESIDUE XTS 32 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET XTS 32 HETSYN XTS XANTHOSINE, 9-BETA-D-RIBOFURANOSYLXANTHINE HETNAM XTS 9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN- HETNAM 2 XTS 2-YL]-3H-PURINE-2,6-DIONE FORMUL XTS C10 H12 N4 O6 RESIDUE XTY 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HO1P CONECT OP2 1 P CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' C8 H1' CONECT O5' 2 P C5' CONECT C2 3 O2 N3 N CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 CP CONECT C6 3 C5 N C8 CONECT N 3 C2 C6 HN CONECT CP 3 C5 C7 HP CONECT CD 3 C8 C7 HD CONECT C8 3 C1' C6 CD CONECT C7 3 CP CD C7A CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HO3P CONECT HO1P 1 OP1 CONECT HO3P 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HN 1 N CONECT HP 1 CP CONECT HD 1 CD CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HO3' 1 O3' END HET XTY 42 HETNAM XTY (1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3,4- HETNAM 2 XTY TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO-PENT HETNAM 3 XTY ITOL FORMUL XTY C14 H17 N2 O8 P1 RESIDUE XUG 41 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' SE2' C3' H2' CONECT SE2' 2 C2' CA' CONECT CA' 4 SE2' HA'1 HA'2 HA'3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET XUG 41 HETSYN XUG (D)-2'-METHYLSELENYL-2'-DEOXYGUANOSINE-5'-PHOSPHATE HETNAM XUG 2'-SE-METHYL-2'-SELENOGUANOSINE 5'-(DIHYDROGEN PHOSPHAT HETNAM 2 XUG E) FORMUL XUG C11 H16 N5 O7 P1 Se1 RESIDUE XUL 20 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET XUL 20 HETNAM XUL D-XYLULOSE FORMUL XUL C5 H10 O5 RESIDUE XV6 92 CONECT O1 1 C1 CONECT O4 2 C4 HO41 CONECT O5 2 C5 HO51 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT C1 3 O1 N2 N7 CONECT C2 4 N2 C20 H21 H22 CONECT C3 4 N2 C4 C31 H31 CONECT C4 4 O4 C3 C5 H41 CONECT C5 4 O5 C4 C6 H51 CONECT C6 4 N7 C5 C61 H61 CONECT C7 4 N7 C70 H71 H72 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C34 C36 H351 CONECT C36 3 C35 C37 H361 CONECT C37 3 C32 C36 H371 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H631 CONECT C64 3 C63 C65 H641 CONECT C65 3 C64 C66 H651 CONECT C66 3 C65 C67 H661 CONECT C67 3 C62 C66 H671 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C20 C24 H251 CONECT C26 3 C22 O26 N26 CONECT O26 1 C26 CONECT N26 3 C26 C27 HN26 CONECT N27 2 C27 C28 CONECT C27 3 N26 N27 S29 CONECT C28 3 N27 C29 H281 CONECT S29 2 C27 C29 CONECT C29 3 C28 S29 H291 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 H711 CONECT C72 3 C71 C73 C76 CONECT C73 3 C72 C74 H731 CONECT C74 3 C73 C75 H741 CONECT C75 3 C70 C74 H751 CONECT C76 3 C72 O76 N76 CONECT O76 1 C76 CONECT N76 3 C76 C77 HN76 CONECT N77 2 C77 C78 CONECT C77 3 N76 N77 S79 CONECT C78 3 N77 C79 H781 CONECT S79 2 C77 C79 CONECT C79 3 C78 S79 H791 CONECT HO41 1 O4 CONECT HO51 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H631 1 C63 CONECT H641 1 C64 CONECT H651 1 C65 CONECT H661 1 C66 CONECT H671 1 C67 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT HN26 1 N26 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H711 1 C71 CONECT H731 1 C73 CONECT H741 1 C74 CONECT H751 1 C75 CONECT HN76 1 N76 CONECT H781 1 C78 CONECT H791 1 C79 END HET XV6 92 HETSYN XV6 XV638 HETNAM XV6 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6- HETNAM 2 XV6 DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE- HETNAM 3 XV6 1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE HETNAM 4 XV6 ] FORMUL XV6 C41 H38 N6 O5 S2 RESIDUE XX2 15 CONECT O11 1 N9 CONECT N9 3 O11 O10 C4 CONECT O10 1 N9 CONECT C4 3 N9 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O8 C1 CONECT O8 2 C2 HO8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O7 CONECT O7 1 C1 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H5 1 C5 CONECT H6 1 C6 END HET XX2 15 HETNAM XX2 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED FORMUL XX2 C6 H4 N1 O4 RESIDUE XX3 18 CONECT O8 2 C2 HO8 CONECT C2 4 O8 O12 C1 C3 CONECT O12 2 C2 O13 CONECT O13 2 O12 HO13 CONECT C1 3 C2 O7 C6 CONECT O7 1 C1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C3 3 C2 C4 H31 CONECT C4 3 C5 C3 N9 CONECT N9 3 C4 O10 O11 CONECT O10 1 N9 CONECT O11 1 N9 CONECT HO8 1 O8 CONECT HO13 1 O13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H31 1 C3 END HET XX3 18 HETNAM XX3 (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3, HETNAM 2 XX3 5-DIENE FORMUL XX3 C6 H5 N1 O6 RESIDUE XX4 61 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 C26 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 4 C03 C06 H051 H052 CONECT C06 4 C05 N07 H061 H062 CONECT N07 3 C06 C08 C24 CONECT C08 4 N07 C09 H081 H082 CONECT C09 3 C08 C10 C22 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 O13 C14 CONECT O13 1 C12 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C11 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C09 C21 N23 CONECT N23 2 C22 C24 CONECT C24 3 N07 N23 N25 CONECT N25 3 C24 H251 H252 CONECT C26 4 N02 C27 C31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C26 C30 H311 H312 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET XX4 61 HETNAM XX4 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N HETNAM 2 XX4 -METHYLPROPANAMIDE FORMUL XX4 C25 H30 N4 O2 RESIDUE XX5 51 CONECT O1 1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 2 C2 HO1 CONECT C4 4 C2 C5 N9 HC4 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 C8 HC6 CONECT C7 4 C6 HC71 HC72 HC73 CONECT C8 4 C6 HC81 HC82 HC83 CONECT N9 3 C4 C10 HN9 CONECT C10 4 N9 C11 C14 H10 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT C14 4 C10 C15 H141 H142 CONECT C15 3 C14 C16 N19 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 H18 CONECT N19 3 C15 C18 C20 CONECT C20 4 N19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL24 C25 CONECT CL24 1 C23 CONECT C25 3 C23 C27 H25 CONECT C26 3 C21 C27 H26 CONECT C27 3 C25 C26 CL28 CONECT CL28 1 C27 CONECT HC4 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO1 1 O3 END HET XX5 51 HETSYN XX5 MLN-4760 HETNAM XX5 (S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZ HETNAM 2 XX5 OL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID FORMUL XX5 C19 H23 Cl2 N3 O4 RESIDUE XXP 18 CONECT O8 1 N7 CONECT N7 3 O8 O9 C5 CONECT O9 1 N7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O10 H6 CONECT O10 2 C6 HO10 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O11 C1 CONECT O11 1 C2 CONECT C1 3 C2 O12 O13 CONECT O12 1 C1 CONECT O13 2 C1 HO13 CONECT H6 1 C6 CONECT HO10 1 O10 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO13 1 O13 END HET XXP 18 HETNAM XXP 2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID FORMUL XXP C6 H5 N1 O6 RESIDUE XXX 48 CONECT O3 2 C4 HO3 CONECT C4 4 O3 C5 C9 H4 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C5 HO4 CONECT C6 4 C5 N1 C7 H6 CONECT N1 3 C6 HN11 HN12 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N2 C9 H8 CONECT N2 3 C8 HN21 HN22 CONECT C9 4 C4 C8 O5 H9 CONECT O5 2 C9 C10 CONECT C10 4 O5 O6 C15 H10 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 C13 H11 CONECT C12 4 C11 N3 H121 H122 CONECT N3 3 C12 HN31 HN32 CONECT C13 4 C11 O7 C14 H13 CONECT O7 2 C13 HO7 CONECT C14 4 C13 O8 C15 H14 CONECT O8 2 C14 HO8 CONECT C15 4 C10 C14 N4 H15 CONECT N4 3 C15 HN41 HN42 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H13 1 C13 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT HO8 1 O8 CONECT H15 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET XXX 48 HETSYN XXX NEOMYCIN A, NEAMINE HETNAM XXX (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DI HETNAM 2 XXX HYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDR HETNAM 3 XXX O-2H-PYRAN-3,4-DIOL FORMUL XXX C12 H26 N4 O6 RESIDUE XY2 36 CONECT C1 3 C2 N8 C21 CONECT C2 3 C1 C3 N5 CONECT C3 3 C2 N7 C4 CONECT C19 4 C17 H191 H192 H193 CONECT C17 3 C19 O18 N15 CONECT O18 1 C17 CONECT N15 3 C17 C16 C14 CONECT C16 4 N15 H161 H162 H163 CONECT C14 4 N15 C13 H141 H142 CONECT C13 4 C14 N11 H131 H132 CONECT N11 3 C13 C12 C4 CONECT C12 4 N11 H121 H122 H123 CONECT N5 2 C2 O6 CONECT O6 2 N5 N7 CONECT N7 2 C3 O6 CONECT N8 3 C1 O10 O9 CONECT O10 1 N8 CONECT O9 1 N8 CONECT C21 3 C1 C20 H21 CONECT C20 3 C21 C4 H20 CONECT C4 3 C3 N11 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H21 1 C21 CONECT H20 1 C20 END HET XY2 36 HETNAM XY2 N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZ HETNAM 2 XY2 OL-4-YL)ETHYLENEDIAMINE FORMUL XY2 C12 H15 N5 O4 RESIDUE XYA 32 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 HN61 HN62 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET XYA 32 HETSYN XYA 9-BETA-D-XYLOFURANOSYL-ADENINE HETNAM XYA 2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAH HETNAM 2 XYA YDRO-FURAN-3,4-DIOL FORMUL XYA C10 H13 N5 O4 RESIDUE XYD 20 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 H1N H2N CONECT C8 4 C5 H81 H82 H83 CONECT C9 4 C2 H91 H92 H93 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1N 1 N CONECT H2N 1 N CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET XYD 20 HETSYN XYD 2,5-XYLIDINE HETNAM XYD 2,5-DIMETHYLANILINE FORMUL XYD C8 H11 N1 RESIDUE XYF 19 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C4 C2 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 F5 O5 H5 CONECT F5 1 C5 CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HO2 CONECT O1 1 C1 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 END HET XYF 19 HETNAM XYF 5(R)-5-FLUORO-BETA-D-XYLOPYRANOSYL-ENZYME INTERMEDIATE FORMUL XYF C5 H8 F1 O5 1- RESIDUE XYG 34 CONECT N 2 CA1 HN2 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT CA1 3 N CB1 C1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT OH 2 CZ HOH CONECT CD2 3 CE2 CG2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 OH CE2 CE1 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG2 HD1 CONECT CG2 3 CD2 CD1 CB2 CONECT CB2 3 CG2 CA2 HB2 CONECT CA2 3 N2 CB2 C2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET XYG 34 HETSYN XYG CHROMOPHORE (DECARBOXYLATED ASP-TYR-GLY) HETNAM XYG [(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HYDROXYBENZYLIDENE)-5- HETNAM 2 XYG OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL XYG C14 H13 N3 O4 RESIDUE XYH 21 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 OH2 C3 H21 CONECT OH2 2 C2 HO2 CONECT C3 4 C2 OH3 C4 H31 CONECT OH3 2 C3 HO3 CONECT C4 4 C3 OH4 C5 H41 CONECT OH4 2 C4 HO4 CONECT C5 3 C4 OH5 N6 CONECT OH5 1 C5 CONECT N6 3 C5 OH6 HN6 CONECT OH6 2 N6 HO6 CONECT H21 1 C2 CONECT HO2 1 OH2 CONECT H31 1 C3 CONECT HO3 1 OH3 CONECT H41 1 C4 CONECT HO4 1 OH4 CONECT HN6 1 N6 CONECT HO6 1 OH6 END HET XYH 21 HETNAM XYH XYLAROHYDROXAMATE FORMUL XYH C5 H8 N1 O7 1- RESIDUE XYL 22 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET XYL 22 HETNAM XYL D-XYLITOL FORMUL XYL C5 H12 O5 RESIDUE XYP 20 CONECT O4A 2 C1B HO4A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B O5B H5B1 H5B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT HO4A 1 O4A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO4B 1 O4B END HET XYP 20 HETNAM XYP BETA-D-XYLOPYRANOSE FORMUL XYP C5 H10 O5 RESIDUE XYS 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET XYS 20 HETNAM XYS XYLOPYRANOSE FORMUL XYS C5 H10 O5 RESIDUE XYZ 20 CONECT C4 4 O C3 C5 H4 CONECT O 2 C4 C1 CONECT C1 4 O C2 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 HO3 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 H5 CONECT O1 2 C1 HO1 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H5 1 O5 CONECT HO1 1 O1 END HET XYZ 20 HETNAM XYZ BETA-D-XYLOFURANOSE FORMUL XYZ C5 H10 O5 RESIDUE Y 53 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CA H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N6 CB CJ HA CONECT CB 4 CA OB HB1 HB2 CONECT OB 2 CB HB CONECT CJ 3 CA CO CO' CONECT CO 3 CJ CM HO CONECT CO' 3 CJ CM' HO' CONECT CM 3 CO CP HM CONECT CM' 3 CO' CP HM' CONECT CP 3 CM CM' HP CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT H2 1 C2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB 1 OB CONECT HO 1 CO CONECT HO' 1 CO' CONECT HM 1 CM CONECT HM' 1 CM' CONECT HP 1 CP END HET Y 53 HETNAM Y 2'-DEOXY-N6-(S)STYRENE OXIDE ADENOSINE MONOPHOSPHATE FORMUL Y C18 H22 N5 O7 P1 RESIDUE Y1 1 END HET Y1 1 HETNAM Y1 YTTRIUM ION FORMUL Y1 Y1 2+ RESIDUE Y12 48 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O27 C11 CONECT O27 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 O23 C16 CONECT O23 2 C17 C24 CONECT C24 3 O23 O26 C25 CONECT O26 1 C24 CONECT C25 4 C24 H251 H252 H253 CONECT C16 3 C17 O19 C15 CONECT O19 2 C16 C20 CONECT C20 3 O19 O22 C21 CONECT O22 1 C20 CONECT C21 4 C20 H211 H212 H213 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H1 1 C1 END HET Y12 48 HETNAM Y12 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1 HETNAM 2 Y12 ,2-PHENYLENE DIACETATE FORMUL Y12 C21 H21 N1 O5 RESIDUE Y13 39 CONECT C2 3 O16 C1 C3 CONECT O16 2 C2 H16 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C7 C4 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 O27 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O19 C17 CONECT O19 2 C16 H19 CONECT C17 3 C16 O23 C18 CONECT O23 2 C17 H23 CONECT C18 3 C13 C17 H18 CONECT O27 1 C10 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H16 1 O16 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 O19 CONECT H23 1 O23 CONECT H18 1 C18 CONECT H4 1 C4 CONECT H3 1 C3 END HET Y13 39 HETNAM Y13 (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHY HETNAM 2 Y13 L]ACRYLAMIDE FORMUL Y13 C17 H17 N1 O4 RESIDUE Y27 39 CONECT O23 1 C22 CONECT C22 3 O23 C31 N21 CONECT C31 4 C22 C36 C32 H31 CONECT C36 4 C31 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 C41 H34 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C31 C33 H321 H322 CONECT C41 4 C34 C42 N43 H41 CONECT C42 4 C41 H421 H422 H423 CONECT N43 3 C41 H431 H432 CONECT N21 3 C22 C14 H21 CONECT C14 3 N21 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N11 H16 CONECT N11 2 C16 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT H31 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H34 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H21 1 N21 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 END HET Y27 39 HETNAM Y27 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECAR HETNAM 2 Y27 BOXAMIDE FORMUL Y27 C14 H21 N3 O1 RESIDUE Y3 34 CONECT C1 3 C2 C6 O23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 N15 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 S19 CONECT C10 3 C5 C9 H10 CONECT S11 4 C3 O12 O13 O14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT O14 2 S11 HO4 CONECT N15 3 C7 C16 HN5 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 H181 H182 H183 CONECT S19 4 C9 O20 O21 O22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT O22 2 S19 HO2 CONECT O23 2 C1 HO3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HO4 1 O14 CONECT HN5 1 N15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO2 1 O22 CONECT HO3 1 O23 END HET Y3 34 HETNAM Y3 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID FORMUL Y3 C12 H11 N1 O8 S2 RESIDUE YAN 12 CONECT CL1 1 CAG CONECT CAG 3 CL1 CAE CAH CONECT CAE 3 CAG CAC HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAG CAF CL2 CONECT CL2 1 CAH CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF 1 CAF END HET YAN 12 HETNAM YAN 1,2-DICHLOROBENZENE FORMUL YAN C6 H4 Cl2 RESIDUE YB 1 END HET YB 1 HETNAM YB YTTERBIUM (III) ION FORMUL YB Yb1 3+ RESIDUE YB2 1 END HET YB2 1 HETNAM YB2 YTTERBIUM (II) ION FORMUL YB2 Yb1 2+ RESIDUE YBH 68 CONECT O39 1 C31 CONECT C31 3 O39 C17 H31 CONECT C17 4 C31 C12 N4 H17 CONECT C12 4 C17 C6 H121 H122 CONECT C6 3 C12 O38 O36 CONECT O38 1 C6 CONECT O36 2 C6 H36 CONECT N4 3 C17 C18 HN4 CONECT C18 3 N4 O35 C8 CONECT O35 1 C18 CONECT C8 4 C18 C28 C11 H8 CONECT C28 3 C8 S41 C9 CONECT S41 2 C28 C7 CONECT C9 3 C28 C15 H9 CONECT C15 3 C9 C7 H15 CONECT C7 3 S41 C15 H7 CONECT C11 4 C8 C25 H111 H112 CONECT C25 4 C11 C13 H251 H252 CONECT C13 4 C25 C14 H131 H132 CONECT C14 4 C13 N3 H141 H142 CONECT N3 3 C14 C33 HN3 CONECT C33 3 N3 O37 C16 CONECT O37 1 C33 CONECT C16 3 C33 C20 C24 CONECT C20 3 C16 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O34 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C23 H24 CONECT O34 2 C22 C26 CONECT C26 3 O34 C27 N2 CONECT C27 3 C26 N1 H27 CONECT N1 2 C27 C29 CONECT N2 2 C26 C30 CONECT C30 3 N2 C29 C5 CONECT C29 3 N1 C30 C10 CONECT C10 3 C29 C32 H10 CONECT C32 3 C10 C19 H32 CONECT C19 3 C32 C5 H19 CONECT C5 3 C30 C19 H5 CONECT H31 1 C31 CONECT H17 1 C17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H36 1 O36 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H10 1 C10 CONECT H32 1 C32 CONECT H19 1 C19 CONECT H5 1 C5 END HET YBH 68 HETNAM YBH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIO HETNAM 2 YBH PHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID FORMUL YBH C29 H28 N4 O6 S1 RESIDUE YBT 34 CONECT O1 3 Y1 C2 HO1 CONECT O2 3 Y1 C3 HO2 CONECT O3 2 C4 HO3 CONECT O4 3 Y1 C6 HO4 CONECT O5 3 Y1 C8 HO5 CONECT N1 4 Y1 C1 C5 C7 CONECT C1 4 N1 C2 C3 C4 CONECT C2 4 O1 C1 H21 H22 CONECT C3 4 O2 C1 H31 H32 CONECT C4 4 O3 C1 H41 H42 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 O4 C5 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 O5 C7 H81 H82 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET YBT 34 HETNAM YBT BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE YT HETNAM 2 YBT TRIUM FORMUL YBT C8 H19 N1 O5 Y1 RESIDUE YCM 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 3 CD OZ1 NZ2 CONECT OZ1 1 CE CONECT NZ2 3 CE HZ21 HZ22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HZ21 1 NZ2 CONECT HZ22 1 NZ2 CONECT HXT 1 OXT END HET YCM 21 HETSYN YCM CYSTEINE-S-ACETAMIDE HETNAM YCM S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE FORMUL YCM C5 H10 N2 O3 S1 RESIDUE YE1 102 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A HC2 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A HC8 CONECT N9A 3 C4A C8A C1' CONECT C1' 4 N9A C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O7A O8A O9A CONECT O7A 1 P3' CONECT O8A 2 P3' HAO8 CONECT O9A 2 P3' HAO9 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1A CONECT P1A 4 O5' O1A O2A O3A CONECT O1A 2 P1A HAO1 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HAO4 CONECT O5A 1 P2A CONECT O6A 2 P2A C12 CONECT C11 4 C12 C14 C13 C10 CONECT C12 4 O6A C11 H121 H122 CONECT C14 4 C11 H141 H142 H143 CONECT C13 4 C11 H131 H132 H133 CONECT C10 4 C11 O10 C9P H10 CONECT O10 2 C10 HO10 CONECT C9P 3 C10 O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HPN8 CONECT C7P 4 N8P C6P HC71 HC72 CONECT C6P 4 C7P C5P HC61 HC62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HPN4 CONECT C3P 4 N4P C2P HC31 HC32 CONECT C2P 4 C3P NAA HC21 HC22 CONECT OAD 1 CAB CONECT CAB 3 OAD NAA CAC CONECT NAA 3 C2P CAB HNAA CONECT CAC 4 CAB CAF HAC1 HAC2 CONECT CAF 3 CAC CAG CAE CONECT CAG 3 CAF CAH HAG CONECT CAE 3 CAF CAJ HAE CONECT CAJ 3 CAE OAL CAI CONECT OAL 2 CAJ HOAL CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAG CAI OAK CONECT OAK 2 CAH HOAK CONECT HC2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HC8 1 C8A CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HAO8 1 O8A CONECT HAO9 1 O9A CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HAO1 1 O1A CONECT HAO4 1 O4A CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT HPN8 1 N8P CONECT HC71 1 C7P CONECT HC72 1 C7P CONECT HC61 1 C6P CONECT HC62 1 C6P CONECT HPN4 1 N4P CONECT HC31 1 C3P CONECT HC32 1 C3P CONECT HC21 1 C2P CONECT HC22 1 C2P CONECT HNAA 1 NAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HOAL 1 OAL CONECT HAI 1 CAI CONECT HOAK 1 OAK END HET YE1 102 HETNAM YE1 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P HETNAM 2 YE1 HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2- HETNAM 3 YE1 {[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOP HETNAM 4 YE1 ROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROG HETNAM 5 YE1 EN DIPHOSPHATE FORMUL YE1 C29 H43 N8 O19 P3 RESIDUE YE6 25 CONECT CLAP 1 CAG CONECT CAG 3 CLAP CAH CAF CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAF HAK CONECT CAF 3 CAG CAK CAD CONECT CAD 3 CAF OAN CAC CONECT OAN 2 CAD CAA CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 OAN CAB CAE CONECT CAE 3 CAA OAO NAL CONECT OAO 1 CAE CONECT NAL 3 CAE NAM H8 CONECT NAM 3 NAL HNAM H9 CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HNAM 1 NAM CONECT H8 1 NAL CONECT H9 1 NAM END HET YE6 25 HETNAM YE6 5-(2-chlorophenyl)furan-2-carbohydrazide FORMUL YE6 C11 H9 Cl1 N2 O2 RESIDUE YE7 27 CONECT CAK 3 NAM CAJ HAK CONECT NAM 3 CAK CAH CAG CONECT CAH 3 NAM CAI HAH CONECT CAI 3 CAH CAE HAI CONECT CAE 3 CAI CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 NAM CAD NAN CONECT NAN 2 CAG CAJ CONECT CAJ 3 CAK NAN CAL CONECT CAL 3 CAJ OAQ NAO CONECT OAQ 1 CAL CONECT NAO 3 CAL NAP HNAO CONECT NAP 3 NAO HAP1 HAP2 CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HNAO 1 NAO CONECT HAP1 1 NAP CONECT HAP2 1 NAP END HET YE7 27 HETNAM YE7 IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE FORMUL YE7 C12 H10 N4 O1 RESIDUE YF1 18 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 N1 N3 CONECT N1 2 C2 C3 CONECT C3 3 N1 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 4 C4 H51 H52 H53 CONECT C6 3 C4 N2 N3 CONECT N2 3 C6 HN21 HN22 CONECT N3 2 C2 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET YF1 18 HETNAM YF1 2,5-DIMETHYLPYRIMIDIN-4-AMINE FORMUL YF1 C6 H9 N3 RESIDUE YF3 30 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C4 HN3 CONECT C4 4 N3 CM4 C2 H4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT S1 2 C2 HS1 CONECT C2 4 C4 S1 H21 H22 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HS1 1 S1 CONECT H21 1 C2 CONECT H22 1 C2 END HET YF3 30 HETNAM YF3 2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPAN HETNAM 2 YF3 E-1-THIOL FORMUL YF3 C9 H16 N4 S1 RESIDUE YF4 29 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4 4 CM4 N3 H41 H42 CONECT N3 3 C7' C4 C2 CONECT C2 4 N3 H21 H22 H23 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET YF4 29 HETNAM YF4 5-{[ETHYL(METHYL)AMINO]METHYL}-2-METHYL-5,6-DIHYDROPYRI HETNAM 2 YF4 MIDIN-4-AMINE FORMUL YF4 C9 H16 N4 RESIDUE YG 69 CONECT N1 3 C2 C6 C12 CONECT N2 2 C2 C11 CONECT C2 3 N1 N2 N3 CONECT N3 3 C2 C3 C4 CONECT C3 4 N3 H31 H32 H33 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C10 4 C11 H101 H102 H103 CONECT C11 3 N2 C10 C12 CONECT C12 3 N1 C11 C13 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 N20 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 C19 CONECT C19 4 O18 H191 H192 H193 CONECT N20 3 C15 C21 HN2 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 H241 H242 H243 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN2 1 N20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET YG 69 HETSYN YG Y-BASE; 1H-IMIDAZO(1,2-ALPHA)PURINE-7-BUTANOIC ACID,4,9 HETSYN 2 YG -DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL-9- HETSYN 3 YG OXO-METHYL ESTER HETNAM YG WYBUTOSINE FORMUL YG C21 H29 N6 O12 P1 RESIDUE YH 4 CONECT Y 1 O1 CONECT O1 3 Y H1 H2 CONECT H1 1 O1 CONECT H2 1 O1 END HET YH 4 HETNAM YH YTTRIUM ION, 1 WATER COORDINATED FORMUL YH H2 O1 Y1 2+ RESIDUE YLL 27 CONECT O5 2 C7 H5 CONECT C7 4 O5 C5 C1 H7 CONECT C5 4 C7 C6 C4 HA CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HB CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HC CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HD CONECT C1 4 C7 C2 OXT H1 CONECT OXT 2 C1 HXT CONECT H5 1 O5 CONECT H7 1 C7 CONECT HA 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HB 1 O4 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H2 1 C2 CONECT HD 1 O2 CONECT HXT 1 OXT CONECT H1 1 C1 END HET YLL 27 HETNAM YLL (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3, HETNAM 2 YLL 4,5-PENTOL FORMUL YLL C7 H14 O6 RESIDUE YLY 75 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CBF HAA1 HAA2 HAA3 CONECT CBF 4 CAA CAP CBK HBF CONECT CAP 4 CBF CAJ HAP1 HAP2 CONECT CAJ 4 CAP NAS HAJ1 HAJ2 CONECT NAS 3 CAJ CBK HNAS CONECT CBK 4 CBF NAS CBA HBK CONECT CBA 3 CBK OAD NAW CONECT OAD 1 CBA CONECT NAW 3 CBA CAO HNAW CONECT CAO 4 NAW CAM HAO1 HAO2 CONECT CAM 4 CAO CAN HAM1 HAM2 CONECT CAN 4 CAM CB HAN1 HAN2 CONECT CB 4 CAN CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OAY CONECT O 1 C CONECT OAY 2 C PBN CONECT PBN 4 OAY OAI OAF O5' CONECT OAI 1 PBN CONECT OAF 2 PBN HOAF CONECT O5' 2 PBN C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN61 HN62 CONECT H8 1 C8 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBF 1 CBF CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HNAS 1 NAS CONECT HBK 1 CBK CONECT HNAW 1 NAW CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HOAF 1 OAF CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET YLY 75 HETNAM YLY (2R)-2-AMINO-6-({[(2S,3R)-3-METHYLPYRROLIDIN-2-YL]CARBO HETNAM 2 YLY NYL}AMINO)HEXANOYL [(2S,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9 HETNAM 3 YLY -YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HYDROGEN HETNAM 4 YLY (R)-PHOSPHATE FORMUL YLY C22 H35 N8 O9 P1 RESIDUE YMA 66 CONECT O8 1 C2 CONECT C2 3 O8 O7 C1 CONECT O7 2 C2 HO7 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C1 C10 C3 CONECT C10 4 N1 C11 H101 H102 CONECT C11 4 C10 N3 H111 H112 CONECT N3 3 C11 C14 C12 CONECT C14 4 N3 C15 H141 H142 CONECT C15 3 C14 N5 O6 CONECT N5 3 C15 C16 HN5 CONECT C16 4 N5 C18 H161 H162 CONECT C18 4 C16 S2 H181 H182 CONECT S2 2 C18 HS2 CONECT O6 1 C15 CONECT C12 4 N3 C13 H121 H122 CONECT C13 3 C12 O4 O3 CONECT O4 2 C13 HO4 CONECT O3 1 C13 CONECT C3 4 N1 C4 H31 H32 CONECT C4 4 C3 N2 H41 H42 CONECT N2 3 C4 C5 C7 CONECT C5 4 N2 C6 H51 H52 CONECT C6 3 C5 O2 O1 CONECT O2 1 C6 CONECT O1 2 C6 HO1 CONECT C7 4 N2 C8 H71 H72 CONECT C8 3 C7 O5 N4 CONECT O5 1 C8 CONECT N4 3 C8 C9 HN4 CONECT C9 4 N4 C17 H91 H92 CONECT C17 4 C9 S1 H171 H172 CONECT S1 2 C17 HS1 CONECT HO7 1 O7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN5 1 N5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HS2 1 S2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN4 1 N4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HS1 1 S1 END HET YMA 66 HETNAM YMA 7,10,13-TRI(CARBOXYMETHYL)-5,15-DIOXO-4,7,10,13,16-PENT HETNAM 2 YMA AAZA-1,19-DITHIANONADECANE FORMUL YMA C18 H33 N5 O8 S2 RESIDUE YML 40 CONECT C8 4 C7 C9 CAA H8 CONECT C4 4 C3 C5 CAC H4 CONECT C3 3 C4 C2 OC3 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 CAB H6 CONECT C2 4 C3 P1 H21 H22 CONECT C5 4 C4 C6 OC5 H5 CONECT C9 4 C8 OC9 H91 H92 CONECT P1 4 C2 O1P O2P HP1 CONECT O1P 2 P1 HO1P CONECT O2P 1 P1 CONECT OC3 1 C3 CONECT CAC 4 C4 HAC1 HAC2 HAC3 CONECT OC5 2 C5 HOC5 CONECT CAB 4 C6 HAB1 HAB2 HAB3 CONECT CAA 4 C8 HAA1 HAA2 HAA3 CONECT OC9 2 C9 HOC9 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HP1 1 P1 CONECT HO1P 1 O1P CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HOC5 1 OC5 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HOC9 1 OC9 END HET YML 40 HETNAM YML [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL HETNAM 2 YML ]PHOSPHONIC ACID FORMUL YML C11 H23 O5 P1 RESIDUE YMP 59 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O N3P CONECT O 1 C CONECT N3P 3 C P H3P CONECT P 4 N3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT O2' 2 C2' H1 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 H3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT H3P 1 N3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 O2' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET YMP 59 HETSYN YMP TYROSYL-ADENYLATE ANALOGUE, TYR-AMP ANALOGUE HETNAM YMP O-(ADENOSINE-5'-O-YL)-N-(L-TYROSYL)PHOSPHORAMIDATE FORMUL YMP C19 H24 N7 O8 P1 RESIDUE YOF 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ F CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT F 1 CE1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH 1 OH END HET YOF 24 HETNAM YOF 3-FLUOROTYROSINE FORMUL YOF C9 H10 F1 N1 O3 RESIDUE YOK 48 CONECT O1A 2 CGA H1A CONECT CGA 3 O1A O2A CBA CONECT O2A 1 CGA CONECT CBA 4 CGA CAA HBA1 HBA2 CONECT CAA 4 CBA CC5 HAA1 HAA2 CONECT CC5 3 CAA CC4 CC6 CONECT CC4 3 CC5 CC3 HC4 CONECT CC3 3 CC4 CC2 HC3 CONECT CC2 3 CC3 NB CC1 CONECT NB 3 CC2 FE CB CONECT FE 4 NB OB OA NA CONECT OB 2 FE CB2 CONECT CB2 3 OB CB1 CB3 CONECT CB1 3 CB2 CB6 CB CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB5 CB3 HB4 CONECT CB3 3 CB2 CB4 HB3 CONECT CB 3 NB CB1 HB CONECT OA 2 FE CA2 CONECT CA2 3 OA CA3 CA1 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 CA1 HA6 CONECT CA1 3 CA2 CA6 CA CONECT CA 3 CA1 NA HA CONECT NA 3 FE CA CC1 CONECT CC1 3 CC2 NA CC6 CONECT CC6 3 CC5 CC1 HC6 CONECT H1A 1 O1A CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HC4 1 CC4 CONECT HC3 1 CC3 CONECT HB6 1 CB6 CONECT HB5 1 CB5 CONECT HB4 1 CB4 CONECT HB3 1 CB3 CONECT HB 1 CB CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA 1 CA CONECT HC6 1 CC6 END HET YOK 48 HETSYN YOK SALOPHEN-10-PROPIONATE IRON CHELATE HETNAM YOK [[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLID HETNAM 2 YOK YNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON FORMUL YOK C23 H18 Fe1 N2 O4 2+ RESIDUE YOL 42 CONECT O2A 2 CAA H2A CONECT CAA 3 O2A O1A CC5 CONECT O1A 1 CAA CONECT CC5 3 CAA CC6 CC4 CONECT CC6 3 CC5 CC1 HC6 CONECT CC1 3 CC6 CC2 NA CONECT CC2 3 CC1 CC3 NB CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC5 CC3 HC4 CONECT NA 3 CC1 CA FE CONECT CA 3 NA CA1 HA CONECT CA1 3 CA CA6 CA2 CONECT CA6 3 CA1 CA5 HA6 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA1 CA3 OA CONECT OA 2 CA2 FE CONECT FE 4 NA OA OB NB CONECT OB 2 FE CB2 CONECT CB2 3 OB CB3 CB1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB2 CB6 CB CONECT CB 3 CB1 NB HB CONECT NB 3 CC2 FE CB CONECT H2A 1 O2A CONECT HC6 1 CC6 CONECT HC3 1 CC3 CONECT HC4 1 CC4 CONECT HA 1 CA CONECT HA6 1 CA6 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB 1 CB END HET YOL 42 HETSYN YOL SALOPHEN-10-CARBOXYLATE IRON CHELATE HETNAM YOL [[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)] HETNAM 2 YOL BIS[PHENOLATO]](2-)-N,N',O,O']-IRON FORMUL YOL C21 H14 Fe1 N2 O4 2+ RESIDUE YOM 39 CONECT CA4 3 CA5 CA3 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 CA1 HA6 CONECT CA1 3 CA6 CA CA2 CONECT CA 3 CA1 NA HA CONECT NA 3 CA CC1 FE CONECT CC1 3 NA CC6 CC2 CONECT CC6 3 CC1 CC5 HC6 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA1 CA3 OA CONECT OA 2 CA2 FE CONECT FE 4 NA OA NB OB CONECT NB 3 FE CC2 CB CONECT CC2 3 CC1 NB CC3 CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC3 CC5 HC4 CONECT CC5 3 CC6 CC4 HC5 CONECT OB 2 FE CB2 CONECT CB2 3 OB CB1 CB3 CONECT CB1 3 CB2 CB CB6 CONECT CB 3 NB CB1 HB CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB5 CB3 HB4 CONECT CB3 3 CB2 CB4 HB3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA 1 CA CONECT HC6 1 CC6 CONECT HA3 1 CA3 CONECT HC3 1 CC3 CONECT HC4 1 CC4 CONECT HC5 1 CC5 CONECT HB 1 CB CONECT HB6 1 CB6 CONECT HB5 1 CB5 CONECT HB4 1 CB4 CONECT HB3 1 CB3 END HET YOM 39 HETSYN YOM SALOPHEN IRON CHELATE HETNAM YOM 2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLAT HETNAM 2 YOM O]](2-)-N,N',O,O']-IRON FORMUL YOM C20 H14 Fe1 N2 O2 2+ RESIDUE YPA 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C3 C12 C14 CONECT C12 3 C11 N13 C17 CONECT N13 3 C4 C12 C22 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C22 4 N13 C23 H221 H222 CONECT C23 4 C22 O26 H231 H232 CONECT O26 2 C23 C29 CONECT C29 3 O26 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C39 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C39 4 C32 C40 H391 H392 CONECT C40 4 C39 C43 O47 H40 CONECT C43 3 C40 O44 O45 CONECT O44 2 C43 H44 CONECT O45 1 C43 CONECT O47 2 C40 C49 CONECT C49 4 O47 C50 H491 H492 CONECT C50 4 C49 H501 H502 H503 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H40 1 C40 CONECT H44 1 O44 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET YPA 55 HETNAM YPA (S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROP HETNAM 2 YPA IONIC ACID FORMUL YPA C25 H25 N1 O4 RESIDUE YRR 24 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HO1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' HC51 HC52 CONECT C4' 4 C5' N4' C3' HC4 CONECT N4' 3 C4' C1' HN4 CONECT C3' 4 C4' O3' C2' HC3 CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' HC21 HC22 CONECT C1' 4 N4' C2' HC11 HC12 CONECT HOP3 1 OP3 CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT HC4 1 C4' CONECT HN4 1 N4' CONECT HC3 1 C3' CONECT HO3' 1 O3' CONECT HC21 1 C2' CONECT HC22 1 C2' CONECT HC11 1 C1' CONECT HC12 1 C1' CONECT HO1 1 OP2 END HET YRR 24 HETNAM YRR 3-HYDROXY-PYRROLIDIN-2-YLMETHYL-MONOPHOSPHATE GROUP FORMUL YRR C5 H12 N1 O5 P1 RESIDUE YSA 58 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O NAT CONECT O 1 C CONECT NAT 3 C SBI HAT CONECT SBI 4 NAT OAD OAE O5' CONECT OAD 1 SBI CONECT OAE 1 SBI CONECT O5' 2 SBI C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HAT 1 NAT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET YSA 58 HETSYN YSA TYROSYLADENYLATE HETNAM YSA 5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSINE FORMUL YSA C19 H23 N7 O8 S1 RESIDUE YSH 39 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 N3 C6 CONECT N3 2 N2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C1 C4 C20 CONECT C6 3 N2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 O14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 2 C8 N13 CONECT N13 1 C12 CONECT O14 2 C9 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 3 C5 O21 O22 CONECT O21 2 C20 H21 CONECT O22 1 C20 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 O21 END HET YSH 39 HETSYN YSH Y-700 HETNAM YSH 1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOX HETNAM 2 YSH YLIC ACID FORMUL YSH C16 H17 N3 O3 RESIDUE YT3 1 END HET YT3 1 HETNAM YT3 YTTRIUM (III) ION FORMUL YT3 Y1 3+ RESIDUE YVN 66 CONECT OBH 1 PBF CONECT PBF 4 OBH OBI OBG OBE CONECT OBI 2 PBF HOBI CONECT OBG 2 PBF HOBG CONECT OBE 2 PBF CBD CONECT CBD 3 OBE CBC CBJ CONECT CBC 3 CBD CBB HBC CONECT CBB 3 CBC CBA HBB CONECT CBJ 3 CBD CBK HBJ CONECT CBK 3 CBJ CBA HBK CONECT CBA 3 CBB CBK CAZ CONECT CAZ 4 CBA CAF CAG HAZ CONECT CAF 4 CAZ CAC CAG HAF CONECT CAC 3 CAF OAD NAB CONECT OAD 1 CAC CONECT NAB 3 CAC CAA HNAB CONECT CAA 4 NAB HAA1 HAA2 HAA3 CONECT CAG 4 CAZ CAF CAH HAG CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HNAJ CONECT CAK 4 NAJ CAW CAL HAK CONECT CAW 4 CAK CAX CAY HAW CONECT CAX 4 CAW HAX1 HAX2 HAX3 CONECT CAY 4 CAW HAY1 HAY2 HAY3 CONECT CAL 3 CAK OAM NAN CONECT OAM 1 CAL CONECT NAN 3 CAL CAO HNAN CONECT CAO 4 NAN CAT CAP HAO CONECT CAT 3 CAO OAV NAU CONECT OAV 1 CAT CONECT NAU 3 CAT HAU1 HAU2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 3 CAP OAS NAR CONECT OAS 1 CAQ CONECT NAR 3 CAQ HAR1 HAR2 CONECT HOBI 1 OBI CONECT HOBG 1 OBG CONECT HBC 1 CBC CONECT HBB 1 CBB CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HAZ 1 CAZ CONECT HAF 1 CAF CONECT HNAB 1 NAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG 1 CAG CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAW 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HAU1 1 NAU CONECT HAU2 1 NAU CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 NAR CONECT HAR2 1 NAR END HET YVN 66 HETNAM YVN N-({(1R,2R,3S)-2-[(METHYLAMINO)CARBONYL]-3-[4-(PHOSPHON HETNAM 2 YVN OOXY)PHENYL]CYCLOPROPYL}CARBONYL)-L-VALYL-L-ASPARTAMIDE FORMUL YVN C21 H30 N5 O9 P1 RESIDUE YYG 69 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 C12 CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C11 CONECT N3 3 C2 C3 C4 CONECT C3 4 N3 H31 H32 H33 CONECT C4 3 N9 C5 N3 CONECT C10 4 C11 H101 H102 H103 CONECT C11 3 N2 C10 C12 CONECT C12 3 N1 C11 C13 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 N20 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 C19 CONECT C19 4 O18 H191 H192 H193 CONECT N20 3 C15 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 H241 H242 H243 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN20 1 N20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET YYG 69 HETSYN YYG MODIFIED GUANOSINE-5'-PHOSPHATE HETNAM YYG 4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO-4, HETNAM 2 YYG 8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO-BUTY HETNAM 3 YYG RIC ACID METHYL ESTER FORMUL YYG C21 H29 N6 O12 P1 RESIDUE YYY 39 CONECT O3B 2 PB H3B CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H6 1 C6 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 CONECT H3B 1 O3B CONECT H2B 1 O2B CONECT H2A 1 O2A END HET YYY 39 HETNAM YYY DEOXYCYTIDINE DIPHOSPHATE FORMUL YYY C9 H15 N3 O10 P2 RESIDUE YZ9 27 CONECT C3 4 C11 H31 H32 H33 CONECT C11 4 C3 O2 H111 H112 CONECT O1 1 C12 CONECT O2 2 C11 C12 CONECT C6 3 C2 C10 H6 CONECT C5 3 C2 C9 H5 CONECT C4 3 C1 C8 H4 CONECT O3 2 C1 C7 CONECT C2 3 C6 C5 C1 CONECT C1 3 C4 O3 C2 CONECT C7 3 O3 O5 C9 CONECT C12 3 O1 O2 C9 CONECT O4 2 C8 HO4 CONECT O5 1 C7 CONECT C10 3 C6 C8 H10 CONECT C9 3 C5 C7 C12 CONECT C8 3 C4 O4 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H10 1 C10 END HET YZ9 27 HETNAM YZ9 7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER FORMUL YZ9 C12 H10 O5 RESIDUE Z 32 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HOP3 1 OP3 END HET Z 32 HETNAM Z ZEBULARINE FORMUL Z C9 H13 N2 O7 P1 RESIDUE Z23 48 CONECT C1 3 C2 C6 H29 CONECT C2 3 C1 C3 C23 CONECT C3 3 C2 C4 H30 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H31 CONECT C6 3 C1 C5 H32 CONECT O7 2 C4 C8 CONECT C8 3 O7 N9 C11 CONECT N9 2 C8 C10 CONECT C10 3 N9 C13 O14 CONECT C11 3 C8 C12 F26 CONECT C12 3 C11 C13 C27 CONECT C13 3 C10 C12 F28 CONECT O14 2 C10 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H33 CONECT C17 3 C16 C18 H34 CONECT C18 3 C17 C19 H35 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H36 CONECT C21 3 C19 N22 N38 CONECT N22 3 C21 H39 H46 CONECT C23 3 C2 N24 N25 CONECT N24 3 C23 H40 H48 CONECT N25 3 C23 H41 H47 CONECT F26 1 C11 CONECT C27 4 C12 H42 H43 H44 CONECT F28 1 C13 CONECT N38 3 C21 H49 H50 CONECT H29 1 C1 CONECT H30 1 C3 CONECT H31 1 C5 CONECT H32 1 C6 CONECT H33 1 C16 CONECT H34 1 C17 CONECT H35 1 C18 CONECT H36 1 C20 CONECT H39 1 N22 CONECT H46 1 N22 CONECT H40 1 N24 CONECT H48 1 N24 CONECT H41 1 N25 CONECT H47 1 N25 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C27 CONECT H49 1 N38 CONECT H50 1 N38 END HET Z23 48 HETSYN Z23 ZK-805623 HETNAM Z23 DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE FORMUL Z23 C20 H19 F2 N5 O2 2+ RESIDUE Z34 62 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT C2 3 C1 C3 N31 CONECT C3 3 C2 F2 C4 CONECT F2 1 C3 CONECT C4 3 C3 N5 O2 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 O1 CONECT O11 2 C16 H11 CONECT O1 2 C6 C11 CONECT C11 3 O1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 O11 C11 C15 CONECT C17 3 C13 N11 N12 CONECT N11 2 C17 H111 CONECT N12 3 C17 H121 H122 CONECT O2 2 C4 C21 CONECT C21 3 O2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 N21 N22 CONECT N21 3 C27 C30 C28 CONECT C30 4 N21 H301 H302 H303 CONECT N22 2 C27 C29 CONECT C28 4 N21 C29 H281 H282 CONECT C29 4 N22 C28 H291 H292 CONECT N31 3 C2 C32 C36 CONECT C32 4 N31 C33 H321 H322 CONECT C33 3 C32 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT C36 4 N31 H361 H362 H363 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H111 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 O35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET Z34 62 HETNAM Z34 N-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-3,5-DIFL HETNAM 2 Z34 UORO-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOX HETNAM 3 Z34 Y]PYRIDIN-4-YL]-N-METHYLGLYCINE FORMUL Z34 C25 H24 F2 N6 O5 RESIDUE Z5A 81 CONECT N1T 3 C2T C6T C1' CONECT C2T 3 N1T O2T N3T CONECT O2T 1 C2T CONECT N3T 3 C2T C4T H3T CONECT C4T 3 N3T O4T C5T CONECT O4T 1 C4T CONECT C5T 3 C4T C6T C7T CONECT C6T 3 N1T C5T H6T CONECT C7T 4 C5T H7T1 H7T2 H7T3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' NA3 H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 N1T O4' C2' H1' CONECT NA3 2 C3' N3B CONECT N3B 2 NA3 N3C CONECT N3C 1 N3B CONECT PA 4 O5' O1P O2P OPA CONECT O1P 1 PA CONECT O2P 1 PA CONECT OPA 2 PA PB CONECT PB 4 OPA O3P O4P OPB CONECT O3P 1 PB CONECT O4P 1 PB CONECT OPB 2 PB PC CONECT PC 4 OPB O5P O6P OPC CONECT O5P 1 PC CONECT O6P 1 PC CONECT OPC 2 PC PD CONECT PD 4 OPC O7P O8P OPD CONECT O7P 1 PD CONECT O8P 1 PD CONECT OPD 2 PD PE CONECT PE 4 OPD O9P OAP O5B CONECT O9P 1 PE CONECT OAP 1 PE CONECT O5B 2 PE C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B HO'3 CONECT C2B 4 C3B O2' C1B H2' CONECT O2' 2 C2B HO'2 CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT H3T 1 N3T CONECT H6T 1 C6T CONECT H7T1 1 C7T CONECT H7T2 1 C7T CONECT H7T3 1 C7T CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO'3 1 O3' CONECT H2' 1 C2B CONECT HO'2 1 O2' CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A END HET Z5A 81 HETNAM Z5A P1-(5'-ADENOSYL)P5-(5'-(3'AZIDO-3'-DEOXYTHYMIDYL))PENTA HETNAM 2 Z5A PHOSPHATE FORMUL Z5A C20 H24 N10 O22 P5 5- RESIDUE ZAB 35 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA2 HA3 CONECT CB 3 CA CG2 CG1 CONECT CG2 3 CB CD2 HG2 CONECT CD2 3 CG2 CE HD2 CONECT CE 3 CD2 CD1 HE CONECT CD1 3 CE CG1 NG CONECT CG1 3 CB CD1 HG1 CONECT NG 2 CD1 NI CONECT NI 2 NG CI CONECT CI 3 NI CJ2 CJ1 CONECT CJ2 3 CI CK2 HJ2 CONECT CK2 3 CJ2 CL HK2 CONECT CL 3 CK2 CK1 HL CONECT CK1 3 CL CJ1 CM CONECT CJ1 3 CI CK1 HJ1 CONECT CM 4 CK1 C HM2 HM3 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HG2 1 CG2 CONECT HD2 1 CD2 CONECT HE 1 CE CONECT HG1 1 CG1 CONECT HJ2 1 CJ2 CONECT HK2 1 CK2 CONECT HL 1 CL CONECT HJ1 1 CJ1 CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET ZAB 35 HETNAM ZAB (3-{(Z)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC A HETNAM 2 ZAB CID FORMUL ZAB C15 H15 N3 O2 RESIDUE ZAF 60 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT C2A 4 C2 CP1 H2A1 H2A2 CONECT C2 4 C1 C2A O3 H2 CONECT CP1 3 C2A CP2 CP6 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT O3 2 C2 P3 CONECT P3 4 O3 O3A O3B C4 CONECT O3A 1 P3 CONECT O3B 2 P3 HOB3 CONECT C4 4 P3 C4A N5 H4 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 C7A N8 H7 CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 O10 CONECT O9 1 C9 CONECT O10 2 C9 C11 CONECT C11 4 O10 C1X H111 H112 CONECT C1X 3 C11 C2X C6X CONECT C2X 3 C1X C3X HP2' CONECT C3X 3 C2X C4X HP3' CONECT C4X 3 C3X C5X HP4' CONECT C5X 3 C4X C6X HP5' CONECT C6X 3 C1X C5X HP6' CONECT HOB1 1 O1B CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2 1 C2 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 CONECT HOB3 1 O3B CONECT H4 1 C4 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HP2' 1 C2X CONECT HP3' 1 C3X CONECT HP4' 1 C4X CONECT HP5' 1 C5X CONECT HP6' 1 C6X END HET ZAF 60 HETNAM ZAF O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL HETNAM 2 ZAF )HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID FORMUL ZAF C22 H27 N2 O8 P1 RESIDUE ZAH 43 CONECT C1 3 O2 O20 C3 CONECT O2 1 C1 CONECT O20 2 C1 H20 CONECT C3 4 C1 C4 N7 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 N7 H6C1 H6C2 CONECT N7 3 C3 C6 C8 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 N14 H10 CONECT C11 4 C10 H111 H112 H113 CONECT N14 3 C10 C15 H14 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 HA CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H20 1 O20 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H14 1 N14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HA 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET ZAH 43 HETSYN ZAH Z-ALA PROLINAL HETNAM ZAH N-[(BENZYLOXY)CARBONYL]-L-ALANYL-L-PROLINE FORMUL ZAH C16 H20 N2 O5 RESIDUE ZAM 54 CONECT C13 4 C02 N16 H131 H132 CONECT C21 3 N16 O22 C23 CONECT C27 3 C04 N28 O29 CONECT C30 4 N28 C37 H301 H302 CONECT C33 4 N28 H331 H332 H333 CONECT C01 3 C02 C06 N10 CONECT C02 3 C13 C01 C03 CONECT C03 3 C02 C04 H03 CONECT C04 3 C27 C03 C05 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N10 3 C01 H101 H102 CONECT N16 3 C13 C21 C17 CONECT C17 4 N16 H171 H172 H173 CONECT O22 1 C21 CONECT C23 4 C21 H231 H232 H233 CONECT N28 3 C27 C30 C33 CONECT O29 1 C27 CONECT C37 3 C30 C38 N41 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C47 CONECT C40 3 C39 N41 C51 CONECT N41 3 C37 C40 C43 CONECT C43 4 N41 H431 H432 H433 CONECT C47 3 C39 C48 H47 CONECT C48 3 C47 C52 H48 CONECT C51 3 C40 C52 H51 CONECT C52 3 C48 C51 H52 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H38 1 C38 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H51 1 C51 CONECT H52 1 C52 END HET ZAM 54 HETNAM ZAM 3-[(ACETYL-METHYL-AMINO)-METHYL]-4-AMINO-N-METHYL-N-(1- HETNAM 2 ZAM METHYL-1H-INDOL-2-YLMETHYL)-BENZAMIDE FORMUL ZAM C22 H26 N4 O2 RESIDUE ZAP 43 CONECT C1 3 C2 N1 N2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 N3 P H8 CONECT C9 3 N3 O3 O4 CONECT C10 4 C11 O4 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT N3 3 C8 C9 HN3 CONECT O3 1 C9 CONECT O4 2 C9 C10 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT P 4 C8 O1P O2P O3P CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET ZAP 43 HETSYN ZAP Z-AMIDINOPHENYLMETHANE-PHOSPHONATE HETNAM ZAP [N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PH HETNAM 2 ZAP OSPHONATE FORMUL ZAP C16 H18 N3 O5 P1 RESIDUE ZAR 29 CONECT O1 1 C2 CONECT C2 3 O1 N3 C7 CONECT N3 3 C2 N4 HN3 CONECT N4 2 N3 C5 CONECT C5 3 N4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O18 CONECT C11 3 C10 C12 O15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 O15 F16 F17 H14 CONECT O15 2 C11 C14 CONECT F16 1 C14 CONECT F17 1 C14 CONECT O18 2 C10 C19 CONECT C19 4 O18 H191 H192 H193 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ZAR 29 HETNAM ZAR 6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-O HETNAM 2 ZAR NE FORMUL ZAR C12 H10 F2 N2 O3 RESIDUE ZBA 65 CONECT O18 1 C44 CONECT C44 3 O18 C45 O17 CONECT C45 4 C44 C46 H45 H45A CONECT C46 3 C45 C48 C47 CONECT C48 3 C46 H48 H48A CONECT C47 4 C46 H47 H47A H47B CONECT O17 2 C44 C31 CONECT C31 4 O17 C30 C32 H31 CONECT C30 4 C31 C29 H30 H30A CONECT C32 3 C31 C39 C33 CONECT C39 4 C32 H39 H39A H39B CONECT C33 3 C32 C34 H33 CONECT C34 4 C33 O10 C29 H34 CONECT O10 2 C34 C25 CONECT C29 4 C30 C34 C38 C28 CONECT C38 4 C29 O12 H38 H38A CONECT O12 2 C38 C40 CONECT C40 3 O12 C41 O13 CONECT C41 4 C40 H41 H41A H41B CONECT O13 1 C40 CONECT C28 4 C29 C37 C35 C27 CONECT C37 4 C28 H37 H37A H37B CONECT C35 4 C28 C25 C36 O11 CONECT C25 4 O10 C35 C26 H25 CONECT C36 4 C35 O11 H36 H36A CONECT O11 2 C35 C36 CONECT C27 4 C28 C26 O14 H27 CONECT C26 4 C25 C27 O16 H26 CONECT O16 2 C26 HO16 CONECT O14 2 C27 C42 CONECT C42 3 O14 O15 C43 CONECT O15 1 C42 CONECT C43 4 C42 H43 H43A H43B CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H25 1 C25 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H27 1 C27 CONECT H26 1 C26 CONECT HO16 1 O16 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 END HET ZBA 65 HETSYN ZBA None HETNAM ZBA 12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacet HETNAM 2 ZBA ate-8-isovalerate FORMUL ZBA C24 H32 O9 RESIDUE ZD6 54 CONECT CAK 4 CAM CBC HAK1 HAK2 CONECT CAM 4 CAK NBD HAM1 HAM2 CONECT NBD 3 CAM CAB CAN CONECT CAB 4 NBD HAB1 HAB2 HAB3 CONECT CAN 4 NBD CAL HAN1 HAN2 CONECT CAL 4 CAN CBC HAL1 HAL2 CONECT CBC 4 CAK CAL CAO HBC CONECT CAO 4 CBC OAT HAO1 HAO2 CONECT OAT 2 CAO CAY CONECT CAY 3 OAT CAI CAX CONECT CAI 3 CAY C4 HAI CONECT CAX 3 CAY OAS CAJ CONECT OAS 2 CAX CAA CONECT CAA 4 OAS HAA1 HAA2 HAA3 CONECT CAJ 3 CAX C5 HAJ CONECT C5 3 CAJ C4 C6 CONECT C4 3 CAI C5 N3 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAR CONECT NAR 2 C6 CAW CONECT CAW 3 NAR CAF CAV CONECT CAF 3 CAW CAE HAF CONECT CAE 3 CAF CAU HAE CONECT CAU 3 CAE BR CAH CONECT BR 1 CAU CONECT CAH 3 CAU CAV HAH CONECT CAV 3 CAW CAH FAC CONECT FAC 1 CAV CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HBC 1 CBC CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAI 1 CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ 1 CAJ CONECT H3 1 N3 CONECT H2 1 C2 CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH END HET ZD6 54 HETNAM ZD6 4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDI HETNAM 2 ZD6 N-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE FORMUL ZD6 C22 H24 Br1 F1 N4 O2 RESIDUE ZDP 30 CONECT OAE 2 CAP HOAE CONECT CAP 3 OAE OAG CAS CONECT OAG 1 CAP CONECT CAS 4 CAP NAB CAK HAS CONECT NAB 3 CAS HAB1 HAB2 CONECT CAK 4 CAS CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAM HAJ1 HAJ2 CONECT CAM 4 CAJ CAT HAM1 HAM2 CONECT CAT 4 CAM NAC CAQ CAN CONECT NAC 3 CAT HAC1 HAC2 CONECT CAQ 3 CAT OAH OAF CONECT OAH 2 CAQ HOAH CONECT OAF 1 CAQ CONECT CAN 4 CAT HAN1 HAN2 HAN3 CONECT HOAE 1 OAE CONECT HAS 1 CAS CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HOAH 1 OAH CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN END HET ZDP 30 HETNAM ZDP (2S,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID FORMUL ZDP C8 H16 N2 O4 RESIDUE ZDR 30 CONECT CAN 4 CAT HAN1 HAN2 HAN3 CONECT CAT 4 CAN NAC CAQ CAM CONECT NAC 3 CAT HAC1 HAC2 CONECT CAQ 3 CAT OAF OAH CONECT OAF 2 CAQ HOAF CONECT OAH 1 CAQ CONECT CAM 4 CAT CAJ HAM1 HAM2 CONECT CAJ 4 CAM CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAS HAK1 HAK2 CONECT CAS 4 CAK NAB CAP HAS CONECT NAB 3 CAS HAB1 HAB2 CONECT CAP 3 CAS OAE OAG CONECT OAE 2 CAP HOAE CONECT OAG 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HOAF 1 OAF CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAS 1 CAS CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HOAE 1 OAE END HET ZDR 30 HETNAM ZDR (2R,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID FORMUL ZDR C8 H16 N2 O4 RESIDUE ZDU 44 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A C5G H5B1 H5B2 CONECT C5G 4 C5B N5D H5G1 H5G2 CONECT N5D 3 C5G H5D1 H5D2 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5G1 1 C5G CONECT H5G2 1 C5G CONECT H5D1 1 N5D CONECT H5D2 1 N5D CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET ZDU 44 HETNAM ZDU 5-(3-AMINOPROPYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL ZDU C12 H20 N3 O8 P1 RESIDUE ZEA 29 CONECT O16 2 C14 H16 CONECT C14 4 O16 C13 H141 H142 CONECT C13 3 C14 C15 C12 CONECT C15 4 C13 H151 H152 H153 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C6 H10 CONECT C6 3 N10 C5 N1 CONECT C5 3 C6 N9 C4 CONECT N9 2 C5 C8 CONECT C4 3 C5 N7 N3 CONECT N7 3 C4 C8 H7 CONECT C8 3 N9 N7 H8 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT H16 1 O16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H2 1 C2 END HET ZEA 29 HETSYN ZEA TRANS-ZEATIN HETNAM ZEA (2Z)-2-METHYL-4-(9H-PURIN-6-YLAMINO)-2-BUTEN-1-OL FORMUL ZEA C10 H13 N5 O1 RESIDUE ZEB 31 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5 1 O5' END HET ZEB 31 HETNAM ZEB 4-HYDROXY-3,4-DIHYDRO-ZEBULARINE FORMUL ZEB C9 H14 N2 O6 RESIDUE ZEC 20 CONECT O1 2 C2 HO1 CONECT C2 3 O1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 S8 C5 CONECT S8 2 C6 C9 CONECT C9 3 S8 S11 N10 CONECT S11 4 C9 N14 O13 O12 CONECT N14 3 S11 H141 H142 CONECT O13 1 S11 CONECT O12 1 S11 CONECT N10 2 C9 C5 CONECT C5 3 C6 N10 C4 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H4 1 C4 CONECT H3 1 C3 END HET ZEC 20 HETNAM ZEC 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE FORMUL ZEC C7 H6 N2 O3 S2 RESIDUE ZED 40 CONECT CZ1 3 CZ2 CZ6 HZ1 CONECT CZ2 3 CZ1 CZ3 SZ1 CONECT CZ3 3 CZ2 CZ4 HZ3 CONECT CZ4 3 CZ3 CZ5 HZ4 CONECT CZ5 3 CZ4 CZ6 HZ5 CONECT CZ6 3 CZ1 CZ5 HZ6 CONECT CZ7 4 CZ8 CZ9 NZ1 HZ7 CONECT CZ8 3 CZ7 OZ1 OZ2 CONECT CZ9 4 CZ7 CZA HZ91 HZ92 CONECT CZA 4 CZ9 CZB SZ1 H100 CONECT CZB 4 CZA NZ1 H111 H112 CONECT CZC 4 CZD H121 H122 H123 CONECT CZD 4 CZC CZE CZF H133 CONECT CZE 3 CZD OZ3 NZ1 CONECT CZF 4 CZD SZ2 H151 H152 CONECT OZ1 2 CZ8 HOZ1 CONECT OZ2 1 CZ8 CONECT OZ3 1 CZE CONECT NZ1 3 CZ7 CZB CZE CONECT SZ1 2 CZ2 CZA CONECT SZ2 2 CZF HSZ2 CONECT HZ1 1 CZ1 CONECT HZ3 1 CZ3 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 CONECT HZ6 1 CZ6 CONECT HZ7 1 CZ7 CONECT HZ91 1 CZ9 CONECT HZ92 1 CZ9 CONECT H100 1 CZA CONECT H111 1 CZB CONECT H112 1 CZB CONECT H121 1 CZC CONECT H122 1 CZC CONECT H123 1 CZC CONECT H133 1 CZD CONECT H151 1 CZF CONECT H152 1 CZF CONECT HOZ1 1 OZ1 CONECT HSZ2 1 SZ2 END HET ZED 40 HETSYN ZED ZOFENOPRILAT HETNAM ZED L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-( HETNAM 2 ZED PHENYLTHIO)-, 4S FORMUL ZED C15 H19 N1 O3 S2 RESIDUE ZEM 76 CONECT ZN 4 NA NB NC ND CONECT NA 3 ZN C1A C4A CONECT NB 3 ZN C1B C4B CONECT NC 3 ZN C1C C4C CONECT ND 3 ZN C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B OZ C4A CONECT OZ 2 CHB HZ CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HZ 1 OZ CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET ZEM 76 HETSYN ZEM ZN(II)-(20-OXO-PROTOPORPHYRIN IX) HETNAM ZEM 20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II) FORMUL ZEM C34 H32 N4 O5 Zn1 RESIDUE ZEN 61 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C6 3 N1 C5 H6 CONECT C4 3 C3 C5 N7 CONECT N7 3 C4 C8 C12 CONECT C8 4 N7 C9 H82 H81 CONECT C9 4 C8 C10 H92 H91 CONECT C11 4 C12 C10 H112 H111 CONECT C12 4 N7 C11 H122 H121 CONECT C10 4 C9 C11 C13 H10 CONECT C13 3 C10 O23 N14 CONECT O23 1 C13 CONECT N14 3 C13 C15 C19 CONECT C15 4 N14 C16 H152 H151 CONECT C16 4 C15 N17 H162 H161 CONECT C18 4 C19 N17 H182 H181 CONECT C19 4 N14 C18 H192 H191 CONECT N17 3 C16 C18 S20 CONECT S20 4 N17 O21 O22 C24 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C24 3 S20 C25 C33 CONECT C25 3 C24 C26 H25 CONECT C33 3 C24 C34 H33 CONECT C34 3 C33 C27 H34 CONECT C26 3 C25 C27 C31 CONECT C27 3 C34 C26 C28 CONECT C28 3 C27 C29 H28 CONECT C30 3 C31 C29 H30 CONECT C31 3 C26 C30 H31 CONECT C29 3 C28 C30 CL32 CONECT CL32 1 C29 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H10 1 C10 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H25 1 C25 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET ZEN 61 HETNAM ZEN [4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]- ( HETNAM 2 ZEN 3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)- METHANON HETNAM 3 ZEN E FORMUL ZEN C25 H27 Cl1 N4 O3 S1 RESIDUE ZES 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT C10 3 C3 N11 O34 CONECT N11 3 C10 C12 C14 CONECT C12 3 N11 N13 O33 CONECT N13 3 C4 C12 C27 CONECT C14 4 N11 C15 H141 H142 CONECT C15 3 C14 C18 C22 CONECT C18 3 C15 C19 F35 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 BR3 CONECT C21 3 C20 C22 H21 CONECT C22 3 C15 C21 H22 CONECT CL6 1 C6 CONECT C27 4 N13 C28 H271 H272 CONECT C28 3 C27 O31 O32 CONECT O31 1 C28 CONECT O32 2 C28 H32 CONECT O33 1 C12 CONECT O34 1 C10 CONECT F35 1 C18 CONECT BR3 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H32 1 O32 END HET ZES 37 HETNAM ZES [3-(4-BROMO-2-FLUORO-BENZYL)-7-CHLORO-2,4-DIOXO-3,4-DIH HETNAM 2 ZES YDRO-2H-QUINAZOLIN-1-YL]-ACETIC ACID FORMUL ZES C17 H11 Br1 Cl1 F1 N2 O4 RESIDUE ZEX 98 CONECT C6 3 C1 C5 C7 CONECT C17 4 C1 H171 H172 H173 CONECT C4 4 C3 C5 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C17 C2 C16 CONECT C5 3 C6 C4 C18 CONECT C18 4 C5 H181 H182 H183 CONECT C16 4 C1 H161 H162 H163 CONECT O23 2 C23 H1 CONECT C26 3 C27 C21 C25 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H191 H192 H193 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H201 H202 H203 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C35 3 C15 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C40 C32 CONECT C40 4 C33 H401 H402 H403 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C39 C28 CONECT C39 4 C29 H391 H392 H393 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT C21 4 C26 C36 C37 C22 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 O23 C22 C24 H23 CONECT C24 4 C23 C25 C38 H24 CONECT C25 3 C26 C24 H25 CONECT C38 4 C24 H381 H382 H383 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H1 1 O23 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET ZEX 98 HETSYN ZEX ZEAXANTHIN HETNAM ZEX (3S,5R,6S,3'S,5'R,6'S) BETA-CAROTENE-3,23-DIOL FORMUL ZEX C40 H56 O2 RESIDUE ZFB 42 CONECT N1 3 C1 C9 HN1 CONECT C1 3 N1 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 N1 C10 C12 H9 CONECT C10 3 C9 O3 C11 CONECT O3 1 C10 CONECT C11 4 C10 N2 H111 H112 CONECT N2 2 C11 N3 CONECT N3 1 N2 CONECT C12 4 C9 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET ZFB 42 HETNAM ZFB (3R)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-OXO-4-PHENYLBUTAN HETNAM 2 ZFB E-1-DIAZONIUM FORMUL ZFB C18 H18 N3 O3 1+ RESIDUE ZH3 7 CONECT ZN 3 OH1 OH2 OH3 CONECT OH1 2 ZN HH1 CONECT OH2 2 ZN HH2 CONECT OH3 2 ZN HH3 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HH3 1 OH3 END HET ZH3 7 HETNAM ZH3 ZINC TRIHYDROXIDE FORMUL ZH3 H3 O3 Zn1 1- RESIDUE ZID 82 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N C7Z CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT C7Z 3 C4N O7Z C4Z CONECT O7Z 1 C7Z CONECT N1Z 2 C2Z C6Z CONECT C2Z 3 N1Z C3Z H2Z CONECT C3Z 3 C2Z C4Z H3Z CONECT C4Z 3 C7Z C3Z C5Z CONECT C5Z 3 C4Z C6Z H5Z CONECT C6Z 3 N1Z C5Z H6Z CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H2Z 1 C2Z CONECT H3Z 1 C3Z CONECT H5Z 1 C5Z CONECT H6Z 1 C6Z END HET ZID 82 HETNAM ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE FORMUL ZID C27 H30 N8 O15 P2 RESIDUE ZIO 109 CONECT C10 4 C11 C9 C34 H10 CONECT C11 4 C10 C12 O12 H11 CONECT C12 4 C11 C13 C35 H12 CONECT C13 4 C12 O2 C36 H13 CONECT O2 2 C13 C1 CONECT C2 4 C3 C1 C30 HB CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C31 H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 C7 C32 H6 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C33 O10 CONECT C9 3 C10 C8 O11 CONECT O11 1 C9 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT O3 2 C3 C14 CONECT O7 2 C5 C22 CONECT C34 4 C10 H341 H342 H343 CONECT C33 4 C8 O10 H331 H332 CONECT C35 4 C12 H351 H352 H353 CONECT O12 2 C11 HA CONECT C36 4 C13 H361 H362 H363 CONECT C30 4 C2 H301 H302 H303 CONECT C32 4 C6 H321 H322 H323 CONECT C22 4 O7 C23 O9 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 N1 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C23 H8 CONECT C28 4 N1 H281 H282 H283 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O5 H16 CONECT C17 4 C16 C18 O6 H17 CONECT C18 4 C17 O4 C21 H18 CONECT O4 2 C14 C18 CONECT O5 2 C16 C20 CONECT O6 2 C17 HC CONECT O10 2 C8 C33 CONECT C20 4 O5 H201 H202 H203 CONECT C29 4 N1 H291 H292 H293 CONECT C21 4 C18 H211 H212 H213 CONECT C31 4 C4 H311 H312 H313 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HB 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HA 1 O12 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H8 1 O8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HC 1 O6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET ZIO 109 HETSYN ZIO OLEANDOMYCIN HETNAM ZIO (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-HYDROXY-5,7,8,11 HETNAM 2 ZIO ,13,15-HEXAMETHYL-4,10-DIOXO-14-{[3,4,6-TRIDEOXY-3-(DIM HETNAM 3 ZIO ETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-1,9-DIOXASPI HETNAM 4 ZIO RO[2.13]HEXADEC-12-YL 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-AR HETNAM 5 ZIO ABINO-HEXOPYRANOSIDE FORMUL ZIO C35 H61 N1 O12 RESIDUE ZIP 28 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 4 C13 H151 H152 H153 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C6 H10 CONECT C6 3 N10 C5 N1 CONECT C5 3 C6 N9 C4 CONECT N9 2 C5 C8 CONECT C4 3 C5 N7 N3 CONECT N7 3 C4 C8 H7 CONECT C8 3 N9 N7 H8 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H2 1 C2 END HET ZIP 28 HETSYN ZIP ISOPENTENYLADENINE HETNAM ZIP N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE FORMUL ZIP C10 H13 N5 RESIDUE ZIT 124 CONECT C1 3 C2 O1 O14 CONECT C2 4 C1 C3 C17 H2 CONECT C3 4 C2 C4 O1B H3 CONECT C4 4 C3 C5 C18 H4 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C5 C7 C19 O6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C20 H8 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 C21 CONECT C11 4 N10 C12 C22 H11 CONECT C12 4 C11 C13 O12 H12 CONECT C13 4 C12 C14 C23 O13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C2 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C6 H191 H192 H193 CONECT C20 4 C8 H201 H202 H203 CONECT C21 4 N10 H211 H212 H213 CONECT C22 4 C11 H221 H222 H223 CONECT C23 4 C13 H231 H232 H233 CONECT O1 1 C1 CONECT O6 2 C6 HO6 CONECT O12 2 C12 HO12 CONECT O13 2 C13 HO13 CONECT O14 2 C1 C14 CONECT C1A 4 C2A O1A O5A H1A1 CONECT C2A 4 C1A C3A O2A H2A1 CONECT C3A 4 C2A C4A N3A H3A1 CONECT C4A 4 C3A C5A H4A1 H4A2 CONECT C5A 4 C4A C6A O5A H5A1 CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A HO2A CONECT N3A 3 C3A C7A C8A CONECT O5A 2 C1A C5A CONECT C1B 4 C2B O1B O5B H1B1 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B H4B1 CONECT C5B 4 C4B C6B O5B H5B1 CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT C8B 4 O3B H8B1 H8B2 H8B3 CONECT O1B 2 C3 C1B CONECT O3B 2 C3B C8B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO6 1 O6 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H1A1 1 C1A CONECT H2A1 1 C2A CONECT H3A1 1 C3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT HO2A 1 O2A CONECT H1B1 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H4B1 1 C4B CONECT H5B1 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT HO4B 1 O4B END HET ZIT 124 HETNAM ZIT AZITHROMYCIN FORMUL ZIT C38 H72 N2 O12 RESIDUE ZK5 56 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 F9 CONECT C10 4 C5 C1 C9 C19 CONECT C11 4 C9 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O4 CONECT C21 4 C20 O5 H211 H212 CONECT F9 1 C9 CONECT O1 1 C3 CONECT O2 2 C11 H2 CONECT O3 2 C17 H3 CONECT O4 1 C20 CONECT O5 2 C21 H5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H5 1 O5 END HET ZK5 56 HETNAM ZK5 9ALPHA-FLUOROCORTISOL FORMUL ZK5 C21 H29 F1 O5 RESIDUE ZK9 48 CONECT C1 3 C2 C6 H29 CONECT C2 3 C1 C3 C23 CONECT C3 3 C2 C4 H30 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H31 CONECT C6 3 C1 C5 H32 CONECT O7 2 C4 C8 CONECT C8 3 O7 N9 C11 CONECT N9 2 C8 C10 CONECT C10 3 N9 C13 O14 CONECT C11 3 C8 C12 F26 CONECT C12 3 C11 C13 C27 CONECT C13 3 C10 C12 F28 CONECT O14 2 C10 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H33 CONECT C17 3 C16 C18 H34 CONECT C18 3 C17 C19 H35 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H36 CONECT C21 4 C19 N22 H37 H38 CONECT N22 4 C21 H39 H45 H46 CONECT C23 3 C2 N24 N25 CONECT N24 3 C23 H40 H48 CONECT N25 3 C23 H41 H47 CONECT F26 1 C11 CONECT C27 4 C12 H42 H43 H44 CONECT F28 1 C13 CONECT H29 1 C1 CONECT H30 1 C3 CONECT H31 1 C5 CONECT H32 1 C6 CONECT H33 1 C16 CONECT H34 1 C17 CONECT H35 1 C18 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 N22 CONECT H45 1 N22 CONECT H46 1 N22 CONECT H40 1 N24 CONECT H48 1 N24 CONECT H41 1 N25 CONECT H47 1 N25 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C27 END HET ZK9 48 HETSYN ZK9 ZK-806299 HETNAM ZK9 [3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5-DIF HETNAM 2 ZK9 LUORO-4-METHYL-PYRIDINE FORMUL ZK9 C20 H20 F2 N4 O2 2+ RESIDUE ZMR 43 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 HO1 CONECT O1B 1 C1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 NE H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT NE 2 C4 CZ CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HN11 HN12 CONECT NH2 3 CZ HN21 HN22 CONECT HO1 1 O1A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HN11 1 NH1 CONECT HN12 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET ZMR 43 HETSYN ZMR MODIFIED SIALIC ACID HETNAM ZMR ZANAMIVIR FORMUL ZMR C12 H20 N4 O7 RESIDUE ZN 1 END HET ZN 1 HETNAM ZN ZINC ION FORMUL ZN Zn1 2+ RESIDUE ZN2 1 END HET ZN2 1 HETNAM ZN2 ZINC ION ON 3-FOLD CRYSTAL AXIS FORMUL ZN2 Zn1 2+ RESIDUE ZN3 4 CONECT ZN 1 O1 CONECT O1 3 ZN HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET ZN3 4 HETNAM ZN3 ZINC ION, 1 WATER COORDINATED FORMUL ZN3 H2 O1 Zn1 2+ RESIDUE ZNH 75 CONECT ZN 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 ZN C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 ZN C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 ZN C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 ZN C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET ZNH 75 HETNAM ZNH PROTOPORPHYRIN IX CONTAINING ZN FORMUL ZNH C34 H32 N4 O4 Zn1 RESIDUE ZNO 7 CONECT ZN 2 O1 O2 CONECT O1 3 ZN HO11 HO12 CONECT O2 3 ZN HO13 HO14 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO13 1 O2 CONECT HO14 1 O2 END HET ZNO 7 HETNAM ZNO ZINC ION, 2 WATERS COORDINATED FORMUL ZNO H4 O2 Zn1 2+ RESIDUE ZO3 10 CONECT ZN 3 O1 O2 O3 CONECT O1 3 ZN HO11 HO12 CONECT O2 3 ZN HO21 HO22 CONECT O3 3 ZN HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET ZO3 10 HETNAM ZO3 ZINC ION, 3 WATERS COORDINATED FORMUL ZO3 H6 O3 Zn1 2+ RESIDUE ZOL 26 CONECT O17 2 P14 H17 CONECT P14 4 O17 O16 O15 C8 CONECT O16 2 P14 H1 CONECT O15 1 P14 CONECT C8 4 P14 P9 O13 C7 CONECT P9 4 C8 O10 O11 O12 CONECT O10 2 P9 H10 CONECT O11 2 P9 H11 CONECT O12 1 P9 CONECT O13 2 C8 H13 CONECT C7 4 C8 N15 H71 H72 CONECT N15 3 C7 C16 C19 CONECT C16 3 N15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 H18 CONECT C19 3 N15 C18 H19 CONECT H17 1 O17 CONECT H1 1 O16 CONECT H10 1 O10 CONECT H11 1 O11 CONECT H13 1 O13 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET ZOL 26 HETSYN ZOL (1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID HETNAM ZOL ZOLEDRONIC ACID FORMUL ZOL C5 H10 N2 O7 P2 RESIDUE ZPG 73 CONECT O29 2 C27 HO29 CONECT C27 4 O29 C28 C24 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C24 4 C27 O23 H241 H242 CONECT O23 2 C24 C22 CONECT C22 4 O23 C26 C21 H22 CONECT C26 4 C22 H261 H262 H263 CONECT C21 4 C22 O20 H211 H212 CONECT O20 2 C21 C20 CONECT C20 4 O20 C25 C18 H20 CONECT C25 4 C20 H251 H252 H253 CONECT C18 4 C20 O17 H181 H182 CONECT O17 2 C18 C15 CONECT C15 4 O17 C16 C14 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C11 CONECT C11 4 O13 C12 C10 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 4 C11 O9 H101 H102 CONECT O9 2 C10 C7 CONECT C7 4 O9 C8 C6 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C6 4 C7 O5 H61 H62 CONECT O5 2 C6 C4 CONECT C4 4 O5 C2 H41 H42 CONECT C2 4 C4 C3 O1 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 2 C2 HO1 CONECT HO29 1 O29 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 END HET ZPG 73 HETNAM ZPG (2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-PENTAMETHYL-4,7 HETNAM 2 ZPG ,10,13,16,19-HEXAOXADOCOSANE-2,21-DIOL FORMUL ZPG C21 H44 O8 RESIDUE ZPQ 99 CONECT C11 3 C12 C13 H11 CONECT C12 3 C11 N11 C14 CONECT N11 2 C12 N12 CONECT N12 3 N11 C13 C15 CONECT C13 3 C11 N12 C17 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 N12 O11 H151 H152 CONECT O11 2 C15 C16 CONECT C16 3 O11 O12 N2 CONECT C17 4 C13 H171 H172 H173 CONECT O12 1 C16 CONECT N2 3 C16 C21 HN2 CONECT C21 4 N2 C22 C25 H21 CONECT C22 4 C21 S2 H221 H222 CONECT S2 4 C22 O22 O23 C23 CONECT O22 1 S2 CONECT O23 1 S2 CONECT C23 4 S2 H231 H232 H233 CONECT C25 3 C21 O2 N3 CONECT O2 1 C25 CONECT N3 3 C25 C31 HN3 CONECT C31 4 N3 C32 C33 H31 CONECT C32 4 C31 C37 O31 H32 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 4 C32 C38 H371 H372 CONECT C38 4 C37 C39 C30 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C30 3 C38 O32 N4 CONECT O31 2 C32 HO31 CONECT O32 1 C30 CONECT N4 3 C30 C41 HN4 CONECT C41 4 N4 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O4 N5 CONECT O4 1 C45 CONECT N5 3 C45 C51 HN5 CONECT C51 4 N5 C52 H511 H512 CONECT C52 4 C51 C53 C54 H52 CONECT C53 4 C52 H531 H532 H533 CONECT C54 4 C52 H541 H542 H543 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN2 1 N2 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN3 1 N3 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HO31 1 O31 CONECT HN4 1 N4 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HN5 1 N5 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET ZPQ 99 HETNAM ZPQ N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL) HETNAM 2 ZPQ METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4- HETNAM 3 ZPQ HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE FORMUL ZPQ C30 H54 N6 O8 S1 RESIDUE ZPR 46 CONECT C1 3 O2 C3 H11 CONECT O2 1 C1 CONECT C3 4 C1 C4 N7 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C3 C6 C8 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 N14 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C10 C13 C15 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 END HET ZPR 46 HETSYN ZPR Z-PRO-PROLINAL HETNAM ZPR N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL FORMUL ZPR C18 H22 N2 O4 RESIDUE ZRA 56 CONECT C1 3 N1 O1 O2 CONECT C2 4 C3 O2 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT CA1 4 CB1 C N1 HA1 CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 4 NE NH1 NH2 HZ CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA1 N2 O CONECT CA2 4 CB2 CT N2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT CT 3 CA2 CM OT CONECT CM 4 CT HM1 HM2 HM3 CONECT N1 3 C1 CA1 HN1 CONECT N2 3 C CA2 HN2 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT O 1 C CONECT OT 1 CT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HZ 1 CZ CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN1 1 N1 CONECT HN2 1 N2 END HET ZRA 56 HETNAM ZRA BENZOYL-ARGININE-ALANINE-METHYL KETONE FORMUL ZRA C18 H29 N5 O4 RESIDUE ZRC 21 CONECT OP1 2 ZR1 P CONECT O1A 1 ZR1 CONECT O1B 1 ZR1 CONECT OP2 2 ZR2 P CONECT O2A 1 ZR2 CONECT O2B 1 ZR2 CONECT OB2 1 ZR2 CONECT OP3 2 ZR3 P CONECT O3A 1 ZR3 CONECT O3B 1 ZR3 CONECT O12 2 ZR1 ZR2 CONECT O23 2 ZR2 ZR3 CONECT O31 2 ZR1 ZR3 CONECT O00 3 ZR1 ZR2 ZR3 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP4 1 P CONECT OB1 1 ZR1 CONECT OB3 1 ZR3 END HET ZRC 21 HETNAM ZRC OXO ZIRCONIUM(IV) CLUSTER FORMUL ZRC O17 P1 Zr3 8- RESIDUE ZST 41 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 N2 C17 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N1 3 C1 N2 C9 CONECT N2 2 C4 N1 CONECT C9 4 N1 C10 H91 H92 CONECT C10 3 C9 N3 S1 CONECT C11 3 C12 C13 S1 CONECT C12 3 C11 C16 N3 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C12 C15 H16 CONECT N3 2 C10 C12 CONECT S1 2 C10 C11 CONECT C17 4 C4 C18 H171 H172 CONECT C18 3 C17 O2 O3 CONECT O2 1 C18 CONECT O3 2 C18 HO3 CONECT C19 4 C15 F1 F2 F3 CONECT F1 1 C19 CONECT F2 1 C19 CONECT F3 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 END HET ZST 41 HETNAM ZST 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLY HETNAM 2 ZST L)METHYL)-1-PHTHALAZINE ACETIC ACID FORMUL ZST C19 H12 F3 N3 O3 S1 RESIDUE ZTW 27 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S6 C14 CONECT S6 2 C5 C7 CONECT C7 3 S6 C8 C15 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O11 C12 CONECT O11 2 C11 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C1 C5 C15 CONECT C15 3 C7 C14 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET ZTW 27 HETNAM ZTW RALOXIFENE CORE FORMUL ZTW C14 H10 O2 S1 RESIDUE ZYA 52 CONECT C1 3 N1 O1 O2 CONECT C2 4 C3 O2 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT CA1 4 CB1 C N1 HA1 CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT C 3 CA1 N2 O CONECT CA2 4 CB2 CT N2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT CT 3 CA2 CM OT CONECT CM 4 CT HM1 HM2 HM3 CONECT N1 3 C1 CA1 HN1 CONECT N2 3 C CA2 HN2 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT OH 2 CZ HO CONECT O 1 C CONECT OT 1 CT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO 1 OH END HET ZYA 52 HETNAM ZYA BENZOYL-TYROSINE-ALANINE-METHYL KETONE FORMUL ZYA C21 H24 N2 O5 RESIDUE ZYX 25 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C1 O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 N2 H81 H82 CONECT N2 3 C8 HN21 HN22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET ZYX 25 HETSYN ZYX P-AMINOETHYL BENZENESULFONAMIDE HETNAM ZYX 4-(2-AMINOETHYL)BENZENESULFONAMIDE FORMUL ZYX C8 H12 N2 O2 S1 RESIDUE ZZ1 20 CONECT O8 1 C8 CONECT C8 3 O8 O1 C7 CONECT O1 2 C8 C11 CONECT C11 3 O1 C10 C4 CONECT C10 3 C11 C1 H10 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C11 C3 C5 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 3 C8 C5 H7 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7 1 C7 END HET ZZ1 20 HETSYN ZZ1 4-METHYLUMBELLIFERYL HETNAM ZZ1 4-METHYL-2H-CHROMEN-2-ONE FORMUL ZZ1 C10 H8 O2 RESIDUE ZZZ 23 CONECT C7 4 N8 C6 H7C1 H7C2 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 N1 C10 CONECT N1 2 C9 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT C10 3 C9 C4 N5 CONECT C4 3 C10 N3 O4 CONECT N3 3 C2 C4 H3 CONECT O4 1 C4 CONECT N5 3 C10 C6 H5 CONECT C6 4 C7 N5 C6A H6 CONECT C6A 3 C6 O6A H6A CONECT O6A 1 C6A CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 N8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3 1 N3 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6A END HET ZZZ 23 HETSYN ZZZ (6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CAR HETSYN 2 ZZZ BALDEHYDE HETNAM ZZZ 6-FORMYLTETRAHYDROPTERIN FORMUL ZZZ C7 H9 N5 O2